null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:46:24 on 15 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-noncs/1vm8-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.ins Phases from ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.phi Native data from ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.hkl Listing output to ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.lst Phases output to ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.phs Poly-Ala trace output to ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 42288 Reflections read from file ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.phi 42288 Reflections read from file ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.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 = 0.434, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.596, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.650, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.656, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.661, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.665, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3225 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 826 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 16.507 1.671 0.796 0.849 1.000 0.562 CB 1.019 B: 20 15.142 1.825 0.691 0.396 0.895 0.684 CB 1.404 C: 8 12.430 1.749 0.511 0.834 1.000 0.857 CB 1.333 D: 7 9.618 1.669 0.727 0.815 0.833 0.833 CB 1.243 E: 23 7.102 1.630 0.816 0.365 0.818 0.500 CB 0.722 F: 36 7.613 1.533 0.384 0.232 0.771 0.343 CB 1.074 G: 7 5.747 1.452 0.234 0.812 1.000 0.500 CB 0.998 H: 14 15.735 1.686 0.774 0.881 0.846 0.538 CB 1.249 8 residues pruned to eliminate duplicates I: 14 11.512 1.532 0.452 0.870 1.000 0.692 CB 1.048 7 residues pruned to eliminate duplicates J: 8 7.665 1.608 0.274 0.877 1.000 1.000 CB 1.027 8 residues pruned to eliminate duplicates K: 7 5.541 1.666 0.529 0.774 0.833 0.667 CB 0.836 L: 8 8.671 1.634 0.726 0.744 1.000 0.571 CB 0.934 8 residues pruned to eliminate duplicates M: 22 10.214 1.703 0.587 0.392 0.810 0.619 CB 1.142 20 residues pruned to eliminate duplicates N: 13 5.358 1.667 0.267 0.299 0.833 0.333 CB 1.100 O: 16 17.737 1.649 0.674 0.880 1.000 0.867 CB 1.201 16 residues pruned to eliminate duplicates P: 6 5.931 1.743 0.453 0.642 1.000 0.400 CB 0.917 Q: 11 6.099 1.484 0.558 0.800 0.900 0.500 CB 0.713 R: 13 13.661 1.897 0.682 0.431 0.917 0.667 CB 1.449 14 residues pruned to eliminate duplicates S: 6 3.022 1.646 0.313 0.673 0.800 0.600 CB 0.666 T: 9 11.359 1.682 0.426 0.768 1.000 1.000 CB 1.320 9 residues pruned to eliminate duplicates U: 10 3.596 1.526 0.375 0.425 0.667 0.667 CB 0.927 V: 9 4.278 1.415 0.193 0.497 1.000 0.625 CB 0.899 W: 14 4.961 1.421 0.402 0.339 0.769 0.308 O 1.070 X: 12 9.237 1.776 0.565 0.632 0.909 0.545 CB 0.973 23 residues pruned to eliminate duplicates Y: 6 11.608 1.700 0.805 0.867 1.000 0.800 O 1.238 7 residues pruned to eliminate duplicates Z: 6 4.089 1.378 0.122 0.669 1.000 0.600 CB 1.012 Z: 8 2.157 1.206 0.273 0.497 0.857 0.429 CB 0.622 Z: 7 8.159 1.770 0.703 0.652 0.833 0.333 CB 1.151 9 residues pruned to eliminate duplicates Z: 6 2.649 1.487 0.370 0.307 0.600 0.600 CB 1.200 Z: 6 7.336 1.505 0.581 0.776 1.000 0.600 O 1.081 Z: 10 6.596 1.622 0.495 0.519 0.889 0.667 CB 1.001 Z: 6 8.015 1.564 1.008 0.849 1.000 1.000 CB 0.846 Z: 16 7.153 1.713 0.472 0.437 0.800 0.467 CB 0.977 12 residues pruned to eliminate duplicates Z: 15 6.093 1.649 0.511 0.307 0.929 0.429 CB 0.872 Z: 13 14.215 1.631 0.647 0.894 1.000 0.917 CB 1.096 8 residues pruned to eliminate duplicates Z: 12 10.810 1.532 0.564 0.840 0.909 0.909 O 1.117 Z: 13 5.129 1.615 0.488 0.329 0.667 0.417 CB 1.114 13 residues pruned to eliminate duplicates Z: 14 4.813 1.542 0.608 0.264 0.769 0.308 CB 0.916 13 residues pruned to eliminate duplicates Z: 8 3.341 1.571 0.307 0.389 0.571 0.286 N 1.211 Z: 6 5.061 1.553 0.201 0.755 1.000 0.800 CB 0.967 3 residues pruned to eliminate duplicates Z: 9 9.892 1.668 0.803 0.893 0.875 0.625 CB 0.954 9 residues pruned to eliminate duplicates Z: 12 15.464 1.621 0.441 0.901 1.000 0.727 CB 1.425 12 residues pruned to eliminate duplicates Z: 7 10.750 1.650 0.593 0.804 1.000 0.833 CB 1.280 7 residues pruned to eliminate duplicates Z: 6 2.146 1.787 -0.304 0.395 0.600 0.600 CB 1.438 Z: 7 5.194 1.683 -0.040 0.813 1.000 0.667 CB 0.999 Z: 19 12.795 1.837 0.647 0.400 0.889 0.556 CB 1.246 19 residues pruned to eliminate duplicates Z: 7 2.927 1.571 0.070 0.304 0.833 0.667 N 1.062 8 1.070 1.448 0.032 0.204 0.714 0.429 CB 0.538 ? Z: 6 5.147 1.564 0.157 0.588 1.000 0.600 CB 1.169 Z: 6 3.261 1.562 0.263 0.587 0.600 0.400 O 1.133 Z: 7 3.018 1.460 0.434 0.382 0.667 0.500 CB 1.002 Z: 11 5.509 1.651 0.031 0.453 0.900 0.600 CB 1.193 Z: 6 2.572 1.547 0.335 0.215 0.600 0.400 N 1.298 Z: 8 8.272 1.559 0.258 0.885 1.000 0.857 O 1.151 Z: 10 10.235 1.528 0.854 0.772 0.889 0.778 CB 1.065 10 residues pruned to eliminate duplicates Z: 19 6.827 1.570 0.417 0.403 0.833 0.389 CB 0.961 Z: 6 3.544 1.427 0.734 0.368 1.000 0.600 N 0.738 Z: 6 3.346 1.503 0.653 0.701 0.800 0.600 N 0.627 6 residues pruned to eliminate duplicates Z: 6 9.430 1.590 1.150 0.677 0.800 0.800 N 1.310 6 residues pruned to eliminate duplicates Z: 9 3.831 1.421 0.593 0.287 0.875 0.375 CB 0.869 Z: 6 3.172 1.560 0.163 0.653 1.000 0.800 CB 0.679 Z: 7 7.865 1.490 0.543 0.829 1.000 0.333 CB 1.051 7 residues pruned to eliminate duplicates Z: 8 2.624 1.146 0.375 0.385 0.857 0.571 N 0.831 Z: 8 3.135 1.483 0.486 0.412 0.714 0.429 CB 0.826 6 1.504 1.444 0.620 0.275 0.600 0.400 CB 0.619 ? Z: 7 3.593 1.413 0.278 0.459 0.833 0.500 O 1.016 Z: 7 2.880 1.317 0.353 0.339 0.667 0.333 CB 1.180 Z: 6 2.821 1.627 0.231 0.297 0.600 0.400 N 1.317 Z: 7 4.407 1.530 0.195 0.551 0.833 0.833 CB 1.124 Z: 8 5.250 1.467 0.739 0.574 0.857 0.714 CB 0.846 6 1.630 1.300 0.877 0.534 0.600 0.600 CB 0.482 ? Z: 6 2.894 1.353 1.067 0.299 0.600 0.400 CB 0.966 Z: 8 3.608 1.585 0.201 0.446 0.714 0.429 CB 1.060 Z: 9 2.919 1.306 0.482 0.506 0.625 0.500 O 0.848 Z: 7 3.373 1.374 0.494 0.332 0.833 0.500 CB 0.967 Z: 19 18.645 1.631 0.724 0.792 0.833 0.556 N 1.451 18 residues pruned to eliminate duplicates Z: 7 3.547 1.484 0.057 0.661 0.833 0.833 N 0.954 3 residues pruned to eliminate duplicates Z: 16 13.738 1.380 0.830 0.774 1.000 0.867 N 1.103 10 residues pruned to eliminate duplicates Z: 10 6.984 1.526 0.626 0.504 0.889 0.556 CB 1.052 10 residues pruned to eliminate duplicates Z: 6 5.280 1.574 0.487 0.848 0.800 0.800 CB 0.935 6 residues pruned to eliminate duplicates Z: 10 5.068 1.505 0.536 0.496 0.667 0.333 CB 1.100 8 residues pruned to eliminate duplicates Z: 8 4.194 1.490 0.119 0.685 0.857 0.714 N 0.936 Z: 7 4.642 1.617 0.091 0.805 1.000 0.667 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 3.550 1.466 0.139 0.444 0.800 0.600 CB 1.259 7 residues pruned to eliminate duplicates Z: 13 3.790 1.699 0.253 0.173 0.667 0.167 CB 1.146 13 residues pruned to eliminate duplicates Z: 7 2.521 1.594 -0.027 0.224 0.833 0.167 CB 1.099 Z: 10 4.667 1.537 0.434 0.493 0.778 0.556 CB 0.914 Z: 7 3.795 1.330 0.290 0.617 0.833 0.667 CB 0.970 4 residues pruned to eliminate duplicates Z: 6 2.662 1.197 1.345 0.674 0.800 0.800 CB 0.452 Z: 10 2.918 1.288 0.244 0.332 0.778 0.333 O 0.939 Z: 6 5.327 1.473 0.571 0.821 0.800 0.800 CB 0.974 5 residues pruned to eliminate duplicates Z: 14 11.001 1.593 0.816 0.680 0.846 0.538 CB 1.056 14 residues pruned to eliminate duplicates Z: 6 3.545 1.579 0.429 0.490 0.600 0.600 CB 1.182 Z: 9 3.612 1.217 0.288 0.803 0.750 0.625 CB 0.834 Z: 6 3.954 1.142 0.660 0.695 1.000 0.400 CA 0.780 Z: 8 3.387 1.448 0.542 0.344 0.714 0.571 CB 0.951 Z: 8 2.333 1.180 0.220 0.412 0.857 0.571 CB 0.784 8 residues pruned to eliminate duplicates Z: 10 3.359 1.636 0.176 0.213 0.778 0.222 N 1.049 Z: 6 3.138 1.452 0.441 0.364 0.800 0.600 CB 0.971 Z: 11 10.966 1.527 0.762 0.769 1.000 0.700 CB 1.016 10 residues pruned to eliminate duplicates Z: 7 2.625 1.364 0.306 0.563 1.000 0.667 CB 0.566 Z: 9 7.691 1.473 1.044 0.707 0.750 0.500 CB 0.998 9 residues pruned to eliminate duplicates Z: 8 5.270 1.516 0.629 0.314 0.857 0.429 CB 1.157 Z: 6 7.075 1.298 0.748 0.873 1.000 0.800 C 1.016 Z: 8 2.895 1.482 0.106 0.409 0.714 0.429 N 1.028 Z: 6 3.003 1.445 0.489 0.747 1.000 0.400 CB 0.500 Z: 6 4.573 1.443 0.448 0.567 1.000 0.600 N 0.918 Z: 6 2.451 1.409 0.515 0.463 1.000 0.400 CB 0.533 Z: 14 12.312 1.533 0.747 0.876 0.923 0.846 N 1.004 18 residues pruned to eliminate duplicates Z: 8 3.645 1.411 0.397 0.319 0.857 0.429 CB 0.996 Z: 7 5.385 1.685 0.331 0.561 0.833 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 17 19.572 1.525 1.147 0.852 1.000 0.750 CB 1.106 12 residues pruned to eliminate duplicates Z: 8 7.249 1.588 0.603 0.739 0.714 0.429 CB 1.217 8 residues pruned to eliminate duplicates Z: 10 3.077 1.564 0.163 0.427 0.889 0.667 CB 0.685 Z: 9 9.304 1.599 0.742 0.910 1.000 0.625 CB 0.837 9 residues pruned to eliminate duplicates Z: 6 4.633 1.506 0.143 0.603 0.800 0.600 CB 1.365 Z: 6 2.605 1.519 0.182 0.210 0.800 0.600 O 1.143 Z: 8 2.374 1.557 0.888 0.311 0.571 0.143 CB 0.659 Z: 7 5.481 1.717 0.681 0.318 1.000 0.500 CB 0.948 7 residues pruned to eliminate duplicates Z: 8 4.530 1.542 0.167 0.509 0.857 0.571 CB 1.100 Z: 8 3.599 1.654 0.251 0.214 0.714 0.286 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 3.976 1.569 0.165 0.491 0.800 0.600 CB 1.228 Z: 8 2.839 1.530 0.532 0.406 0.714 0.429 CB 0.707 Z: 6 3.044 1.413 0.250 0.622 0.800 0.600 CB 0.859 Z: 6 5.586 1.530 0.401 0.595 1.000 0.800 CA 1.065 Z: 8 3.533 1.562 0.439 0.188 0.857 0.143 CB 1.008 8 residues pruned to eliminate duplicates 6 0.910 1.499 0.236 0.604 0.800 0.400 CB 0.249 ? Z: 8 5.038 1.634 0.898 0.295 0.857 0.571 CB 0.901 Z: 9 3.811 1.629 0.412 0.467 0.750 0.500 CB 0.808 5 residues pruned to eliminate duplicates Z: 13 10.511 1.720 0.584 0.621 1.000 0.667 CB 0.994 15 residues pruned to eliminate duplicates Z: 6 4.728 1.587 0.163 0.514 1.000 0.600 CB 1.130 Z: 11 2.284 1.236 0.687 0.237 0.700 0.300 CB 0.671 Z: 7 6.768 1.615 0.343 0.472 1.000 0.500 CB 1.310 6 residues pruned to eliminate duplicates Z: 8 3.124 1.524 0.226 0.379 0.714 0.429 N 1.007 Z: 7 3.945 1.379 0.164 0.689 0.833 0.833 C 1.013 Z: 7 4.319 1.579 0.917 0.247 0.667 0.500 O 1.170 Z: 6 4.473 1.353 0.633 0.744 0.800 0.600 CB 0.910 Z: 12 6.382 1.685 0.524 0.488 0.727 0.455 CB 1.043 12 residues pruned to eliminate duplicates Z: 11 2.836 1.441 0.381 0.305 0.600 0.400 CB 0.933 Z: 6 9.640 1.535 1.202 0.701 1.000 1.000 CB 1.063 6 1.891 1.247 0.735 0.443 0.800 0.600 CB 0.518 ? Z: 8 3.370 1.445 0.304 0.306 0.857 0.286 CB 0.979 Z: 6 3.083 1.568 0.392 0.552 0.600 0.600 CB 1.001 Z: 6 3.303 1.416 0.129 0.532 1.000 0.800 CB 0.895 Z: 7 6.273 1.608 0.740 0.712 0.667 0.667 CB 1.132 Z: 6 2.436 1.494 0.268 0.298 1.000 0.800 CB 0.720 Z: 16 10.920 1.462 0.771 0.815 0.933 0.867 N 0.887 16 residues pruned to eliminate duplicates Z: 6 5.726 1.621 0.803 0.613 0.800 0.800 CB 0.984 Z: 6 2.128 1.227 0.258 0.339 0.800 0.600 CB 0.919 Z: 9 2.179 1.273 0.168 0.182 0.875 0.375 CB 0.869 Z: 6 4.833 1.545 0.040 0.582 1.000 0.600 N 1.243 Z: 7 3.302 1.359 0.495 0.431 0.667 0.500 O 1.069 Z: 8 3.558 1.228 0.476 0.613 0.714 0.429 CB 0.933 Z: 8 3.741 1.466 0.201 0.759 1.000 0.571 CB 0.638 Z: 7 2.269 1.340 0.197 0.468 0.667 0.500 CB 0.895 7 1.750 1.023 0.772 0.492 0.667 0.333 CB 0.596 ? Z: 7 2.694 1.423 0.192 0.342 0.667 0.333 O 1.155 Z: 15 6.803 1.654 0.380 0.292 0.929 0.500 N 1.083 10 residues pruned to eliminate duplicates Z: 26 10.177 1.722 0.569 0.374 0.680 0.320 CB 1.268 49 residues pruned to eliminate duplicates Z: 6 2.338 1.468 0.547 0.299 0.600 0.400 N 0.960 Z: 7 5.749 1.433 0.875 0.362 0.833 0.500 CB 1.216 Z: 7 4.762 1.478 0.434 0.356 0.833 0.667 CB 1.286 Z: 6 3.112 1.344 0.422 0.224 1.000 0.000 N 1.006 Z: 6 5.406 1.470 0.425 0.881 1.000 1.000 CB 0.836 6 1.720 1.094 0.487 0.299 0.800 0.400 CB 0.740 ? Z: 7 3.891 1.592 0.566 0.234 0.667 0.333 CA 1.302 Z: 16 6.356 1.591 0.451 0.276 0.800 0.400 CB 1.146 Z: 11 4.265 1.505 0.347 0.362 0.700 0.200 CB 1.102 6 residues pruned to eliminate duplicates Z: 9 2.709 1.413 0.419 0.377 0.625 0.500 CB 0.872 Z: 8 2.608 1.380 0.079 0.285 0.714 0.429 CB 1.180 7 1.761 1.254 0.319 0.388 0.500 0.500 CB 0.979 ? Z: 7 6.003 1.421 0.869 0.745 0.667 0.500 CA 1.112 Z: 7 4.514 1.553 0.382 0.690 0.833 0.500 CB 0.866 7 residues pruned to eliminate duplicates 6 1.093 1.114 0.456 0.380 0.800 0.400 N 0.428 ? Z: 6 3.945 1.284 0.830 0.448 0.800 0.400 N 0.990 Z: 8 4.977 1.368 0.504 0.854 1.000 0.857 CB 0.675 Z: 11 7.022 1.516 0.442 0.419 0.900 0.600 O 1.228 11 residues pruned to eliminate duplicates Z: 7 2.466 1.313 0.427 0.333 0.667 0.333 O 0.967 Z: 11 3.737 1.501 0.342 0.351 0.700 0.500 CB 0.984 6 residues pruned to eliminate duplicates Z: 18 4.971 1.546 0.295 0.264 0.824 0.235 CB 0.957 8 residues pruned to eliminate duplicates 387 residues left after pruning, divided into chains as follows: A: 7 B: 17 C: 6 D: 7 E: 21 F: 10 G: 6 H: 7 I: 27 J: 11 K: 8 L: 10 M: 9 N: 20 O: 6 P: 17 Q: 10 R: 7 S: 9 T: 6 U: 8 V: 11 W: 8 X: 6 Y: 6 Z: 6 Z: 10 Z: 17 Z: 6 Z: 12 Z: 6 Z: 7 Z: 7 Z: 15 Z: 12 Z: 7 Z: 8 Z: 7 Z: 7 CC for partial structure against native data = 16.62 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.478, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.577, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.670, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.710, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.711, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.711, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3121 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 756 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 23.609 2.012 0.628 0.862 0.944 0.778 CB 1.320 B: 26 20.309 2.014 0.714 0.499 0.880 0.560 CB 1.339 C: 16 15.005 2.026 0.591 0.569 0.800 0.733 CB 1.406 16 residues pruned to eliminate duplicates D: 20 11.771 2.004 0.256 0.552 0.842 0.526 CB 1.211 E: 18 23.830 2.027 0.587 0.874 1.000 0.706 CB 1.307 19 residues pruned to eliminate duplicates F: 14 18.643 1.855 1.000 0.729 1.000 0.692 CB 1.134 G: 18 24.633 2.043 0.513 0.855 1.000 0.882 CB 1.427 18 residues pruned to eliminate duplicates H: 23 25.095 1.895 0.861 0.871 0.864 0.682 CB 1.281 I: 18 31.021 2.076 0.718 0.885 1.000 0.824 CB 1.524 18 residues pruned to eliminate duplicates J: 15 21.207 1.987 0.536 0.886 1.000 0.786 CB 1.339 15 residues pruned to eliminate duplicates K: 18 26.321 2.245 0.791 0.473 0.941 0.647 CB 1.734 26 residues pruned to eliminate duplicates L: 15 23.798 2.096 0.985 0.881 0.857 0.714 CB 1.291 15 residues pruned to eliminate duplicates M: 11 14.439 1.994 0.477 0.830 0.900 0.800 CB 1.295 11 residues pruned to eliminate duplicates N: 8 16.285 1.867 0.822 0.836 0.857 0.571 N 1.580 O: 7 14.330 2.071 0.532 0.861 0.833 0.833 CB 1.626 8 residues pruned to eliminate duplicates P: 6 4.508 1.886 -0.307 0.672 1.000 0.800 CB 1.317 Q: 21 22.721 1.974 0.465 0.877 0.900 0.850 CB 1.417 21 residues pruned to eliminate duplicates R: 7 12.978 1.876 0.559 0.773 1.000 0.667 CB 1.423 S: 15 9.661 1.743 0.665 0.253 0.857 0.357 CB 1.379 T: 24 13.515 1.950 0.472 0.437 0.870 0.522 CB 1.205 20 residues pruned to eliminate duplicates U: 18 22.041 2.002 0.496 0.847 1.000 0.882 CB 1.325 18 residues pruned to eliminate duplicates V: 22 20.277 1.843 0.724 0.905 0.952 0.857 CB 1.041 W: 27 10.251 1.763 0.456 0.391 0.808 0.462 CB 1.089 27 residues pruned to eliminate duplicates X: 26 16.551 1.903 0.780 0.580 0.760 0.520 CB 1.191 24 residues pruned to eliminate duplicates Y: 7 7.914 1.965 0.412 0.757 1.000 0.833 CB 0.927 Z: 7 6.076 1.715 0.858 0.381 0.667 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 15 14.183 2.096 0.550 0.395 0.857 0.643 CB 1.521 15 residues pruned to eliminate duplicates Z: 6 4.227 1.719 0.038 0.279 1.000 0.800 O 1.360 Z: 10 5.487 1.789 0.532 0.356 0.889 0.556 CB 0.877 Z: 21 17.093 2.159 0.807 0.378 0.850 0.500 CB 1.313 21 residues pruned to eliminate duplicates Z: 6 9.403 1.983 0.291 0.659 1.000 0.400 CB 1.418 Z: 17 19.024 2.024 0.159 0.836 1.000 0.875 CB 1.517 17 residues pruned to eliminate duplicates Z: 10 9.583 1.774 0.746 0.833 1.000 0.667 CB 0.774 Z: 8 7.816 1.741 1.023 0.403 0.714 0.429 N 1.301 7 residues pruned to eliminate duplicates Z: 10 7.953 1.837 0.725 0.248 0.889 0.667 CB 1.258 Z: 17 24.197 2.084 0.488 0.892 1.000 0.875 CB 1.402 17 residues pruned to eliminate duplicates Z: 9 8.877 1.745 0.524 0.617 0.875 0.750 CB 1.208 Z: 25 11.748 1.929 0.415 0.291 0.792 0.458 CB 1.404 Z: 6 6.760 1.855 0.010 0.482 1.000 0.800 CB 1.643 Z: 20 23.583 1.916 0.916 0.877 0.947 0.684 CB 1.130 22 residues pruned to eliminate duplicates Z: 15 6.183 1.701 0.464 0.258 0.786 0.429 CB 1.114 Z: 7 10.632 1.695 0.737 0.839 1.000 0.500 CB 1.101 Z: 6 3.506 1.567 0.162 0.475 1.000 0.800 N 0.884 Z: 20 21.390 2.110 0.772 0.431 0.895 0.474 CB 1.575 20 residues pruned to eliminate duplicates Z: 16 15.107 1.644 0.817 0.859 0.933 0.733 CB 1.030 10 residues pruned to eliminate duplicates Z: 10 8.905 1.704 0.598 0.808 0.778 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 7 10.789 1.912 0.641 0.829 0.667 0.500 N 1.584 Z: 23 20.711 2.055 0.798 0.491 0.909 0.636 CB 1.326 23 residues pruned to eliminate duplicates Z: 8 2.916 1.838 0.397 0.354 0.714 0.429 CB 0.703 Z: 7 9.162 1.616 0.882 0.805 0.833 0.833 CB 1.130 Z: 7 12.640 2.072 0.291 0.864 1.000 0.833 CB 1.414 Z: 10 12.216 2.065 0.295 0.397 1.000 0.556 CB 1.698 10 residues pruned to eliminate duplicates Z: 9 9.366 1.611 0.570 0.564 0.875 0.625 CB 1.406 Z: 23 29.702 1.897 0.873 0.901 1.000 0.591 CB 1.272 23 residues pruned to eliminate duplicates Z: 8 9.780 2.020 0.293 0.809 0.857 0.714 CB 1.261 7 residues pruned to eliminate duplicates Z: 6 6.317 1.995 0.241 0.475 0.800 0.800 CB 1.462 Z: 23 31.403 1.918 0.778 0.888 1.000 0.773 CB 1.414 23 residues pruned to eliminate duplicates Z: 14 8.185 1.789 0.770 0.523 0.769 0.692 CB 0.911 Z: 25 10.026 1.881 0.335 0.350 0.792 0.625 CB 1.210 19 residues pruned to eliminate duplicates Z: 8 9.819 1.624 0.691 0.757 0.857 0.571 O 1.255 7 residues pruned to eliminate duplicates Z: 8 5.306 1.784 0.757 0.400 0.714 0.429 CB 0.995 Z: 7 9.215 1.929 0.643 0.586 0.833 0.667 CB 1.312 7 residues pruned to eliminate duplicates Z: 7 8.430 1.735 0.220 0.878 1.000 0.833 CB 1.179 Z: 10 5.922 1.615 0.239 0.566 0.778 0.444 O 1.190 10 residues pruned to eliminate duplicates Z: 22 32.592 2.020 0.774 0.882 1.000 0.667 CB 1.436 22 residues pruned to eliminate duplicates Z: 12 11.372 1.796 0.551 0.796 0.818 0.364 CB 1.161 Z: 8 5.295 1.672 0.325 0.533 0.714 0.571 O 1.224 7 residues pruned to eliminate duplicates Z: 10 10.760 1.618 0.752 0.689 0.889 0.333 CB 1.197 10 residues pruned to eliminate duplicates Z: 21 27.814 1.987 0.695 0.903 0.950 0.650 CB 1.385 21 residues pruned to eliminate duplicates Z: 18 8.807 1.911 0.420 0.339 0.765 0.412 CB 1.227 18 residues pruned to eliminate duplicates Z: 8 6.188 1.507 0.979 0.511 0.714 0.714 CB 1.086 Z: 8 12.607 1.719 0.741 0.738 0.857 0.571 CA 1.501 8 residues pruned to eliminate duplicates 8 1.746 1.727 0.572 0.834 0.714 0.571 CB 0.255 ? Z: 11 7.464 1.809 0.123 0.602 1.000 0.700 CB 1.053 Z: 7 8.840 1.669 0.633 0.806 1.000 1.000 CB 1.013 7 residues pruned to eliminate duplicates Z: 22 17.447 1.796 0.647 0.842 0.952 0.714 CB 1.007 22 residues pruned to eliminate duplicates Z: 20 23.065 1.937 0.900 0.829 0.947 0.526 CB 1.142 20 residues pruned to eliminate duplicates Z: 7 4.273 1.726 0.306 0.317 0.667 0.500 CB 1.421 Z: 22 29.566 1.968 0.557 0.889 1.000 0.762 CB 1.516 22 residues pruned to eliminate duplicates Z: 18 19.193 1.975 0.501 0.843 1.000 0.882 CB 1.170 18 residues pruned to eliminate duplicates Z: 7 4.436 1.902 -0.078 0.846 0.833 0.667 CB 0.921 7 residues pruned to eliminate duplicates Z: 8 13.017 1.977 0.493 0.820 0.857 0.571 CB 1.473 7 residues pruned to eliminate duplicates Z: 6 5.313 1.500 0.858 0.474 0.800 0.400 CB 1.094 Z: 18 24.304 2.001 0.502 0.802 1.000 0.765 CB 1.506 18 residues pruned to eliminate duplicates Z: 19 13.790 1.991 0.414 0.568 0.889 0.611 CB 1.216 19 residues pruned to eliminate duplicates Z: 7 4.732 1.694 0.344 0.547 0.833 0.667 CB 0.972 7 residues pruned to eliminate duplicates Z: 10 6.050 1.795 0.385 0.377 0.778 0.333 CB 1.189 Z: 20 14.174 2.000 0.506 0.537 0.895 0.579 CB 1.163 20 residues pruned to eliminate duplicates Z: 10 5.250 1.566 -0.071 0.678 0.889 0.556 CB 1.149 Z: 22 29.472 1.926 0.823 0.841 1.000 0.571 CB 1.365 22 residues pruned to eliminate duplicates Z: 6 4.306 1.912 0.201 0.489 0.600 0.600 CB 1.413 6 residues pruned to eliminate duplicates Z: 22 27.627 1.935 0.763 0.788 0.952 0.476 CB 1.441 22 residues pruned to eliminate duplicates Z: 7 8.450 1.883 0.190 0.649 1.000 0.667 CB 1.339 6 residues pruned to eliminate duplicates Z: 17 12.721 2.059 0.547 0.477 0.812 0.562 CB 1.258 17 residues pruned to eliminate duplicates Z: 7 2.780 1.488 0.005 0.563 0.667 0.333 O 1.071 7 residues pruned to eliminate duplicates Z: 7 3.145 1.617 0.384 0.241 0.667 0.500 CB 1.162 Z: 18 27.890 1.897 1.162 0.868 1.000 0.706 CB 1.206 20 residues pruned to eliminate duplicates Z: 15 17.338 1.925 0.373 0.907 0.929 0.857 CB 1.342 15 residues pruned to eliminate duplicates Z: 7 5.670 1.671 -0.055 0.799 1.000 0.667 CB 1.128 Z: 17 24.140 2.019 0.684 0.818 0.938 0.688 CB 1.437 17 residues pruned to eliminate duplicates Z: 9 3.839 1.478 0.428 0.308 0.750 0.500 N 1.061 Z: 6 13.120 1.615 0.839 0.888 1.000 1.000 C 1.423 6 residues pruned to eliminate duplicates Z: 23 11.192 1.865 0.305 0.415 0.818 0.500 CB 1.310 23 residues pruned to eliminate duplicates Z: 15 14.241 1.856 0.980 0.901 0.929 0.571 CB 0.796 15 residues pruned to eliminate duplicates Z: 10 4.474 1.632 0.329 0.330 1.000 0.444 CB 0.828 Z: 6 3.396 1.734 0.246 0.381 0.600 0.400 CB 1.330 6 residues pruned to eliminate duplicates Z: 6 4.193 1.835 0.046 0.468 0.800 0.400 CB 1.262 Z: 15 19.191 1.719 1.036 0.784 1.000 0.714 CB 1.142 14 residues pruned to eliminate duplicates Z: 6 6.893 1.655 0.707 0.827 1.000 0.400 CB 0.822 Z: 32 23.497 1.998 0.662 0.516 0.871 0.516 CB 1.436 32 residues pruned to eliminate duplicates Z: 8 2.702 1.726 0.033 0.203 0.571 0.429 CB 1.425 5 residues pruned to eliminate duplicates 6 1.844 1.291 0.419 0.261 0.600 0.200 CA 0.986 ? Z: 10 5.243 1.788 0.430 0.331 0.778 0.333 CB 1.057 7 residues pruned to eliminate duplicates Z: 10 12.033 1.830 0.493 0.872 0.889 0.667 CB 1.204 10 residues pruned to eliminate duplicates Z: 11 6.579 1.215 0.795 0.708 0.900 0.300 CB 0.877 Z: 6 6.579 1.636 0.441 0.486 1.000 0.600 O 1.266 Z: 6 13.323 1.687 1.215 0.714 1.000 0.800 CA 1.313 6 residues pruned to eliminate duplicates Z: 6 2.964 1.703 0.945 0.838 0.600 0.600 CB 0.499 Z: 16 6.714 1.876 0.590 0.440 0.733 0.533 CB 0.844 16 residues pruned to eliminate duplicates Z: 8 9.206 1.606 0.780 0.842 0.714 0.714 N 1.269 7 residues pruned to eliminate duplicates Z: 11 21.796 2.088 0.936 0.907 1.000 0.900 CB 1.212 16 residues pruned to eliminate duplicates Z: 11 12.354 1.837 0.858 0.855 1.000 0.800 CB 0.845 12 residues pruned to eliminate duplicates Z: 8 2.199 1.556 0.782 0.783 0.857 0.571 CB 0.273 Z: 10 7.970 1.580 0.621 0.727 0.778 0.556 CB 1.087 10 residues pruned to eliminate duplicates Z: 17 9.400 2.006 0.040 0.399 0.875 0.438 CB 1.432 17 residues pruned to eliminate duplicates Z: 8 3.484 1.810 0.216 0.248 0.857 0.429 CB 0.933 5 residues pruned to eliminate duplicates Z: 18 18.192 1.688 0.839 0.822 1.000 0.706 CB 1.075 18 residues pruned to eliminate duplicates Z: 6 8.052 1.746 1.171 0.832 0.800 0.800 CB 0.892 Z: 6 2.460 1.678 0.090 0.409 0.800 0.400 CB 0.827 Z: 6 3.506 1.777 0.065 0.310 0.800 0.400 CB 1.279 4 residues pruned to eliminate duplicates Z: 11 4.329 1.506 0.254 0.440 0.700 0.400 O 1.101 11 residues pruned to eliminate duplicates Z: 14 11.253 1.866 0.498 0.387 0.923 0.462 CB 1.363 14 residues pruned to eliminate duplicates Z: 10 4.209 1.429 0.300 0.361 0.889 0.556 CB 0.987 11 residues pruned to eliminate duplicates Z: 18 16.098 1.886 0.711 0.644 0.882 0.647 CB 1.199 18 residues pruned to eliminate duplicates Z: 13 25.531 1.897 1.127 0.811 1.000 0.917 CB 1.393 13 residues pruned to eliminate duplicates Z: 11 10.211 1.893 0.830 0.807 0.800 0.500 CB 0.892 12 residues pruned to eliminate duplicates Z: 10 8.337 1.736 0.586 0.814 0.889 0.778 CB 0.864 8 residues pruned to eliminate duplicates Z: 8 3.788 1.626 0.192 0.421 0.857 0.571 CB 0.936 Z: 11 5.968 1.844 0.068 0.267 0.900 0.400 CB 1.388 Z: 15 6.194 1.679 0.491 0.284 0.786 0.500 CB 1.073 15 residues pruned to eliminate duplicates Z: 11 7.019 1.594 0.522 0.441 0.800 0.500 CB 1.215 8 residues pruned to eliminate duplicates Z: 11 5.907 1.709 0.330 0.452 0.900 0.600 CB 0.959 7 residues pruned to eliminate duplicates Z: 11 5.889 1.785 0.112 0.562 0.800 0.500 CB 1.104 Z: 15 13.594 1.665 0.487 0.902 1.000 0.857 CB 1.047 15 residues pruned to eliminate duplicates Z: 11 8.526 1.699 0.611 0.749 0.900 0.800 CB 0.876 Z: 9 4.628 1.605 0.493 0.564 0.625 0.500 CB 1.027 Z: 10 6.237 1.729 0.511 0.557 0.778 0.556 CB 0.968 10 residues pruned to eliminate duplicates Z: 18 30.187 2.043 0.931 0.891 1.000 0.765 CB 1.334 18 residues pruned to eliminate duplicates Z: 6 5.494 1.889 0.407 0.848 1.000 1.000 CB 0.685 Z: 9 8.291 1.701 0.860 0.688 0.875 0.750 CB 0.891 9 residues pruned to eliminate duplicates Z: 11 9.132 1.541 0.824 0.813 0.700 0.400 N 1.118 14 residues pruned to eliminate duplicates Z: 7 6.749 1.776 0.836 0.248 1.000 0.667 CB 1.130 Z: 21 19.876 2.136 0.853 0.403 0.900 0.600 CB 1.382 21 residues pruned to eliminate duplicates Z: 8 3.708 1.504 0.524 0.480 0.714 0.429 CB 0.873 Z: 7 8.107 1.794 0.459 0.762 0.667 0.500 CB 1.503 7 residues pruned to eliminate duplicates Z: 10 7.431 1.802 0.283 0.891 1.000 0.889 CB 0.770 10 residues pruned to eliminate duplicates Z: 9 5.203 1.481 0.261 0.399 1.000 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 5.619 1.720 0.478 0.750 0.800 0.400 CB 0.988 8 residues pruned to eliminate duplicates Z: 17 29.613 2.083 0.843 0.918 1.000 0.750 CB 1.360 17 residues pruned to eliminate duplicates Z: 8 3.624 1.495 0.234 0.493 0.714 0.571 CB 1.047 Z: 6 3.323 1.561 0.036 0.596 0.800 0.800 CB 1.048 Z: 7 11.416 1.724 0.955 0.816 1.000 0.833 N 1.051 7 residues pruned to eliminate duplicates Z: 16 13.346 1.839 0.635 0.882 0.933 0.467 CB 0.888 16 residues pruned to eliminate duplicates Z: 8 2.233 1.654 -0.148 0.207 0.857 0.429 CB 0.988 8 residues pruned to eliminate duplicates Z: 6 3.193 1.371 0.961 0.709 1.000 0.600 N 0.439 Z: 13 7.526 1.727 0.139 0.559 0.833 0.583 CB 1.252 12 residues pruned to eliminate duplicates Z: 7 9.814 1.777 0.875 0.870 1.000 0.667 CB 0.878 7 residues pruned to eliminate duplicates Z: 9 6.967 1.859 0.167 0.466 1.000 0.625 CB 1.175 9 residues pruned to eliminate duplicates Z: 7 11.606 1.768 0.600 0.843 1.000 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 23 30.185 1.910 0.860 0.881 1.000 0.591 CB 1.312 23 residues pruned to eliminate duplicates Z: 7 10.165 1.715 0.786 0.681 0.833 0.833 CB 1.377 6 residues pruned to eliminate duplicates Z: 8 5.801 1.946 0.190 0.320 0.714 0.286 N 1.616 6 1.985 1.753 0.000 0.801 0.800 0.800 CB 0.486 ? Z: 10 9.826 1.624 0.305 0.830 1.000 0.444 CB 1.161 10 residues pruned to eliminate duplicates Z: 7 5.066 1.515 0.687 0.520 0.833 0.833 CB 0.952 Z: 9 7.107 1.989 0.498 0.532 0.875 0.750 CB 0.933 6 residues pruned to eliminate duplicates Z: 12 7.574 1.839 -0.037 0.528 1.000 0.636 CB 1.254 12 residues pruned to eliminate duplicates Z: 8 7.227 1.651 0.349 0.727 0.857 0.714 CB 1.165 10 residues pruned to eliminate duplicates Z: 8 5.497 2.039 0.257 0.468 0.857 0.571 CB 0.977 Z: 7 5.583 1.652 0.983 0.655 0.833 0.667 CB 0.723 6 1.831 1.615 -0.134 0.445 0.600 0.400 CB 1.033 ? Z: 20 10.857 1.879 0.301 0.489 0.895 0.526 CB 1.152 20 residues pruned to eliminate duplicates Z: 10 6.023 1.807 0.860 0.311 0.667 0.444 CB 1.104 6 residues pruned to eliminate duplicates Z: 7 5.563 1.514 0.388 0.835 1.000 0.833 CB 0.810 6 residues pruned to eliminate duplicates Z: 8 13.294 2.001 0.278 0.828 1.000 0.714 CB 1.480 8 residues pruned to eliminate duplicates 6 1.047 1.427 0.246 0.355 0.600 0.600 CB 0.514 ? Z: 7 11.017 2.044 0.174 0.801 1.000 1.000 CB 1.441 7 residues pruned to eliminate duplicates 6 1.589 1.326 0.756 0.784 0.800 0.600 CB 0.297 ? Z: 6 4.119 1.330 -0.011 0.767 1.000 0.600 CB 1.105 Z: 11 11.095 1.934 0.439 0.401 1.000 0.700 CB 1.400 12 residues pruned to eliminate duplicates Z: 8 4.802 1.622 0.317 0.304 0.857 0.571 C 1.233 Z: 6 8.272 1.664 0.678 0.828 1.000 0.600 CB 0.998 6 residues pruned to eliminate duplicates Z: 10 7.931 1.623 0.932 0.551 0.778 0.444 CB 1.031 8 residues pruned to eliminate duplicates Z: 11 4.495 1.879 0.184 0.140 0.800 0.500 CB 1.248 11 residues pruned to eliminate duplicates Z: 16 5.296 1.698 0.527 0.327 0.600 0.200 CB 1.063 14 residues pruned to eliminate duplicates Z: 17 5.058 1.696 0.146 0.258 0.688 0.250 CB 1.249 8 residues pruned to eliminate duplicates Z: 8 9.260 1.775 0.457 0.876 1.000 1.000 CB 0.983 6 residues pruned to eliminate duplicates Z: 12 21.598 1.968 0.919 0.811 1.000 0.818 CB 1.315 12 residues pruned to eliminate duplicates Z: 20 23.658 1.932 0.682 0.917 1.000 0.895 CB 1.179 16 residues pruned to eliminate duplicates Z: 15 9.408 1.807 0.532 0.517 1.000 0.571 CB 0.893 17 residues pruned to eliminate duplicates Z: 7 8.478 1.696 0.621 0.852 1.000 0.667 N 0.931 7 residues pruned to eliminate duplicates Z: 6 4.554 1.492 0.793 0.750 0.800 0.400 N 0.762 Z: 6 13.288 2.005 0.883 0.847 0.800 0.800 CB 1.461 Z: 8 3.495 1.509 0.225 0.441 0.857 0.714 CB 0.886 Z: 6 2.020 1.435 -0.033 0.566 0.800 0.600 CB 0.764 Z: 6 4.974 1.452 0.510 0.674 0.800 0.600 CB 1.080 Z: 6 2.983 1.737 0.172 0.267 0.800 0.400 CB 1.068 Z: 10 14.293 1.983 0.183 0.798 1.000 0.778 CB 1.564 10 residues pruned to eliminate duplicates Z: 24 12.442 1.810 0.403 0.540 0.913 0.478 CB 1.076 24 residues pruned to eliminate duplicates Z: 14 9.344 1.787 0.385 0.468 0.769 0.538 N 1.406 10 residues pruned to eliminate duplicates Z: 7 4.230 1.510 0.615 0.801 0.500 0.333 CB 1.088 5 residues pruned to eliminate duplicates Z: 7 3.688 1.484 0.514 0.423 0.833 0.833 N 0.871 Z: 12 8.140 1.769 0.223 0.493 0.909 0.636 CB 1.256 12 residues pruned to eliminate duplicates Z: 9 7.473 1.790 0.969 0.825 1.000 0.750 CB 0.566 9 residues pruned to eliminate duplicates 6 1.282 1.291 -0.137 0.435 1.000 0.600 CB 0.551 ? Z: 8 4.260 1.575 1.051 0.437 0.571 0.571 CB 0.930 Z: 7 5.112 1.438 0.384 0.539 0.833 0.500 CB 1.210 7 1.795 1.677 0.127 0.404 0.667 0.500 CB 0.643 ? Z: 8 5.854 1.587 0.714 0.797 1.000 0.857 CB 0.627 8 residues pruned to eliminate duplicates Z: 8 7.119 1.437 0.408 0.593 1.000 0.714 O 1.217 Z: 9 5.517 1.438 -0.049 0.732 1.000 0.875 CB 1.158 5 residues pruned to eliminate duplicates Z: 16 12.385 1.878 0.518 0.375 0.933 0.533 CB 1.373 21 residues pruned to eliminate duplicates Z: 7 3.667 1.356 0.592 0.753 1.000 0.167 CB 0.553 Z: 8 4.422 1.741 0.472 0.484 1.000 0.286 CB 0.663 6 1.920 1.057 0.229 0.414 1.000 0.400 CB 0.723 ? Z: 7 2.887 1.629 0.410 0.236 0.833 0.333 CB 0.837 7 residues pruned to eliminate duplicates Z: 10 11.001 1.648 0.685 0.831 0.889 0.889 CB 1.116 10 residues pruned to eliminate duplicates Z: 9 6.205 1.496 0.594 0.721 0.750 0.500 CB 1.005 7 residues pruned to eliminate duplicates Z: 6 3.771 1.130 0.458 0.692 1.000 0.800 C 0.858 6 residues pruned to eliminate duplicates Z: 7 8.186 1.618 0.346 0.867 1.000 0.833 CB 1.122 7 residues pruned to eliminate duplicates Z: 7 3.373 1.587 -0.075 0.377 0.833 0.500 CB 1.285 Z: 6 3.399 1.432 0.364 0.596 1.000 0.600 CB 0.710 Z: 14 3.011 1.267 0.298 0.305 0.692 0.308 CB 0.911 Z: 11 2.515 1.392 0.142 0.322 0.800 0.400 CB 0.761 Z: 16 13.269 1.640 0.734 0.901 0.933 0.933 CB 0.922 16 residues pruned to eliminate duplicates Z: 6 2.677 1.723 -0.075 0.361 0.800 0.400 N 1.091 Z: 9 7.215 1.591 0.311 0.870 0.875 0.875 CB 1.021 9 residues pruned to eliminate duplicates Z: 7 5.954 2.001 0.974 0.861 1.000 0.833 CB 0.452 Z: 8 5.549 1.496 0.918 0.317 0.714 0.429 N 1.253 6 1.332 1.332 -0.186 0.299 0.800 0.400 O 0.859 ? 9 1.726 1.705 0.687 0.771 1.000 0.750 CB 0.167 ? 7 1.212 1.622 0.266 0.478 0.833 0.833 CB 0.296 ? Z: 7 3.492 1.399 0.438 0.308 0.833 0.333 N 1.052 Z: 10 3.498 1.541 0.364 0.322 0.778 0.556 CB 0.867 7 residues pruned to eliminate duplicates Z: 7 6.193 1.666 0.457 0.414 1.000 0.833 N 1.140 Z: 10 6.489 1.539 0.641 0.812 0.667 0.556 CB 0.979 10 residues pruned to eliminate duplicates Z: 14 6.613 1.542 0.768 0.391 0.692 0.538 N 1.090 Z: 9 5.065 1.532 0.340 0.464 0.750 0.625 CA 1.207 9 residues pruned to eliminate duplicates Z: 6 2.939 1.533 0.070 0.661 0.800 0.800 CB 0.863 Z: 12 6.788 1.739 0.237 0.542 0.818 0.455 N 1.116 Z: 6 2.148 1.321 0.257 0.483 0.800 0.800 CB 0.736 Z: 6 2.493 1.376 0.109 0.300 0.800 0.400 CA 1.142 8 1.189 1.187 0.211 0.275 0.571 0.286 O 0.707 ? Z: 8 3.364 1.126 0.285 0.707 0.857 0.571 N 0.850 Z: 7 3.150 1.581 0.227 0.376 0.667 0.500 N 1.134 7 residues pruned to eliminate duplicates 6 1.057 1.103 0.350 0.295 0.600 0.400 CB 0.666 ? Z: 9 3.154 1.383 0.138 0.329 0.750 0.500 O 1.140 6 1.774 1.347 0.460 0.430 0.600 0.400 N 0.723 ? Z: 11 3.149 1.434 0.499 0.387 0.600 0.400 CB 0.871 Z: 8 8.545 1.803 0.519 0.573 0.714 0.429 O 1.539 8 residues pruned to eliminate duplicates Z: 7 3.939 1.774 -0.096 0.653 1.000 0.500 CB 0.869 Z: 6 2.243 1.479 0.847 0.481 0.400 0.400 CB 0.935 Z: 7 2.528 1.390 0.114 0.389 0.833 0.667 CB 0.899 7 1.794 1.149 0.260 0.270 1.000 0.333 CB 0.658 ? Z: 7 6.965 2.132 -0.177 0.540 1.000 0.833 CB 1.559 7 residues pruned to eliminate duplicates Z: 7 8.982 2.031 0.036 0.891 1.000 1.000 CB 1.253 7 residues pruned to eliminate duplicates Z: 9 2.443 1.342 0.389 0.359 0.875 0.500 CB 0.616 Z: 8 3.013 1.260 0.682 0.795 0.714 0.571 N 0.581 4 residues pruned to eliminate duplicates Z: 7 3.372 1.555 0.377 0.538 0.833 0.500 CB 0.743 Z: 14 15.467 1.467 1.014 0.812 0.923 0.538 N 1.198 11 residues pruned to eliminate duplicates Z: 6 4.378 1.513 0.627 0.358 1.000 0.400 CB 0.927 Z: 15 6.245 1.707 0.635 0.367 0.643 0.429 CB 1.073 15 residues pruned to eliminate duplicates Z: 7 7.041 1.789 0.578 0.790 0.833 0.833 CB 0.947 7 residues pruned to eliminate duplicates Z: 8 4.530 1.462 0.343 0.503 0.857 0.714 CB 1.014 Z: 10 5.321 1.434 0.540 0.329 0.778 0.667 CB 1.246 Z: 7 3.491 1.420 0.223 0.240 0.833 0.500 N 1.330 Z: 9 12.245 1.634 0.641 0.736 1.000 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 10 6.903 1.776 0.332 0.499 0.778 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 9 2.831 1.436 0.512 0.271 0.625 0.250 CB 0.956 Z: 6 4.316 1.714 0.523 0.664 1.000 0.800 CB 0.635 5 residues pruned to eliminate duplicates Z: 15 5.814 1.549 0.443 0.284 0.857 0.500 CB 1.034 6 1.402 1.130 0.273 0.476 0.800 0.600 N 0.558 ? Z: 7 3.822 1.374 0.633 0.554 0.833 0.167 CB 0.792 Z: 7 4.525 1.438 0.145 0.716 0.833 0.667 N 1.107 Z: 8 6.278 1.860 0.466 0.666 0.857 0.571 CB 0.870 8 residues pruned to eliminate duplicates Z: 6 2.948 1.398 0.138 0.634 0.800 0.800 CB 0.913 Z: 7 8.132 1.449 0.846 0.540 1.000 0.500 CB 1.193 Z: 6 4.903 1.332 0.500 0.514 1.000 0.400 CB 1.082 Z: 6 3.303 1.726 0.114 0.499 0.800 0.400 CB 0.961 6 residues pruned to eliminate duplicates Z: 8 7.900 1.732 0.377 0.846 1.000 1.000 CB 0.930 8 residues pruned to eliminate duplicates Z: 7 15.856 1.850 0.672 0.779 1.000 0.833 CB 1.636 7 residues pruned to eliminate duplicates Z: 22 8.870 1.875 0.120 0.348 0.810 0.524 CB 1.343 22 residues pruned to eliminate duplicates Z: 6 5.020 1.520 -0.028 0.825 1.000 0.600 N 1.147 6 residues pruned to eliminate duplicates Z: 8 4.817 1.557 0.626 0.458 0.857 0.571 CB 0.876 Z: 8 4.293 1.647 0.516 0.409 0.714 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 12 7.700 1.659 0.549 0.397 0.818 0.636 CB 1.231 10 residues pruned to eliminate duplicates Z: 9 7.305 1.814 0.213 0.844 0.875 0.875 CB 0.998 9 residues pruned to eliminate duplicates Z: 15 9.650 1.832 0.567 0.440 0.643 0.429 CB 1.487 15 residues pruned to eliminate duplicates Z: 21 22.255 2.157 0.834 0.455 0.900 0.700 CB 1.464 21 residues pruned to eliminate duplicates Z: 6 6.611 1.780 0.611 0.513 1.000 0.800 N 1.018 Z: 7 3.203 1.892 0.052 0.249 0.667 0.333 N 1.316 7 residues pruned to eliminate duplicates Z: 6 4.519 1.607 0.393 0.397 1.000 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 19 21.434 1.986 0.634 0.827 0.944 0.778 CB 1.243 19 residues pruned to eliminate duplicates Z: 9 4.596 1.639 0.568 0.332 0.625 0.250 CB 1.216 9 residues pruned to eliminate duplicates Z: 8 4.850 1.445 0.583 0.479 0.857 0.429 O 0.955 Z: 6 4.104 1.545 0.020 0.551 0.800 0.600 N 1.386 Z: 6 4.127 1.470 0.563 0.408 1.000 0.400 O 0.885 5 residues pruned to eliminate duplicates Z: 6 3.771 1.220 0.389 0.801 1.000 1.000 CB 0.765 Using tripeptides from previous cycle as seeds Z: 6 5.313 1.877 0.760 0.765 1.000 0.800 CB 0.569 6 residues pruned to eliminate duplicates Z: 9 5.664 1.842 0.518 0.731 0.875 0.750 CB 0.665 9 residues pruned to eliminate duplicates Z: 10 8.818 1.948 0.512 0.789 0.889 0.778 CB 0.871 10 residues pruned to eliminate duplicates Z: 8 9.103 1.934 0.368 0.832 1.000 0.857 CB 0.976 8 residues pruned to eliminate duplicates Z: 8 8.500 1.925 0.413 0.758 1.000 0.429 CB 0.940 8 residues pruned to eliminate duplicates Z: 18 19.686 2.047 0.590 0.806 0.882 0.765 CB 1.273 18 residues pruned to eliminate duplicates Z: 19 22.476 2.057 0.461 0.716 0.944 0.667 CB 1.536 19 residues pruned to eliminate duplicates Z: 25 25.249 2.022 0.668 0.666 0.958 0.667 CB 1.367 23 residues pruned to eliminate duplicates Z: 27 23.479 1.923 0.554 0.659 0.962 0.769 CB 1.383 27 residues pruned to eliminate duplicates Z: 19 22.449 2.076 0.430 0.750 0.944 0.778 CB 1.510 19 residues pruned to eliminate duplicates Z: 18 21.895 2.075 0.472 0.789 1.000 0.706 CB 1.348 18 residues pruned to eliminate duplicates Z: 19 24.924 2.064 0.559 0.779 0.944 0.667 CB 1.512 19 residues pruned to eliminate duplicates Z: 17 22.462 2.079 0.592 0.806 1.000 0.750 CB 1.299 17 residues pruned to eliminate duplicates Z: 18 24.389 2.091 0.439 0.801 0.941 0.765 CB 1.605 18 residues pruned to eliminate duplicates Z: 24 18.756 1.952 0.403 0.642 0.913 0.609 CB 1.370 24 residues pruned to eliminate duplicates Z: 21 20.271 2.005 0.473 0.686 1.000 0.700 CB 1.295 21 residues pruned to eliminate duplicates Z: 28 20.982 1.845 0.842 0.629 0.815 0.407 CB 1.291 28 residues pruned to eliminate duplicates Z: 20 23.060 2.009 0.674 0.735 0.947 0.684 CB 1.345 20 residues pruned to eliminate duplicates Z: 28 24.891 1.950 0.687 0.668 0.889 0.593 CB 1.402 28 residues pruned to eliminate duplicates Z: 18 23.887 2.091 0.612 0.819 1.000 0.765 CB 1.303 18 residues pruned to eliminate duplicates Z: 6 3.190 1.994 -0.127 0.485 0.600 0.200 CB 1.387 6 residues pruned to eliminate duplicates Z: 8 8.331 1.899 0.459 0.524 0.857 0.286 CB 1.296 6 residues pruned to eliminate duplicates Z: 6 12.444 2.211 0.446 0.612 1.000 0.400 CB 1.566 6 residues pruned to eliminate duplicates Z: 10 9.081 1.822 0.688 0.634 0.889 0.556 CB 0.977 10 residues pruned to eliminate duplicates Z: 8 8.660 1.959 0.430 0.718 1.000 0.571 CB 0.959 8 residues pruned to eliminate duplicates Z: 11 10.814 1.789 0.619 0.662 1.000 0.500 CB 1.015 11 residues pruned to eliminate duplicates Z: 13 11.103 1.673 0.737 0.582 0.917 0.667 CB 1.112 13 residues pruned to eliminate duplicates Z: 17 7.351 1.643 0.460 0.426 0.812 0.500 CB 1.018 17 residues pruned to eliminate duplicates Z: 24 17.587 2.058 0.658 0.403 0.870 0.609 CB 1.368 24 residues pruned to eliminate duplicates Z: 25 19.909 2.041 0.848 0.416 0.875 0.542 CB 1.344 25 residues pruned to eliminate duplicates Z: 26 20.604 2.067 0.872 0.375 0.880 0.520 CB 1.383 26 residues pruned to eliminate duplicates Z: 43 18.428 1.940 0.612 0.454 0.810 0.595 CB 1.177 44 residues pruned to eliminate duplicates Z: 6 5.224 1.609 0.327 0.413 1.000 0.800 CB 1.198 6 residues pruned to eliminate duplicates Z: 22 23.481 2.178 0.940 0.451 0.857 0.571 CB 1.488 22 residues pruned to eliminate duplicates Z: 27 16.468 1.980 0.547 0.460 0.846 0.577 CB 1.298 27 residues pruned to eliminate duplicates Z: 26 20.331 2.060 0.836 0.449 0.840 0.560 CB 1.348 26 residues pruned to eliminate duplicates Z: 32 18.565 1.967 0.746 0.451 0.774 0.516 CB 1.318 32 residues pruned to eliminate duplicates Z: 24 17.144 2.080 0.753 0.433 0.783 0.609 CB 1.343 24 residues pruned to eliminate duplicates Z: 29 17.056 2.047 0.688 0.375 0.821 0.464 CB 1.298 29 residues pruned to eliminate duplicates Z: 33 13.008 1.916 0.660 0.290 0.750 0.344 CB 1.221 33 residues pruned to eliminate duplicates Z: 20 20.439 2.155 0.791 0.435 0.895 0.632 CB 1.453 20 residues pruned to eliminate duplicates Z: 36 18.102 1.935 0.729 0.467 0.857 0.486 CB 1.104 36 residues pruned to eliminate duplicates Z: 32 18.110 1.961 0.770 0.454 0.806 0.516 CB 1.219 32 residues pruned to eliminate duplicates Z: 23 18.796 2.132 0.722 0.413 0.818 0.591 CB 1.461 23 residues pruned to eliminate duplicates Z: 23 17.466 2.136 0.664 0.416 0.818 0.545 CB 1.397 23 residues pruned to eliminate duplicates Z: 39 23.897 2.047 0.846 0.494 0.868 0.605 CB 1.188 39 residues pruned to eliminate duplicates Z: 26 20.490 1.962 0.797 0.449 0.800 0.640 CB 1.531 26 residues pruned to eliminate duplicates Z: 15 8.164 1.813 0.415 0.320 0.857 0.357 CB 1.210 11 residues pruned to eliminate duplicates Z: 6 3.657 1.703 0.440 0.100 0.800 0.400 CB 1.390 6 residues pruned to eliminate duplicates Z: 12 5.527 1.876 0.172 0.233 0.818 0.182 CB 1.263 12 residues pruned to eliminate duplicates Z: 18 7.021 1.833 0.255 0.260 0.765 0.412 CB 1.274 21 residues pruned to eliminate duplicates Z: 6 2.257 1.307 0.173 0.476 0.800 0.600 C 0.843 6 residues pruned to eliminate duplicates Z: 15 7.033 1.836 0.524 0.378 0.714 0.214 CB 1.072 15 residues pruned to eliminate duplicates Z: 12 10.071 1.875 0.348 0.456 0.818 0.364 O 1.537 14 residues pruned to eliminate duplicates Z: 6 4.146 1.600 0.090 0.443 1.000 0.800 CA 1.128 6 residues pruned to eliminate duplicates Z: 9 3.239 1.780 0.171 0.162 0.750 0.250 CB 1.105 4 residues pruned to eliminate duplicates Z: 6 6.729 1.899 0.688 0.413 0.800 0.200 CA 1.285 6 residues pruned to eliminate duplicates Z: 17 9.038 1.975 0.080 0.321 0.875 0.438 CB 1.475 17 residues pruned to eliminate duplicates Z: 14 8.317 2.079 0.162 0.303 0.846 0.462 CB 1.405 14 residues pruned to eliminate duplicates Z: 13 7.673 2.069 -0.027 0.286 0.917 0.500 CB 1.527 13 residues pruned to eliminate duplicates Z: 19 8.393 2.036 0.241 0.252 0.722 0.389 CB 1.443 19 residues pruned to eliminate duplicates Z: 30 10.163 1.902 0.303 0.248 0.759 0.414 CB 1.342 30 residues pruned to eliminate duplicates Z: 20 10.695 2.001 0.248 0.267 0.895 0.632 CB 1.431 20 residues pruned to eliminate duplicates Z: 19 10.893 2.057 0.337 0.248 0.833 0.333 CB 1.497 19 residues pruned to eliminate duplicates Z: 21 10.607 1.971 0.288 0.262 0.850 0.300 CB 1.443 21 residues pruned to eliminate duplicates Z: 8 6.908 1.951 0.389 0.252 1.000 0.286 CB 1.282 8 residues pruned to eliminate duplicates Z: 30 10.310 1.888 0.223 0.279 0.828 0.517 CB 1.286 30 residues pruned to eliminate duplicates Z: 22 10.610 1.923 0.387 0.266 0.762 0.429 CB 1.486 22 residues pruned to eliminate duplicates Z: 25 12.214 1.965 0.301 0.288 0.833 0.375 CB 1.485 25 residues pruned to eliminate duplicates Z: 6 2.781 1.367 0.410 0.295 0.800 0.400 N 1.014 4 residues pruned to eliminate duplicates Z: 7 3.972 1.240 0.548 0.439 1.000 0.667 CB 0.900 7 residues pruned to eliminate duplicates Z: 11 8.612 1.860 0.269 0.476 1.000 0.900 CB 1.181 10 residues pruned to eliminate duplicates Z: 9 11.081 1.907 0.139 0.883 0.875 0.750 CB 1.491 9 residues pruned to eliminate duplicates Z: 9 11.067 1.901 0.281 0.898 1.000 1.000 CB 1.150 9 residues pruned to eliminate duplicates Z: 8 6.858 1.959 0.035 0.856 1.000 0.857 CB 0.943 8 residues pruned to eliminate duplicates Z: 7 9.069 2.104 -0.074 0.859 1.000 1.000 CB 1.398 7 residues pruned to eliminate duplicates Z: 7 10.913 2.105 0.144 0.842 1.000 1.000 CB 1.379 7 residues pruned to eliminate duplicates Z: 8 10.650 2.063 0.075 0.863 1.000 0.857 CB 1.332 8 residues pruned to eliminate duplicates Z: 13 5.973 1.934 0.086 0.396 0.917 0.417 CB 1.000 10 residues pruned to eliminate duplicates Z: 9 10.790 1.681 0.683 0.699 0.875 0.375 N 1.285 Z: 9 6.989 1.690 0.260 0.642 0.750 0.625 N 1.355 9 residues pruned to eliminate duplicates Z: 10 7.723 1.710 0.457 0.512 0.778 0.667 N 1.313 19 residues pruned to eliminate duplicates Z: 11 6.824 1.746 0.471 0.430 0.600 0.500 N 1.506 11 residues pruned to eliminate duplicates Z: 9 6.782 1.814 0.434 0.545 0.625 0.500 N 1.413 9 residues pruned to eliminate duplicates Z: 10 7.125 1.616 0.511 0.506 0.778 0.444 N 1.242 10 residues pruned to eliminate duplicates Z: 11 3.358 1.541 0.347 0.394 0.500 0.300 CB 1.144 11 residues pruned to eliminate duplicates Z: 16 20.617 1.941 0.665 0.749 0.867 0.733 CB 1.523 16 residues pruned to eliminate duplicates Z: 10 8.666 1.930 0.300 0.638 0.889 0.667 N 1.138 10 residues pruned to eliminate duplicates Z: 20 23.068 1.901 0.672 0.705 0.947 0.474 CB 1.458 20 residues pruned to eliminate duplicates Z: 19 22.463 1.993 0.619 0.739 0.833 0.667 CB 1.590 19 residues pruned to eliminate duplicates Z: 20 19.700 1.904 0.511 0.623 0.895 0.684 N 1.564 16 residues pruned to eliminate duplicates Z: 21 34.893 2.019 0.688 0.881 1.000 0.750 CB 1.657 22 residues pruned to eliminate duplicates Z: 22 30.691 1.958 0.798 0.870 1.000 0.619 CB 1.388 22 residues pruned to eliminate duplicates Z: 22 31.086 2.031 0.698 0.797 0.952 0.524 CB 1.592 22 residues pruned to eliminate duplicates Z: 22 28.750 1.996 0.624 0.833 0.952 0.810 CB 1.525 22 residues pruned to eliminate duplicates Z: 19 25.776 1.961 0.800 0.797 0.944 0.556 N 1.405 19 residues pruned to eliminate duplicates Z: 24 26.276 1.996 0.629 0.770 0.870 0.391 CB 1.526 24 residues pruned to eliminate duplicates Z: 24 22.451 1.945 0.574 0.757 0.870 0.478 CB 1.400 24 residues pruned to eliminate duplicates Z: 22 27.427 2.019 0.736 0.798 0.857 0.476 CB 1.534 22 residues pruned to eliminate duplicates Z: 22 31.802 2.009 0.648 0.846 1.000 0.667 CB 1.557 22 residues pruned to eliminate duplicates Z: 24 23.047 1.872 0.712 0.795 0.870 0.522 CB 1.331 24 residues pruned to eliminate duplicates Z: 25 30.339 1.974 0.689 0.783 1.000 0.750 CB 1.448 25 residues pruned to eliminate duplicates Z: 23 26.761 1.975 0.741 0.808 0.909 0.636 CB 1.395 23 residues pruned to eliminate duplicates Z: 25 28.926 1.951 0.795 0.782 1.000 0.625 CB 1.314 25 residues pruned to eliminate duplicates Z: 8 6.894 1.734 0.260 0.710 0.857 0.857 CB 1.150 8 residues pruned to eliminate duplicates Z: 6 7.612 1.987 0.539 0.660 0.800 0.800 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 3.441 1.795 0.692 0.542 0.833 0.500 CB 0.533 5 residues pruned to eliminate duplicates Z: 6 10.122 1.970 0.707 0.846 0.800 0.600 CB 1.250 15 residues pruned to eliminate duplicates Z: 10 6.844 1.676 0.611 0.570 1.000 0.667 CB 0.790 10 residues pruned to eliminate duplicates Z: 20 14.999 1.987 0.671 0.569 0.842 0.632 CB 1.152 20 residues pruned to eliminate duplicates Z: 6 9.448 1.739 1.110 0.655 0.800 0.400 CB 1.247 6 residues pruned to eliminate duplicates Z: 20 16.501 2.016 0.615 0.577 0.789 0.632 CB 1.368 20 residues pruned to eliminate duplicates Z: 16 11.490 2.033 0.478 0.633 0.733 0.600 CB 1.188 16 residues pruned to eliminate duplicates Z: 20 17.213 1.999 0.574 0.565 0.947 0.421 CB 1.244 26 residues pruned to eliminate duplicates Z: 6 3.891 1.652 0.364 0.364 0.800 0.600 N 1.117 6 residues pruned to eliminate duplicates Z: 21 15.600 1.977 0.607 0.582 0.850 0.550 CB 1.194 21 residues pruned to eliminate duplicates Z: 8 18.103 2.014 0.639 0.834 1.000 0.571 CB 1.554 10 residues pruned to eliminate duplicates Z: 8 11.440 1.878 0.356 0.839 0.857 0.857 CB 1.479 12 residues pruned to eliminate duplicates Z: 9 14.908 1.839 0.651 0.819 0.875 0.625 N 1.504 9 residues pruned to eliminate duplicates Z: 14 8.484 1.748 0.404 0.451 0.769 0.385 N 1.310 14 residues pruned to eliminate duplicates Z: 29 16.067 1.912 0.654 0.497 0.821 0.643 CB 1.172 24 residues pruned to eliminate duplicates Z: 13 9.413 1.539 0.620 0.574 0.833 0.167 CB 1.218 11 residues pruned to eliminate duplicates Z: 13 6.021 1.535 0.219 0.816 0.917 0.500 CB 0.771 13 residues pruned to eliminate duplicates Z: 9 5.624 1.631 0.459 0.599 0.750 0.500 CB 1.014 9 residues pruned to eliminate duplicates Z: 9 6.628 1.671 0.556 0.689 0.750 0.500 CB 1.011 9 residues pruned to eliminate duplicates Z: 13 6.740 1.431 0.496 0.717 0.750 0.500 CB 0.996 13 residues pruned to eliminate duplicates Z: 12 7.485 1.586 0.509 0.686 0.727 0.364 CB 1.093 11 residues pruned to eliminate duplicates Z: 6 9.987 1.474 1.007 0.759 1.000 0.600 CA 1.200 Z: 8 10.958 1.622 0.978 0.761 0.857 0.714 N 1.195 8 residues pruned to eliminate duplicates Z: 6 5.699 1.367 1.404 0.567 0.800 0.200 CA 0.908 6 residues pruned to eliminate duplicates Z: 6 4.923 1.860 0.433 0.496 0.600 0.600 CB 1.382 6 residues pruned to eliminate duplicates Z: 7 4.288 1.879 0.516 0.408 0.667 0.500 CB 1.016 7 residues pruned to eliminate duplicates Z: 7 6.365 1.969 0.593 0.405 0.667 0.667 CB 1.374 8 residues pruned to eliminate duplicates Z: 6 5.555 1.542 0.983 0.369 1.000 0.400 CA 0.935 5 residues pruned to eliminate duplicates Z: 9 14.070 1.938 0.585 0.769 0.875 0.500 CB 1.459 11 residues pruned to eliminate duplicates Z: 11 11.178 1.793 0.571 0.774 0.900 0.500 CB 1.095 11 residues pruned to eliminate duplicates Z: 13 11.967 1.751 0.617 0.620 0.833 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 10 15.737 2.007 0.593 0.797 0.889 0.556 CB 1.423 13 residues pruned to eliminate duplicates Z: 13 12.501 1.817 0.726 0.553 0.833 0.333 CB 1.311 13 residues pruned to eliminate duplicates Z: 13 11.038 1.772 0.609 0.528 0.917 0.250 CB 1.185 13 residues pruned to eliminate duplicates Z: 16 12.689 1.712 0.719 0.568 0.933 0.333 CB 1.117 16 residues pruned to eliminate duplicates Z: 13 11.744 1.835 0.652 0.669 0.917 0.500 CB 1.044 13 residues pruned to eliminate duplicates Z: 11 6.196 1.649 0.550 0.469 0.700 0.300 N 1.131 9 residues pruned to eliminate duplicates Z: 10 5.706 1.822 0.284 0.241 0.889 0.667 N 1.235 10 residues pruned to eliminate duplicates Z: 27 14.195 1.913 0.581 0.456 0.769 0.615 CB 1.251 27 residues pruned to eliminate duplicates Z: 8 6.477 1.884 0.587 0.258 0.857 0.429 N 1.260 8 residues pruned to eliminate duplicates Z: 14 11.328 1.745 0.685 0.391 0.923 0.538 CB 1.299 15 residues pruned to eliminate duplicates Z: 14 7.114 1.580 0.526 0.297 0.769 0.385 N 1.336 14 residues pruned to eliminate duplicates Z: 8 5.074 1.827 0.318 0.472 0.571 0.286 N 1.434 8 residues pruned to eliminate duplicates Z: 6 6.937 1.732 0.584 0.683 0.800 0.800 N 1.194 Z: 6 4.304 1.633 0.792 0.644 0.600 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 8 2.762 1.708 0.182 0.213 0.714 0.143 CB 1.016 8 residues pruned to eliminate duplicates Z: 7 9.587 1.883 0.487 0.581 0.833 0.500 N 1.552 9 residues pruned to eliminate duplicates Z: 6 3.934 1.604 0.588 0.290 1.000 0.400 CB 0.874 Z: 14 17.283 1.823 0.649 0.781 1.000 0.769 CB 1.246 14 residues pruned to eliminate duplicates Z: 11 13.897 1.993 0.389 0.744 1.000 0.800 CB 1.276 11 residues pruned to eliminate duplicates Z: 23 14.637 1.856 0.924 0.564 0.864 0.591 CB 0.951 23 residues pruned to eliminate duplicates Z: 13 14.240 1.934 0.884 0.747 0.917 0.833 CB 0.987 13 residues pruned to eliminate duplicates Z: 36 27.293 2.068 0.780 0.559 0.886 0.629 CB 1.336 36 residues pruned to eliminate duplicates Z: 35 22.044 2.038 0.873 0.491 0.824 0.500 CB 1.213 35 residues pruned to eliminate duplicates Z: 33 27.156 2.103 0.902 0.525 0.875 0.531 CB 1.339 33 residues pruned to eliminate duplicates Z: 14 17.170 1.867 1.008 0.750 0.846 0.769 CB 1.201 14 residues pruned to eliminate duplicates Z: 14 9.700 1.827 0.471 0.627 0.846 0.385 CB 1.050 14 residues pruned to eliminate duplicates Z: 26 12.860 1.794 0.692 0.429 0.720 0.320 CB 1.266 26 residues pruned to eliminate duplicates Z: 12 17.754 1.991 0.901 0.808 0.909 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 17 18.038 1.892 0.985 0.842 0.938 0.562 CB 0.955 17 residues pruned to eliminate duplicates Z: 23 21.754 1.898 0.883 0.748 0.909 0.591 CB 1.143 22 residues pruned to eliminate duplicates Z: 17 28.207 1.985 1.066 0.852 1.000 0.688 CB 1.272 17 residues pruned to eliminate duplicates Z: 14 17.357 1.995 1.017 0.747 0.846 0.538 CB 1.134 14 residues pruned to eliminate duplicates Z: 20 14.637 1.773 0.799 0.628 0.789 0.632 CB 1.183 20 residues pruned to eliminate duplicates Z: 19 18.141 1.902 0.923 0.578 0.833 0.444 CB 1.301 19 residues pruned to eliminate duplicates Z: 17 24.828 1.951 1.255 0.698 0.938 0.625 CB 1.256 17 residues pruned to eliminate duplicates Z: 18 19.484 1.901 0.932 0.872 0.941 0.588 CB 0.996 18 residues pruned to eliminate duplicates Z: 25 22.511 1.856 0.915 0.723 0.875 0.625 CB 1.208 25 residues pruned to eliminate duplicates Z: 21 19.920 1.896 0.869 0.684 0.850 0.500 CB 1.249 21 residues pruned to eliminate duplicates Z: 16 25.395 2.024 1.075 0.841 0.933 0.733 CB 1.248 16 residues pruned to eliminate duplicates Z: 11 17.396 1.948 1.209 0.723 1.000 0.600 CB 1.045 13 residues pruned to eliminate duplicates Z: 6 3.901 1.629 0.259 0.490 0.800 0.600 CB 1.074 6 residues pruned to eliminate duplicates Z: 6 2.496 1.541 0.151 0.329 0.800 0.600 N 0.949 6 residues pruned to eliminate duplicates Z: 13 9.334 2.025 0.483 0.415 0.833 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 12 7.674 1.882 0.403 0.422 0.818 0.545 CB 1.162 12 residues pruned to eliminate duplicates Z: 11 13.467 2.143 0.653 0.458 0.900 0.300 CB 1.394 11 residues pruned to eliminate duplicates Z: 14 6.844 1.834 0.285 0.294 0.769 0.385 CB 1.319 14 residues pruned to eliminate duplicates Z: 11 9.942 2.126 0.195 0.428 0.900 0.300 CB 1.483 11 residues pruned to eliminate duplicates Z: 13 10.373 1.970 0.432 0.412 0.917 0.333 CB 1.271 13 residues pruned to eliminate duplicates Z: 6 6.027 1.711 0.242 0.728 0.800 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 6 6.362 1.820 0.327 0.552 1.000 0.800 CB 1.119 6 residues pruned to eliminate duplicates Z: 6 4.485 1.741 0.222 0.739 1.000 0.400 CB 0.761 6 residues pruned to eliminate duplicates Z: 6 4.558 1.466 0.531 0.622 1.000 0.800 CB 0.809 6 residues pruned to eliminate duplicates Z: 9 7.941 1.725 1.074 0.386 0.875 0.375 CB 1.013 9 residues pruned to eliminate duplicates Z: 9 5.670 1.816 0.400 0.348 0.875 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 6 7.763 2.026 0.230 0.683 0.800 0.600 CB 1.473 7 residues pruned to eliminate duplicates Z: 7 7.071 1.780 0.594 0.433 1.000 0.500 CB 1.091 7 residues pruned to eliminate duplicates Z: 19 8.404 1.958 0.424 0.323 0.944 0.222 CB 0.914 20 residues pruned to eliminate duplicates Z: 7 4.238 1.547 0.277 0.383 0.833 0.500 CA 1.190 7 residues pruned to eliminate duplicates Z: 19 9.636 1.921 0.613 0.331 0.833 0.556 CB 1.058 16 residues pruned to eliminate duplicates Z: 13 8.506 1.673 0.288 0.818 1.000 0.833 CB 0.864 7 residues pruned to eliminate duplicates Z: 14 7.457 1.804 0.245 0.255 0.923 0.538 CB 1.322 14 residues pruned to eliminate duplicates Z: 12 7.405 1.926 0.305 0.217 0.909 0.455 CB 1.362 12 residues pruned to eliminate duplicates Z: 14 4.824 1.772 0.347 0.208 0.769 0.385 CB 1.029 14 residues pruned to eliminate duplicates Z: 12 5.055 1.916 0.133 0.214 0.818 0.545 CB 1.202 12 residues pruned to eliminate duplicates Z: 16 6.938 1.794 0.292 0.280 0.800 0.533 CB 1.239 16 residues pruned to eliminate duplicates Z: 16 5.989 1.786 0.228 0.152 0.933 0.400 CB 1.159 16 residues pruned to eliminate duplicates Z: 8 7.579 1.708 0.708 0.683 0.714 0.429 N 1.162 8 residues pruned to eliminate duplicates Z: 7 7.520 1.770 0.587 0.645 0.833 0.500 N 1.145 7 residues pruned to eliminate duplicates Z: 9 9.769 1.603 0.646 0.697 0.875 0.375 CB 1.250 9 residues pruned to eliminate duplicates Z: 9 8.178 1.682 0.479 0.640 0.875 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 6 8.149 1.885 0.577 0.806 0.800 0.600 N 1.173 6 residues pruned to eliminate duplicates Z: 8 8.413 1.698 0.659 0.875 0.857 0.571 CB 0.958 Z: 7 6.407 1.775 0.276 0.848 0.833 0.667 CB 1.028 7 residues pruned to eliminate duplicates Z: 8 9.804 1.893 0.070 0.852 1.000 0.714 CB 1.353 7 residues pruned to eliminate duplicates Z: 9 6.290 1.673 0.115 0.879 1.000 1.000 CB 0.864 9 residues pruned to eliminate duplicates Z: 7 6.511 1.794 0.452 0.820 1.000 1.000 CB 0.773 7 residues pruned to eliminate duplicates Z: 12 4.949 1.568 0.593 0.604 0.727 0.545 CB 0.744 11 residues pruned to eliminate duplicates Z: 7 4.466 1.193 0.723 0.475 1.000 0.667 N 0.910 Z: 6 6.697 1.739 0.327 0.491 1.000 1.000 CB 1.310 5 residues pruned to eliminate duplicates 494 residues left after pruning, divided into chains as follows: A: 16 B: 10 C: 7 D: 8 E: 6 F: 8 G: 19 H: 8 I: 9 J: 7 K: 6 L: 9 M: 8 N: 6 O: 11 P: 8 Q: 33 R: 12 S: 26 T: 6 U: 33 V: 55 W: 13 X: 9 Y: 12 Z: 11 Z: 7 Z: 21 Z: 6 Z: 12 Z: 13 Z: 8 Z: 17 Z: 20 Z: 34 CC for partial structure against native data = 24.73 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.646, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.735, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.740, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.738, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.731, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.729, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3064 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 707 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 33.731 2.042 0.847 0.868 0.950 0.550 CB 1.540 B: 13 16.298 2.019 0.246 0.818 1.000 0.833 CB 1.419 C: 23 32.007 1.885 0.805 0.929 1.000 0.864 CB 1.403 D: 13 10.787 2.166 0.247 0.371 0.833 0.500 CB 1.589 E: 8 8.954 2.051 0.694 0.551 0.714 0.714 CB 1.298 F: 21 24.702 1.925 0.488 0.896 1.000 0.750 CB 1.382 13 residues pruned to eliminate duplicates G: 13 19.846 1.908 0.899 0.782 1.000 0.833 CB 1.234 H: 12 18.719 1.967 0.559 0.850 1.000 0.727 CB 1.364 12 residues pruned to eliminate duplicates I: 22 24.774 1.961 0.485 0.862 1.000 0.810 CB 1.363 22 residues pruned to eliminate duplicates J: 7 10.124 1.706 0.401 0.725 1.000 0.500 C 1.411 7 residues pruned to eliminate duplicates K: 12 13.633 2.025 0.608 0.506 0.818 0.636 N 1.534 L: 13 10.738 1.900 0.396 0.818 0.917 0.583 CB 0.968 13 residues pruned to eliminate duplicates M: 7 8.433 2.012 0.394 0.829 0.833 0.500 CB 1.108 N: 22 31.290 2.032 0.518 0.902 1.000 0.810 CB 1.579 22 residues pruned to eliminate duplicates O: 22 30.060 1.989 0.761 0.883 0.952 0.619 CB 1.422 22 residues pruned to eliminate duplicates P: 27 20.388 1.926 0.843 0.687 0.808 0.462 CB 1.175 8 residues pruned to eliminate duplicates Q: 10 16.687 1.796 0.713 0.805 0.889 0.667 CA 1.558 R: 18 24.631 2.092 0.378 0.855 1.000 0.824 CB 1.529 18 residues pruned to eliminate duplicates S: 15 16.185 1.860 0.822 0.818 0.857 0.643 CB 1.130 T: 11 21.814 2.031 0.877 0.821 1.000 0.800 CB 1.370 11 residues pruned to eliminate duplicates U: 8 5.774 1.662 0.095 0.428 1.000 0.429 CB 1.292 V: 6 4.006 1.809 -0.161 0.362 1.000 0.400 CA 1.370 W: 22 28.022 2.021 0.558 0.854 1.000 0.762 CB 1.435 21 residues pruned to eliminate duplicates X: 23 19.442 1.965 0.357 0.826 0.864 0.682 CB 1.358 23 residues pruned to eliminate duplicates Y: 20 38.474 2.067 0.801 0.886 1.000 0.789 CB 1.711 22 residues pruned to eliminate duplicates Z: 16 23.583 2.029 0.841 0.861 0.867 0.467 CB 1.382 16 residues pruned to eliminate duplicates Z: 11 21.880 1.982 0.968 0.857 0.900 0.800 CB 1.453 11 residues pruned to eliminate duplicates Z: 23 22.368 1.877 0.584 0.918 1.000 0.864 CB 1.131 23 residues pruned to eliminate duplicates Z: 17 12.627 1.947 0.538 0.572 0.812 0.500 CB 1.210 17 residues pruned to eliminate duplicates Z: 9 6.343 1.812 1.219 0.402 0.625 0.625 CB 0.990 Z: 8 7.403 1.967 -0.021 0.891 1.000 1.000 CB 1.044 Z: 6 2.759 1.973 0.048 0.775 1.000 0.600 CB 0.468 Z: 7 3.719 1.714 0.149 0.424 0.667 0.333 N 1.251 Z: 10 10.052 1.925 0.566 0.658 0.778 0.667 CB 1.235 10 residues pruned to eliminate duplicates Z: 7 11.588 1.837 0.706 0.818 0.833 0.667 CB 1.375 7 residues pruned to eliminate duplicates Z: 11 9.626 1.894 0.506 0.403 0.800 0.600 CB 1.477 11 residues pruned to eliminate duplicates Z: 7 7.423 2.035 0.107 0.856 1.000 0.833 CB 0.992 7 residues pruned to eliminate duplicates Z: 6 11.566 1.630 0.873 0.846 1.000 0.800 N 1.259 6 residues pruned to eliminate duplicates Z: 9 3.036 1.584 0.357 0.239 0.625 0.375 N 1.081 Z: 10 9.224 1.652 0.642 0.434 0.889 0.667 O 1.365 Z: 16 12.030 1.898 0.482 0.500 0.933 0.600 CB 1.183 Z: 9 11.730 1.777 0.444 0.815 0.875 0.625 CB 1.404 9 residues pruned to eliminate duplicates Z: 23 29.425 1.854 0.761 0.897 1.000 0.818 CB 1.375 23 residues pruned to eliminate duplicates Z: 6 5.356 1.723 0.072 0.649 1.000 0.600 CB 1.129 Z: 15 11.187 1.879 0.332 0.522 0.929 0.571 CB 1.259 15 residues pruned to eliminate duplicates Z: 22 16.346 1.790 0.433 0.780 0.857 0.667 CB 1.267 22 residues pruned to eliminate duplicates Z: 8 5.915 1.806 0.174 0.871 1.000 1.000 CB 0.769 Z: 37 21.401 1.984 0.666 0.534 0.806 0.556 CB 1.295 23 residues pruned to eliminate duplicates Z: 40 20.301 2.010 0.656 0.473 0.795 0.436 CB 1.262 43 residues pruned to eliminate duplicates Z: 15 11.856 1.783 1.016 0.833 0.857 0.643 CB 0.772 15 residues pruned to eliminate duplicates Z: 10 6.906 1.344 0.440 0.743 0.889 0.444 O 1.076 Z: 8 7.570 1.748 0.361 0.484 0.857 0.429 CB 1.427 Z: 8 2.563 1.482 0.507 0.222 0.571 0.571 N 1.051 Z: 11 12.815 2.159 0.359 0.351 1.000 0.600 CB 1.621 13 residues pruned to eliminate duplicates Z: 7 5.482 1.920 0.116 0.330 0.833 0.667 O 1.509 Z: 26 18.746 1.980 0.883 0.476 0.800 0.440 CB 1.287 26 residues pruned to eliminate duplicates Z: 8 5.464 1.939 0.669 0.266 1.000 0.429 CB 0.833 Z: 13 17.065 1.814 0.957 0.840 0.833 0.750 CB 1.243 11 residues pruned to eliminate duplicates Z: 10 10.534 1.855 0.558 0.812 0.778 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 22 31.871 2.033 0.906 0.846 0.952 0.571 CB 1.400 21 residues pruned to eliminate duplicates Z: 10 3.594 1.427 0.163 0.402 1.000 0.556 CB 0.800 Z: 15 11.050 1.815 0.239 0.820 1.000 0.786 CB 0.995 15 residues pruned to eliminate duplicates Z: 16 17.797 1.822 0.938 0.890 0.933 0.667 CB 1.003 15 residues pruned to eliminate duplicates Z: 8 6.915 1.927 0.386 0.655 1.000 0.286 CB 0.848 Z: 6 8.563 1.776 0.796 0.767 0.800 0.600 CB 1.185 Z: 8 12.844 1.912 0.387 0.864 1.000 0.857 CB 1.342 8 residues pruned to eliminate duplicates Z: 11 8.868 1.716 0.444 0.845 0.900 0.800 CB 0.935 6 residues pruned to eliminate duplicates Z: 23 26.511 1.921 0.603 0.911 1.000 0.864 CB 1.300 23 residues pruned to eliminate duplicates Z: 22 27.043 1.875 0.676 0.907 1.000 1.000 CB 1.334 22 residues pruned to eliminate duplicates Z: 10 5.922 1.918 0.489 0.636 0.556 0.556 CB 1.096 10 residues pruned to eliminate duplicates Z: 10 8.483 1.855 0.603 0.401 0.778 0.444 CB 1.357 10 residues pruned to eliminate duplicates Z: 16 8.593 1.807 0.317 0.294 0.867 0.533 CB 1.354 8 residues pruned to eliminate duplicates Z: 8 8.203 1.592 0.559 0.629 1.000 0.714 O 1.107 Z: 28 23.123 1.944 0.741 0.602 0.815 0.444 CB 1.465 24 residues pruned to eliminate duplicates Z: 8 8.737 2.021 0.772 0.566 0.857 0.714 CB 1.009 7 residues pruned to eliminate duplicates Z: 6 5.739 1.844 -0.115 0.606 1.000 0.800 N 1.423 5 residues pruned to eliminate duplicates Z: 26 16.118 1.862 0.546 0.568 0.800 0.560 CB 1.311 26 residues pruned to eliminate duplicates Z: 22 28.999 1.943 0.872 0.876 1.000 0.667 CB 1.265 22 residues pruned to eliminate duplicates Z: 6 10.898 1.692 0.866 0.863 1.000 0.600 CA 1.133 6 residues pruned to eliminate duplicates Z: 7 4.739 1.578 1.061 0.342 0.667 0.500 N 1.059 Z: 8 7.621 1.817 0.064 0.511 1.000 0.571 N 1.474 8 residues pruned to eliminate duplicates Z: 7 10.944 1.487 1.201 0.831 0.833 0.833 C 1.230 7 residues pruned to eliminate duplicates Z: 18 22.059 2.105 0.517 0.871 1.000 0.824 CB 1.222 18 residues pruned to eliminate duplicates Z: 26 27.133 2.063 0.659 0.721 0.920 0.640 CB 1.412 22 residues pruned to eliminate duplicates Z: 26 20.260 1.968 0.602 0.667 0.840 0.560 CB 1.312 26 residues pruned to eliminate duplicates Z: 11 5.760 1.695 0.363 0.306 0.800 0.500 CB 1.223 Z: 15 13.096 2.017 0.727 0.330 0.857 0.643 CB 1.413 9 residues pruned to eliminate duplicates Z: 6 11.842 1.718 0.580 0.870 1.000 1.000 CA 1.424 6 residues pruned to eliminate duplicates Z: 13 16.417 1.805 0.777 0.854 0.917 0.667 CB 1.191 13 residues pruned to eliminate duplicates Z: 22 27.362 2.003 0.789 0.844 0.857 0.524 CB 1.446 22 residues pruned to eliminate duplicates Z: 13 7.165 1.913 0.538 0.812 1.000 0.667 CB 0.536 6 residues pruned to eliminate duplicates Z: 10 6.022 1.753 0.770 0.397 0.667 0.444 N 1.082 Z: 10 9.162 1.658 0.593 0.815 1.000 0.667 CB 0.879 Z: 8 8.595 1.890 0.419 0.883 1.000 1.000 CB 0.875 11 residues pruned to eliminate duplicates Z: 10 14.168 2.025 0.742 0.540 1.000 0.778 CB 1.288 10 residues pruned to eliminate duplicates Z: 7 8.443 1.996 0.096 0.857 1.000 1.000 CB 1.161 8 residues pruned to eliminate duplicates Z: 7 7.380 1.716 0.272 0.631 0.833 0.667 CB 1.464 Z: 14 9.276 1.661 0.543 0.745 0.846 0.615 CB 0.953 14 residues pruned to eliminate duplicates Z: 30 14.442 1.883 0.481 0.555 0.724 0.448 CB 1.259 30 residues pruned to eliminate duplicates Z: 6 6.320 1.319 0.527 0.821 1.000 1.000 O 1.062 Z: 7 4.643 1.417 1.114 0.701 0.667 0.500 CB 0.790 7 residues pruned to eliminate duplicates Z: 10 4.356 1.756 0.424 0.276 0.778 0.222 CB 0.962 10 residues pruned to eliminate duplicates Z: 7 4.077 1.767 0.107 0.827 1.000 0.667 CB 0.641 7 residues pruned to eliminate duplicates Z: 9 13.366 1.784 0.669 0.833 0.875 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 23 24.109 1.887 0.557 0.923 1.000 0.864 CB 1.229 23 residues pruned to eliminate duplicates Z: 22 29.421 1.958 0.986 0.878 0.905 0.476 CB 1.324 22 residues pruned to eliminate duplicates Z: 10 4.718 1.544 0.923 0.230 0.667 0.333 CB 1.089 Z: 7 2.651 1.885 0.341 0.369 0.500 0.333 N 0.985 Z: 7 5.267 1.685 0.361 0.527 0.667 0.167 CB 1.369 7 residues pruned to eliminate duplicates Z: 8 3.966 1.476 0.546 0.254 0.857 0.429 CB 1.016 Z: 15 14.360 1.984 0.687 0.534 0.857 0.429 CB 1.294 15 residues pruned to eliminate duplicates Z: 7 6.644 1.426 0.599 0.879 0.833 0.833 N 1.035 7 residues pruned to eliminate duplicates Z: 15 19.774 1.878 0.864 0.914 0.929 0.786 CB 1.150 15 residues pruned to eliminate duplicates Z: 19 12.184 1.908 0.246 0.572 0.778 0.556 N 1.448 19 residues pruned to eliminate duplicates Z: 8 9.627 1.784 0.611 0.886 1.000 0.714 CB 0.913 8 residues pruned to eliminate duplicates Z: 9 8.222 1.628 0.479 0.611 0.875 0.625 CB 1.242 6 residues pruned to eliminate duplicates Z: 9 2.683 1.689 0.413 0.180 0.625 0.125 O 0.935 Z: 7 3.681 1.424 0.865 0.315 0.667 0.500 CB 1.041 Z: 11 6.376 1.633 0.424 0.383 0.900 0.300 CB 1.091 Z: 6 8.982 1.684 1.436 0.755 0.800 0.600 CB 0.975 Z: 22 32.015 1.979 0.648 0.867 1.000 0.714 CB 1.567 22 residues pruned to eliminate duplicates Z: 6 4.873 1.746 -0.040 0.632 0.800 0.600 CB 1.437 6 residues pruned to eliminate duplicates Z: 17 9.538 1.857 0.646 0.364 0.812 0.375 CB 1.111 17 residues pruned to eliminate duplicates 6 1.585 1.479 0.239 0.300 0.600 0.600 CB 0.806 ? Z: 10 11.864 1.784 0.582 0.735 0.889 0.333 CB 1.277 10 residues pruned to eliminate duplicates Z: 12 10.774 2.083 0.362 0.583 0.818 0.545 CB 1.292 12 residues pruned to eliminate duplicates Z: 14 15.119 1.870 0.625 0.824 0.846 0.538 CB 1.232 14 residues pruned to eliminate duplicates Z: 23 24.400 1.904 0.527 0.881 1.000 0.773 CB 1.296 23 residues pruned to eliminate duplicates Z: 25 29.251 1.829 0.961 0.894 1.000 0.708 CB 1.194 25 residues pruned to eliminate duplicates Z: 7 4.296 1.582 0.421 0.440 0.667 0.500 N 1.245 Z: 7 2.978 1.723 -0.086 0.508 0.667 0.333 CB 1.148 7 residues pruned to eliminate duplicates Z: 10 7.027 1.824 0.418 0.399 0.667 0.333 N 1.511 7 residues pruned to eliminate duplicates Z: 12 17.805 1.877 0.897 0.756 1.000 0.545 CB 1.200 12 residues pruned to eliminate duplicates Z: 14 11.271 1.894 0.430 0.608 0.923 0.846 CB 1.128 14 residues pruned to eliminate duplicates Z: 12 12.001 2.012 0.802 0.606 0.818 0.727 CB 1.103 12 residues pruned to eliminate duplicates Z: 8 6.714 1.938 0.202 0.534 1.000 0.714 CB 1.054 Z: 6 7.995 1.731 0.507 0.858 1.000 0.600 CB 1.010 Z: 9 2.887 1.440 0.513 0.352 0.625 0.250 CB 0.880 9 residues pruned to eliminate duplicates Z: 18 14.327 1.784 0.534 0.556 0.941 0.588 CB 1.278 17 residues pruned to eliminate duplicates Z: 16 11.496 1.890 0.557 0.558 0.933 0.667 CB 1.022 13 residues pruned to eliminate duplicates Z: 15 19.334 1.848 0.904 0.899 1.000 0.643 CB 1.050 16 residues pruned to eliminate duplicates Z: 23 24.469 1.894 0.769 0.824 0.909 0.591 CB 1.294 23 residues pruned to eliminate duplicates Z: 7 7.160 1.746 0.620 0.567 0.667 0.500 CB 1.453 9 residues pruned to eliminate duplicates Z: 14 10.274 1.840 0.364 0.405 0.923 0.462 CB 1.360 9 residues pruned to eliminate duplicates Z: 6 3.308 1.891 -0.033 0.398 0.800 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 9 8.224 1.548 0.769 0.701 0.875 0.500 CB 1.011 9 residues pruned to eliminate duplicates Z: 8 9.285 1.825 0.433 0.660 1.000 0.714 CB 1.157 Z: 7 5.781 1.631 0.412 0.501 0.833 0.500 CB 1.228 Z: 10 13.623 2.031 0.643 0.545 1.000 0.778 CB 1.303 10 residues pruned to eliminate duplicates Z: 13 10.104 2.108 0.061 0.429 0.917 0.667 CB 1.531 11 residues pruned to eliminate duplicates Z: 15 7.061 1.574 0.311 0.901 0.929 0.857 CB 0.703 15 residues pruned to eliminate duplicates Z: 7 11.030 1.627 1.008 0.783 1.000 0.500 CB 1.074 Z: 13 16.472 1.755 0.648 0.888 1.000 0.750 CB 1.185 13 residues pruned to eliminate duplicates Z: 7 6.797 1.694 0.408 0.537 0.833 0.833 CB 1.346 7 residues pruned to eliminate duplicates 10 1.982 1.546 0.214 0.268 0.556 0.444 CB 0.826 ? Z: 6 7.935 1.588 0.454 0.797 1.000 0.200 O 1.185 Z: 9 3.536 1.540 0.459 0.413 0.750 0.625 N 0.813 Z: 12 16.951 2.096 0.761 0.837 0.818 0.545 CB 1.266 12 residues pruned to eliminate duplicates Z: 8 6.076 1.519 0.065 0.902 1.000 0.714 CB 1.013 Z: 7 5.166 1.906 0.204 0.399 0.833 0.333 CB 1.226 Z: 10 7.433 1.377 0.761 0.630 0.889 0.222 CB 1.016 10 residues pruned to eliminate duplicates Z: 9 6.163 1.879 0.449 0.642 1.000 0.625 CB 0.701 Z: 6 9.843 1.772 0.286 0.736 1.000 0.800 CA 1.563 7 residues pruned to eliminate duplicates Z: 7 5.374 1.736 0.175 0.399 0.833 0.667 CB 1.436 14 residues pruned to eliminate duplicates Z: 13 15.970 1.837 0.680 0.795 0.917 0.667 CB 1.259 13 residues pruned to eliminate duplicates Z: 14 15.612 1.762 0.711 0.828 0.923 0.769 CB 1.171 14 residues pruned to eliminate duplicates Z: 6 2.707 1.768 -0.271 0.503 1.000 0.800 CB 0.937 6 residues pruned to eliminate duplicates Z: 21 25.257 1.895 0.840 0.873 1.000 0.850 CB 1.179 21 residues pruned to eliminate duplicates Z: 9 3.763 1.507 0.400 0.463 0.750 0.625 N 0.873 Z: 9 5.577 1.612 0.407 0.422 0.750 0.625 O 1.258 9 residues pruned to eliminate duplicates Z: 12 9.349 1.933 0.320 0.418 0.818 0.636 CB 1.470 8 residues pruned to eliminate duplicates Z: 9 12.256 1.844 0.788 0.680 0.750 0.375 CA 1.485 9 residues pruned to eliminate duplicates Z: 23 34.164 1.945 1.008 0.887 1.000 0.682 CB 1.344 26 residues pruned to eliminate duplicates Z: 10 7.417 1.795 0.339 0.542 1.000 0.556 CB 0.987 8 residues pruned to eliminate duplicates Z: 11 5.099 1.618 0.311 0.352 0.700 0.500 CB 1.275 Z: 9 3.959 1.592 0.269 0.296 0.750 0.750 O 1.160 8 residues pruned to eliminate duplicates Z: 13 7.097 1.690 0.459 0.540 0.917 0.917 CB 0.872 11 residues pruned to eliminate duplicates Z: 8 8.739 2.053 0.182 0.571 1.000 0.857 CB 1.271 8 residues pruned to eliminate duplicates Z: 7 6.059 1.659 -0.014 0.886 1.000 1.000 CB 1.091 7 residues pruned to eliminate duplicates Z: 9 6.145 1.984 0.209 0.818 0.875 0.875 CB 0.786 Z: 13 16.073 1.711 0.474 0.861 1.000 0.833 CB 1.351 13 residues pruned to eliminate duplicates 6 0.819 1.423 -0.050 0.220 0.600 0.400 CB 0.627 ? Z: 8 10.267 1.993 0.353 0.638 1.000 0.714 CB 1.265 Z: 7 8.701 1.885 0.429 0.827 0.833 0.833 CB 1.193 6 residues pruned to eliminate duplicates Z: 12 7.775 1.783 0.453 0.346 0.818 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 13 4.579 1.641 0.477 0.381 0.750 0.667 CB 0.825 Z: 16 10.961 1.811 0.823 0.403 0.733 0.600 CB 1.295 9 residues pruned to eliminate duplicates Z: 6 7.810 1.647 0.133 0.834 1.000 0.800 CB 1.403 Z: 18 10.882 1.806 0.539 0.406 0.824 0.294 CB 1.274 27 residues pruned to eliminate duplicates Z: 9 7.277 1.788 0.536 0.605 0.875 0.750 CB 0.969 9 residues pruned to eliminate duplicates Z: 7 3.028 1.659 -0.060 0.445 0.667 0.333 CB 1.258 Z: 10 4.865 1.839 0.110 0.376 0.889 0.333 CB 1.021 Z: 6 9.850 1.903 0.578 0.740 0.800 0.800 CB 1.478 6 residues pruned to eliminate duplicates Z: 11 16.319 1.974 0.896 0.876 1.000 0.600 CB 1.002 11 residues pruned to eliminate duplicates Z: 6 2.711 1.611 0.235 0.819 0.800 0.800 CB 0.578 Z: 18 28.075 2.102 0.683 0.894 1.000 0.706 CB 1.380 18 residues pruned to eliminate duplicates Z: 8 4.774 1.604 0.546 0.240 0.857 0.429 O 1.147 8 residues pruned to eliminate duplicates Z: 12 6.193 1.672 0.419 0.820 0.818 0.364 CB 0.729 12 residues pruned to eliminate duplicates Z: 7 2.299 1.408 0.119 0.623 0.833 0.667 CB 0.636 Z: 15 21.120 1.855 0.650 0.809 1.000 0.714 CB 1.408 15 residues pruned to eliminate duplicates Z: 6 5.100 1.731 0.033 0.763 1.000 0.800 CB 1.010 Z: 9 3.582 1.628 0.419 0.347 0.625 0.625 CB 1.035 9 residues pruned to eliminate duplicates Z: 7 3.923 1.492 0.508 0.585 0.833 0.667 CB 0.787 Z: 9 7.097 1.704 0.515 0.358 0.875 0.375 O 1.295 9 residues pruned to eliminate duplicates Z: 13 23.432 1.891 0.963 0.875 1.000 0.917 CB 1.326 15 residues pruned to eliminate duplicates Z: 7 4.831 1.601 0.481 0.512 0.667 0.333 CB 1.234 Z: 7 4.022 1.784 -0.140 0.684 1.000 0.667 CB 0.904 Z: 6 3.475 1.361 1.046 0.345 0.600 0.400 N 1.100 6 1.750 1.512 0.459 0.288 0.400 0.400 N 1.125 ? Z: 13 18.387 1.810 0.899 0.854 0.917 0.500 CB 1.244 14 residues pruned to eliminate duplicates Z: 7 5.958 1.504 0.498 0.835 1.000 0.833 CB 0.809 6 residues pruned to eliminate duplicates Z: 6 2.764 1.643 0.375 0.379 0.800 0.400 CB 0.777 Z: 8 6.003 1.773 0.162 0.554 1.000 0.857 CB 1.045 8 residues pruned to eliminate duplicates Z: 7 4.572 1.473 0.386 0.471 1.000 0.667 CB 0.941 7 residues pruned to eliminate duplicates Z: 7 2.621 1.810 -0.062 0.268 0.833 0.500 CB 0.984 3 residues pruned to eliminate duplicates Z: 6 2.927 1.316 0.446 0.298 0.800 0.400 C 1.077 Z: 7 8.238 1.796 0.669 0.819 1.000 0.833 CB 0.851 9 residues pruned to eliminate duplicates Z: 35 19.271 2.002 0.723 0.424 0.824 0.441 CB 1.259 43 residues pruned to eliminate duplicates Z: 6 3.553 1.705 0.243 0.605 0.800 0.600 CB 0.849 Z: 7 11.880 1.982 0.431 0.853 1.000 0.833 CB 1.264 8 residues pruned to eliminate duplicates Z: 9 4.698 1.434 0.415 0.494 0.625 0.250 N 1.317 Z: 6 3.933 1.824 -0.010 0.687 0.800 0.600 CB 1.026 Z: 9 9.394 1.600 0.644 0.735 1.000 0.250 CB 1.022 8 residues pruned to eliminate duplicates Z: 27 26.781 2.051 0.721 0.666 0.885 0.615 CB 1.443 26 residues pruned to eliminate duplicates Z: 9 5.197 1.755 0.485 0.370 0.875 0.625 CB 0.927 11 residues pruned to eliminate duplicates Z: 8 4.159 1.326 0.366 0.476 0.857 0.286 CB 1.038 Z: 9 5.067 1.634 0.343 0.346 0.875 0.750 CB 1.103 Z: 7 2.348 1.536 0.060 0.438 0.833 0.500 CB 0.753 Z: 20 13.740 1.895 0.555 0.582 0.895 0.579 CB 1.105 14 residues pruned to eliminate duplicates Z: 6 5.933 1.497 0.614 0.795 1.000 0.800 CB 0.848 Z: 7 5.054 1.532 0.244 0.331 1.000 0.500 CB 1.304 Z: 11 15.397 1.844 0.897 0.833 0.900 0.700 CB 1.161 11 residues pruned to eliminate duplicates Z: 10 20.835 1.848 1.006 0.831 1.000 0.556 CB 1.408 10 residues pruned to eliminate duplicates Z: 10 7.258 1.719 0.425 0.528 0.778 0.556 N 1.235 Z: 7 3.627 1.643 0.497 0.466 0.667 0.667 CB 0.935 Z: 10 10.635 1.483 0.689 0.696 1.000 0.556 CA 1.183 Z: 6 5.293 1.838 -0.069 0.524 1.000 0.200 CB 1.351 6 residues pruned to eliminate duplicates Z: 7 3.451 1.598 -0.191 0.459 1.000 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 9 3.402 1.647 0.305 0.527 0.750 0.375 CB 0.727 6 residues pruned to eliminate duplicates Z: 11 5.780 1.947 0.577 0.752 0.900 0.700 CB 0.528 9 residues pruned to eliminate duplicates Z: 10 7.576 1.692 0.282 0.889 1.000 0.889 CB 0.838 9 residues pruned to eliminate duplicates Z: 11 5.261 1.463 0.281 0.391 0.800 0.500 N 1.245 Z: 7 2.297 1.679 0.178 0.246 0.500 0.500 CB 1.271 Z: 9 3.126 1.351 0.093 0.564 1.000 0.625 CB 0.703 Z: 10 8.729 1.570 0.602 0.525 0.889 0.556 CB 1.270 Z: 10 2.972 1.691 0.932 0.346 0.444 0.444 CB 0.806 10 residues pruned to eliminate duplicates Z: 7 2.914 1.986 0.116 0.103 0.667 0.167 CB 1.335 7 residues pruned to eliminate duplicates 6 0.704 1.200 0.415 0.284 1.000 0.600 CB 0.236 ? Z: 6 4.029 1.280 0.923 0.498 0.800 0.600 CB 0.917 Z: 13 8.093 1.471 0.671 0.400 0.833 0.500 O 1.268 13 residues pruned to eliminate duplicates Z: 9 4.333 1.349 0.254 0.420 0.875 0.375 CB 1.125 Z: 6 2.641 1.148 0.367 0.560 0.800 0.400 N 0.888 Z: 6 5.108 1.588 0.876 0.492 0.600 0.400 CB 1.289 Z: 7 10.305 1.878 0.761 0.909 1.000 1.000 CB 0.903 Z: 19 15.809 1.891 0.141 0.650 0.889 0.611 O 1.689 19 residues pruned to eliminate duplicates Z: 7 4.825 1.317 0.362 0.448 1.000 0.333 N 1.158 7 1.512 1.410 0.179 0.347 0.667 0.500 CB 0.658 ? Z: 6 2.318 1.352 0.346 0.409 0.800 0.400 N 0.783 Z: 15 10.582 1.700 0.426 0.693 0.857 0.643 CB 1.140 15 residues pruned to eliminate duplicates Z: 7 4.141 1.532 0.473 0.540 0.833 0.500 CB 0.865 Z: 6 2.569 1.540 0.162 0.292 0.800 0.600 CB 1.013 7 residues pruned to eliminate duplicates Z: 13 6.564 1.544 0.505 0.350 0.833 0.417 N 1.151 10 residues pruned to eliminate duplicates Z: 20 11.035 1.927 0.662 0.508 0.684 0.474 CB 1.146 20 residues pruned to eliminate duplicates Z: 13 8.137 1.737 0.573 0.496 0.917 0.333 CB 0.941 25 residues pruned to eliminate duplicates Z: 12 7.576 1.693 0.549 0.900 0.909 0.727 CB 0.684 12 residues pruned to eliminate duplicates 6 1.853 1.299 0.466 0.439 0.600 0.600 CB 0.772 ? Z: 7 5.083 1.620 0.170 0.692 0.833 0.500 CB 1.102 7 residues pruned to eliminate duplicates Z: 17 11.788 1.933 0.295 0.425 0.938 0.500 CB 1.358 22 residues pruned to eliminate duplicates Z: 19 20.557 1.967 0.664 0.522 1.000 0.667 CB 1.449 19 residues pruned to eliminate duplicates Z: 11 4.825 1.536 0.169 0.587 1.000 0.700 CB 0.781 11 residues pruned to eliminate duplicates Z: 23 13.184 1.889 0.596 0.352 0.909 0.500 CB 1.203 23 residues pruned to eliminate duplicates Z: 13 4.266 1.602 0.316 0.410 0.667 0.333 CB 0.963 13 residues pruned to eliminate duplicates Z: 7 2.639 1.498 0.185 0.355 0.667 0.333 CB 1.064 7 residues pruned to eliminate duplicates Z: 7 6.144 1.316 0.502 0.699 1.000 0.667 CA 1.058 9 residues pruned to eliminate duplicates Z: 6 2.285 1.248 0.122 0.530 0.800 0.800 N 0.885 Z: 12 6.762 1.771 0.159 0.371 0.909 0.364 CB 1.255 7 residues pruned to eliminate duplicates Z: 8 4.684 1.576 0.348 0.537 0.857 0.429 N 0.938 5 residues pruned to eliminate duplicates Z: 9 2.637 1.413 0.318 0.259 0.625 0.375 CB 1.055 9 residues pruned to eliminate duplicates Z: 9 3.689 1.549 0.879 0.178 0.625 0.250 N 1.058 Z: 7 2.670 1.346 0.593 0.453 0.667 0.333 N 0.800 Z: 10 4.038 1.485 0.316 0.361 0.889 0.667 N 0.901 Z: 7 5.080 1.317 0.669 0.642 1.000 0.667 N 0.826 6 residues pruned to eliminate duplicates 6 1.964 1.733 0.052 0.346 0.800 0.400 CB 0.712 ? Z: 8 9.221 1.460 0.701 0.833 1.000 0.571 CB 1.053 8 residues pruned to eliminate duplicates Z: 6 3.353 1.602 0.109 0.302 0.800 0.600 CA 1.316 6 residues pruned to eliminate duplicates Z: 8 3.021 1.388 0.008 0.591 0.714 0.571 CB 1.047 Z: 7 2.982 1.543 0.743 0.196 0.500 0.167 N 1.301 Z: 13 4.748 1.590 0.327 0.393 0.917 0.417 CB 0.793 Z: 22 27.522 1.852 0.755 0.889 1.000 0.810 CB 1.331 22 residues pruned to eliminate duplicates Z: 6 3.408 1.397 0.272 0.675 0.800 0.800 CB 0.912 Z: 9 3.812 1.430 0.633 0.421 0.625 0.500 CB 1.003 Using tripeptides from previous cycle as seeds Z: 15 13.499 1.778 0.572 0.870 1.000 0.857 CB 0.942 15 residues pruned to eliminate duplicates Z: 14 12.742 1.855 0.667 0.855 1.000 0.846 CB 0.843 13 residues pruned to eliminate duplicates Z: 15 12.558 1.796 0.587 0.836 1.000 0.786 CB 0.882 15 residues pruned to eliminate duplicates Z: 11 12.176 1.945 0.907 0.594 0.900 0.600 CB 1.054 11 residues pruned to eliminate duplicates Z: 10 13.871 1.947 0.793 0.760 1.000 0.778 CB 1.051 11 residues pruned to eliminate duplicates Z: 15 17.387 1.827 0.918 0.870 1.000 0.714 CB 0.968 15 residues pruned to eliminate duplicates Z: 14 18.716 1.922 0.864 0.860 1.000 0.692 CB 1.066 14 residues pruned to eliminate duplicates Z: 16 14.138 1.776 0.802 0.754 0.867 0.533 CB 1.049 16 residues pruned to eliminate duplicates Z: 16 18.702 1.786 0.714 0.882 1.000 0.800 CB 1.142 16 residues pruned to eliminate duplicates Z: 15 18.938 1.897 0.834 0.856 0.929 0.571 CB 1.156 15 residues pruned to eliminate duplicates Z: 17 14.727 1.766 0.724 0.871 0.938 0.625 CB 0.941 17 residues pruned to eliminate duplicates Z: 15 21.102 1.875 0.951 0.885 1.000 0.857 CB 1.113 15 residues pruned to eliminate duplicates Z: 13 7.293 1.727 0.746 0.541 0.833 0.417 CB 0.805 13 residues pruned to eliminate duplicates Z: 10 6.900 1.428 0.690 0.579 0.778 0.333 CB 1.135 10 residues pruned to eliminate duplicates Z: 7 3.424 1.649 0.257 0.453 0.667 0.500 CB 1.061 6 residues pruned to eliminate duplicates Z: 6 3.095 1.337 0.475 0.420 0.800 0.800 N 0.954 6 residues pruned to eliminate duplicates Z: 8 5.663 1.698 0.139 0.570 0.857 0.857 CB 1.207 7 residues pruned to eliminate duplicates Z: 6 6.006 1.646 0.337 0.590 1.000 0.800 O 1.119 6 residues pruned to eliminate duplicates Z: 7 7.416 1.837 0.096 0.610 1.000 0.500 CB 1.355 7 residues pruned to eliminate duplicates Z: 9 4.678 1.553 0.138 0.368 0.875 0.375 CB 1.233 7 residues pruned to eliminate duplicates Z: 8 3.864 1.457 0.247 0.454 0.857 0.714 CB 0.983 7 residues pruned to eliminate duplicates Z: 7 7.837 1.607 0.239 0.831 1.000 1.000 CB 1.207 6 residues pruned to eliminate duplicates Z: 7 5.250 1.575 0.100 0.832 1.000 0.833 CB 0.928 7 residues pruned to eliminate duplicates Z: 7 3.703 1.640 -0.041 0.663 0.833 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 6 5.843 1.618 0.239 0.652 1.000 0.800 CB 1.131 6 residues pruned to eliminate duplicates Z: 8 6.260 1.540 0.387 0.658 0.857 0.429 CB 1.116 8 residues pruned to eliminate duplicates Z: 8 7.266 1.522 0.447 0.705 1.000 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 18 10.717 1.881 0.621 0.516 0.824 0.706 CB 1.019 11 residues pruned to eliminate duplicates Z: 8 5.582 1.680 0.807 0.523 0.571 0.286 N 1.189 8 residues pruned to eliminate duplicates Z: 11 4.994 1.629 0.499 0.478 0.700 0.400 CB 0.944 11 residues pruned to eliminate duplicates Z: 16 7.115 1.719 0.207 0.472 0.867 0.133 CB 1.052 16 residues pruned to eliminate duplicates Z: 10 8.879 1.875 0.477 0.459 0.889 0.778 CB 1.253 10 residues pruned to eliminate duplicates Z: 19 8.463 1.800 0.641 0.509 0.833 0.389 CB 0.804 19 residues pruned to eliminate duplicates Z: 17 10.189 1.899 0.476 0.480 0.875 0.438 CB 1.060 17 residues pruned to eliminate duplicates Z: 13 10.753 2.028 0.487 0.507 0.833 0.333 CB 1.227 13 residues pruned to eliminate duplicates Z: 12 9.826 2.063 0.392 0.571 0.818 0.545 CB 1.177 12 residues pruned to eliminate duplicates Z: 16 9.333 1.903 0.372 0.493 0.800 0.400 CB 1.162 16 residues pruned to eliminate duplicates Z: 19 10.762 1.893 0.491 0.454 0.778 0.389 CB 1.211 19 residues pruned to eliminate duplicates Z: 13 9.730 1.928 0.381 0.562 0.917 0.583 CB 1.084 13 residues pruned to eliminate duplicates Z: 21 10.215 1.910 0.512 0.464 0.750 0.400 CB 1.093 21 residues pruned to eliminate duplicates Z: 14 10.389 1.963 0.509 0.553 0.846 0.462 CB 1.092 14 residues pruned to eliminate duplicates Z: 13 8.802 1.863 0.197 0.511 0.917 0.667 CB 1.229 13 residues pruned to eliminate duplicates Z: 12 8.320 1.998 0.279 0.596 0.818 0.455 CB 1.095 12 residues pruned to eliminate duplicates Z: 8 6.506 1.565 0.479 0.437 0.857 0.714 CA 1.323 Z: 8 9.176 1.804 0.339 0.747 0.857 0.429 CB 1.344 8 residues pruned to eliminate duplicates Z: 10 6.009 1.723 0.417 0.489 0.667 0.444 CB 1.244 10 residues pruned to eliminate duplicates Z: 11 8.606 1.564 0.585 0.557 0.900 0.500 CB 1.154 Z: 10 12.159 1.554 0.589 0.723 1.000 0.778 CA 1.341 10 residues pruned to eliminate duplicates Z: 7 10.263 1.551 0.485 0.829 1.000 0.667 CA 1.369 8 residues pruned to eliminate duplicates Z: 10 12.019 1.611 0.735 0.755 0.889 0.444 CB 1.285 10 residues pruned to eliminate duplicates Z: 6 4.680 1.573 0.207 0.432 1.000 0.200 CB 1.183 6 residues pruned to eliminate duplicates Z: 7 5.515 1.578 0.319 0.456 1.000 0.667 O 1.131 7 residues pruned to eliminate duplicates Z: 6 5.737 1.559 0.559 0.423 1.000 0.400 N 1.144 6 residues pruned to eliminate duplicates Z: 7 2.734 1.620 0.011 0.298 1.000 0.333 CB 0.853 7 residues pruned to eliminate duplicates Z: 13 9.152 1.557 0.507 0.669 0.917 0.750 O 1.051 9 residues pruned to eliminate duplicates Z: 6 7.752 1.594 0.674 0.556 1.000 0.600 N 1.231 5 residues pruned to eliminate duplicates Z: 10 6.259 1.747 0.146 0.868 1.000 0.778 CB 0.762 10 residues pruned to eliminate duplicates Z: 12 5.011 1.756 0.479 0.500 0.909 0.455 CB 0.639 8 residues pruned to eliminate duplicates Z: 12 7.554 1.587 0.516 0.892 1.000 0.818 CB 0.680 15 residues pruned to eliminate duplicates Z: 10 8.459 1.840 0.568 0.849 1.000 0.778 CB 0.725 10 residues pruned to eliminate duplicates Z: 11 7.624 1.809 0.878 0.644 0.900 0.600 CB 0.689 10 residues pruned to eliminate duplicates Z: 11 7.144 1.674 0.688 0.870 0.900 0.800 CB 0.649 11 residues pruned to eliminate duplicates Z: 10 7.938 1.783 0.536 0.701 1.000 0.444 CB 0.805 10 residues pruned to eliminate duplicates Z: 7 8.354 1.925 0.992 0.797 1.000 0.667 CB 0.686 7 residues pruned to eliminate duplicates Z: 8 3.202 1.591 0.335 0.660 0.857 0.714 CB 0.573 8 residues pruned to eliminate duplicates Z: 6 9.404 2.420 0.385 0.568 0.800 0.200 CB 1.468 Z: 7 8.310 2.207 0.195 0.577 0.833 0.333 CB 1.433 7 residues pruned to eliminate duplicates Z: 15 7.707 1.689 0.596 0.356 0.786 0.429 CB 1.136 6 residues pruned to eliminate duplicates Z: 8 6.026 1.907 0.091 0.562 0.714 0.286 O 1.442 8 residues pruned to eliminate duplicates Z: 8 7.441 2.162 0.283 0.443 0.857 0.286 CB 1.254 9 residues pruned to eliminate duplicates Z: 7 9.269 2.239 0.359 0.494 0.833 0.333 CB 1.502 8 residues pruned to eliminate duplicates Z: 6 4.174 1.518 0.269 0.423 1.000 0.400 N 1.050 6 residues pruned to eliminate duplicates Z: 21 10.656 1.903 0.317 0.327 0.850 0.450 CB 1.352 32 residues pruned to eliminate duplicates Z: 6 5.023 1.905 0.150 0.428 0.800 0.600 N 1.382 6 residues pruned to eliminate duplicates Z: 14 12.253 2.018 0.371 0.421 0.923 0.385 CB 1.446 17 residues pruned to eliminate duplicates Z: 8 5.343 1.693 0.419 0.554 0.714 0.429 N 1.116 8 residues pruned to eliminate duplicates Z: 23 11.703 1.885 0.293 0.336 0.864 0.545 N 1.418 22 residues pruned to eliminate duplicates Z: 6 3.177 1.527 0.531 0.421 0.800 0.400 CB 0.825 6 residues pruned to eliminate duplicates Z: 9 6.080 1.815 0.519 0.320 0.750 0.500 N 1.267 9 residues pruned to eliminate duplicates Z: 19 10.478 1.887 0.357 0.364 0.778 0.389 CB 1.436 19 residues pruned to eliminate duplicates Z: 25 9.421 1.848 0.313 0.257 0.792 0.417 CB 1.322 22 residues pruned to eliminate duplicates Z: 6 3.003 1.682 0.281 0.311 0.800 0.200 N 0.961 Z: 6 4.313 1.889 0.786 0.100 0.800 0.200 N 1.191 5 residues pruned to eliminate duplicates Z: 21 25.660 2.057 0.366 0.828 1.000 0.950 CB 1.538 21 residues pruned to eliminate duplicates Z: 24 18.355 2.010 0.269 0.623 0.870 0.696 CB 1.537 28 residues pruned to eliminate duplicates Z: 9 11.337 1.945 0.454 0.833 0.875 0.750 CB 1.216 9 residues pruned to eliminate duplicates Z: 21 13.111 1.951 0.459 0.395 0.850 0.400 CB 1.354 22 residues pruned to eliminate duplicates Z: 22 28.076 1.992 0.573 0.851 0.952 0.667 CB 1.519 22 residues pruned to eliminate duplicates Z: 27 25.497 2.077 0.444 0.668 0.846 0.615 CB 1.687 26 residues pruned to eliminate duplicates Z: 20 39.752 2.106 0.787 0.861 1.000 0.474 CB 1.781 26 residues pruned to eliminate duplicates Z: 21 32.005 2.059 0.614 0.878 0.950 0.700 CB 1.645 21 residues pruned to eliminate duplicates Z: 26 29.450 2.101 0.463 0.713 1.000 0.720 CB 1.580 26 residues pruned to eliminate duplicates Z: 25 30.771 2.155 0.457 0.737 0.958 0.625 CB 1.688 20 residues pruned to eliminate duplicates Z: 21 37.155 2.109 0.775 0.858 0.950 0.700 CB 1.720 21 residues pruned to eliminate duplicates Z: 26 28.680 2.123 0.513 0.687 0.920 0.600 CB 1.635 26 residues pruned to eliminate duplicates Z: 25 34.176 2.144 0.578 0.777 0.958 0.792 CB 1.684 25 residues pruned to eliminate duplicates Z: 23 28.736 1.978 0.615 0.841 0.955 0.727 CB 1.498 23 residues pruned to eliminate duplicates Z: 25 31.984 2.138 0.571 0.744 0.958 0.667 CB 1.630 25 residues pruned to eliminate duplicates Z: 21 31.882 1.989 0.730 0.862 1.000 0.600 CB 1.520 21 residues pruned to eliminate duplicates Z: 28 26.097 2.076 0.581 0.657 0.889 0.519 CB 1.487 28 residues pruned to eliminate duplicates Z: 27 28.981 2.073 0.640 0.698 0.962 0.615 CB 1.452 27 residues pruned to eliminate duplicates Z: 33 23.494 1.921 0.529 0.607 0.844 0.531 CB 1.514 33 residues pruned to eliminate duplicates Z: 27 31.175 2.099 0.639 0.728 1.000 0.692 CB 1.447 27 residues pruned to eliminate duplicates Z: 10 5.313 1.740 0.037 0.548 0.778 0.333 CB 1.203 Z: 6 8.453 1.905 0.558 0.837 1.000 0.400 CB 0.953 8 residues pruned to eliminate duplicates Z: 6 8.069 1.872 0.349 0.857 1.000 1.000 CB 1.053 6 residues pruned to eliminate duplicates Z: 14 15.084 1.723 0.554 0.787 0.846 0.692 CB 1.435 14 residues pruned to eliminate duplicates Z: 9 6.972 1.870 0.243 0.735 0.750 0.500 CB 1.145 9 residues pruned to eliminate duplicates Z: 14 12.345 1.840 0.491 0.682 0.923 0.692 CB 1.143 14 residues pruned to eliminate duplicates Z: 11 16.702 1.945 0.760 0.662 1.000 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 8 9.806 1.930 0.743 0.639 0.714 0.714 N 1.354 8 residues pruned to eliminate duplicates Z: 22 18.095 1.932 0.716 0.557 0.857 0.571 CB 1.314 22 residues pruned to eliminate duplicates Z: 12 10.850 1.892 0.546 0.647 0.818 0.545 CB 1.191 12 residues pruned to eliminate duplicates Z: 12 10.207 1.795 0.560 0.722 0.818 0.455 CB 1.099 12 residues pruned to eliminate duplicates Z: 11 11.591 1.838 0.668 0.703 0.800 0.500 N 1.242 11 residues pruned to eliminate duplicates Z: 24 16.712 1.874 0.895 0.663 0.696 0.435 CB 1.213 24 residues pruned to eliminate duplicates Z: 10 5.291 1.705 0.990 0.413 0.556 0.222 N 1.025 10 residues pruned to eliminate duplicates Z: 9 3.437 1.963 1.080 0.480 0.250 0.250 CB 1.215 9 residues pruned to eliminate duplicates Z: 27 13.323 1.829 0.560 0.663 0.731 0.385 CB 1.077 27 residues pruned to eliminate duplicates Z: 25 7.439 1.793 0.591 0.398 0.708 0.292 CB 0.837 25 residues pruned to eliminate duplicates Z: 21 18.911 1.943 0.506 0.616 0.900 0.500 CB 1.439 21 residues pruned to eliminate duplicates Z: 22 16.090 1.947 0.582 0.557 0.810 0.524 CB 1.332 22 residues pruned to eliminate duplicates Z: 15 11.979 1.992 0.612 0.542 0.786 0.286 CB 1.217 15 residues pruned to eliminate duplicates Z: 18 12.800 1.944 0.439 0.568 0.765 0.412 CB 1.359 18 residues pruned to eliminate duplicates Z: 19 17.126 1.973 0.596 0.609 0.833 0.500 CB 1.387 19 residues pruned to eliminate duplicates Z: 21 17.270 1.990 0.451 0.587 0.850 0.500 CB 1.447 21 residues pruned to eliminate duplicates Z: 25 12.282 1.921 0.401 0.499 0.708 0.417 CB 1.317 25 residues pruned to eliminate duplicates Z: 18 19.413 2.038 0.502 0.633 0.941 0.588 CB 1.443 18 residues pruned to eliminate duplicates Z: 18 11.476 2.007 0.383 0.609 0.706 0.471 CB 1.282 18 residues pruned to eliminate duplicates Z: 19 16.134 2.036 0.483 0.551 0.833 0.556 CB 1.439 19 residues pruned to eliminate duplicates Z: 23 15.672 1.932 0.609 0.535 0.818 0.409 CB 1.270 23 residues pruned to eliminate duplicates Z: 15 13.834 1.866 0.341 0.682 0.929 0.643 CB 1.346 15 residues pruned to eliminate duplicates Z: 20 15.683 2.006 0.575 0.568 0.842 0.684 CB 1.266 20 residues pruned to eliminate duplicates Z: 22 10.835 1.848 0.373 0.370 0.810 0.571 CB 1.322 22 residues pruned to eliminate duplicates Z: 21 16.518 1.963 0.495 0.579 0.800 0.700 CB 1.459 21 residues pruned to eliminate duplicates Z: 20 15.490 1.990 0.426 0.577 0.842 0.737 CB 1.380 20 residues pruned to eliminate duplicates Z: 32 18.668 1.979 0.540 0.476 0.871 0.484 CB 1.294 32 residues pruned to eliminate duplicates Z: 10 8.559 1.815 0.380 0.607 0.889 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 10 9.144 1.876 0.374 0.736 0.889 0.778 CB 1.076 10 residues pruned to eliminate duplicates Z: 9 8.144 1.903 0.276 0.824 0.875 0.875 CB 1.023 8 residues pruned to eliminate duplicates Z: 6 13.780 2.125 0.353 0.865 1.000 0.800 CB 1.571 7 residues pruned to eliminate duplicates Z: 9 8.117 1.916 0.311 0.855 0.875 0.875 CB 0.964 9 residues pruned to eliminate duplicates Z: 11 6.434 1.757 0.254 0.643 0.800 0.600 CB 1.010 11 residues pruned to eliminate duplicates Z: 10 5.845 1.901 0.105 0.704 0.778 0.556 CB 0.991 10 residues pruned to eliminate duplicates Z: 10 5.151 1.700 0.406 0.314 0.778 0.444 CB 1.134 10 residues pruned to eliminate duplicates Z: 22 16.580 2.012 0.732 0.439 0.857 0.619 CB 1.290 22 residues pruned to eliminate duplicates Z: 22 17.058 2.023 0.747 0.470 0.857 0.476 CB 1.267 22 residues pruned to eliminate duplicates Z: 35 24.528 2.070 0.950 0.523 0.853 0.588 CB 1.194 35 residues pruned to eliminate duplicates Z: 25 17.348 1.953 0.832 0.529 0.833 0.458 CB 1.154 25 residues pruned to eliminate duplicates Z: 26 15.685 1.975 0.700 0.348 0.800 0.360 CB 1.378 26 residues pruned to eliminate duplicates Z: 24 19.960 2.033 0.945 0.444 0.826 0.435 CB 1.350 24 residues pruned to eliminate duplicates Z: 20 17.424 2.125 0.854 0.405 0.737 0.526 CB 1.520 20 residues pruned to eliminate duplicates Z: 25 16.198 1.980 0.784 0.464 0.833 0.583 CB 1.165 25 residues pruned to eliminate duplicates Z: 21 16.953 2.007 0.809 0.414 0.800 0.550 CB 1.428 21 residues pruned to eliminate duplicates Z: 32 18.844 1.958 0.881 0.428 0.839 0.419 CB 1.181 32 residues pruned to eliminate duplicates Z: 22 18.564 2.063 0.707 0.512 0.905 0.429 CB 1.256 22 residues pruned to eliminate duplicates Z: 24 19.066 2.032 0.696 0.472 0.870 0.565 CB 1.364 24 residues pruned to eliminate duplicates Z: 24 17.414 2.011 0.758 0.431 0.783 0.478 CB 1.408 24 residues pruned to eliminate duplicates Z: 22 20.805 2.105 0.778 0.455 0.905 0.667 CB 1.404 22 residues pruned to eliminate duplicates Z: 25 14.647 1.972 0.564 0.431 0.875 0.458 CB 1.190 25 residues pruned to eliminate duplicates Z: 45 22.770 1.972 0.682 0.549 0.818 0.659 CB 1.206 44 residues pruned to eliminate duplicates Z: 8 3.827 1.599 0.547 0.148 0.714 0.286 CB 1.264 8 residues pruned to eliminate duplicates Z: 30 20.523 1.973 0.788 0.518 0.793 0.517 CB 1.338 30 residues pruned to eliminate duplicates Z: 23 20.329 2.072 0.780 0.510 0.864 0.682 CB 1.347 23 residues pruned to eliminate duplicates Z: 25 20.400 1.996 0.920 0.497 0.875 0.542 CB 1.246 25 residues pruned to eliminate duplicates Z: 33 25.759 2.143 0.690 0.541 0.875 0.719 CB 1.380 33 residues pruned to eliminate duplicates Z: 34 26.159 2.128 0.865 0.512 0.909 0.697 CB 1.247 34 residues pruned to eliminate duplicates Z: 45 22.906 2.038 0.856 0.480 0.841 0.591 CB 1.108 45 residues pruned to eliminate duplicates Z: 35 27.123 2.093 0.954 0.523 0.912 0.559 CB 1.220 35 residues pruned to eliminate duplicates Z: 17 9.443 1.953 0.555 0.559 0.938 0.875 CB 0.783 17 residues pruned to eliminate duplicates Z: 36 15.285 1.970 0.577 0.375 0.771 0.543 CB 1.232 36 residues pruned to eliminate duplicates Z: 25 16.868 2.006 0.767 0.551 0.875 0.708 CB 1.056 22 residues pruned to eliminate duplicates Z: 33 20.233 2.147 0.688 0.509 0.750 0.562 CB 1.304 33 residues pruned to eliminate duplicates Z: 24 14.889 1.930 0.709 0.455 0.870 0.609 CB 1.134 24 residues pruned to eliminate duplicates Z: 11 19.859 2.249 0.682 0.806 0.900 0.900 CB 1.413 11 residues pruned to eliminate duplicates Z: 12 15.155 2.167 0.885 0.739 0.909 0.818 CB 0.993 12 residues pruned to eliminate duplicates Z: 14 14.074 2.112 0.790 0.595 0.923 0.846 CB 1.022 14 residues pruned to eliminate duplicates Z: 25 17.840 2.002 0.796 0.461 0.833 0.417 CB 1.265 50 residues pruned to eliminate duplicates Z: 9 17.073 2.064 0.878 0.712 0.750 0.500 CB 1.713 9 residues pruned to eliminate duplicates Z: 11 15.968 1.892 0.770 0.559 1.000 0.700 CB 1.423 10 residues pruned to eliminate duplicates Z: 10 14.610 1.830 0.916 0.850 0.889 0.667 CB 1.157 10 residues pruned to eliminate duplicates Z: 10 10.735 1.763 0.201 0.828 1.000 0.889 CB 1.272 10 residues pruned to eliminate duplicates Z: 10 19.355 1.984 0.674 0.621 1.000 0.556 CB 1.733 11 residues pruned to eliminate duplicates Z: 10 12.661 1.806 0.586 0.657 0.889 0.444 CB 1.432 10 residues pruned to eliminate duplicates Z: 13 12.580 1.960 0.792 0.449 0.750 0.417 CB 1.453 13 residues pruned to eliminate duplicates Z: 26 20.490 2.041 0.638 0.525 0.960 0.520 CB 1.246 27 residues pruned to eliminate duplicates Z: 10 6.831 1.496 0.293 0.676 1.000 0.333 CB 1.001 17 residues pruned to eliminate duplicates Z: 8 4.998 1.611 0.220 0.775 0.714 0.429 CB 1.056 8 residues pruned to eliminate duplicates Z: 7 4.341 1.497 0.517 0.497 0.667 0.333 N 1.174 7 residues pruned to eliminate duplicates Z: 8 4.359 1.536 0.307 0.653 0.714 0.571 CB 0.996 7 residues pruned to eliminate duplicates Z: 9 5.689 1.526 0.277 0.843 0.875 0.750 CB 0.878 9 residues pruned to eliminate duplicates Z: 9 5.939 1.444 0.382 0.781 1.000 0.250 CB 0.821 9 residues pruned to eliminate duplicates Z: 11 5.755 1.474 0.415 0.726 0.800 0.400 CB 0.890 10 residues pruned to eliminate duplicates Z: 8 5.025 1.519 0.547 0.777 0.714 0.143 CB 0.886 8 residues pruned to eliminate duplicates Z: 13 5.168 1.480 0.353 0.544 0.667 0.250 N 1.071 13 residues pruned to eliminate duplicates Z: 13 8.970 1.506 0.627 0.758 0.917 0.750 CB 0.916 11 residues pruned to eliminate duplicates Z: 8 16.724 1.867 1.106 0.815 1.000 0.714 CB 1.222 9 residues pruned to eliminate duplicates Z: 6 12.229 1.829 1.174 0.827 0.800 0.600 N 1.296 6 residues pruned to eliminate duplicates Z: 9 13.520 1.888 0.689 0.708 1.000 0.625 CB 1.241 7 residues pruned to eliminate duplicates Z: 8 15.279 1.850 1.143 0.839 1.000 0.571 CB 1.088 9 residues pruned to eliminate duplicates Z: 10 11.568 1.729 0.692 0.842 1.000 0.667 CB 0.982 10 residues pruned to eliminate duplicates Z: 10 13.473 1.813 0.856 0.770 0.778 0.556 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 14.681 1.826 0.956 0.711 0.889 0.556 CB 1.273 18 residues pruned to eliminate duplicates Z: 8 17.129 1.859 0.980 0.877 1.000 0.714 CB 1.278 8 residues pruned to eliminate duplicates Z: 14 6.992 1.735 0.281 0.383 0.769 0.462 CB 1.285 16 residues pruned to eliminate duplicates Z: 12 6.881 1.770 0.331 0.400 0.818 0.455 O 1.195 12 residues pruned to eliminate duplicates Z: 9 4.246 1.708 0.157 0.334 0.750 0.500 N 1.215 9 residues pruned to eliminate duplicates Z: 17 9.542 1.675 0.581 0.322 0.812 0.438 CB 1.349 15 residues pruned to eliminate duplicates Z: 16 8.312 1.740 0.410 0.346 0.800 0.400 CB 1.293 16 residues pruned to eliminate duplicates Z: 12 8.149 1.753 0.491 0.379 0.818 0.455 N 1.307 12 residues pruned to eliminate duplicates Z: 8 6.309 1.771 0.436 0.408 1.000 0.429 O 1.032 8 residues pruned to eliminate duplicates Z: 9 11.849 1.971 0.602 0.419 1.000 0.500 O 1.444 9 residues pruned to eliminate duplicates Z: 9 9.058 1.937 0.602 0.410 0.875 0.500 O 1.296 9 residues pruned to eliminate duplicates Z: 8 5.338 1.675 0.488 0.425 0.857 0.714 CB 1.022 9 residues pruned to eliminate duplicates 6 1.559 1.190 1.049 0.387 1.000 0.800 CA 0.322 ? Z: 7 7.958 1.891 0.332 0.689 1.000 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 17 7.037 1.742 0.351 0.434 0.875 0.562 CB 0.915 17 residues pruned to eliminate duplicates Z: 10 5.402 1.818 0.261 0.359 0.778 0.222 CB 1.177 10 residues pruned to eliminate duplicates Z: 24 22.070 1.945 0.759 0.638 0.957 0.435 CB 1.236 24 residues pruned to eliminate duplicates Z: 18 17.200 1.922 0.588 0.741 0.941 0.588 CB 1.171 18 residues pruned to eliminate duplicates Z: 19 22.158 1.941 0.661 0.703 0.889 0.667 CB 1.515 19 residues pruned to eliminate duplicates Z: 17 16.428 1.948 0.536 0.633 0.938 0.688 CB 1.292 17 residues pruned to eliminate duplicates Z: 12 11.554 1.964 0.783 0.699 0.818 0.636 CB 1.014 12 residues pruned to eliminate duplicates Z: 22 22.138 1.923 0.860 0.762 0.857 0.524 CB 1.249 22 residues pruned to eliminate duplicates Z: 25 19.282 1.917 0.761 0.543 0.833 0.375 CB 1.341 25 residues pruned to eliminate duplicates Z: 23 21.013 1.779 0.849 0.654 0.909 0.545 CB 1.299 23 residues pruned to eliminate duplicates Z: 20 21.444 1.911 1.100 0.643 0.842 0.474 CB 1.274 20 residues pruned to eliminate duplicates Z: 22 31.511 2.028 0.991 0.791 0.905 0.714 CB 1.458 22 residues pruned to eliminate duplicates Z: 21 21.230 1.932 1.053 0.620 0.950 0.650 CB 1.125 21 residues pruned to eliminate duplicates Z: 22 24.449 1.939 0.939 0.769 0.905 0.571 CB 1.236 22 residues pruned to eliminate duplicates Z: 23 25.164 1.922 0.931 0.778 0.955 0.318 CB 1.185 23 residues pruned to eliminate duplicates Z: 13 12.689 1.852 0.972 0.636 0.667 0.167 CB 1.325 13 residues pruned to eliminate duplicates Z: 9 6.351 1.703 0.632 0.424 0.750 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 28 13.062 1.752 0.576 0.454 0.815 0.556 CB 1.171 28 residues pruned to eliminate duplicates Z: 10 4.297 1.594 0.374 0.549 0.778 0.444 CB 0.802 Z: 7 3.236 1.467 0.753 0.479 0.667 0.167 CB 0.787 6 residues pruned to eliminate duplicates Z: 6 3.042 1.497 0.518 0.481 0.800 0.600 CB 0.763 6 residues pruned to eliminate duplicates Z: 6 4.205 1.758 0.453 0.537 0.800 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 11 11.136 2.116 0.155 0.429 0.900 0.700 CB 1.724 11 residues pruned to eliminate duplicates Z: 9 11.299 1.705 0.721 0.621 0.875 0.875 CA 1.388 9 residues pruned to eliminate duplicates Z: 18 10.492 1.994 0.326 0.423 0.882 0.588 CB 1.181 11 residues pruned to eliminate duplicates Z: 6 15.573 1.830 0.814 0.814 1.000 0.600 O 1.597 6 residues pruned to eliminate duplicates Z: 13 11.095 2.145 0.398 0.375 0.833 0.417 CB 1.465 13 residues pruned to eliminate duplicates Z: 13 9.241 2.121 0.191 0.390 0.917 0.417 CB 1.293 13 residues pruned to eliminate duplicates Z: 8 5.121 2.008 0.459 0.292 0.571 0.571 CB 1.459 8 residues pruned to eliminate duplicates Z: 17 9.857 1.940 0.349 0.354 0.938 0.688 CB 1.176 17 residues pruned to eliminate duplicates Z: 9 5.880 1.621 0.490 0.855 1.000 0.625 CB 0.635 9 residues pruned to eliminate duplicates Z: 13 8.744 1.864 0.193 0.366 0.917 0.333 CB 1.430 12 residues pruned to eliminate duplicates Z: 9 8.150 1.744 0.281 0.827 1.000 0.750 CB 0.971 9 residues pruned to eliminate duplicates Z: 14 7.084 1.857 0.082 0.243 0.923 0.462 CB 1.425 14 residues pruned to eliminate duplicates Z: 11 8.306 2.068 0.178 0.236 0.900 0.500 CB 1.627 11 residues pruned to eliminate duplicates Z: 14 9.599 1.899 0.211 0.254 1.000 0.538 CB 1.534 14 residues pruned to eliminate duplicates Z: 6 3.427 1.857 0.294 0.116 0.800 0.200 N 1.294 6 residues pruned to eliminate duplicates Z: 17 8.116 1.858 0.290 0.211 0.875 0.375 CB 1.361 17 residues pruned to eliminate duplicates Z: 15 8.203 1.888 0.344 0.210 0.929 0.357 CB 1.310 15 residues pruned to eliminate duplicates Z: 13 8.853 1.920 0.164 0.253 1.000 0.417 CB 1.517 13 residues pruned to eliminate duplicates Z: 7 4.309 1.613 0.523 0.578 0.667 0.333 CB 0.997 Z: 9 9.449 1.594 0.641 0.859 0.875 0.750 N 1.074 7 residues pruned to eliminate duplicates Z: 10 8.111 1.532 0.567 0.860 1.000 0.889 CB 0.827 10 residues pruned to eliminate duplicates Z: 7 9.373 1.723 0.595 0.712 1.000 0.833 N 1.149 7 residues pruned to eliminate duplicates Z: 7 9.968 1.662 0.593 0.830 1.000 0.667 N 1.156 7 residues pruned to eliminate duplicates Z: 8 10.030 1.677 0.639 0.852 1.000 0.714 N 1.020 8 residues pruned to eliminate duplicates Z: 6 3.611 1.586 0.222 0.375 0.800 0.400 N 1.191 6 1.059 1.508 0.092 0.100 0.600 0.200 O 0.798 ? Z: 6 3.403 1.379 0.843 0.687 0.600 0.400 O 0.841 4 residues pruned to eliminate duplicates Z: 6 2.293 1.274 0.716 0.437 0.600 0.200 O 0.834 6 residues pruned to eliminate duplicates Z: 11 12.453 2.002 0.971 0.315 0.900 0.600 CB 1.361 11 residues pruned to eliminate duplicates Z: 8 5.851 1.631 0.778 0.356 0.857 0.429 N 1.039 8 residues pruned to eliminate duplicates Z: 11 12.299 1.950 0.898 0.341 0.900 0.400 CB 1.389 11 residues pruned to eliminate duplicates Z: 10 11.938 2.038 0.694 0.523 1.000 0.556 CB 1.127 11 residues pruned to eliminate duplicates Z: 7 7.675 1.764 0.753 0.518 1.000 0.667 CB 0.996 7 residues pruned to eliminate duplicates Z: 41 17.877 1.881 0.540 0.504 0.875 0.450 CB 1.111 62 residues pruned to eliminate duplicates Z: 23 12.621 1.886 0.581 0.330 0.955 0.545 CB 1.139 9 residues pruned to eliminate duplicates Z: 7 7.818 1.849 0.695 0.273 1.000 0.333 CB 1.318 5 residues pruned to eliminate duplicates Z: 9 5.815 1.454 0.475 0.414 0.875 0.375 O 1.199 9 residues pruned to eliminate duplicates Z: 20 10.863 2.038 0.611 0.331 0.737 0.474 CB 1.239 20 residues pruned to eliminate duplicates Z: 20 12.502 2.047 0.604 0.342 0.842 0.526 CB 1.233 20 residues pruned to eliminate duplicates Z: 23 11.959 1.988 0.615 0.283 0.773 0.364 CB 1.312 23 residues pruned to eliminate duplicates Z: 22 12.185 1.910 0.475 0.361 0.857 0.381 CB 1.280 22 residues pruned to eliminate duplicates Z: 12 18.208 2.115 0.678 0.737 0.818 0.727 CB 1.528 12 residues pruned to eliminate duplicates Z: 13 15.355 1.997 0.662 0.752 0.833 0.583 CB 1.280 13 residues pruned to eliminate duplicates Z: 14 18.909 1.966 0.612 0.713 0.923 0.462 CB 1.478 14 residues pruned to eliminate duplicates Z: 12 17.713 2.108 0.575 0.849 1.000 0.818 CB 1.193 12 residues pruned to eliminate duplicates Z: 11 14.237 1.953 0.485 0.710 1.000 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 14 16.389 1.989 0.487 0.678 0.923 0.538 CB 1.414 14 residues pruned to eliminate duplicates Z: 26 27.622 2.078 0.629 0.695 0.920 0.720 CB 1.485 26 residues pruned to eliminate duplicates Z: 26 25.129 2.012 0.546 0.699 0.960 0.760 CB 1.404 26 residues pruned to eliminate duplicates Z: 33 21.220 1.911 0.604 0.602 0.875 0.750 CB 1.269 33 residues pruned to eliminate duplicates Z: 27 26.877 2.061 0.467 0.679 1.000 0.731 CB 1.479 27 residues pruned to eliminate duplicates Z: 20 23.636 2.093 0.534 0.748 0.895 0.842 CB 1.512 20 residues pruned to eliminate duplicates Z: 26 25.349 2.055 0.425 0.714 0.960 0.760 CB 1.485 26 residues pruned to eliminate duplicates Z: 19 18.846 1.969 0.621 0.478 0.944 0.611 CB 1.506 19 residues pruned to eliminate duplicates Z: 25 18.834 1.987 0.386 0.529 0.917 0.583 CB 1.479 25 residues pruned to eliminate duplicates Z: 18 22.432 2.104 0.443 0.867 0.941 0.882 CB 1.394 18 residues pruned to eliminate duplicates Z: 27 28.472 2.042 0.680 0.699 0.923 0.731 CB 1.471 27 residues pruned to eliminate duplicates Z: 17 17.461 2.019 0.542 0.563 0.875 0.688 CB 1.508 17 residues pruned to eliminate duplicates Z: 16 19.135 2.031 0.776 0.578 0.867 0.667 N 1.465 16 residues pruned to eliminate duplicates Z: 23 19.235 1.985 0.465 0.589 0.818 0.636 CB 1.583 23 residues pruned to eliminate duplicates Z: 26 22.888 2.030 0.720 0.630 0.880 0.560 CB 1.319 26 residues pruned to eliminate duplicates Z: 24 20.068 2.072 0.567 0.553 0.783 0.522 CB 1.564 24 residues pruned to eliminate duplicates Z: 26 17.309 1.923 0.528 0.566 0.800 0.560 CB 1.382 26 residues pruned to eliminate duplicates Z: 27 25.424 2.035 0.675 0.621 0.885 0.577 CB 1.475 27 residues pruned to eliminate duplicates Z: 25 21.261 2.034 0.457 0.529 0.917 0.542 CB 1.553 25 residues pruned to eliminate duplicates Z: 27 28.786 2.071 0.736 0.706 0.923 0.538 CB 1.410 27 residues pruned to eliminate duplicates Z: 28 28.862 2.037 0.670 0.730 0.926 0.741 CB 1.434 28 residues pruned to eliminate duplicates Z: 29 23.264 1.993 0.564 0.648 0.929 0.536 CB 1.324 29 residues pruned to eliminate duplicates Z: 8 4.429 1.581 0.311 0.343 0.857 0.571 N 1.117 459 residues left after pruning, divided into chains as follows: A: 6 B: 23 C: 6 D: 13 E: 34 F: 7 G: 8 H: 7 I: 10 J: 15 K: 8 L: 10 M: 7 N: 21 O: 10 P: 12 Q: 13 R: 13 S: 25 T: 25 U: 56 V: 13 W: 10 X: 10 Y: 8 Z: 9 Z: 11 Z: 14 Z: 9 Z: 20 Z: 26 CC for partial structure against native data = 24.53 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.743, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.745, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.743, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.740, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.737, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.734, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.730, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3086 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 713 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 28.334 1.962 0.746 0.864 0.955 0.773 CB 1.354 B: 11 10.002 1.955 0.451 0.326 0.900 0.400 CB 1.499 C: 10 19.793 2.247 0.908 0.878 0.889 0.778 CB 1.256 D: 24 38.925 2.051 0.827 0.914 1.000 0.913 CB 1.531 E: 6 9.542 2.135 0.237 0.562 1.000 0.800 N 1.522 F: 17 10.840 1.968 0.334 0.463 0.875 0.500 CB 1.225 G: 20 21.018 1.959 0.464 0.844 0.947 0.789 CB 1.320 H: 7 8.290 2.121 0.381 0.480 0.833 0.333 O 1.415 6 residues pruned to eliminate duplicates I: 10 9.738 1.961 0.259 0.675 0.889 0.667 CB 1.259 13 residues pruned to eliminate duplicates J: 20 24.881 2.028 0.516 0.819 1.000 0.684 CB 1.407 20 residues pruned to eliminate duplicates K: 18 17.092 2.091 0.918 0.538 0.824 0.588 CB 1.209 10 residues pruned to eliminate duplicates L: 24 29.508 2.048 0.402 0.908 1.000 0.783 CB 1.521 24 residues pruned to eliminate duplicates M: 23 27.304 2.063 0.362 0.941 0.955 0.909 CB 1.506 23 residues pruned to eliminate duplicates N: 10 13.804 2.046 0.854 0.745 1.000 0.778 CB 0.974 10 residues pruned to eliminate duplicates O: 15 16.561 1.910 0.830 0.734 0.929 0.714 CB 1.105 12 residues pruned to eliminate duplicates P: 19 19.793 1.961 0.444 0.901 0.944 0.889 CB 1.245 19 residues pruned to eliminate duplicates Q: 25 30.518 2.005 0.638 0.873 0.958 0.750 CB 1.441 24 residues pruned to eliminate duplicates R: 26 24.033 1.947 0.355 0.879 0.960 0.920 CB 1.376 26 residues pruned to eliminate duplicates S: 12 18.612 2.057 0.762 0.823 0.909 0.909 CB 1.287 12 residues pruned to eliminate duplicates T: 19 23.796 2.080 0.621 0.855 1.000 0.778 CB 1.228 19 residues pruned to eliminate duplicates U: 10 6.760 1.656 0.628 0.324 0.778 0.333 N 1.305 V: 23 32.107 2.102 0.458 0.936 1.000 0.955 CB 1.556 23 residues pruned to eliminate duplicates W: 10 8.545 1.818 0.238 0.632 0.889 0.444 N 1.256 10 residues pruned to eliminate duplicates X: 10 7.697 1.873 0.494 0.501 0.889 0.444 CB 1.031 Y: 6 13.012 1.729 0.704 0.824 1.000 0.600 CA 1.492 6 residues pruned to eliminate duplicates Z: 24 31.844 2.059 0.532 0.900 0.957 0.870 CB 1.572 24 residues pruned to eliminate duplicates Z: 19 17.165 1.900 0.560 0.589 0.889 0.667 CB 1.410 Z: 7 2.822 1.484 0.921 0.210 0.667 0.333 CB 0.853 7 residues pruned to eliminate duplicates Z: 11 5.097 2.001 0.042 0.375 0.700 0.400 CB 1.262 11 residues pruned to eliminate duplicates Z: 21 32.945 2.002 0.891 0.905 0.900 0.700 CB 1.539 23 residues pruned to eliminate duplicates Z: 12 8.393 1.410 0.772 0.777 1.000 0.636 CB 0.793 10 residues pruned to eliminate duplicates Z: 23 26.801 1.942 0.710 0.929 1.000 0.955 CB 1.205 23 residues pruned to eliminate duplicates Z: 9 11.232 1.791 0.524 0.739 0.875 0.375 N 1.342 Z: 16 14.921 2.115 0.339 0.437 0.867 0.533 CB 1.675 Z: 13 22.669 1.918 0.626 0.878 1.000 0.750 CB 1.522 Z: 10 12.897 1.803 0.841 0.689 1.000 0.444 CB 1.089 9 residues pruned to eliminate duplicates Z: 15 15.967 1.890 0.641 0.547 1.000 0.571 N 1.314 11 residues pruned to eliminate duplicates Z: 6 8.463 1.768 0.339 0.626 1.000 0.800 CA 1.421 Z: 21 35.128 2.022 0.827 0.898 0.950 0.800 CB 1.601 22 residues pruned to eliminate duplicates Z: 27 16.182 1.857 0.503 0.401 0.885 0.462 CB 1.427 18 residues pruned to eliminate duplicates Z: 14 17.995 2.150 0.568 0.433 0.923 0.615 CB 1.718 Z: 24 25.514 1.977 0.401 0.927 1.000 0.957 CB 1.346 24 residues pruned to eliminate duplicates Z: 20 29.657 1.943 0.900 0.871 0.947 0.579 CB 1.419 20 residues pruned to eliminate duplicates Z: 20 29.337 2.001 0.924 0.876 0.895 0.579 CB 1.420 20 residues pruned to eliminate duplicates Z: 6 5.447 2.003 0.237 0.540 1.000 0.600 CB 0.946 6 residues pruned to eliminate duplicates Z: 11 10.881 1.931 0.457 0.773 0.800 0.400 CB 1.200 11 residues pruned to eliminate duplicates Z: 16 21.607 1.879 0.647 0.816 0.933 0.800 CB 1.468 16 residues pruned to eliminate duplicates Z: 11 10.632 2.007 0.343 0.405 0.900 0.800 CB 1.532 11 residues pruned to eliminate duplicates Z: 11 18.869 2.006 0.504 0.903 1.000 0.700 CB 1.409 11 residues pruned to eliminate duplicates Z: 9 7.321 1.732 0.488 0.851 1.000 0.750 CB 0.743 Z: 7 5.305 1.685 0.629 0.341 0.833 0.667 CB 1.126 Z: 6 7.249 1.856 0.683 0.757 0.800 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 25 18.827 2.055 0.679 0.481 0.833 0.583 CB 1.362 25 residues pruned to eliminate duplicates Z: 14 21.189 1.896 0.848 0.884 1.000 0.769 CB 1.212 14 residues pruned to eliminate duplicates Z: 26 17.111 1.965 0.504 0.520 0.840 0.440 CB 1.351 14 residues pruned to eliminate duplicates Z: 21 28.572 2.010 0.608 0.882 1.000 0.750 CB 1.430 21 residues pruned to eliminate duplicates Z: 21 34.089 2.014 0.834 0.868 0.950 0.800 N 1.588 21 residues pruned to eliminate duplicates Z: 22 16.308 2.017 0.383 0.597 0.857 0.667 CB 1.357 24 residues pruned to eliminate duplicates Z: 13 16.877 1.863 0.609 0.868 0.917 0.750 CB 1.297 13 residues pruned to eliminate duplicates Z: 6 6.567 1.974 0.180 0.434 1.000 0.800 CB 1.351 6 residues pruned to eliminate duplicates Z: 20 20.329 2.047 0.350 0.811 0.947 0.737 CB 1.359 20 residues pruned to eliminate duplicates Z: 10 6.061 1.810 0.255 0.430 0.778 0.444 CB 1.230 10 residues pruned to eliminate duplicates Z: 9 5.254 1.786 0.480 0.786 0.875 0.875 CB 0.624 Z: 25 31.353 1.943 0.806 0.910 1.000 0.750 CB 1.294 26 residues pruned to eliminate duplicates Z: 8 9.923 1.874 0.526 0.848 1.000 0.857 CB 0.973 Z: 14 10.446 1.983 0.574 0.367 0.846 0.385 CB 1.266 14 residues pruned to eliminate duplicates 6 0.237 1.489 0.589 0.436 0.600 0.400 CB 0.080 ? Z: 8 4.086 1.494 0.507 0.311 0.857 0.286 CB 0.987 9 residues pruned to eliminate duplicates Z: 14 8.309 1.633 0.507 0.806 0.769 0.462 CB 0.932 13 residues pruned to eliminate duplicates Z: 19 10.226 1.956 0.227 0.326 0.833 0.611 CB 1.458 17 residues pruned to eliminate duplicates Z: 10 7.970 2.052 0.044 0.614 1.000 0.667 CB 1.112 Z: 7 4.092 1.900 0.085 0.449 0.833 0.667 CB 1.025 Z: 7 5.461 1.630 0.009 0.673 0.833 0.667 N 1.387 6 residues pruned to eliminate duplicates Z: 9 11.014 1.821 0.405 0.817 1.000 0.750 CB 1.156 8 residues pruned to eliminate duplicates Z: 8 9.110 1.709 0.614 0.652 0.857 0.714 CB 1.264 Z: 11 14.591 1.932 0.276 0.743 1.000 1.000 CB 1.506 11 residues pruned to eliminate duplicates Z: 11 6.951 1.588 0.780 0.798 0.800 0.600 CB 0.749 9 residues pruned to eliminate duplicates Z: 12 10.043 1.713 0.577 0.892 1.000 0.909 CB 0.805 Z: 13 11.864 1.797 0.535 0.819 1.000 0.750 CB 0.941 Z: 11 8.967 1.748 0.521 0.841 0.800 0.700 CB 0.994 Z: 9 9.295 1.739 0.568 0.795 0.875 0.625 CB 1.063 7 residues pruned to eliminate duplicates Z: 12 6.696 1.581 0.491 0.511 1.000 0.727 CB 0.847 Z: 8 4.923 1.897 0.418 0.309 0.571 0.571 CB 1.496 8 residues pruned to eliminate duplicates Z: 16 8.979 1.944 0.261 0.435 0.800 0.467 CB 1.264 10 residues pruned to eliminate duplicates Z: 7 6.394 1.978 0.173 0.768 0.833 0.833 CB 1.065 7 residues pruned to eliminate duplicates Z: 12 11.892 2.112 0.290 0.482 0.909 0.545 CB 1.474 12 residues pruned to eliminate duplicates Z: 22 18.291 2.055 0.571 0.461 0.857 0.429 CB 1.501 22 residues pruned to eliminate duplicates Z: 17 13.900 1.948 0.744 0.619 0.875 0.688 CB 1.045 17 residues pruned to eliminate duplicates Z: 7 3.224 1.697 0.742 0.238 0.667 0.667 CB 0.905 Z: 9 6.924 1.726 0.725 0.379 0.875 0.500 N 1.069 Z: 12 11.952 2.030 0.531 0.403 0.818 0.545 CB 1.570 12 residues pruned to eliminate duplicates Z: 11 8.660 1.804 0.287 0.856 1.000 0.800 CB 0.870 9 residues pruned to eliminate duplicates Z: 10 8.541 1.874 0.741 0.852 0.778 0.667 CB 0.830 10 residues pruned to eliminate duplicates Z: 29 30.714 1.987 0.909 0.705 0.821 0.714 CB 1.546 29 residues pruned to eliminate duplicates Z: 7 3.738 1.724 0.450 0.261 0.667 0.500 N 1.205 Z: 25 21.391 1.887 0.581 0.600 0.917 0.625 CB 1.452 25 residues pruned to eliminate duplicates Z: 8 5.959 1.617 0.145 0.557 1.000 0.429 CB 1.150 Z: 15 14.949 1.618 0.623 0.872 1.000 0.929 CB 1.109 13 residues pruned to eliminate duplicates Z: 9 6.649 1.747 0.716 0.779 0.875 0.625 CB 0.701 Z: 10 12.368 2.048 0.937 0.780 0.889 0.778 CB 0.914 10 residues pruned to eliminate duplicates Z: 24 35.213 2.020 0.855 0.942 0.957 0.696 CB 1.421 24 residues pruned to eliminate duplicates Z: 9 8.944 1.966 0.358 0.430 0.875 0.750 CA 1.456 9 residues pruned to eliminate duplicates Z: 8 6.620 1.924 0.256 0.481 0.714 0.286 CB 1.478 Z: 11 7.891 1.688 0.620 0.756 1.000 0.700 CB 0.726 11 residues pruned to eliminate duplicates Z: 8 8.056 1.847 0.145 0.872 1.000 0.571 CB 1.050 8 residues pruned to eliminate duplicates Z: 14 32.143 2.084 1.108 0.917 1.000 0.769 CB 1.432 14 residues pruned to eliminate duplicates Z: 7 6.093 1.862 0.514 0.830 1.000 0.833 CB 0.663 7 residues pruned to eliminate duplicates Z: 17 13.184 2.003 0.426 0.300 0.938 0.688 CB 1.539 18 residues pruned to eliminate duplicates Z: 20 27.801 1.988 0.683 0.874 1.000 0.842 CB 1.388 21 residues pruned to eliminate duplicates Z: 8 9.060 1.705 0.586 0.827 0.857 0.714 CB 1.113 8 residues pruned to eliminate duplicates Z: 27 24.778 2.006 0.725 0.670 0.923 0.615 CB 1.301 22 residues pruned to eliminate duplicates Z: 11 15.197 2.065 1.061 0.879 0.800 0.800 CB 1.023 11 residues pruned to eliminate duplicates Z: 7 5.132 1.573 0.101 0.586 1.000 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 15 6.729 1.944 0.409 0.435 0.786 0.429 CB 0.893 15 residues pruned to eliminate duplicates Z: 16 4.894 1.676 0.295 0.370 0.667 0.200 CB 1.004 Z: 15 12.177 2.020 0.483 0.477 0.786 0.571 CB 1.416 14 residues pruned to eliminate duplicates Z: 18 17.097 2.076 0.679 0.550 0.882 0.529 CB 1.284 18 residues pruned to eliminate duplicates Z: 6 2.806 1.685 0.384 0.790 0.400 0.400 CB 1.042 Z: 15 12.224 1.870 0.523 0.627 0.786 0.571 CB 1.296 15 residues pruned to eliminate duplicates Z: 10 8.933 2.061 0.324 0.357 0.889 0.444 N 1.432 10 residues pruned to eliminate duplicates Z: 6 7.875 1.732 0.342 0.834 1.000 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 11 21.530 1.930 0.651 0.874 1.000 0.900 CB 1.555 11 residues pruned to eliminate duplicates Z: 13 6.642 1.858 0.341 0.626 0.833 0.583 CB 0.820 13 residues pruned to eliminate duplicates Z: 7 7.021 1.597 0.279 0.697 1.000 0.500 CB 1.172 Z: 22 20.392 1.875 0.583 0.778 0.857 0.667 CB 1.369 22 residues pruned to eliminate duplicates Z: 8 4.765 1.449 0.507 0.517 0.857 0.714 N 0.946 Z: 9 4.834 1.399 0.346 0.534 0.875 0.625 N 1.003 9 residues pruned to eliminate duplicates Z: 11 7.457 1.767 0.380 0.469 0.900 0.600 CB 1.108 12 residues pruned to eliminate duplicates Z: 10 5.438 1.860 0.034 0.762 0.889 0.889 CB 0.840 Z: 12 12.749 1.871 0.687 0.817 0.727 0.273 CB 1.271 12 residues pruned to eliminate duplicates Z: 16 14.736 1.748 0.548 0.910 1.000 0.867 CB 0.997 15 residues pruned to eliminate duplicates Z: 12 8.691 1.980 0.128 0.557 1.000 0.545 CB 1.110 12 residues pruned to eliminate duplicates Z: 34 17.965 1.933 0.501 0.581 0.758 0.485 CB 1.316 38 residues pruned to eliminate duplicates Z: 11 9.497 1.543 0.827 0.738 0.900 0.600 CB 0.956 Z: 14 15.069 1.874 0.564 0.743 0.923 0.692 CB 1.243 14 residues pruned to eliminate duplicates Z: 19 15.825 2.053 0.537 0.574 0.778 0.667 CB 1.415 23 residues pruned to eliminate duplicates Z: 7 3.858 1.341 0.191 0.696 1.000 0.667 CB 0.825 Z: 9 6.449 1.708 0.315 0.605 0.875 0.500 CB 1.050 12 residues pruned to eliminate duplicates Z: 7 4.374 1.590 0.084 0.566 0.833 0.833 CB 1.167 Z: 6 6.941 1.580 0.305 0.823 1.000 0.600 CB 1.138 Z: 11 6.118 1.627 0.353 0.556 0.800 0.400 CB 1.040 11 residues pruned to eliminate duplicates Z: 38 20.856 2.000 0.572 0.437 0.865 0.568 CB 1.345 38 residues pruned to eliminate duplicates Z: 7 2.760 1.343 0.323 0.469 0.667 0.667 N 0.982 Z: 15 12.913 1.842 0.527 0.467 0.929 0.714 CB 1.366 15 residues pruned to eliminate duplicates Z: 10 5.958 1.817 0.511 0.486 0.778 0.667 CB 0.943 Z: 7 6.421 1.596 0.855 0.816 0.833 0.500 CB 0.807 7 residues pruned to eliminate duplicates Z: 9 7.634 1.677 0.369 0.391 1.000 0.625 CB 1.318 Z: 6 7.556 1.652 0.218 0.723 1.000 1.000 CB 1.373 Z: 16 10.774 1.835 0.786 0.442 0.800 0.333 CB 1.127 16 residues pruned to eliminate duplicates Z: 7 7.565 1.554 0.753 0.607 0.833 0.333 N 1.229 7 residues pruned to eliminate duplicates Z: 7 9.858 1.962 0.230 0.890 1.000 1.000 CB 1.199 7 residues pruned to eliminate duplicates Z: 14 13.807 1.635 0.570 0.896 1.000 0.769 CB 1.069 13 residues pruned to eliminate duplicates Z: 11 3.732 1.548 0.447 0.426 0.800 0.300 CB 0.711 11 residues pruned to eliminate duplicates 7 1.391 1.644 0.319 0.509 0.833 0.500 CB 0.311 ? Z: 11 20.638 1.943 0.853 0.900 1.000 0.900 CB 1.295 11 residues pruned to eliminate duplicates Z: 25 11.559 1.911 0.607 0.407 0.792 0.458 CB 1.070 25 residues pruned to eliminate duplicates Z: 8 6.330 1.916 0.007 0.499 0.857 0.429 CB 1.448 Z: 14 10.042 1.680 0.516 0.479 0.846 0.538 CB 1.319 14 residues pruned to eliminate duplicates Z: 20 7.731 1.846 0.337 0.337 0.789 0.474 CB 1.087 13 residues pruned to eliminate duplicates Z: 7 6.482 2.078 0.164 0.479 1.000 0.833 CB 1.117 7 residues pruned to eliminate duplicates Z: 10 7.567 1.798 0.526 0.512 1.000 0.667 CB 0.909 10 residues pruned to eliminate duplicates Z: 9 3.543 1.754 0.094 0.308 0.875 0.625 CB 0.924 Z: 8 6.433 1.651 0.388 0.678 0.857 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 7 4.597 1.838 0.051 0.509 0.833 0.333 N 1.156 Z: 10 15.560 2.072 1.061 0.328 0.889 0.667 CB 1.651 10 residues pruned to eliminate duplicates Z: 10 8.245 2.049 0.474 0.476 0.667 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 10 16.276 2.030 0.756 0.818 0.889 0.556 CB 1.299 10 residues pruned to eliminate duplicates Z: 23 27.964 1.908 0.693 0.804 0.955 0.682 CB 1.483 23 residues pruned to eliminate duplicates Z: 6 2.628 1.676 0.178 0.382 0.600 0.400 N 1.125 Z: 15 17.205 1.708 1.287 0.834 0.929 0.643 CB 0.951 15 residues pruned to eliminate duplicates Z: 6 4.756 1.738 0.002 0.647 0.800 0.800 N 1.331 6 residues pruned to eliminate duplicates Z: 8 6.476 1.602 0.685 0.889 1.000 0.857 CB 0.653 8 residues pruned to eliminate duplicates Z: 8 5.128 1.760 0.381 0.387 0.714 0.286 N 1.259 Z: 20 8.087 1.917 0.279 0.406 0.789 0.526 CB 1.058 20 residues pruned to eliminate duplicates Z: 11 9.575 1.390 0.659 0.752 1.000 0.800 CB 1.049 Z: 24 25.260 2.095 0.678 0.608 0.913 0.609 CB 1.481 21 residues pruned to eliminate duplicates Z: 9 5.457 1.546 0.584 0.663 0.625 0.500 N 1.084 9 residues pruned to eliminate duplicates Z: 13 7.184 1.667 0.453 0.394 0.917 0.583 CB 1.045 13 residues pruned to eliminate duplicates Z: 20 11.801 1.956 0.815 0.490 0.789 0.421 CB 0.975 37 residues pruned to eliminate duplicates Z: 8 2.081 1.459 -0.034 0.260 0.714 0.286 N 1.029 Z: 13 13.382 1.810 0.399 0.865 0.917 0.583 CB 1.219 13 residues pruned to eliminate duplicates Z: 8 13.703 2.031 0.911 0.777 0.857 0.857 CB 1.218 8 residues pruned to eliminate duplicates Z: 6 3.862 1.427 0.923 0.298 0.600 0.400 O 1.314 Z: 6 7.049 1.748 0.725 0.764 1.000 1.000 CB 0.827 Z: 12 6.883 1.734 0.211 0.502 0.909 0.545 CB 1.084 12 residues pruned to eliminate duplicates Z: 6 4.671 1.510 0.753 0.398 0.800 0.400 CB 1.098 Z: 23 23.455 1.972 0.604 0.744 1.000 0.727 CB 1.271 23 residues pruned to eliminate duplicates Z: 14 9.407 1.775 0.281 0.844 0.923 0.846 CB 0.925 14 residues pruned to eliminate duplicates Z: 6 5.923 1.770 0.361 0.590 1.000 0.600 CB 1.008 Z: 7 2.217 1.524 0.225 0.306 0.833 0.667 CB 0.722 Z: 11 2.043 1.438 0.459 0.211 0.700 0.400 CB 0.618 Z: 11 13.816 2.016 0.360 0.902 0.900 0.900 CB 1.263 11 residues pruned to eliminate duplicates Z: 14 12.751 1.887 0.635 0.558 1.000 0.615 CB 1.084 16 residues pruned to eliminate duplicates Z: 6 2.693 1.601 0.582 0.755 0.600 0.600 CB 0.631 Z: 31 24.194 1.849 0.785 0.608 0.900 0.500 CB 1.342 31 residues pruned to eliminate duplicates Z: 8 10.662 1.805 0.681 0.605 0.857 0.571 CB 1.403 8 residues pruned to eliminate duplicates Z: 28 12.560 1.735 0.578 0.454 0.852 0.556 CB 1.086 20 residues pruned to eliminate duplicates Z: 20 13.146 1.927 0.440 0.364 1.000 0.526 CB 1.257 17 residues pruned to eliminate duplicates Z: 7 6.118 1.924 0.164 0.599 1.000 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 13 7.908 1.774 0.254 0.694 0.917 0.917 CB 0.938 12 residues pruned to eliminate duplicates Z: 20 11.742 1.893 0.401 0.571 0.895 0.684 CB 1.060 30 residues pruned to eliminate duplicates Z: 6 2.239 1.885 -0.407 0.569 1.000 0.400 CB 0.838 Z: 10 4.212 1.615 0.190 0.473 0.778 0.556 CB 0.965 Z: 7 5.116 1.442 0.293 0.604 0.833 0.500 CA 1.217 Z: 10 3.323 1.891 0.255 0.315 0.556 0.333 CB 1.031 10 residues pruned to eliminate duplicates Z: 9 9.556 1.531 0.483 0.847 1.000 0.625 CB 1.104 7 residues pruned to eliminate duplicates 7 1.774 1.593 -0.136 0.467 0.667 0.333 CB 0.817 ? Z: 6 4.586 1.513 0.553 0.827 0.800 0.600 CB 0.822 Z: 10 5.684 1.967 0.287 0.654 1.000 0.667 CB 0.649 Z: 7 3.615 1.346 0.203 0.691 0.833 0.667 N 0.919 Z: 6 3.375 1.618 -0.087 0.738 0.800 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 9 2.760 1.364 0.252 0.396 0.750 0.375 N 0.850 9 residues pruned to eliminate duplicates Z: 13 7.317 1.624 0.854 0.487 0.833 0.333 CB 0.853 13 residues pruned to eliminate duplicates Z: 11 5.321 1.459 0.448 0.470 0.800 0.600 CB 1.027 12 residues pruned to eliminate duplicates Z: 6 5.291 1.566 0.170 0.830 1.000 0.800 CB 0.971 Z: 15 17.531 1.750 1.016 0.784 1.000 0.714 CB 1.034 16 residues pruned to eliminate duplicates Z: 8 3.530 1.395 0.178 0.396 0.857 0.429 C 1.058 Z: 6 2.745 1.367 0.116 0.680 1.000 0.800 O 0.682 Z: 7 5.647 1.611 0.441 0.506 0.833 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 18 9.909 1.930 0.355 0.369 0.824 0.471 CB 1.284 18 residues pruned to eliminate duplicates Z: 9 2.005 1.394 0.403 0.330 0.750 0.750 CB 0.582 Z: 16 17.377 1.663 1.223 0.920 1.000 0.667 CB 0.855 16 residues pruned to eliminate duplicates Z: 8 7.937 1.883 0.028 0.748 1.000 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 14 3.886 1.529 0.330 0.308 0.769 0.385 CB 0.853 12 residues pruned to eliminate duplicates Z: 6 6.403 1.910 0.833 0.852 1.000 0.800 CB 0.605 Z: 6 3.032 1.346 0.287 0.467 0.800 0.800 C 1.011 6 residues pruned to eliminate duplicates Z: 10 3.919 1.420 -0.152 0.547 0.778 0.333 CB 1.331 Z: 7 5.987 1.607 0.145 0.825 1.000 0.833 O 1.002 7 residues pruned to eliminate duplicates Z: 13 7.963 1.893 0.691 0.346 0.750 0.167 CB 1.132 13 residues pruned to eliminate duplicates Z: 8 5.009 1.645 0.493 0.502 1.000 0.714 CB 0.769 Z: 10 3.541 1.588 0.176 0.390 0.778 0.444 N 0.913 8 residues pruned to eliminate duplicates Z: 7 3.611 1.476 0.253 0.643 0.667 0.667 CB 1.046 Z: 7 3.620 1.802 0.176 0.632 0.833 0.500 CB 0.740 7 residues pruned to eliminate duplicates Z: 8 4.474 1.533 0.002 0.551 1.000 0.857 CB 1.047 8 residues pruned to eliminate duplicates Z: 7 8.009 1.820 0.589 0.642 0.833 0.667 CB 1.187 7 residues pruned to eliminate duplicates Z: 7 3.150 1.542 0.136 0.515 0.667 0.500 CB 1.085 Z: 25 16.014 1.975 0.393 0.580 0.833 0.625 CB 1.320 20 residues pruned to eliminate duplicates Z: 7 6.488 1.827 0.362 0.774 0.833 0.167 CB 1.003 7 residues pruned to eliminate duplicates Z: 7 6.365 1.696 0.678 0.781 1.000 0.333 CB 0.713 7 residues pruned to eliminate duplicates Z: 6 2.809 1.516 0.536 0.378 0.600 0.400 CB 1.024 Z: 6 2.706 1.664 0.182 0.469 0.800 0.400 N 0.794 Z: 7 4.772 1.365 0.782 0.240 1.000 0.167 N 1.083 8 1.763 1.265 0.271 0.328 0.571 0.286 N 0.876 ? Z: 7 3.527 1.324 -0.017 0.832 1.000 0.500 CB 0.830 7 residues pruned to eliminate duplicates Z: 14 6.691 1.902 0.127 0.340 0.769 0.462 CB 1.340 16 residues pruned to eliminate duplicates Z: 7 2.624 1.692 0.789 0.781 0.667 0.667 CB 0.414 6 1.071 1.352 0.234 0.130 0.600 0.400 CB 0.759 ? Z: 7 10.213 1.576 0.762 0.800 1.000 0.667 N 1.155 7 residues pruned to eliminate duplicates Z: 12 6.790 1.658 0.534 0.548 0.636 0.545 CB 1.207 12 residues pruned to eliminate duplicates Z: 7 3.421 1.337 0.252 0.637 0.833 0.500 CB 0.881 7 residues pruned to eliminate duplicates Z: 8 4.775 1.708 0.308 0.269 0.857 0.429 N 1.226 7 residues pruned to eliminate duplicates Z: 9 5.865 1.824 0.279 0.330 1.000 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 4.200 1.427 0.163 0.439 0.750 0.500 N 1.271 9 residues pruned to eliminate duplicates Z: 7 4.392 1.531 0.204 0.491 1.000 0.833 CB 0.982 Z: 6 8.606 1.535 0.939 0.740 0.800 0.800 N 1.303 7 residues pruned to eliminate duplicates Z: 9 7.472 1.589 0.446 0.831 0.875 0.625 CB 0.987 9 residues pruned to eliminate duplicates Z: 15 13.232 2.020 0.282 0.460 0.929 0.714 CB 1.532 15 residues pruned to eliminate duplicates Z: 12 6.021 1.662 0.329 0.863 1.000 0.636 CB 0.603 12 residues pruned to eliminate duplicates Z: 8 4.205 1.662 -0.100 0.527 0.857 0.571 CB 1.207 6 1.922 1.438 0.566 0.263 0.600 0.400 N 0.833 ? Z: 6 3.045 1.744 0.660 0.805 1.000 0.600 CB 0.361 Z: 7 2.888 1.623 0.275 0.318 0.667 0.333 CB 1.045 7 residues pruned to eliminate duplicates Z: 6 2.167 1.432 -0.239 0.576 1.000 0.800 CB 0.827 Z: 7 3.166 1.719 0.188 0.245 0.667 0.333 CB 1.274 Z: 7 4.938 1.797 1.062 0.700 1.000 1.000 CB 0.453 Z: 13 10.709 1.554 0.813 0.543 1.000 0.583 N 1.052 9 residues pruned to eliminate duplicates Z: 10 6.450 1.656 0.643 0.402 0.667 0.444 CB 1.315 Z: 7 5.996 1.500 0.109 0.887 1.000 0.833 CB 1.061 Z: 6 5.045 1.613 0.048 0.590 1.000 0.800 CB 1.224 6 1.685 1.635 -0.155 0.290 0.800 0.400 CB 0.863 ? Z: 8 9.021 1.891 0.757 0.370 0.857 0.429 CA 1.377 8 residues pruned to eliminate duplicates Z: 6 3.171 1.679 0.469 0.298 0.600 0.600 CA 1.201 Z: 7 5.610 1.558 0.811 0.540 0.833 0.667 CB 0.937 9 1.621 1.304 -0.151 0.227 0.875 0.625 CB 0.814 ? Z: 22 23.092 1.949 0.663 0.796 0.905 0.667 CB 1.325 22 residues pruned to eliminate duplicates Z: 27 12.328 1.912 0.193 0.522 0.769 0.500 CB 1.348 27 residues pruned to eliminate duplicates Z: 16 19.554 2.027 0.567 0.671 0.933 0.667 CB 1.455 16 residues pruned to eliminate duplicates Z: 11 8.714 1.779 0.240 0.840 1.000 0.600 CB 0.932 12 residues pruned to eliminate duplicates Z: 15 11.415 1.804 0.500 0.316 0.929 0.429 CB 1.488 15 residues pruned to eliminate duplicates Z: 32 17.027 1.821 0.701 0.593 0.742 0.484 CB 1.217 32 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 29.373 2.071 0.409 0.895 1.000 0.870 CB 1.505 24 residues pruned to eliminate duplicates Z: 18 15.438 1.873 0.457 0.605 0.882 0.529 N 1.407 18 residues pruned to eliminate duplicates Z: 23 25.635 2.033 0.554 0.709 0.909 0.727 CB 1.574 23 residues pruned to eliminate duplicates Z: 25 12.223 1.833 0.515 0.467 0.833 0.708 CB 1.114 27 residues pruned to eliminate duplicates Z: 26 29.503 1.947 0.613 0.840 0.960 0.640 CB 1.461 26 residues pruned to eliminate duplicates Z: 18 14.229 1.861 0.423 0.605 0.941 0.647 CB 1.253 18 residues pruned to eliminate duplicates Z: 13 20.747 1.997 0.528 0.808 0.917 0.833 CB 1.637 13 residues pruned to eliminate duplicates Z: 48 26.540 2.014 0.502 0.572 0.872 0.574 CB 1.369 48 residues pruned to eliminate duplicates Z: 21 34.686 2.073 0.715 0.890 0.950 0.900 CB 1.652 21 residues pruned to eliminate duplicates Z: 13 19.534 2.062 0.481 0.831 1.000 0.833 CB 1.388 13 residues pruned to eliminate duplicates Z: 33 30.626 2.000 0.733 0.606 0.906 0.688 CB 1.558 33 residues pruned to eliminate duplicates Z: 42 28.064 1.971 0.728 0.590 0.878 0.537 CB 1.344 42 residues pruned to eliminate duplicates Z: 45 26.407 1.973 0.650 0.552 0.841 0.659 CB 1.382 45 residues pruned to eliminate duplicates Z: 27 30.769 2.057 0.726 0.705 0.923 0.692 CB 1.527 27 residues pruned to eliminate duplicates Z: 31 23.292 1.932 0.664 0.626 0.833 0.733 CB 1.409 31 residues pruned to eliminate duplicates Z: 26 30.160 2.025 0.801 0.736 0.880 0.720 CB 1.520 26 residues pruned to eliminate duplicates Z: 32 27.352 1.947 0.664 0.628 0.903 0.516 CB 1.488 32 residues pruned to eliminate duplicates Z: 24 32.109 2.111 0.709 0.812 0.913 0.739 CB 1.549 24 residues pruned to eliminate duplicates Z: 35 25.624 1.969 0.645 0.611 0.882 0.588 CB 1.383 35 residues pruned to eliminate duplicates Z: 32 21.051 1.881 0.675 0.547 0.871 0.548 CB 1.316 32 residues pruned to eliminate duplicates Z: 24 30.763 2.014 0.850 0.901 0.913 0.522 CB 1.346 24 residues pruned to eliminate duplicates Z: 6 6.505 1.800 0.378 0.586 0.800 0.800 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 5.551 1.558 0.339 0.449 1.000 0.800 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 3.931 1.537 0.683 0.209 1.000 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 10 9.934 1.791 0.646 0.535 1.000 0.889 CB 1.086 11 residues pruned to eliminate duplicates Z: 11 17.006 1.989 0.393 0.872 1.000 0.700 CB 1.415 11 residues pruned to eliminate duplicates Z: 11 17.605 1.963 0.780 0.853 0.900 0.500 CB 1.308 11 residues pruned to eliminate duplicates Z: 9 4.418 1.620 0.096 0.605 0.750 0.375 N 1.061 9 residues pruned to eliminate duplicates Z: 14 10.021 1.837 0.609 0.691 0.846 0.692 CB 0.933 14 residues pruned to eliminate duplicates Z: 14 13.712 1.862 0.502 0.711 0.846 0.538 CB 1.327 14 residues pruned to eliminate duplicates Z: 12 15.748 1.896 0.693 0.818 0.909 0.727 CB 1.234 12 residues pruned to eliminate duplicates Z: 11 13.304 2.015 0.562 0.807 0.900 0.800 CB 1.137 11 residues pruned to eliminate duplicates Z: 13 11.561 1.922 0.395 0.742 0.833 0.333 CB 1.202 13 residues pruned to eliminate duplicates Z: 15 12.091 1.797 0.652 0.689 0.786 0.429 CB 1.166 15 residues pruned to eliminate duplicates Z: 38 19.685 1.917 0.642 0.585 0.784 0.459 CB 1.209 34 residues pruned to eliminate duplicates Z: 15 15.290 1.810 0.949 0.751 0.714 0.571 CB 1.296 16 residues pruned to eliminate duplicates Z: 14 13.550 1.814 0.926 0.800 0.769 0.462 CB 1.075 14 residues pruned to eliminate duplicates Z: 24 17.287 1.987 0.487 0.583 0.826 0.478 CB 1.363 26 residues pruned to eliminate duplicates Z: 6 3.627 1.715 0.673 0.269 0.600 0.200 CA 1.225 Z: 9 9.401 1.898 0.368 0.594 1.000 0.750 CB 1.170 9 residues pruned to eliminate duplicates Z: 13 11.161 2.057 0.943 0.451 0.750 0.333 CB 1.130 13 residues pruned to eliminate duplicates Z: 14 9.635 1.984 0.725 0.511 0.692 0.462 CB 1.115 14 residues pruned to eliminate duplicates Z: 26 17.156 1.978 0.560 0.549 0.800 0.560 CB 1.325 26 residues pruned to eliminate duplicates Z: 23 15.712 1.938 0.485 0.574 0.864 0.545 CB 1.254 23 residues pruned to eliminate duplicates Z: 25 17.200 1.852 0.550 0.484 0.875 0.500 CB 1.422 36 residues pruned to eliminate duplicates Z: 6 2.429 1.388 0.284 0.466 1.000 1.000 CA 0.631 Z: 7 4.674 1.410 0.349 0.524 1.000 0.667 CB 0.979 7 residues pruned to eliminate duplicates Z: 10 4.864 1.536 0.175 0.379 0.889 0.444 O 1.150 11 residues pruned to eliminate duplicates Z: 7 3.084 1.216 0.516 0.460 1.000 0.500 CB 0.711 Z: 15 14.317 1.810 0.645 0.868 1.000 0.857 CB 0.940 16 residues pruned to eliminate duplicates Z: 17 12.465 1.715 0.682 0.773 1.000 0.750 CB 0.849 17 residues pruned to eliminate duplicates Z: 9 7.898 1.640 0.772 0.701 1.000 0.500 CB 0.800 9 residues pruned to eliminate duplicates Z: 16 14.373 1.781 0.722 0.830 0.933 0.867 CB 0.975 16 residues pruned to eliminate duplicates Z: 14 9.263 1.688 0.457 0.731 0.846 0.692 CB 1.003 14 residues pruned to eliminate duplicates Z: 16 12.833 1.712 0.604 0.855 0.933 0.867 CB 0.954 16 residues pruned to eliminate duplicates Z: 17 13.290 1.705 0.545 0.793 0.938 0.688 CB 1.041 17 residues pruned to eliminate duplicates Z: 21 12.096 1.622 0.627 0.614 0.850 0.550 CB 1.082 21 residues pruned to eliminate duplicates Z: 19 13.853 1.674 0.836 0.741 0.944 0.556 CB 0.906 19 residues pruned to eliminate duplicates Z: 16 14.761 1.760 0.785 0.868 0.933 0.667 CB 0.950 16 residues pruned to eliminate duplicates Z: 12 9.767 1.639 0.739 0.711 0.818 0.636 CB 1.043 12 residues pruned to eliminate duplicates Z: 18 14.087 1.574 0.822 0.789 0.941 0.529 CB 0.982 18 residues pruned to eliminate duplicates Z: 7 5.165 1.623 0.777 0.383 0.667 0.333 N 1.243 7 residues pruned to eliminate duplicates Z: 10 3.540 1.434 0.348 0.380 0.778 0.333 N 0.892 Z: 6 8.824 1.683 0.331 0.679 1.000 0.400 O 1.494 6 residues pruned to eliminate duplicates Z: 6 11.606 1.663 0.797 0.658 1.000 0.800 N 1.500 6 residues pruned to eliminate duplicates Z: 6 11.394 1.655 0.785 0.699 1.000 0.400 CA 1.438 6 residues pruned to eliminate duplicates Z: 6 9.115 1.741 0.765 0.594 0.800 0.600 CB 1.517 6 residues pruned to eliminate duplicates Z: 9 7.609 1.727 0.707 0.318 0.875 0.250 CB 1.275 11 residues pruned to eliminate duplicates Z: 8 5.096 1.495 0.653 0.638 0.857 0.286 CB 0.800 8 residues pruned to eliminate duplicates Z: 6 4.602 1.468 0.622 0.507 0.800 0.600 N 1.073 5 residues pruned to eliminate duplicates Z: 7 7.762 1.660 0.279 0.814 1.000 0.833 CB 1.135 7 residues pruned to eliminate duplicates Z: 7 6.113 1.545 0.287 0.808 1.000 0.833 CB 0.960 7 residues pruned to eliminate duplicates Z: 8 5.109 1.557 0.204 0.573 0.857 0.714 CB 1.120 8 residues pruned to eliminate duplicates Z: 26 11.246 1.762 0.603 0.504 0.840 0.480 CB 0.944 15 residues pruned to eliminate duplicates Z: 9 4.936 1.499 0.721 0.567 0.750 0.500 CB 0.846 9 residues pruned to eliminate duplicates Z: 17 8.892 1.785 0.590 0.438 0.812 0.688 CB 1.028 17 residues pruned to eliminate duplicates Z: 13 5.830 1.823 0.384 0.414 0.917 0.667 CB 0.796 13 residues pruned to eliminate duplicates Z: 13 5.751 1.920 0.481 0.422 0.833 0.583 CB 0.760 13 residues pruned to eliminate duplicates Z: 17 4.945 1.871 0.375 0.367 0.812 0.312 CB 0.682 17 residues pruned to eliminate duplicates Z: 9 4.715 1.934 0.222 0.290 0.750 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 16 7.789 1.807 0.591 0.432 0.867 0.600 CB 0.866 16 residues pruned to eliminate duplicates Z: 16 7.673 1.938 0.303 0.374 0.800 0.400 CB 1.122 16 residues pruned to eliminate duplicates Z: 13 8.817 2.015 0.656 0.444 0.750 0.583 CB 1.078 13 residues pruned to eliminate duplicates Z: 19 9.076 1.932 0.538 0.424 0.833 0.500 CB 0.935 19 residues pruned to eliminate duplicates Z: 18 8.361 1.795 0.507 0.474 0.941 0.588 CB 0.818 18 residues pruned to eliminate duplicates Z: 16 11.911 1.985 0.355 0.535 1.000 0.600 CB 1.104 16 residues pruned to eliminate duplicates Z: 14 14.857 2.043 0.488 0.567 0.923 0.615 CB 1.375 14 residues pruned to eliminate duplicates Z: 14 9.028 1.941 0.293 0.445 0.923 0.615 CB 1.143 14 residues pruned to eliminate duplicates Z: 15 12.112 2.042 0.422 0.490 0.857 0.571 CB 1.313 15 residues pruned to eliminate duplicates Z: 15 13.180 2.059 0.505 0.554 0.857 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 10 4.547 1.398 0.439 0.397 0.889 0.667 N 0.945 10 residues pruned to eliminate duplicates Z: 8 6.606 1.450 0.643 0.492 1.000 0.429 N 1.057 7 residues pruned to eliminate duplicates Z: 10 12.117 1.503 0.937 0.687 1.000 0.667 CB 1.169 11 residues pruned to eliminate duplicates Z: 10 10.203 1.493 0.611 0.709 1.000 0.778 CB 1.169 10 residues pruned to eliminate duplicates Z: 6 2.309 1.246 0.176 0.458 0.800 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 10 2.462 1.485 0.042 0.439 0.667 0.333 CB 0.848 10 residues pruned to eliminate duplicates Z: 15 7.558 1.592 0.380 0.481 0.857 0.500 O 1.093 Z: 8 7.035 1.626 0.411 0.640 1.000 0.857 O 1.017 11 residues pruned to eliminate duplicates Z: 6 3.997 1.582 0.159 0.639 0.800 0.400 CB 1.071 6 residues pruned to eliminate duplicates Z: 12 9.850 1.653 0.404 0.615 1.000 0.727 O 1.147 12 residues pruned to eliminate duplicates Z: 12 8.307 1.697 0.202 0.645 0.909 0.545 CB 1.180 12 residues pruned to eliminate duplicates Z: 15 8.171 1.602 0.357 0.513 0.857 0.571 O 1.157 14 residues pruned to eliminate duplicates Z: 12 9.103 1.643 0.283 0.623 1.000 0.545 O 1.160 12 residues pruned to eliminate duplicates Z: 11 7.232 1.622 0.385 0.665 0.800 0.600 O 1.092 11 residues pruned to eliminate duplicates Z: 6 5.597 1.636 0.487 0.539 1.000 0.800 CB 0.990 6 residues pruned to eliminate duplicates Z: 7 4.583 1.723 0.264 0.572 0.833 0.333 CB 0.961 7 residues pruned to eliminate duplicates Z: 13 8.961 1.864 0.570 0.638 0.917 0.417 CB 0.848 14 residues pruned to eliminate duplicates Z: 12 10.495 1.794 0.409 0.905 1.000 0.818 CB 0.891 10 residues pruned to eliminate duplicates Z: 10 13.561 1.854 0.576 0.918 1.000 0.889 CB 1.090 12 residues pruned to eliminate duplicates Z: 11 11.826 1.736 0.637 0.875 1.000 0.600 CB 0.957 10 residues pruned to eliminate duplicates Z: 13 8.660 1.711 0.576 0.821 1.000 0.833 CB 0.702 13 residues pruned to eliminate duplicates Z: 10 7.516 1.839 0.595 0.503 0.778 0.444 CB 1.095 7 residues pruned to eliminate duplicates Z: 11 12.051 1.863 0.715 0.839 1.000 0.800 CB 0.891 14 residues pruned to eliminate duplicates Z: 10 8.801 1.882 0.681 0.704 0.889 0.556 CB 0.866 10 residues pruned to eliminate duplicates Z: 10 7.124 1.878 0.835 0.543 0.778 0.333 CB 0.849 7 residues pruned to eliminate duplicates Z: 13 11.534 1.936 0.769 0.608 1.000 0.583 CB 0.878 13 residues pruned to eliminate duplicates Z: 8 10.118 1.995 0.425 0.541 0.857 0.429 N 1.507 8 residues pruned to eliminate duplicates Z: 6 10.245 2.432 0.405 0.412 0.800 0.200 CB 1.838 6 residues pruned to eliminate duplicates Z: 7 4.330 2.152 0.022 0.414 0.500 0.333 N 1.759 7 residues pruned to eliminate duplicates Z: 14 8.012 1.865 0.490 0.309 0.692 0.231 CB 1.428 8 residues pruned to eliminate duplicates Z: 9 8.498 2.176 0.611 0.349 0.750 0.125 CB 1.346 9 residues pruned to eliminate duplicates Z: 13 10.404 1.908 0.519 0.467 0.750 0.500 CB 1.429 13 residues pruned to eliminate duplicates Z: 6 2.829 1.243 0.998 0.439 0.800 0.800 N 0.678 6 residues pruned to eliminate duplicates Z: 10 4.939 1.517 0.729 0.348 0.778 0.556 CB 0.951 8 residues pruned to eliminate duplicates Z: 6 2.903 1.632 -0.012 0.342 0.800 0.600 N 1.196 6 residues pruned to eliminate duplicates Z: 8 4.205 1.859 0.208 0.415 0.714 0.429 N 1.083 8 residues pruned to eliminate duplicates Z: 17 13.419 2.036 0.474 0.324 0.938 0.312 CB 1.448 17 residues pruned to eliminate duplicates Z: 7 5.619 1.975 0.259 0.481 0.833 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 19 13.020 1.965 0.523 0.302 0.833 0.556 CB 1.533 19 residues pruned to eliminate duplicates Z: 16 12.813 2.034 0.469 0.359 0.867 0.667 CB 1.487 18 residues pruned to eliminate duplicates Z: 7 6.099 1.839 0.558 0.405 0.667 0.333 N 1.440 7 residues pruned to eliminate duplicates Z: 18 15.317 2.023 0.574 0.336 0.882 0.412 CB 1.582 18 residues pruned to eliminate duplicates Z: 17 13.475 2.072 0.445 0.393 0.812 0.688 CB 1.550 17 residues pruned to eliminate duplicates Z: 16 15.946 2.132 0.499 0.388 0.867 0.733 CB 1.673 16 residues pruned to eliminate duplicates Z: 16 12.571 2.014 0.450 0.310 0.933 0.533 CB 1.469 16 residues pruned to eliminate duplicates Z: 20 14.282 1.986 0.362 0.429 0.947 0.684 CB 1.377 20 residues pruned to eliminate duplicates Z: 8 7.770 1.991 0.709 0.463 0.571 0.571 N 1.569 8 residues pruned to eliminate duplicates Z: 20 10.100 1.991 0.397 0.284 0.684 0.474 CB 1.552 19 residues pruned to eliminate duplicates Z: 6 4.089 1.668 0.580 0.432 1.000 0.600 CB 0.745 5 residues pruned to eliminate duplicates Z: 11 10.344 1.977 0.271 0.701 0.800 0.700 CB 1.355 11 residues pruned to eliminate duplicates Z: 16 15.814 1.950 0.473 0.479 0.933 0.667 N 1.555 16 residues pruned to eliminate duplicates Z: 23 22.793 2.019 0.371 0.587 1.000 0.636 CB 1.615 25 residues pruned to eliminate duplicates Z: 22 28.375 2.004 0.483 0.866 1.000 0.762 CB 1.526 22 residues pruned to eliminate duplicates Z: 19 14.618 1.956 0.566 0.585 0.889 0.556 CB 1.167 19 residues pruned to eliminate duplicates Z: 26 22.899 2.033 0.486 0.673 0.880 0.760 CB 1.469 26 residues pruned to eliminate duplicates Z: 20 21.024 1.981 0.757 0.618 0.842 0.684 CB 1.473 20 residues pruned to eliminate duplicates Z: 26 27.455 2.072 0.549 0.711 0.960 0.680 CB 1.472 26 residues pruned to eliminate duplicates Z: 26 25.612 2.037 0.509 0.698 0.920 0.760 CB 1.512 26 residues pruned to eliminate duplicates Z: 23 25.640 2.055 0.471 0.763 0.909 0.682 CB 1.575 23 residues pruned to eliminate duplicates Z: 23 28.290 2.143 0.565 0.789 0.864 0.727 CB 1.616 23 residues pruned to eliminate duplicates Z: 27 27.774 2.047 0.560 0.702 0.923 0.692 CB 1.538 27 residues pruned to eliminate duplicates Z: 27 25.016 2.054 0.504 0.663 0.885 0.769 CB 1.544 27 residues pruned to eliminate duplicates Z: 27 27.220 2.011 0.529 0.711 0.885 0.769 CB 1.621 27 residues pruned to eliminate duplicates Z: 24 27.536 2.130 0.429 0.753 0.913 0.739 CB 1.648 24 residues pruned to eliminate duplicates Z: 25 29.549 2.088 0.546 0.757 0.917 0.667 CB 1.622 25 residues pruned to eliminate duplicates Z: 25 28.059 2.076 0.506 0.747 0.875 0.667 CB 1.679 25 residues pruned to eliminate duplicates Z: 27 25.718 2.033 0.545 0.657 0.923 0.577 CB 1.504 27 residues pruned to eliminate duplicates Z: 17 20.910 1.962 0.859 0.711 0.812 0.500 N 1.456 17 residues pruned to eliminate duplicates Z: 12 7.474 1.688 0.476 0.671 0.818 0.636 CB 0.944 10 residues pruned to eliminate duplicates Z: 8 6.575 1.928 0.358 0.659 0.714 0.571 CB 1.146 10 residues pruned to eliminate duplicates Z: 8 8.793 1.808 0.523 0.855 1.000 0.857 CB 0.891 7 residues pruned to eliminate duplicates Z: 7 5.585 1.765 0.482 0.654 1.000 0.667 CB 0.755 7 residues pruned to eliminate duplicates Z: 27 19.491 1.961 0.604 0.547 0.923 0.692 CB 1.258 27 residues pruned to eliminate duplicates Z: 12 5.724 1.734 0.446 0.363 0.727 0.455 N 1.096 12 residues pruned to eliminate duplicates Z: 16 9.953 1.678 0.571 0.535 0.867 0.400 CB 1.087 16 residues pruned to eliminate duplicates Z: 29 14.678 1.952 0.454 0.479 0.821 0.429 CB 1.215 29 residues pruned to eliminate duplicates Z: 26 16.228 1.982 0.568 0.488 0.880 0.560 CB 1.202 26 residues pruned to eliminate duplicates Z: 27 23.152 2.020 0.856 0.492 0.885 0.577 CB 1.381 27 residues pruned to eliminate duplicates Z: 37 25.614 2.071 0.900 0.474 0.889 0.444 CB 1.253 37 residues pruned to eliminate duplicates Z: 10 10.650 1.812 0.895 0.580 0.778 0.556 CB 1.231 10 residues pruned to eliminate duplicates Z: 18 17.390 1.949 0.636 0.539 0.941 0.647 CB 1.352 18 residues pruned to eliminate duplicates Z: 39 22.833 1.994 0.766 0.462 0.816 0.421 CB 1.340 39 residues pruned to eliminate duplicates Z: 30 18.355 1.980 0.555 0.473 0.862 0.586 CB 1.320 30 residues pruned to eliminate duplicates Z: 33 25.685 2.015 0.805 0.542 0.875 0.719 CB 1.369 34 residues pruned to eliminate duplicates Z: 6 10.098 1.669 1.451 0.435 1.000 0.600 N 1.180 6 residues pruned to eliminate duplicates Z: 23 20.238 2.034 0.691 0.507 0.909 0.591 CB 1.371 23 residues pruned to eliminate duplicates Z: 25 19.441 1.994 0.740 0.531 0.875 0.542 CB 1.268 25 residues pruned to eliminate duplicates Z: 30 20.251 1.990 0.629 0.482 0.862 0.552 CB 1.370 30 residues pruned to eliminate duplicates Z: 34 17.158 1.952 0.621 0.492 0.758 0.485 CB 1.256 34 residues pruned to eliminate duplicates Z: 26 17.566 1.991 0.768 0.471 0.800 0.520 CB 1.284 26 residues pruned to eliminate duplicates Z: 23 20.665 2.018 0.777 0.467 0.909 0.500 CB 1.397 23 residues pruned to eliminate duplicates Z: 47 28.277 2.025 0.735 0.487 0.913 0.587 CB 1.316 47 residues pruned to eliminate duplicates Z: 25 20.516 2.082 0.764 0.446 0.833 0.417 CB 1.446 25 residues pruned to eliminate duplicates Z: 32 17.408 1.924 0.697 0.459 0.774 0.387 CB 1.289 32 residues pruned to eliminate duplicates Z: 25 22.920 2.104 0.752 0.537 0.875 0.667 CB 1.399 25 residues pruned to eliminate duplicates Z: 40 17.658 1.893 0.561 0.365 0.897 0.641 CB 1.233 40 residues pruned to eliminate duplicates Z: 33 20.419 1.980 0.685 0.492 0.844 0.562 CB 1.293 33 residues pruned to eliminate duplicates Z: 45 25.273 2.052 0.759 0.470 0.818 0.545 CB 1.330 45 residues pruned to eliminate duplicates Z: 33 22.924 1.998 0.807 0.495 0.812 0.500 CB 1.388 33 residues pruned to eliminate duplicates Z: 24 23.132 2.114 0.756 0.534 0.913 0.565 CB 1.376 24 residues pruned to eliminate duplicates Z: 10 16.341 2.227 0.537 0.900 1.000 0.889 CB 1.136 10 residues pruned to eliminate duplicates Z: 10 13.800 2.214 0.765 0.688 0.778 0.778 CB 1.274 10 residues pruned to eliminate duplicates Z: 36 23.954 2.092 0.714 0.436 0.914 0.571 CB 1.320 36 residues pruned to eliminate duplicates Z: 10 13.720 2.213 0.716 0.772 0.778 0.667 CB 1.218 10 residues pruned to eliminate duplicates Z: 14 14.562 2.112 0.588 0.592 0.923 0.462 CB 1.195 14 residues pruned to eliminate duplicates Z: 24 19.651 2.069 0.697 0.536 0.913 0.696 CB 1.233 24 residues pruned to eliminate duplicates Z: 20 13.522 2.035 0.723 0.407 0.842 0.526 CB 1.158 20 residues pruned to eliminate duplicates Z: 17 14.105 2.034 0.827 0.501 0.938 0.562 CB 1.011 17 residues pruned to eliminate duplicates Z: 14 14.478 2.129 0.924 0.649 0.846 0.462 CB 1.008 14 residues pruned to eliminate duplicates Z: 14 13.189 2.144 0.948 0.574 0.846 0.462 CB 0.964 14 residues pruned to eliminate duplicates Z: 41 22.427 2.004 0.714 0.492 0.850 0.575 CB 1.224 41 residues pruned to eliminate duplicates Z: 17 12.621 2.013 0.734 0.502 0.812 0.500 CB 1.111 17 residues pruned to eliminate duplicates Z: 23 15.859 1.964 0.717 0.476 0.818 0.500 CB 1.255 23 residues pruned to eliminate duplicates Z: 24 20.609 2.113 0.712 0.518 0.870 0.522 CB 1.342 23 residues pruned to eliminate duplicates Z: 9 16.592 2.116 0.896 0.731 0.750 0.625 CB 1.584 9 residues pruned to eliminate duplicates Z: 24 25.458 2.076 0.766 0.574 0.913 0.609 CB 1.477 24 residues pruned to eliminate duplicates Z: 26 23.342 2.038 0.799 0.551 0.920 0.560 CB 1.317 26 residues pruned to eliminate duplicates Z: 25 22.923 2.056 0.743 0.541 0.958 0.625 CB 1.309 25 residues pruned to eliminate duplicates Z: 9 19.739 1.952 0.939 0.734 1.000 0.375 CB 1.495 9 residues pruned to eliminate duplicates Z: 9 17.855 1.938 0.892 0.786 1.000 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 12 11.696 1.788 0.512 0.631 0.909 0.545 N 1.270 12 residues pruned to eliminate duplicates Z: 12 4.750 1.358 0.439 0.319 0.818 0.273 CB 1.093 Z: 7 5.533 1.535 0.287 0.762 0.833 0.333 CB 1.087 17 residues pruned to eliminate duplicates Z: 6 3.581 1.397 0.520 0.747 0.600 0.400 O 1.008 6 residues pruned to eliminate duplicates Z: 11 3.795 1.377 0.019 0.468 0.900 0.200 CB 0.982 9 residues pruned to eliminate duplicates Z: 10 5.302 1.510 0.216 0.842 1.000 0.556 CB 0.717 8 residues pruned to eliminate duplicates Z: 8 5.670 1.526 0.281 0.870 0.857 0.857 CB 0.934 8 residues pruned to eliminate duplicates Z: 7 4.441 1.509 0.493 0.509 0.833 0.167 N 0.957 Z: 14 8.062 1.461 0.529 0.736 0.923 0.692 CB 0.877 17 residues pruned to eliminate duplicates Z: 6 3.549 1.299 0.448 0.641 0.800 0.600 CB 0.925 6 residues pruned to eliminate duplicates Z: 7 7.897 2.007 0.595 0.683 0.667 0.500 CB 1.277 7 residues pruned to eliminate duplicates Z: 7 6.412 1.865 0.455 0.655 0.667 0.667 CB 1.253 7 residues pruned to eliminate duplicates Z: 6 14.457 2.156 0.601 0.831 1.000 0.800 CB 1.407 6 residues pruned to eliminate duplicates Z: 9 13.878 1.812 0.986 0.780 1.000 0.625 CB 1.065 9 residues pruned to eliminate duplicates Z: 10 15.958 1.918 0.906 0.655 0.889 0.667 CB 1.417 10 residues pruned to eliminate duplicates Z: 11 12.333 1.730 0.907 0.652 0.900 0.400 CB 1.140 11 residues pruned to eliminate duplicates Z: 11 10.851 1.751 0.747 0.599 0.900 0.400 CB 1.134 11 residues pruned to eliminate duplicates Z: 9 4.990 1.556 0.792 0.272 0.750 0.250 N 1.093 9 residues pruned to eliminate duplicates Z: 12 7.288 1.833 0.421 0.409 0.727 0.455 CB 1.276 Z: 6 5.141 1.560 0.624 0.404 1.000 0.400 CB 1.004 6 residues pruned to eliminate duplicates Z: 9 7.899 1.870 0.655 0.352 0.875 0.625 CB 1.210 7 residues pruned to eliminate duplicates Z: 16 8.760 1.771 0.709 0.420 0.867 0.467 CB 0.937 20 residues pruned to eliminate duplicates 6 1.849 1.452 0.669 0.172 0.800 0.200 CB 0.635 ? Z: 6 4.697 1.415 0.890 0.450 1.000 0.600 N 0.827 6 residues pruned to eliminate duplicates Z: 12 8.605 1.665 0.612 0.365 0.909 0.545 N 1.230 12 residues pruned to eliminate duplicates Z: 8 2.891 1.754 0.239 0.440 0.714 0.286 CB 0.749 Z: 7 4.579 1.973 0.030 0.464 0.667 0.500 CB 1.432 7 residues pruned to eliminate duplicates Z: 17 9.761 2.009 0.577 0.299 0.750 0.438 CB 1.286 17 residues pruned to eliminate duplicates Z: 6 12.367 1.771 0.629 0.789 1.000 0.200 N 1.487 6 residues pruned to eliminate duplicates Z: 18 12.456 2.025 0.490 0.308 0.824 0.471 CB 1.505 11 residues pruned to eliminate duplicates Z: 7 15.478 2.016 0.786 0.517 1.000 0.667 N 1.725 7 residues pruned to eliminate duplicates Z: 12 13.793 2.120 0.482 0.441 0.909 0.727 CB 1.548 12 residues pruned to eliminate duplicates Z: 12 12.712 2.157 0.384 0.431 0.909 0.727 CB 1.517 12 residues pruned to eliminate duplicates Z: 9 7.033 1.848 0.063 0.737 0.875 0.750 CB 1.170 9 residues pruned to eliminate duplicates Z: 20 10.555 1.718 0.369 0.451 0.842 0.526 CB 1.286 28 residues pruned to eliminate duplicates Z: 7 9.049 1.794 0.095 0.873 1.000 0.833 CB 1.370 7 residues pruned to eliminate duplicates Z: 10 5.715 1.768 0.187 0.600 0.889 0.667 CB 0.929 10 residues pruned to eliminate duplicates Z: 9 4.579 1.871 -0.088 0.418 0.875 0.625 CB 1.181 9 residues pruned to eliminate duplicates Z: 11 10.166 1.941 0.262 0.396 0.900 0.500 CB 1.627 9 residues pruned to eliminate duplicates Z: 10 5.407 1.759 0.112 0.555 0.778 0.778 CB 1.123 10 residues pruned to eliminate duplicates Z: 13 10.124 1.877 0.419 0.446 0.833 0.500 CB 1.392 13 residues pruned to eliminate duplicates Z: 21 12.018 1.763 0.318 0.382 0.900 0.350 CB 1.457 21 residues pruned to eliminate duplicates Z: 10 6.902 1.903 0.220 0.217 0.889 0.444 CA 1.556 10 residues pruned to eliminate duplicates Z: 8 5.575 1.777 0.594 0.268 0.857 0.429 CA 1.130 8 residues pruned to eliminate duplicates Z: 13 10.020 1.888 0.427 0.354 1.000 0.583 CB 1.257 13 residues pruned to eliminate duplicates Z: 8 11.402 1.655 0.833 0.759 1.000 0.857 N 1.128 8 residues pruned to eliminate duplicates Z: 10 9.036 1.565 0.430 0.806 0.889 0.667 N 1.160 9 residues pruned to eliminate duplicates Z: 9 7.605 1.712 0.296 0.836 0.875 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 10 5.254 1.474 0.368 0.439 0.889 0.333 N 1.041 10 residues pruned to eliminate duplicates Z: 8 4.348 1.624 0.473 0.613 0.714 0.571 N 0.864 8 residues pruned to eliminate duplicates Z: 7 6.752 1.656 0.633 0.851 0.833 0.667 N 0.905 8 residues pruned to eliminate duplicates Z: 6 3.462 1.491 0.907 0.632 0.600 0.600 CA 0.801 6 residues pruned to eliminate duplicates Z: 13 15.627 2.021 0.850 0.456 0.833 0.583 CB 1.514 13 residues pruned to eliminate duplicates Z: 14 11.424 2.019 0.602 0.365 0.846 0.615 CB 1.339 14 residues pruned to eliminate duplicates Z: 13 10.052 1.989 0.690 0.322 0.833 0.500 CB 1.260 13 residues pruned to eliminate duplicates Z: 11 14.275 2.118 0.873 0.322 0.900 0.600 CB 1.538 11 residues pruned to eliminate duplicates Z: 15 13.883 1.903 0.673 0.463 0.857 0.500 CB 1.411 15 residues pruned to eliminate duplicates Z: 11 14.214 2.159 0.583 0.351 1.000 0.700 CB 1.545 11 residues pruned to eliminate duplicates Z: 13 11.410 1.939 0.551 0.489 0.917 0.583 CB 1.208 13 residues pruned to eliminate duplicates Z: 14 13.314 2.035 0.624 0.403 0.923 0.538 CB 1.341 14 residues pruned to eliminate duplicates Z: 16 14.623 2.083 0.606 0.329 0.933 0.467 CB 1.460 14 residues pruned to eliminate duplicates Z: 9 9.491 1.673 0.692 0.465 1.000 0.250 CB 1.228 4 residues pruned to eliminate duplicates Z: 6 7.396 1.936 0.768 0.369 0.800 0.400 CB 1.390 6 residues pruned to eliminate duplicates Z: 16 4.721 1.874 0.113 0.123 0.867 0.200 CB 1.083 16 residues pruned to eliminate duplicates Z: 12 7.575 1.903 0.481 0.304 0.818 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 17 10.618 1.883 0.596 0.294 1.000 0.438 CB 1.113 17 residues pruned to eliminate duplicates Z: 18 13.705 1.945 0.682 0.605 0.824 0.412 CB 1.117 18 residues pruned to eliminate duplicates Z: 17 14.757 1.817 0.760 0.608 0.875 0.625 CB 1.190 17 residues pruned to eliminate duplicates Z: 28 18.049 1.973 0.377 0.614 0.852 0.704 CB 1.347 28 residues pruned to eliminate duplicates Z: 15 9.648 1.827 0.484 0.557 0.857 0.643 CB 1.050 15 residues pruned to eliminate duplicates Z: 24 20.047 2.051 0.611 0.660 0.826 0.565 CB 1.320 24 residues pruned to eliminate duplicates Z: 16 13.999 1.845 0.758 0.659 1.000 0.400 CB 0.961 16 residues pruned to eliminate duplicates Z: 16 16.267 1.877 0.601 0.650 0.933 0.800 CB 1.303 16 residues pruned to eliminate duplicates Z: 25 26.130 2.100 0.596 0.714 0.917 0.708 CB 1.430 25 residues pruned to eliminate duplicates Z: 28 24.963 2.050 0.498 0.722 0.926 0.852 CB 1.383 28 residues pruned to eliminate duplicates Z: 24 22.561 2.052 0.519 0.748 0.957 0.783 CB 1.264 24 residues pruned to eliminate duplicates Z: 21 24.722 2.106 0.672 0.807 0.900 0.650 CB 1.335 21 residues pruned to eliminate duplicates Z: 40 19.757 1.929 0.617 0.513 0.846 0.538 CB 1.183 40 residues pruned to eliminate duplicates Z: 25 26.102 2.100 0.633 0.723 0.917 0.667 CB 1.386 25 residues pruned to eliminate duplicates Z: 20 21.913 2.019 0.615 0.882 0.895 0.789 CB 1.247 20 residues pruned to eliminate duplicates Z: 24 20.502 1.999 0.612 0.734 0.870 0.696 CB 1.236 24 residues pruned to eliminate duplicates Z: 27 30.038 2.142 0.755 0.721 0.923 0.654 CB 1.391 27 residues pruned to eliminate duplicates Z: 26 23.164 2.077 0.705 0.664 0.920 0.440 CB 1.222 25 residues pruned to eliminate duplicates Z: 18 19.421 2.071 0.374 0.739 0.941 0.647 CB 1.420 18 residues pruned to eliminate duplicates Z: 25 25.635 2.128 0.636 0.716 0.958 0.750 CB 1.290 25 residues pruned to eliminate duplicates Z: 29 23.752 1.974 0.728 0.629 0.821 0.536 CB 1.419 27 residues pruned to eliminate duplicates Z: 6 3.161 1.267 1.181 0.437 0.800 0.800 N 0.682 6 residues pruned to eliminate duplicates Z: 24 23.933 2.056 0.746 0.631 0.870 0.609 CB 1.414 26 residues pruned to eliminate duplicates 474 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 16 E: 7 F: 10 G: 10 H: 6 I: 10 J: 37 K: 7 L: 16 M: 10 N: 10 O: 7 P: 54 Q: 11 R: 13 S: 14 T: 8 U: 18 V: 24 W: 57 X: 17 Y: 8 Z: 12 Z: 13 Z: 11 Z: 18 Z: 28 CC for partial structure against native data = 24.64 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.586, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.745, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.744, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.740, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.738, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.731, 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) 3121 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 690 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 33.605 2.142 0.628 0.890 0.955 0.818 CB 1.549 B: 21 33.834 1.993 0.785 0.915 1.000 0.700 CB 1.504 C: 11 19.026 2.059 0.963 0.835 0.900 0.800 CB 1.238 D: 23 13.901 1.932 0.365 0.529 0.818 0.545 CB 1.335 E: 19 25.031 2.167 0.472 0.821 0.944 0.667 CB 1.482 F: 18 18.814 2.071 0.907 0.562 0.824 0.529 CB 1.321 11 residues pruned to eliminate duplicates G: 6 7.158 1.747 0.492 0.712 1.000 0.800 N 1.014 H: 6 2.575 1.626 0.906 0.298 0.400 0.400 N 1.164 I: 11 12.032 1.699 0.951 0.783 0.800 0.700 CB 1.118 J: 23 30.749 2.162 0.422 0.906 1.000 0.818 CB 1.517 23 residues pruned to eliminate duplicates K: 7 9.949 1.826 0.639 0.775 0.833 0.500 N 1.277 L: 22 31.608 1.918 0.874 0.928 1.000 0.905 CB 1.343 22 residues pruned to eliminate duplicates M: 19 23.166 2.115 0.332 0.884 0.944 0.833 CB 1.482 19 residues pruned to eliminate duplicates N: 19 26.060 2.163 0.446 0.801 0.944 0.778 CB 1.599 19 residues pruned to eliminate duplicates O: 22 26.384 1.975 0.462 0.902 1.000 0.857 CB 1.423 22 residues pruned to eliminate duplicates P: 23 37.369 2.139 0.527 0.920 1.000 0.773 CB 1.717 23 residues pruned to eliminate duplicates Q: 13 11.672 2.054 0.512 0.369 0.917 0.583 CB 1.362 R: 16 15.707 2.047 0.110 0.859 0.867 0.667 CB 1.515 16 residues pruned to eliminate duplicates S: 17 11.459 1.911 0.471 0.406 0.875 0.688 CB 1.286 T: 19 16.738 1.966 0.337 0.653 1.000 0.500 CB 1.302 23 residues pruned to eliminate duplicates U: 20 10.974 1.826 0.448 0.497 0.684 0.421 CB 1.395 5 residues pruned to eliminate duplicates V: 17 21.174 2.068 0.338 0.877 0.875 0.625 CB 1.588 17 residues pruned to eliminate duplicates W: 23 40.186 2.121 0.741 0.896 1.000 0.818 CB 1.661 23 residues pruned to eliminate duplicates X: 20 24.671 2.069 0.473 0.845 0.947 0.737 CB 1.457 20 residues pruned to eliminate duplicates Y: 20 25.222 2.116 0.431 0.860 0.895 0.737 CB 1.571 20 residues pruned to eliminate duplicates Z: 21 23.486 2.039 0.539 0.782 0.900 0.750 CB 1.450 21 residues pruned to eliminate duplicates Z: 17 17.050 2.065 0.406 0.629 0.938 0.625 CB 1.387 17 residues pruned to eliminate duplicates Z: 10 13.833 1.934 0.789 0.824 0.889 0.889 CB 1.133 10 residues pruned to eliminate duplicates Z: 28 17.103 1.864 0.581 0.594 0.852 0.667 CB 1.199 Z: 10 7.334 1.945 0.135 0.674 0.889 0.667 CB 1.062 8 residues pruned to eliminate duplicates Z: 16 10.535 1.973 0.789 0.295 0.933 0.467 CB 1.038 5 residues pruned to eliminate duplicates Z: 20 31.086 1.973 0.771 0.912 0.947 0.684 CA 1.526 20 residues pruned to eliminate duplicates Z: 24 27.482 2.092 0.346 0.896 0.957 0.739 CB 1.524 24 residues pruned to eliminate duplicates Z: 6 5.267 1.883 0.134 0.657 0.800 0.600 CB 1.192 Z: 11 21.551 2.040 0.850 0.847 1.000 0.700 CB 1.341 11 residues pruned to eliminate duplicates Z: 7 2.551 1.648 0.176 0.294 0.667 0.500 CB 1.015 Z: 9 16.584 2.117 0.848 0.893 1.000 0.875 CB 1.076 9 residues pruned to eliminate duplicates Z: 14 7.553 1.904 0.361 0.544 0.692 0.615 CB 1.119 Z: 13 10.700 1.622 0.540 0.791 0.917 0.750 CB 1.045 Z: 17 23.098 1.926 0.838 0.803 1.000 0.625 CB 1.252 17 residues pruned to eliminate duplicates Z: 12 13.551 1.856 0.473 0.873 0.909 0.727 CB 1.198 12 residues pruned to eliminate duplicates Z: 23 38.432 2.133 0.765 0.929 1.000 0.864 CB 1.522 23 residues pruned to eliminate duplicates Z: 15 23.914 2.054 0.719 0.808 0.857 0.643 N 1.614 15 residues pruned to eliminate duplicates Z: 19 10.678 2.003 0.300 0.308 0.833 0.444 CB 1.436 15 residues pruned to eliminate duplicates Z: 6 4.503 1.803 0.237 0.658 1.000 0.400 CB 0.780 Z: 20 16.236 1.942 0.561 0.631 0.737 0.632 CB 1.474 21 residues pruned to eliminate duplicates Z: 23 40.316 2.120 0.835 0.901 1.000 0.727 CB 1.577 23 residues pruned to eliminate duplicates Z: 9 6.830 1.720 0.450 0.865 0.875 0.875 CB 0.811 9 residues pruned to eliminate duplicates Z: 15 9.650 2.059 0.640 0.302 0.786 0.500 CB 1.212 9 residues pruned to eliminate duplicates Z: 8 6.331 1.942 0.355 0.546 0.857 0.429 CB 1.014 Z: 11 19.673 1.975 0.761 0.867 1.000 0.500 CB 1.308 13 residues pruned to eliminate duplicates Z: 14 16.035 1.854 0.494 0.836 1.000 0.846 CB 1.202 Z: 18 9.605 1.937 0.342 0.347 0.824 0.647 CB 1.285 Z: 19 24.277 2.156 0.398 0.895 1.000 0.889 CB 1.361 19 residues pruned to eliminate duplicates Z: 12 11.191 2.097 0.411 0.265 0.909 0.818 CB 1.639 12 residues pruned to eliminate duplicates Z: 13 14.171 1.778 0.442 0.820 0.917 0.500 N 1.318 13 residues pruned to eliminate duplicates Z: 10 7.784 1.599 1.001 0.830 0.889 0.667 CB 0.686 10 residues pruned to eliminate duplicates Z: 11 16.237 1.682 0.881 0.698 1.000 0.800 CA 1.355 11 residues pruned to eliminate duplicates Z: 12 13.260 1.777 0.775 0.766 0.909 0.364 CB 1.100 11 residues pruned to eliminate duplicates Z: 8 3.954 1.273 1.004 0.810 0.714 0.571 CB 0.626 Z: 8 7.183 1.899 0.036 0.770 0.857 0.714 CB 1.267 8 residues pruned to eliminate duplicates Z: 16 12.025 1.620 0.541 0.831 0.933 0.733 CB 1.001 13 residues pruned to eliminate duplicates Z: 8 4.802 1.670 0.363 0.326 0.714 0.429 N 1.352 Z: 11 6.791 1.881 0.024 0.316 1.000 0.600 CB 1.366 10 residues pruned to eliminate duplicates Z: 9 13.277 2.025 0.550 0.798 0.750 0.375 CB 1.537 10 residues pruned to eliminate duplicates Z: 23 18.636 1.983 0.450 0.629 0.864 0.636 CB 1.417 23 residues pruned to eliminate duplicates Z: 6 2.975 1.782 -0.133 0.299 0.800 0.600 O 1.347 Z: 6 7.576 1.842 0.513 0.663 1.000 0.400 CB 1.045 Z: 7 6.776 2.049 0.735 0.452 0.667 0.333 CB 1.226 Z: 8 10.535 1.693 0.571 0.881 1.000 0.857 CB 1.084 8 residues pruned to eliminate duplicates Z: 8 16.723 1.868 0.746 0.807 1.000 0.857 CB 1.483 8 residues pruned to eliminate duplicates Z: 14 19.605 1.973 1.171 0.557 0.846 0.769 N 1.420 15 residues pruned to eliminate duplicates Z: 19 25.247 2.107 0.478 0.807 1.000 0.667 CB 1.462 18 residues pruned to eliminate duplicates Z: 7 6.242 1.815 0.566 0.764 0.833 0.167 CB 0.851 7 residues pruned to eliminate duplicates Z: 9 4.632 1.676 0.595 0.850 0.875 0.875 CB 0.519 6 residues pruned to eliminate duplicates Z: 6 4.053 1.397 0.726 0.715 0.800 0.600 O 0.774 Z: 6 6.374 2.140 -0.050 0.672 1.000 0.800 CB 1.197 Z: 15 12.857 1.962 0.187 0.708 0.929 0.714 CB 1.317 15 residues pruned to eliminate duplicates Z: 7 4.595 1.586 0.803 0.272 0.667 0.333 N 1.274 Z: 10 12.351 1.886 0.751 0.504 0.889 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 6 6.355 1.646 0.174 0.691 1.000 0.600 CA 1.234 Z: 23 27.703 1.960 0.617 0.860 1.000 0.545 CB 1.370 23 residues pruned to eliminate duplicates Z: 11 11.482 1.929 0.279 0.851 1.000 0.800 CB 1.090 12 residues pruned to eliminate duplicates Z: 11 13.234 2.090 0.540 0.380 0.900 0.600 CB 1.642 11 residues pruned to eliminate duplicates Z: 20 29.080 2.130 0.500 0.899 1.000 0.842 CB 1.493 20 residues pruned to eliminate duplicates Z: 6 6.810 1.947 0.018 0.813 1.000 1.000 CB 1.171 Z: 8 3.802 1.868 0.015 0.879 1.000 0.857 CB 0.550 8 residues pruned to eliminate duplicates Z: 8 5.862 1.895 0.523 0.607 0.571 0.571 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 4.942 1.832 0.434 0.282 0.800 0.400 N 1.345 Z: 7 10.255 1.810 0.657 0.685 0.833 0.500 CB 1.414 7 residues pruned to eliminate duplicates Z: 22 21.494 1.827 0.583 0.874 1.000 0.810 CB 1.180 22 residues pruned to eliminate duplicates Z: 16 12.836 1.874 0.655 0.491 0.800 0.533 CB 1.347 15 residues pruned to eliminate duplicates Z: 10 2.691 1.577 0.471 0.265 0.778 0.556 CB 0.650 10 residues pruned to eliminate duplicates Z: 8 4.539 1.828 0.362 0.885 1.000 0.857 CB 0.497 8 residues pruned to eliminate duplicates Z: 6 8.333 1.928 0.455 0.521 1.000 0.800 CB 1.300 6 residues pruned to eliminate duplicates Z: 12 8.758 1.806 0.497 0.337 0.818 0.636 N 1.426 12 residues pruned to eliminate duplicates Z: 12 14.239 1.674 0.848 0.828 1.000 0.727 CB 1.045 Z: 8 6.018 1.557 0.635 0.644 0.857 0.571 CB 0.911 Z: 7 3.903 1.403 0.516 0.404 0.667 0.500 N 1.243 Z: 7 7.007 1.542 0.702 0.684 1.000 0.667 CB 0.921 6 residues pruned to eliminate duplicates Z: 7 5.925 1.619 0.664 0.381 0.833 0.667 N 1.223 Z: 7 13.782 1.961 0.673 0.877 1.000 1.000 CB 1.245 9 residues pruned to eliminate duplicates Z: 20 20.104 2.046 0.188 0.830 1.000 0.789 CB 1.427 20 residues pruned to eliminate duplicates Z: 10 11.524 1.918 0.404 0.611 0.889 0.556 N 1.444 10 residues pruned to eliminate duplicates Z: 13 23.028 1.873 0.965 0.852 0.917 0.750 CB 1.457 13 residues pruned to eliminate duplicates Z: 6 10.307 1.852 0.318 0.842 1.000 0.800 CB 1.407 Z: 19 25.720 2.021 0.475 0.937 1.000 0.944 CB 1.415 19 residues pruned to eliminate duplicates Z: 13 17.389 1.981 0.540 0.855 1.000 0.917 CB 1.214 13 residues pruned to eliminate duplicates Z: 7 11.349 1.883 0.543 0.845 1.000 1.000 CB 1.185 7 residues pruned to eliminate duplicates Z: 6 4.030 1.851 -0.057 0.459 0.800 0.400 N 1.345 Z: 23 40.954 2.119 0.839 0.899 1.000 0.773 CB 1.602 23 residues pruned to eliminate duplicates Z: 7 5.915 1.549 0.320 0.424 1.000 0.500 O 1.277 Z: 12 4.669 1.460 0.575 0.376 0.727 0.455 CB 0.961 8 residues pruned to eliminate duplicates Z: 24 31.139 2.094 0.489 0.881 0.957 0.826 CB 1.577 24 residues pruned to eliminate duplicates Z: 16 25.968 1.952 1.170 0.890 0.933 0.667 CB 1.219 16 residues pruned to eliminate duplicates Z: 27 12.560 1.777 0.391 0.449 0.885 0.577 CB 1.187 27 residues pruned to eliminate duplicates Z: 6 2.694 1.654 0.426 0.708 0.800 0.600 CB 0.529 Z: 13 5.423 1.720 0.440 0.268 0.833 0.667 CB 0.987 13 residues pruned to eliminate duplicates Z: 7 11.530 1.818 0.462 0.820 1.000 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 26 24.000 2.103 0.782 0.507 0.960 0.600 CB 1.326 33 residues pruned to eliminate duplicates Z: 7 4.235 1.786 0.172 0.477 0.833 0.667 CB 1.015 7 residues pruned to eliminate duplicates Z: 7 4.778 1.589 0.570 0.512 0.667 0.667 CB 1.159 7 1.767 1.477 -0.241 0.864 0.833 0.833 CB 0.566 ? Z: 20 17.619 2.001 0.520 0.611 0.842 0.632 CB 1.421 20 residues pruned to eliminate duplicates Z: 21 26.967 1.915 0.754 0.892 1.000 0.700 CB 1.289 21 residues pruned to eliminate duplicates Z: 12 12.685 1.694 0.634 0.788 1.000 0.727 CB 1.073 12 residues pruned to eliminate duplicates Z: 10 6.906 1.633 0.490 0.870 1.000 0.778 CB 0.690 10 residues pruned to eliminate duplicates Z: 22 18.169 1.919 0.542 0.668 0.857 0.571 CB 1.339 21 residues pruned to eliminate duplicates Z: 10 4.901 1.938 0.461 0.180 0.778 0.333 CB 1.090 Z: 7 3.970 1.608 -0.070 0.559 1.000 0.667 N 1.024 6 0.586 0.969 0.031 0.569 0.800 0.400 N 0.307 ? Z: 11 5.399 1.932 0.237 0.588 0.900 0.600 CB 0.730 Z: 18 25.112 2.027 0.427 0.928 1.000 0.941 CB 1.474 18 residues pruned to eliminate duplicates Z: 9 2.812 1.306 0.216 0.388 0.875 0.625 N 0.806 Z: 23 37.428 2.136 0.652 0.924 1.000 0.864 CB 1.588 23 residues pruned to eliminate duplicates Z: 14 5.665 1.744 0.184 0.462 0.769 0.462 CB 1.028 5 residues pruned to eliminate duplicates Z: 6 5.678 1.827 0.488 0.751 0.800 0.800 CB 0.933 6 residues pruned to eliminate duplicates Z: 6 6.104 1.764 0.493 0.597 0.800 0.600 CB 1.181 Z: 19 19.844 1.991 0.614 0.676 0.833 0.667 CB 1.485 19 residues pruned to eliminate duplicates Z: 7 2.897 1.704 -0.094 0.381 0.833 0.333 N 1.044 7 residues pruned to eliminate duplicates Z: 8 9.418 1.725 0.545 0.775 1.000 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 6 5.977 1.400 0.645 0.724 1.000 0.800 N 0.948 Z: 7 4.378 1.524 0.280 0.285 1.000 0.500 CB 1.167 Z: 6 7.604 1.910 0.236 0.848 1.000 1.000 CB 1.070 6 residues pruned to eliminate duplicates Z: 15 29.828 1.999 0.946 0.916 1.000 0.929 CB 1.448 15 residues pruned to eliminate duplicates Z: 44 29.295 2.056 0.802 0.468 0.837 0.535 CB 1.488 74 residues pruned to eliminate duplicates Z: 19 30.311 2.180 0.509 0.843 1.000 0.667 CB 1.617 19 residues pruned to eliminate duplicates 6 1.906 1.310 0.334 0.372 0.600 0.400 CB 0.932 ? Z: 9 19.854 1.951 0.937 0.827 1.000 0.750 N 1.400 9 residues pruned to eliminate duplicates Z: 24 29.326 2.098 0.405 0.887 0.957 0.870 CB 1.564 24 residues pruned to eliminate duplicates Z: 6 3.023 1.596 0.297 0.525 0.800 0.400 CB 0.796 6 1.695 1.789 -0.119 0.299 0.600 0.600 CB 1.003 ? Z: 7 3.467 1.297 0.792 0.822 1.000 0.667 CB 0.461 Z: 6 2.104 1.467 0.492 0.380 0.800 0.600 N 0.611 Z: 8 4.074 1.724 0.581 0.841 1.000 1.000 CB 0.421 Z: 14 11.364 1.965 0.452 0.385 0.769 0.692 N 1.623 14 residues pruned to eliminate duplicates Z: 8 9.003 1.681 0.751 0.498 1.000 0.429 N 1.159 Z: 10 18.598 2.073 0.919 0.862 0.889 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 12 8.178 1.662 0.809 0.468 0.818 0.364 CB 1.035 12 residues pruned to eliminate duplicates Z: 12 3.161 1.752 0.503 0.433 0.636 0.545 CB 0.610 Z: 7 6.054 1.693 0.007 0.820 1.000 0.833 CB 1.098 7 residues pruned to eliminate duplicates Z: 8 4.961 1.675 0.849 0.460 0.714 0.571 CB 0.883 5 residues pruned to eliminate duplicates Z: 8 3.216 1.449 0.408 0.267 0.857 0.429 CB 0.907 4 residues pruned to eliminate duplicates Z: 15 21.411 1.782 0.927 0.898 1.000 0.571 CB 1.192 14 residues pruned to eliminate duplicates Z: 26 22.463 2.144 0.542 0.644 0.840 0.600 CB 1.414 26 residues pruned to eliminate duplicates Z: 12 7.083 1.817 0.163 0.426 0.818 0.727 CB 1.334 12 residues pruned to eliminate duplicates Z: 11 5.475 1.875 0.228 0.416 0.700 0.200 CB 1.173 11 residues pruned to eliminate duplicates Z: 7 7.669 1.528 0.808 0.465 1.000 0.833 N 1.174 7 residues pruned to eliminate duplicates Z: 7 3.255 1.588 0.430 0.490 0.833 0.500 N 0.709 6 residues pruned to eliminate duplicates Z: 6 3.723 1.753 0.096 0.567 0.600 0.400 N 1.353 Z: 14 19.542 1.860 0.629 0.909 1.000 0.923 CB 1.270 14 residues pruned to eliminate duplicates Z: 6 4.684 1.534 0.563 0.584 0.800 0.800 CB 1.007 Z: 6 4.188 1.522 0.653 0.374 0.800 0.600 N 1.065 6 residues pruned to eliminate duplicates Z: 30 26.436 2.078 0.647 0.685 0.897 0.586 CB 1.350 30 residues pruned to eliminate duplicates Z: 8 5.545 1.596 0.012 0.819 1.000 0.714 CB 0.983 Z: 12 6.447 1.582 0.547 0.439 0.818 0.364 CB 1.033 7 residues pruned to eliminate duplicates Z: 10 7.614 2.089 0.339 0.380 0.778 0.556 CB 1.326 10 residues pruned to eliminate duplicates Z: 9 4.644 1.481 0.595 0.606 0.875 0.625 CB 0.718 Z: 6 3.884 1.702 0.471 0.517 0.800 0.600 CB 0.852 Z: 9 9.440 1.769 0.566 0.786 0.875 0.875 CB 1.071 Z: 8 2.723 1.507 0.502 0.366 0.714 0.286 CB 0.735 Z: 11 7.749 1.778 0.411 0.858 0.800 0.700 CB 0.899 11 residues pruned to eliminate duplicates Z: 10 6.016 1.763 0.317 0.254 0.778 0.444 C 1.474 Z: 10 3.873 1.775 0.567 0.163 0.667 0.444 CB 1.049 10 residues pruned to eliminate duplicates Z: 6 4.101 1.569 0.744 0.728 1.000 0.400 CB 0.546 6 residues pruned to eliminate duplicates Z: 16 11.105 1.983 0.291 0.428 0.933 0.667 CB 1.293 19 residues pruned to eliminate duplicates Z: 7 4.634 1.679 0.331 0.497 0.833 0.333 N 1.019 Z: 7 4.141 1.622 0.221 0.816 0.833 0.667 CB 0.778 6 residues pruned to eliminate duplicates Z: 25 35.616 1.994 0.827 0.899 1.000 0.875 CB 1.426 25 residues pruned to eliminate duplicates Z: 6 4.143 1.363 0.420 0.762 0.800 0.600 CB 0.948 Z: 6 7.904 1.697 0.213 0.614 1.000 0.600 N 1.542 Z: 12 15.456 1.869 0.672 0.910 0.909 0.818 CB 1.163 12 residues pruned to eliminate duplicates Z: 16 11.333 1.994 0.391 0.333 0.867 0.533 N 1.461 18 residues pruned to eliminate duplicates Z: 6 2.788 1.539 -0.117 0.485 0.800 0.400 CB 1.164 Z: 6 8.319 1.749 0.604 0.651 1.000 0.800 CB 1.152 Z: 11 8.972 1.603 0.367 0.624 1.000 0.600 O 1.152 Z: 12 4.716 1.662 0.195 0.291 0.727 0.545 CB 1.244 12 residues pruned to eliminate duplicates Z: 10 11.255 2.095 0.532 0.379 0.778 0.556 CB 1.709 10 residues pruned to eliminate duplicates Z: 14 5.021 1.561 0.740 0.342 0.692 0.538 CB 0.879 Z: 12 8.446 1.745 0.652 0.716 0.818 0.455 CB 0.887 12 residues pruned to eliminate duplicates 7 1.675 1.584 0.097 0.544 1.000 0.833 CB 0.377 ? Z: 7 4.865 1.565 0.264 0.662 0.833 0.333 CB 1.036 Z: 6 3.093 1.526 0.337 0.493 1.000 0.800 CB 0.683 7 1.799 1.688 0.254 0.389 1.000 0.500 CB 0.390 ? Z: 6 4.966 1.836 0.472 0.669 0.800 0.600 CB 0.879 Z: 6 2.785 1.543 0.527 0.322 0.800 0.400 CB 0.804 Z: 8 3.866 1.449 0.587 0.232 0.714 0.571 O 1.214 8 residues pruned to eliminate duplicates Z: 7 2.509 1.659 0.334 0.480 0.667 0.500 CB 0.708 Z: 6 7.728 1.756 0.419 0.790 1.000 1.000 CB 1.075 4 residues pruned to eliminate duplicates 6 1.942 1.753 0.269 0.151 0.600 0.600 CB 0.999 ? Z: 7 2.109 1.438 0.278 0.347 0.833 0.500 CB 0.664 Z: 14 14.888 2.244 0.400 0.533 0.846 0.308 CB 1.504 14 residues pruned to eliminate duplicates Z: 6 4.022 1.561 0.339 0.510 0.800 0.600 CB 1.065 Z: 17 7.054 1.865 0.633 0.365 0.750 0.250 CB 0.892 11 residues pruned to eliminate duplicates Z: 6 3.603 1.752 -0.021 0.617 1.000 0.800 CB 0.840 Z: 19 8.545 1.892 0.117 0.357 0.833 0.556 CB 1.335 19 residues pruned to eliminate duplicates Z: 8 3.155 1.409 0.482 0.405 0.714 0.286 CA 0.883 7 residues pruned to eliminate duplicates Z: 8 4.834 1.402 0.643 0.285 1.000 0.429 CB 1.010 Z: 14 5.743 1.541 0.440 0.315 0.846 0.308 CB 1.042 Z: 7 4.231 1.720 0.387 0.547 0.833 0.667 CB 0.829 7 residues pruned to eliminate duplicates Z: 9 7.401 1.769 0.389 0.521 0.750 0.500 CB 1.390 Z: 11 9.305 1.701 0.509 0.724 0.800 0.400 CB 1.170 11 residues pruned to eliminate duplicates Z: 6 3.706 1.502 1.355 0.511 0.800 0.600 CB 0.579 6 residues pruned to eliminate duplicates Z: 13 12.433 2.023 0.477 0.445 1.000 0.583 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 2.421 1.333 0.259 0.285 0.800 0.400 N 1.028 Z: 11 4.839 1.637 0.345 0.481 0.800 0.600 CB 0.886 12 residues pruned to eliminate duplicates Z: 6 4.027 1.526 0.820 0.462 0.800 0.600 N 0.843 6 residues pruned to eliminate duplicates Z: 8 5.401 1.819 0.158 0.437 0.857 0.571 N 1.207 8 residues pruned to eliminate duplicates Z: 6 3.702 1.391 0.037 0.734 0.800 0.600 CA 1.163 10 residues pruned to eliminate duplicates Z: 10 4.904 1.442 0.264 0.532 0.778 0.556 N 1.117 Z: 9 10.337 2.197 0.473 0.381 0.875 0.625 N 1.465 9 residues pruned to eliminate duplicates Z: 7 11.975 1.818 0.515 0.900 1.000 1.000 CB 1.268 Z: 6 6.318 1.631 0.059 0.694 1.000 0.800 CB 1.370 6 residues pruned to eliminate duplicates Z: 7 5.065 1.538 0.538 0.638 0.667 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 9 9.292 1.725 0.787 0.309 1.000 0.625 CB 1.317 9 residues pruned to eliminate duplicates Z: 6 5.041 1.686 0.680 0.441 0.800 0.400 CB 1.058 Z: 15 5.087 1.610 0.292 0.366 0.714 0.357 CB 1.057 9 residues pruned to eliminate duplicates Z: 14 10.494 1.754 0.333 0.850 0.923 0.615 CB 0.999 14 residues pruned to eliminate duplicates Z: 10 3.050 1.727 0.000 0.295 0.556 0.222 O 1.333 Z: 14 4.384 1.549 0.248 0.450 0.846 0.385 CB 0.782 14 residues pruned to eliminate duplicates Z: 11 8.274 1.443 0.441 0.661 0.900 0.600 N 1.204 Z: 7 2.228 1.137 0.064 0.357 1.000 0.333 CB 0.877 Z: 22 17.477 1.978 0.598 0.452 0.857 0.571 CB 1.478 22 residues pruned to eliminate duplicates Z: 17 21.413 2.052 0.705 0.704 0.875 0.688 N 1.452 17 residues pruned to eliminate duplicates Z: 6 3.199 1.460 0.131 0.480 0.800 0.800 N 1.105 6 residues pruned to eliminate duplicates Z: 6 3.580 1.660 0.505 0.661 0.600 0.400 CB 0.920 Z: 9 6.030 1.832 0.017 0.763 0.875 0.500 CB 1.036 9 residues pruned to eliminate duplicates Z: 9 5.864 1.470 0.614 0.516 0.750 0.125 N 1.146 9 residues pruned to eliminate duplicates Z: 6 2.167 1.515 -0.224 0.450 1.000 0.800 O 0.868 6 residues pruned to eliminate duplicates Z: 8 7.154 1.910 0.641 0.619 0.857 0.571 CB 0.899 5 residues pruned to eliminate duplicates Z: 10 4.010 1.563 0.347 0.727 0.778 0.667 CB 0.665 10 residues pruned to eliminate duplicates Z: 12 15.541 1.835 0.724 0.867 1.000 0.909 CB 1.084 12 residues pruned to eliminate duplicates Z: 7 6.819 1.489 0.252 0.859 1.000 1.000 CB 1.098 9 1.862 1.583 0.047 0.183 0.625 0.125 CB 0.931 ? Z: 12 7.076 1.739 0.178 0.503 0.818 0.455 CB 1.269 Z: 7 6.145 1.502 0.437 0.600 1.000 0.500 N 1.057 6 residues pruned to eliminate duplicates Z: 8 5.725 1.714 0.141 0.854 0.857 0.571 CB 0.953 6 residues pruned to eliminate duplicates Z: 6 2.459 1.589 0.264 0.452 0.600 0.400 CB 0.959 Z: 7 4.989 1.341 0.754 0.518 0.833 0.500 CA 1.021 Z: 6 9.311 1.601 0.627 0.795 1.000 0.800 CB 1.234 Z: 11 9.888 1.696 0.931 0.777 0.900 0.500 CB 0.831 10 residues pruned to eliminate duplicates Z: 8 5.279 1.427 0.703 0.800 1.000 0.571 CB 0.631 Z: 8 8.197 2.062 0.998 0.791 0.857 0.714 CB 0.679 Z: 15 12.684 2.049 0.334 0.381 0.929 0.571 CB 1.516 15 residues pruned to eliminate duplicates Z: 8 3.466 1.341 0.239 0.566 0.857 0.429 N 0.863 8 residues pruned to eliminate duplicates Z: 20 27.414 2.097 0.481 0.880 1.000 0.789 CB 1.467 20 residues pruned to eliminate duplicates Z: 6 3.429 1.650 0.452 0.408 0.800 0.600 CB 0.881 6 1.938 1.459 0.240 0.375 0.600 0.400 CB 0.913 ? Z: 6 4.383 1.387 0.103 0.744 1.000 0.600 N 1.030 Z: 10 2.225 1.488 0.418 0.309 0.778 0.444 CB 0.558 Z: 9 8.207 1.681 0.967 0.735 0.875 0.500 CB 0.812 9 residues pruned to eliminate duplicates 6 0.883 1.305 0.557 0.405 1.000 0.600 CB 0.215 ? 6 0.701 1.117 0.715 0.291 0.800 0.400 CB 0.259 ? Z: 6 3.553 1.468 0.420 0.428 0.800 0.600 CB 1.028 Z: 6 8.133 1.691 0.610 0.459 1.000 0.800 CA 1.392 5 residues pruned to eliminate duplicates Z: 19 8.013 1.533 0.215 0.805 0.833 0.722 CB 0.933 23 residues pruned to eliminate duplicates Z: 14 8.402 1.981 0.107 0.372 1.000 0.615 CB 1.218 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.795 1.629 0.378 0.642 0.857 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 2.916 1.512 0.570 0.289 0.800 0.600 CA 0.871 6 residues pruned to eliminate duplicates Z: 9 5.770 1.555 0.368 0.524 0.875 0.500 CB 1.070 9 residues pruned to eliminate duplicates 6 1.967 1.618 0.192 0.196 0.600 0.400 CB 1.092 ? Z: 7 8.530 1.883 0.394 0.608 1.000 0.833 CB 1.198 7 residues pruned to eliminate duplicates Z: 8 3.364 1.712 0.079 0.609 0.714 0.571 CB 0.869 8 residues pruned to eliminate duplicates Z: 8 5.894 1.770 0.144 0.518 1.000 0.714 CB 1.081 8 residues pruned to eliminate duplicates Z: 10 4.691 1.578 0.061 0.567 0.889 0.444 CB 0.985 10 residues pruned to eliminate duplicates Z: 12 5.656 1.554 0.390 0.489 0.727 0.455 CB 1.098 12 residues pruned to eliminate duplicates Z: 13 12.441 1.734 0.430 0.771 1.000 0.500 CB 1.140 13 residues pruned to eliminate duplicates Z: 12 9.794 1.662 0.737 0.744 0.909 0.545 CB 0.905 12 residues pruned to eliminate duplicates Z: 10 13.967 1.830 0.615 0.847 1.000 0.556 CB 1.170 10 residues pruned to eliminate duplicates Z: 11 13.904 1.798 0.607 0.836 1.000 0.900 CB 1.139 11 residues pruned to eliminate duplicates Z: 6 10.724 2.034 0.671 0.797 1.000 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 6 9.309 2.060 0.675 0.825 0.800 0.800 CB 1.138 6 residues pruned to eliminate duplicates Z: 7 8.617 1.920 0.695 0.674 0.667 0.667 N 1.381 7 residues pruned to eliminate duplicates Z: 8 9.525 1.845 0.569 0.816 0.857 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 9 9.375 1.811 0.559 0.746 0.750 0.625 CB 1.257 9 residues pruned to eliminate duplicates Z: 14 11.983 1.629 0.701 0.752 0.923 0.615 CB 1.039 15 residues pruned to eliminate duplicates Z: 15 10.380 1.612 0.679 0.748 0.857 0.500 CB 0.958 15 residues pruned to eliminate duplicates 6 1.994 1.391 0.317 0.391 0.800 0.200 CB 0.683 ? Z: 6 3.239 1.461 0.098 0.500 0.800 0.200 CB 1.129 5 residues pruned to eliminate duplicates Z: 14 13.736 1.784 0.661 0.792 0.769 0.538 N 1.293 14 residues pruned to eliminate duplicates Z: 14 6.871 1.676 0.398 0.304 0.769 0.538 N 1.314 9 residues pruned to eliminate duplicates Z: 13 14.582 1.812 0.692 0.817 0.833 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 31 18.520 1.938 0.542 0.575 0.833 0.500 CB 1.262 31 residues pruned to eliminate duplicates Z: 11 14.284 1.894 0.493 0.817 0.900 0.700 CB 1.347 11 residues pruned to eliminate duplicates Z: 10 17.966 2.066 0.543 0.877 1.000 0.778 CB 1.364 10 residues pruned to eliminate duplicates Z: 11 16.019 1.978 0.835 0.676 0.800 0.600 CB 1.483 11 residues pruned to eliminate duplicates Z: 11 16.691 1.966 0.663 0.855 0.900 0.500 CB 1.324 11 residues pruned to eliminate duplicates Z: 14 11.822 1.752 0.761 0.581 0.769 0.538 CB 1.278 14 residues pruned to eliminate duplicates Z: 11 15.414 1.901 0.659 0.826 0.900 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 32 18.334 1.901 0.528 0.649 0.806 0.516 CB 1.224 32 residues pruned to eliminate duplicates Z: 13 15.932 1.885 0.765 0.806 0.833 0.583 N 1.270 13 residues pruned to eliminate duplicates Z: 17 7.858 1.803 0.482 0.545 0.625 0.312 CB 1.126 17 residues pruned to eliminate duplicates Z: 16 7.327 1.856 0.550 0.385 0.667 0.400 CB 1.115 16 residues pruned to eliminate duplicates Z: 15 8.469 1.892 0.817 0.426 0.643 0.357 CB 1.106 15 residues pruned to eliminate duplicates Z: 19 15.520 2.044 0.373 0.576 0.944 0.611 CB 1.283 19 residues pruned to eliminate duplicates Z: 25 12.505 1.891 0.295 0.529 0.833 0.500 CB 1.216 21 residues pruned to eliminate duplicates Z: 7 9.676 1.892 0.862 0.517 1.000 0.833 CB 1.103 Z: 6 9.563 1.884 0.784 0.625 0.800 0.200 CB 1.415 6 residues pruned to eliminate duplicates Z: 20 17.757 2.034 0.371 0.657 0.947 0.579 CB 1.334 27 residues pruned to eliminate duplicates Z: 18 18.438 2.072 0.370 0.639 0.941 0.706 CB 1.470 18 residues pruned to eliminate duplicates Z: 22 17.566 1.991 0.436 0.665 0.857 0.524 CB 1.342 22 residues pruned to eliminate duplicates Z: 25 15.550 1.896 0.399 0.534 0.875 0.625 CB 1.322 25 residues pruned to eliminate duplicates Z: 11 10.600 1.994 0.120 0.718 0.900 0.600 CB 1.370 11 residues pruned to eliminate duplicates Z: 19 19.759 2.050 0.340 0.672 1.000 0.667 CB 1.446 23 residues pruned to eliminate duplicates Z: 6 5.589 1.389 0.517 0.479 1.000 0.200 CB 1.211 6 1.997 1.590 0.270 0.395 0.600 0.600 CA 0.823 ? Z: 7 7.428 1.777 0.757 0.833 1.000 0.833 CB 0.729 7 residues pruned to eliminate duplicates Z: 11 11.339 1.809 0.637 0.816 0.900 0.800 CB 1.023 11 residues pruned to eliminate duplicates Z: 10 6.197 1.630 0.695 0.369 0.889 0.444 N 0.968 10 residues pruned to eliminate duplicates Z: 16 19.406 1.796 0.913 0.804 0.933 0.667 CB 1.198 16 residues pruned to eliminate duplicates Z: 15 16.843 1.811 0.660 0.814 0.929 0.571 CB 1.227 15 residues pruned to eliminate duplicates Z: 15 21.943 1.830 0.924 0.911 1.000 0.857 CB 1.181 15 residues pruned to eliminate duplicates Z: 12 10.436 1.769 0.786 0.792 0.727 0.545 CB 1.060 12 residues pruned to eliminate duplicates Z: 8 6.038 1.693 0.630 0.325 0.857 0.571 CB 1.169 8 residues pruned to eliminate duplicates Z: 14 21.964 1.859 0.891 0.899 1.000 0.692 CB 1.239 14 residues pruned to eliminate duplicates Z: 14 19.387 1.833 1.019 0.810 1.000 0.538 CB 1.109 14 residues pruned to eliminate duplicates Z: 16 17.756 1.777 1.134 0.772 0.933 0.800 CB 1.018 16 residues pruned to eliminate duplicates Z: 7 6.295 1.495 0.770 0.725 0.833 0.833 CB 0.951 7 residues pruned to eliminate duplicates Z: 6 2.950 1.368 0.766 0.451 0.600 0.400 N 0.958 6 residues pruned to eliminate duplicates Z: 13 8.372 1.679 0.861 0.560 0.750 0.417 CB 0.973 13 residues pruned to eliminate duplicates Z: 10 3.666 1.568 -0.039 0.380 0.778 0.444 CB 1.186 9 residues pruned to eliminate duplicates Z: 7 6.044 1.485 0.432 0.625 0.833 0.500 N 1.238 7 residues pruned to eliminate duplicates Z: 9 5.045 1.653 0.217 0.439 0.750 0.500 CB 1.260 9 residues pruned to eliminate duplicates Z: 8 4.721 1.668 0.336 0.365 0.714 0.429 O 1.297 8 residues pruned to eliminate duplicates Z: 8 5.598 1.648 0.532 0.339 0.857 0.571 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 4.400 1.540 0.425 0.744 0.800 0.600 O 0.900 Z: 7 4.347 1.579 0.268 0.621 0.833 0.667 CB 0.949 7 residues pruned to eliminate duplicates Z: 7 3.813 1.601 0.215 0.541 0.667 0.500 CA 1.153 Z: 6 2.984 1.491 0.427 0.485 0.600 0.200 CA 1.061 6 residues pruned to eliminate duplicates Z: 10 4.482 1.726 0.028 0.394 1.000 0.556 CB 0.943 9 residues pruned to eliminate duplicates Z: 6 3.875 1.508 0.505 0.370 0.800 0.800 CB 1.097 6 residues pruned to eliminate duplicates Z: 6 6.103 1.887 0.238 0.573 1.000 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 12 9.974 1.990 0.516 0.599 0.909 0.727 CB 0.997 16 residues pruned to eliminate duplicates Z: 10 15.956 1.913 0.617 0.710 1.000 0.667 CB 1.420 7 residues pruned to eliminate duplicates Z: 7 8.619 1.927 0.653 0.608 0.667 0.667 N 1.495 7 residues pruned to eliminate duplicates Z: 14 8.511 1.981 0.323 0.390 0.923 0.385 CB 1.096 14 residues pruned to eliminate duplicates Z: 8 6.295 1.959 0.574 0.423 0.714 0.286 CB 1.170 8 residues pruned to eliminate duplicates Z: 31 21.425 2.032 0.483 0.596 0.833 0.633 CB 1.422 30 residues pruned to eliminate duplicates Z: 6 7.790 1.861 1.029 0.528 0.600 0.200 CA 1.496 6 residues pruned to eliminate duplicates Z: 38 22.265 1.988 0.388 0.643 0.865 0.568 CB 1.342 38 residues pruned to eliminate duplicates Z: 13 7.248 1.973 0.398 0.380 0.750 0.333 CB 1.149 13 residues pruned to eliminate duplicates Z: 34 18.760 1.934 0.438 0.542 0.848 0.515 CB 1.327 34 residues pruned to eliminate duplicates Z: 8 2.405 1.616 0.768 0.123 0.714 0.143 N 0.715 8 residues pruned to eliminate duplicates Z: 32 29.804 2.033 0.620 0.662 0.903 0.645 CB 1.548 32 residues pruned to eliminate duplicates Z: 32 16.566 1.922 0.476 0.508 0.871 0.581 CB 1.194 39 residues pruned to eliminate duplicates Z: 23 30.973 2.149 0.407 0.917 0.955 0.909 CB 1.615 23 residues pruned to eliminate duplicates Z: 27 20.465 2.005 0.509 0.574 0.846 0.577 CB 1.459 27 residues pruned to eliminate duplicates Z: 25 22.145 2.061 0.353 0.767 0.875 0.708 CB 1.462 25 residues pruned to eliminate duplicates Z: 22 17.130 2.000 0.563 0.567 0.905 0.667 CB 1.238 22 residues pruned to eliminate duplicates Z: 21 20.013 2.042 0.418 0.776 0.850 0.700 CB 1.425 21 residues pruned to eliminate duplicates Z: 20 26.483 2.140 0.647 0.790 0.842 0.789 CB 1.587 20 residues pruned to eliminate duplicates Z: 27 17.601 1.926 0.577 0.486 0.808 0.538 CB 1.427 27 residues pruned to eliminate duplicates Z: 25 15.187 1.836 0.534 0.451 0.833 0.500 CB 1.388 25 residues pruned to eliminate duplicates Z: 31 27.559 2.060 0.661 0.663 0.867 0.667 CB 1.459 31 residues pruned to eliminate duplicates Z: 21 32.550 2.132 0.821 0.807 0.900 0.850 CB 1.593 21 residues pruned to eliminate duplicates Z: 31 25.497 2.045 0.694 0.661 0.767 0.667 CB 1.510 31 residues pruned to eliminate duplicates Z: 25 29.643 2.122 0.749 0.790 0.875 0.750 CB 1.444 25 residues pruned to eliminate duplicates Z: 20 36.159 2.181 0.802 0.829 0.947 0.842 CB 1.676 20 residues pruned to eliminate duplicates Z: 28 24.846 2.064 0.651 0.709 0.778 0.704 CB 1.493 28 residues pruned to eliminate duplicates Z: 32 31.451 2.047 0.767 0.606 0.935 0.484 CB 1.510 32 residues pruned to eliminate duplicates Z: 29 31.550 2.052 0.856 0.727 0.857 0.607 CB 1.489 29 residues pruned to eliminate duplicates Z: 22 34.338 2.136 0.792 0.861 0.952 0.810 CB 1.510 22 residues pruned to eliminate duplicates Z: 25 35.838 2.069 0.874 0.787 0.958 0.750 CB 1.529 25 residues pruned to eliminate duplicates Z: 27 28.274 2.028 0.701 0.737 0.885 0.808 CB 1.468 27 residues pruned to eliminate duplicates Z: 29 35.707 2.067 0.892 0.840 0.857 0.714 CB 1.502 28 residues pruned to eliminate duplicates Z: 24 36.395 2.098 0.693 0.902 1.000 0.913 CB 1.524 32 residues pruned to eliminate duplicates Z: 24 39.164 2.113 0.839 0.927 0.957 0.870 CB 1.540 23 residues pruned to eliminate duplicates Z: 10 7.922 1.603 0.422 0.687 0.778 0.667 N 1.255 8 residues pruned to eliminate duplicates Z: 11 8.391 1.556 0.281 0.717 0.900 0.800 CB 1.216 10 residues pruned to eliminate duplicates Z: 9 6.777 1.624 0.391 0.717 0.750 0.625 CB 1.162 9 residues pruned to eliminate duplicates Z: 7 4.652 1.431 0.438 0.554 1.000 0.667 CA 0.876 7 residues pruned to eliminate duplicates Z: 7 6.967 1.691 0.521 0.678 0.833 0.667 CB 1.126 7 residues pruned to eliminate duplicates Z: 9 9.155 1.619 0.569 0.641 0.875 0.500 CB 1.276 9 residues pruned to eliminate duplicates Z: 8 5.829 1.605 0.661 0.730 0.714 0.429 CB 0.941 8 residues pruned to eliminate duplicates Z: 6 2.374 1.461 0.117 0.441 0.600 0.400 CB 1.152 6 residues pruned to eliminate duplicates Z: 15 4.834 1.538 0.050 0.528 0.786 0.500 O 0.991 15 residues pruned to eliminate duplicates Z: 9 8.353 1.575 0.309 0.697 1.000 0.625 O 1.196 9 residues pruned to eliminate duplicates Z: 11 10.245 1.826 0.096 0.913 1.000 0.900 CB 1.145 11 residues pruned to eliminate duplicates Z: 14 8.473 1.639 0.381 0.410 0.846 0.385 O 1.349 13 residues pruned to eliminate duplicates Z: 10 16.112 1.808 0.727 0.887 1.000 0.778 CB 1.239 11 residues pruned to eliminate duplicates Z: 11 13.143 1.701 0.652 0.892 0.900 0.900 CB 1.180 11 residues pruned to eliminate duplicates Z: 15 11.497 1.832 0.555 0.532 0.929 0.571 CB 1.125 32 residues pruned to eliminate duplicates Z: 14 12.932 1.897 0.769 0.647 0.923 0.692 CB 1.009 12 residues pruned to eliminate duplicates Z: 11 9.287 1.769 0.492 0.764 1.000 0.500 CB 0.880 11 residues pruned to eliminate duplicates Z: 9 6.326 1.852 0.611 0.424 0.750 0.500 CB 1.082 9 residues pruned to eliminate duplicates Z: 14 10.116 1.818 0.630 0.551 0.923 0.692 CB 0.976 14 residues pruned to eliminate duplicates Z: 16 9.288 1.820 0.567 0.464 0.867 0.600 CB 1.006 16 residues pruned to eliminate duplicates Z: 15 10.635 1.831 0.595 0.502 0.929 0.643 CB 1.046 15 residues pruned to eliminate duplicates Z: 16 11.956 1.764 0.672 0.508 0.933 0.667 CB 1.112 15 residues pruned to eliminate duplicates Z: 6 3.727 1.621 0.669 0.274 1.000 0.600 CB 0.797 Z: 29 34.475 2.057 0.921 0.805 0.857 0.821 CB 1.474 35 residues pruned to eliminate duplicates Z: 14 5.340 1.605 0.228 0.387 0.769 0.462 N 1.101 17 residues pruned to eliminate duplicates 7 1.733 1.113 0.396 0.491 0.833 0.333 CB 0.551 ? Z: 7 3.811 1.655 0.242 0.422 0.833 0.667 CB 0.986 7 residues pruned to eliminate duplicates Z: 13 9.067 2.029 0.243 0.323 0.917 0.500 CB 1.377 12 residues pruned to eliminate duplicates Z: 7 4.784 1.711 0.252 0.429 0.833 0.500 N 1.177 7 residues pruned to eliminate duplicates Z: 18 11.422 2.029 0.229 0.392 0.882 0.588 CB 1.411 26 residues pruned to eliminate duplicates Z: 6 3.841 1.879 0.620 0.100 0.800 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 18 8.234 1.754 0.241 0.355 0.824 0.353 N 1.303 19 residues pruned to eliminate duplicates Z: 18 19.088 2.111 0.211 0.828 0.941 0.765 CB 1.449 18 residues pruned to eliminate duplicates Z: 17 13.691 1.872 0.459 0.531 0.875 0.500 CB 1.389 17 residues pruned to eliminate duplicates Z: 33 15.041 1.883 0.534 0.440 0.781 0.375 CB 1.253 33 residues pruned to eliminate duplicates Z: 14 10.385 1.927 0.415 0.471 0.769 0.462 N 1.415 14 residues pruned to eliminate duplicates Z: 19 24.599 1.842 0.708 0.857 0.944 0.778 CB 1.438 19 residues pruned to eliminate duplicates Z: 27 25.619 2.046 0.509 0.692 0.962 0.731 CB 1.419 27 residues pruned to eliminate duplicates Z: 25 23.958 2.068 0.499 0.737 0.875 0.792 CB 1.457 25 residues pruned to eliminate duplicates Z: 25 29.650 2.031 0.689 0.782 0.958 0.750 CB 1.436 25 residues pruned to eliminate duplicates Z: 26 25.900 2.004 0.515 0.750 0.960 0.840 CB 1.422 26 residues pruned to eliminate duplicates Z: 27 22.933 1.933 0.737 0.653 0.923 0.615 CB 1.258 27 residues pruned to eliminate duplicates Z: 13 20.217 2.095 0.787 0.753 0.833 0.583 CB 1.493 13 residues pruned to eliminate duplicates Z: 14 24.673 2.013 0.904 0.784 0.923 0.846 CB 1.506 14 residues pruned to eliminate duplicates Z: 13 23.137 2.164 1.121 0.752 0.917 0.667 CB 1.268 13 residues pruned to eliminate duplicates Z: 11 26.933 2.266 0.921 0.807 1.000 0.700 CB 1.498 11 residues pruned to eliminate duplicates Z: 26 32.868 2.005 0.806 0.769 0.960 0.680 CB 1.490 26 residues pruned to eliminate duplicates Z: 20 31.606 2.008 1.002 0.905 0.895 0.684 CB 1.435 19 residues pruned to eliminate duplicates Z: 21 26.832 1.925 0.875 0.851 0.850 0.650 CB 1.447 21 residues pruned to eliminate duplicates Z: 17 24.439 1.973 1.130 0.854 0.875 0.500 CB 1.227 17 residues pruned to eliminate duplicates Z: 10 7.389 1.732 0.496 0.740 0.889 0.778 CB 0.862 10 residues pruned to eliminate duplicates Z: 9 7.298 1.733 0.521 0.692 0.875 0.625 CB 0.938 9 residues pruned to eliminate duplicates Z: 8 11.732 1.889 0.593 0.773 0.857 0.571 N 1.351 8 residues pruned to eliminate duplicates Z: 7 7.880 1.744 0.864 0.752 0.833 0.667 CB 0.948 Z: 17 13.934 1.755 0.768 0.676 0.812 0.625 CB 1.175 25 residues pruned to eliminate duplicates Z: 15 12.238 1.831 0.558 0.650 0.857 0.571 CB 1.163 15 residues pruned to eliminate duplicates Z: 47 27.169 2.044 0.763 0.510 0.848 0.500 CB 1.298 47 residues pruned to eliminate duplicates Z: 19 20.010 2.037 0.768 0.569 0.889 0.778 CB 1.378 21 residues pruned to eliminate duplicates Z: 9 13.167 1.796 0.511 0.872 1.000 0.750 CB 1.250 9 residues pruned to eliminate duplicates Z: 18 8.638 1.890 0.256 0.405 0.824 0.647 CB 1.185 18 residues pruned to eliminate duplicates Z: 19 19.192 2.010 0.758 0.578 1.000 0.611 CB 1.188 22 residues pruned to eliminate duplicates Z: 8 11.423 1.797 0.536 0.854 1.000 0.857 CB 1.155 8 residues pruned to eliminate duplicates Z: 22 10.584 1.765 0.490 0.379 0.810 0.476 CB 1.234 29 residues pruned to eliminate duplicates Z: 19 17.511 2.026 0.731 0.530 0.889 0.667 CB 1.286 19 residues pruned to eliminate duplicates Z: 20 18.405 2.058 0.703 0.529 0.895 0.632 CB 1.308 20 residues pruned to eliminate duplicates Z: 20 18.285 2.014 0.784 0.550 0.789 0.632 CB 1.409 20 residues pruned to eliminate duplicates Z: 29 17.290 2.053 0.585 0.460 0.786 0.571 CB 1.332 29 residues pruned to eliminate duplicates Z: 27 17.845 1.904 0.727 0.498 0.846 0.500 CB 1.261 25 residues pruned to eliminate duplicates Z: 6 3.250 1.472 0.125 0.394 0.800 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 21 15.852 1.986 0.533 0.487 0.900 0.700 CB 1.310 22 residues pruned to eliminate duplicates Z: 22 15.793 2.029 0.686 0.363 0.857 0.524 CB 1.362 22 residues pruned to eliminate duplicates Z: 36 19.543 1.978 0.669 0.459 0.829 0.571 CB 1.260 36 residues pruned to eliminate duplicates Z: 37 19.155 1.949 0.695 0.409 0.778 0.444 CB 1.367 37 residues pruned to eliminate duplicates Z: 31 20.493 2.011 0.705 0.467 0.900 0.600 CB 1.254 31 residues pruned to eliminate duplicates Z: 26 22.407 2.130 0.741 0.517 0.880 0.600 CB 1.350 26 residues pruned to eliminate duplicates Z: 28 25.218 2.083 0.775 0.495 0.889 0.630 CB 1.485 28 residues pruned to eliminate duplicates Z: 30 20.075 2.073 0.558 0.447 0.862 0.552 CB 1.413 30 residues pruned to eliminate duplicates Z: 33 24.649 2.177 0.743 0.506 0.812 0.625 CB 1.404 33 residues pruned to eliminate duplicates Z: 35 19.180 1.904 0.751 0.398 0.853 0.559 CB 1.288 35 residues pruned to eliminate duplicates Z: 38 22.750 2.110 0.732 0.497 0.838 0.595 CB 1.225 38 residues pruned to eliminate duplicates Z: 28 20.045 2.045 0.728 0.469 0.889 0.556 CB 1.267 28 residues pruned to eliminate duplicates Z: 23 16.795 2.081 0.814 0.428 0.773 0.409 CB 1.324 23 residues pruned to eliminate duplicates Z: 39 28.037 2.117 0.906 0.521 0.816 0.526 CB 1.353 39 residues pruned to eliminate duplicates Z: 9 8.982 1.969 0.789 0.596 0.750 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 21 15.682 2.104 0.758 0.416 0.750 0.450 CB 1.379 21 residues pruned to eliminate duplicates Z: 11 13.569 2.103 0.994 0.589 0.800 0.300 CB 1.175 11 residues pruned to eliminate duplicates Z: 24 23.038 2.115 0.912 0.510 0.870 0.652 CB 1.353 24 residues pruned to eliminate duplicates Z: 15 19.830 2.111 1.169 0.611 0.857 0.429 CB 1.215 15 residues pruned to eliminate duplicates Z: 26 16.577 2.068 0.711 0.466 0.800 0.560 CB 1.212 26 residues pruned to eliminate duplicates Z: 11 19.184 2.179 0.911 0.660 0.900 0.700 CB 1.396 11 residues pruned to eliminate duplicates Z: 27 20.940 2.112 0.599 0.522 0.885 0.577 CB 1.345 39 residues pruned to eliminate duplicates Z: 12 20.492 2.199 1.126 0.601 0.909 0.545 CB 1.321 12 residues pruned to eliminate duplicates Z: 12 20.897 2.233 0.763 0.699 1.000 0.636 CB 1.334 12 residues pruned to eliminate duplicates Z: 23 23.597 2.182 0.648 0.536 0.864 0.591 CB 1.564 23 residues pruned to eliminate duplicates Z: 27 22.511 2.018 0.660 0.497 0.885 0.654 CB 1.495 27 residues pruned to eliminate duplicates Z: 25 20.635 2.089 0.647 0.483 0.875 0.625 CB 1.423 25 residues pruned to eliminate duplicates Z: 24 25.133 2.171 0.740 0.533 0.870 0.565 CB 1.544 24 residues pruned to eliminate duplicates Z: 52 30.934 2.103 0.828 0.469 0.863 0.529 CB 1.348 52 residues pruned to eliminate duplicates Z: 11 12.833 2.050 0.687 0.563 0.800 0.500 N 1.380 Z: 10 15.403 1.843 0.943 0.703 0.889 0.556 N 1.341 11 residues pruned to eliminate duplicates Z: 10 17.500 1.901 0.656 0.854 1.000 0.778 CB 1.368 10 residues pruned to eliminate duplicates Z: 9 17.375 1.862 1.062 0.790 1.000 0.750 N 1.241 9 residues pruned to eliminate duplicates Z: 10 18.867 2.106 0.885 0.617 0.889 0.556 CB 1.595 10 residues pruned to eliminate duplicates Z: 12 16.160 1.717 1.051 0.742 1.000 0.636 CB 1.114 10 residues pruned to eliminate duplicates Z: 13 14.814 1.731 0.802 0.714 0.833 0.417 CB 1.355 12 residues pruned to eliminate duplicates Z: 7 4.325 1.464 0.309 0.576 0.833 0.500 CB 1.028 7 residues pruned to eliminate duplicates Z: 11 4.680 1.541 0.299 0.332 0.900 0.600 CB 0.988 11 residues pruned to eliminate duplicates Z: 14 7.689 1.417 0.328 0.494 0.923 0.462 N 1.235 7 residues pruned to eliminate duplicates Z: 6 4.654 1.568 0.282 0.711 0.800 0.400 CB 1.069 7 residues pruned to eliminate duplicates Z: 8 3.800 1.488 0.094 0.697 0.714 0.429 CB 1.033 8 residues pruned to eliminate duplicates Z: 8 5.108 1.699 0.311 0.541 1.000 0.286 CB 0.833 Z: 12 7.240 1.597 0.335 0.613 1.000 0.455 CB 0.920 22 residues pruned to eliminate duplicates Z: 11 4.817 1.588 0.174 0.678 0.800 0.600 CB 0.867 11 residues pruned to eliminate duplicates Z: 9 4.122 1.379 0.561 0.304 0.875 0.375 N 0.962 4 residues pruned to eliminate duplicates Z: 6 3.663 1.475 0.463 0.586 1.000 0.800 CB 0.699 Z: 6 5.015 1.465 0.515 0.482 1.000 0.800 N 1.029 7 residues pruned to eliminate duplicates Z: 7 4.074 1.443 0.505 0.566 0.667 0.667 N 1.077 6 residues pruned to eliminate duplicates Z: 7 6.189 1.657 0.509 0.463 1.000 0.833 N 1.049 5 residues pruned to eliminate duplicates Z: 6 3.724 1.612 0.632 0.366 0.800 0.600 CB 0.914 Z: 12 12.444 2.177 0.416 0.407 0.909 0.636 CB 1.476 18 residues pruned to eliminate duplicates Z: 15 14.615 2.049 0.479 0.450 0.929 0.643 CB 1.462 15 residues pruned to eliminate duplicates Z: 16 14.699 2.062 0.469 0.370 1.000 0.467 CB 1.440 22 residues pruned to eliminate duplicates Z: 21 19.268 2.023 0.605 0.382 0.950 0.350 CB 1.584 31 residues pruned to eliminate duplicates Z: 6 13.161 1.895 0.538 0.813 1.000 0.600 N 1.537 6 residues pruned to eliminate duplicates Z: 12 15.714 2.199 0.699 0.383 0.909 0.636 CB 1.580 12 residues pruned to eliminate duplicates Z: 18 10.784 2.007 0.374 0.329 0.882 0.588 CB 1.296 18 residues pruned to eliminate duplicates Z: 17 11.800 2.102 0.592 0.334 0.750 0.500 CB 1.410 17 residues pruned to eliminate duplicates Z: 7 5.685 1.834 -0.060 0.698 0.833 0.500 N 1.348 Z: 12 7.099 1.637 0.133 0.600 0.818 0.455 N 1.282 7 residues pruned to eliminate duplicates Z: 8 3.840 1.843 0.216 0.693 0.857 0.857 CB 0.633 8 residues pruned to eliminate duplicates Z: 8 6.298 1.909 0.542 0.806 0.857 0.714 CB 0.722 7 residues pruned to eliminate duplicates Z: 7 7.484 1.922 0.348 0.640 0.833 0.667 CB 1.242 7 residues pruned to eliminate duplicates Z: 18 7.257 1.729 0.217 0.422 0.765 0.412 CB 1.187 13 residues pruned to eliminate duplicates Z: 11 5.895 1.701 0.403 0.392 0.800 0.500 CB 1.095 11 residues pruned to eliminate duplicates Z: 11 11.364 1.994 0.251 0.545 1.000 0.600 CB 1.379 28 residues pruned to eliminate duplicates Z: 13 6.954 1.886 0.320 0.472 0.750 0.500 CB 1.106 13 residues pruned to eliminate duplicates Z: 7 2.190 1.630 0.276 0.240 1.000 0.000 CB 0.581 7 residues pruned to eliminate duplicates Z: 16 5.924 1.766 0.327 0.341 0.800 0.267 CB 0.970 17 residues pruned to eliminate duplicates Z: 14 4.438 1.575 0.524 0.549 0.923 0.462 CB 0.530 Z: 10 6.847 1.519 0.480 0.782 0.889 0.667 CB 0.891 5 residues pruned to eliminate duplicates Z: 7 6.067 1.548 0.602 0.759 0.833 0.333 CB 0.952 7 residues pruned to eliminate duplicates Z: 10 8.648 1.652 0.694 0.606 0.889 0.556 CB 1.047 9 residues pruned to eliminate duplicates Z: 11 5.853 1.411 0.600 0.718 0.800 0.600 N 0.841 11 residues pruned to eliminate duplicates Z: 7 4.687 1.631 0.541 0.551 0.833 0.500 N 0.869 8 residues pruned to eliminate duplicates Z: 10 8.053 1.495 0.380 0.749 1.000 0.111 N 1.041 10 residues pruned to eliminate duplicates Z: 12 6.924 1.381 0.420 0.695 0.909 0.364 N 0.980 11 residues pruned to eliminate duplicates Z: 8 6.251 1.464 0.483 0.793 0.857 0.429 N 0.982 8 residues pruned to eliminate duplicates Z: 6 3.932 1.618 0.440 0.649 0.600 0.400 CB 1.094 Z: 6 5.467 1.612 0.869 0.392 0.800 0.400 N 1.137 6 residues pruned to eliminate duplicates Z: 12 10.370 2.028 0.501 0.392 0.818 0.636 CB 1.408 18 residues pruned to eliminate duplicates Z: 13 14.051 2.043 0.862 0.454 0.833 0.500 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 16.479 2.126 0.766 0.433 0.917 0.750 CB 1.482 13 residues pruned to eliminate duplicates Z: 11 13.216 2.063 0.747 0.376 0.900 0.500 CB 1.470 11 residues pruned to eliminate duplicates Z: 13 14.261 2.126 0.520 0.388 0.917 0.750 CB 1.564 13 residues pruned to eliminate duplicates Z: 15 17.679 2.189 0.536 0.407 1.000 0.571 CB 1.551 14 residues pruned to eliminate duplicates Z: 7 7.518 1.523 0.532 0.695 1.000 0.333 CB 1.100 Z: 21 30.248 2.047 0.735 0.788 1.000 0.650 CB 1.478 21 residues pruned to eliminate duplicates Z: 29 32.637 2.114 0.595 0.720 0.929 0.643 CB 1.614 29 residues pruned to eliminate duplicates Z: 24 27.390 2.171 0.559 0.706 0.957 0.478 CB 1.463 24 residues pruned to eliminate duplicates Z: 13 10.167 1.782 0.839 0.477 0.833 0.500 CB 1.100 13 residues pruned to eliminate duplicates Z: 15 17.320 2.046 0.621 0.668 0.929 0.500 CB 1.287 15 residues pruned to eliminate duplicates Z: 30 26.400 2.118 0.631 0.628 0.931 0.448 CB 1.351 30 residues pruned to eliminate duplicates Z: 14 20.214 2.050 0.600 0.698 0.923 0.462 CB 1.545 14 residues pruned to eliminate duplicates Z: 28 26.443 2.047 0.601 0.674 0.889 0.556 CB 1.488 28 residues pruned to eliminate duplicates Z: 16 17.639 1.930 0.750 0.627 0.867 0.600 CB 1.381 16 residues pruned to eliminate duplicates Z: 31 31.866 2.081 0.683 0.713 0.900 0.600 CB 1.522 31 residues pruned to eliminate duplicates Z: 21 27.459 2.226 0.627 0.733 0.900 0.600 CB 1.527 21 residues pruned to eliminate duplicates Z: 29 27.924 2.131 0.396 0.709 0.929 0.607 CB 1.580 29 residues pruned to eliminate duplicates Z: 38 32.634 2.167 0.733 0.581 0.919 0.622 CB 1.438 38 residues pruned to eliminate duplicates Z: 22 27.023 2.209 0.452 0.753 0.952 0.619 CB 1.541 22 residues pruned to eliminate duplicates Z: 25 27.530 2.199 0.721 0.616 0.917 0.542 CB 1.452 25 residues pruned to eliminate duplicates Z: 26 28.603 2.184 0.494 0.690 0.960 0.680 CB 1.534 26 residues pruned to eliminate duplicates Z: 29 30.407 2.134 0.554 0.716 0.929 0.500 CB 1.535 29 residues pruned to eliminate duplicates Z: 29 29.011 2.148 0.762 0.664 0.929 0.429 CB 1.340 29 residues pruned to eliminate duplicates Z: 48 33.763 2.154 0.763 0.596 0.872 0.447 CB 1.356 48 residues pruned to eliminate duplicates Z: 29 28.524 2.176 0.541 0.661 0.964 0.643 CB 1.436 29 residues pruned to eliminate duplicates Z: 25 21.309 2.041 0.542 0.586 0.833 0.500 CB 1.528 25 residues pruned to eliminate duplicates Z: 29 34.612 2.119 0.686 0.743 0.929 0.643 CB 1.586 29 residues pruned to eliminate duplicates Z: 37 26.196 1.993 0.733 0.546 0.861 0.556 CB 1.405 37 residues pruned to eliminate duplicates Z: 24 26.121 2.238 0.706 0.646 0.913 0.478 CB 1.364 24 residues pruned to eliminate duplicates Z: 30 31.146 2.079 0.745 0.728 0.966 0.552 CB 1.345 30 residues pruned to eliminate duplicates Z: 31 29.331 2.030 0.734 0.683 0.900 0.533 CB 1.429 31 residues pruned to eliminate duplicates 425 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 10 E: 9 F: 6 G: 6 H: 7 I: 18 J: 7 K: 34 L: 16 M: 8 N: 6 O: 43 P: 11 Q: 11 R: 15 S: 18 T: 26 U: 10 V: 16 W: 7 X: 11 Y: 15 Z: 8 Z: 65 Z: 24 CC for partial structure against native data = 22.07 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.684, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.753, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.737, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.734, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.730, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3170 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 687 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 15.177 2.058 0.751 0.863 0.800 0.600 CA 1.727 B: 6 17.613 2.066 0.552 0.886 1.000 1.000 C 1.772 6 residues pruned to eliminate duplicates C: 6 5.722 2.041 0.585 0.649 0.400 0.400 N 1.721 6 residues pruned to eliminate duplicates D: 18 35.484 2.149 0.706 0.887 1.000 0.647 CB 1.692 E: 6 4.508 1.810 0.750 0.506 0.600 0.400 N 1.054 6 residues pruned to eliminate duplicates F: 12 20.740 1.994 1.077 0.849 0.818 0.727 CB 1.368 G: 17 18.498 2.013 0.744 0.584 1.000 0.625 CB 1.216 H: 23 8.802 1.837 0.668 0.331 0.773 0.500 CB 0.954 23 residues pruned to eliminate duplicates I: 23 16.613 1.929 0.488 0.495 0.864 0.636 CB 1.436 19 residues pruned to eliminate duplicates J: 10 4.547 1.724 0.618 0.557 0.556 0.333 N 0.925 K: 16 13.079 1.955 0.679 0.383 0.800 0.533 N 1.456 L: 18 25.950 2.190 0.613 0.864 1.000 0.765 CB 1.307 M: 20 17.053 2.029 0.642 0.543 0.947 0.737 CB 1.189 20 residues pruned to eliminate duplicates N: 24 33.648 2.074 0.606 0.881 0.957 0.870 CB 1.595 O: 27 27.943 2.114 0.447 0.764 0.962 0.692 CB 1.474 18 residues pruned to eliminate duplicates P: 23 26.748 2.060 0.385 0.875 1.000 0.864 CB 1.453 23 residues pruned to eliminate duplicates Q: 20 31.649 2.061 0.643 0.898 1.000 0.579 CB 1.534 18 residues pruned to eliminate duplicates R: 20 34.809 2.098 0.735 0.925 0.947 0.842 CB 1.626 21 residues pruned to eliminate duplicates S: 7 4.497 1.909 -0.273 0.566 1.000 0.667 CB 1.240 T: 20 26.768 2.060 0.865 0.934 0.895 0.579 CB 1.246 20 residues pruned to eliminate duplicates U: 15 16.372 2.167 0.564 0.407 0.929 0.786 CB 1.533 6 residues pruned to eliminate duplicates V: 9 25.394 2.234 0.856 0.911 1.000 0.875 CB 1.535 12 residues pruned to eliminate duplicates W: 23 31.630 2.130 0.487 0.863 1.000 0.864 CB 1.562 23 residues pruned to eliminate duplicates X: 17 13.796 1.936 0.634 0.363 0.875 0.750 CB 1.443 17 residues pruned to eliminate duplicates Y: 10 19.318 2.216 0.782 0.842 0.889 0.889 CB 1.367 9 residues pruned to eliminate duplicates Z: 23 30.145 2.121 0.289 0.927 1.000 0.955 CB 1.648 23 residues pruned to eliminate duplicates Z: 15 14.650 1.944 0.640 0.445 0.929 0.643 CB 1.400 15 residues pruned to eliminate duplicates Z: 10 17.762 1.936 0.487 0.866 1.000 0.889 CB 1.505 Z: 20 37.998 2.096 0.796 0.902 1.000 0.684 CB 1.652 19 residues pruned to eliminate duplicates Z: 20 39.463 2.068 0.968 0.895 1.000 0.632 N 1.595 20 residues pruned to eliminate duplicates Z: 6 9.143 1.619 0.918 0.789 1.000 0.800 O 1.021 Z: 9 7.352 1.880 0.410 0.875 0.875 0.750 CB 0.815 Z: 22 27.841 2.124 0.222 0.925 1.000 0.952 CB 1.642 22 residues pruned to eliminate duplicates Z: 12 6.812 1.899 -0.009 0.386 0.818 0.545 CB 1.506 7 residues pruned to eliminate duplicates Z: 20 36.413 2.113 0.651 0.923 1.000 0.737 CB 1.683 20 residues pruned to eliminate duplicates Z: 6 6.123 1.880 0.351 0.764 0.800 0.600 CB 1.067 Z: 20 24.560 1.833 0.865 0.879 0.895 0.632 CB 1.336 20 residues pruned to eliminate duplicates Z: 24 23.164 2.045 0.149 0.910 0.957 0.957 CB 1.525 24 residues pruned to eliminate duplicates Z: 11 13.500 1.940 0.398 0.863 0.800 0.800 CB 1.444 11 residues pruned to eliminate duplicates Z: 32 14.477 1.872 0.646 0.468 0.774 0.419 CB 1.126 24 residues pruned to eliminate duplicates Z: 12 11.209 2.044 0.489 0.288 0.909 0.727 CB 1.550 12 residues pruned to eliminate duplicates Z: 7 4.226 1.582 0.491 0.472 0.833 0.667 CB 0.903 Z: 19 22.142 2.012 0.311 0.827 0.944 0.722 CB 1.579 19 residues pruned to eliminate duplicates Z: 8 4.415 1.769 0.900 0.368 0.714 0.571 CB 0.801 Z: 21 32.031 2.074 0.726 0.904 0.900 0.700 CB 1.584 21 residues pruned to eliminate duplicates Z: 7 4.769 1.748 0.118 0.574 0.667 0.500 N 1.391 Z: 10 6.463 1.705 0.365 0.388 0.778 0.556 CB 1.340 Z: 21 30.424 2.066 0.894 0.868 0.850 0.550 CB 1.496 21 residues pruned to eliminate duplicates Z: 20 24.968 2.053 0.350 0.837 1.000 0.632 CB 1.546 18 residues pruned to eliminate duplicates Z: 22 32.015 2.124 0.412 0.883 1.000 0.810 CB 1.685 23 residues pruned to eliminate duplicates Z: 9 7.540 2.016 0.164 0.641 0.750 0.750 CB 1.328 12 residues pruned to eliminate duplicates Z: 11 10.795 1.609 0.499 0.753 0.900 0.700 CB 1.255 Z: 10 11.992 1.849 0.681 0.545 0.778 0.444 CB 1.582 Z: 23 38.634 2.068 0.768 0.917 1.000 0.818 CB 1.589 23 residues pruned to eliminate duplicates Z: 25 29.695 2.033 0.623 0.818 0.958 0.625 CB 1.455 25 residues pruned to eliminate duplicates Z: 13 25.633 1.999 0.886 0.803 1.000 0.917 CB 1.507 12 residues pruned to eliminate duplicates Z: 12 6.456 1.846 0.661 0.263 0.727 0.545 CB 1.145 12 residues pruned to eliminate duplicates Z: 10 10.657 1.770 0.309 0.819 0.889 0.778 CB 1.308 11 residues pruned to eliminate duplicates Z: 7 6.831 1.974 -0.044 0.868 1.000 0.833 CB 1.080 Z: 12 11.405 2.008 0.461 0.487 0.909 0.545 CB 1.307 11 residues pruned to eliminate duplicates Z: 6 8.483 1.967 0.630 0.644 0.800 0.800 CA 1.293 Z: 7 6.892 2.134 0.019 0.560 1.000 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 9 6.061 1.866 0.731 0.360 0.625 0.500 CB 1.234 Z: 31 26.720 1.993 0.599 0.694 0.900 0.533 CB 1.425 29 residues pruned to eliminate duplicates Z: 8 6.960 1.898 0.498 0.337 0.714 0.571 O 1.547 6 residues pruned to eliminate duplicates Z: 20 23.945 2.079 0.474 0.898 1.000 0.737 CB 1.283 20 residues pruned to eliminate duplicates Z: 18 26.927 2.151 0.684 0.845 1.000 0.588 CB 1.340 20 residues pruned to eliminate duplicates Z: 10 8.673 1.364 0.555 0.893 1.000 1.000 O 0.979 10 residues pruned to eliminate duplicates Z: 7 5.769 1.668 0.099 0.755 0.833 0.667 O 1.228 Z: 13 11.459 1.857 0.585 0.695 0.750 0.583 CB 1.253 13 residues pruned to eliminate duplicates Z: 10 7.690 1.576 0.614 0.776 0.889 0.556 CB 0.889 10 residues pruned to eliminate duplicates Z: 21 17.006 1.933 0.473 0.663 0.850 0.700 CB 1.351 19 residues pruned to eliminate duplicates Z: 10 7.624 1.879 0.426 0.302 0.778 0.778 CB 1.521 Z: 9 10.446 1.877 0.538 0.861 1.000 1.000 CB 0.940 Z: 22 17.182 2.010 0.117 0.854 0.952 0.810 CB 1.296 22 residues pruned to eliminate duplicates Z: 8 15.026 1.836 0.625 0.861 1.000 0.714 N 1.399 7 residues pruned to eliminate duplicates Z: 9 4.771 1.782 0.406 0.807 0.875 0.625 CB 0.589 Z: 8 4.784 1.673 -0.100 0.730 0.714 0.714 CB 1.366 Z: 8 6.573 1.752 0.625 0.604 0.857 0.429 CB 0.922 Z: 19 15.990 1.977 0.359 0.686 0.944 0.667 CB 1.252 19 residues pruned to eliminate duplicates Z: 18 21.318 2.080 0.249 0.888 0.941 0.824 CB 1.524 18 residues pruned to eliminate duplicates Z: 15 4.976 1.515 0.521 0.258 0.714 0.357 CB 1.065 Z: 19 22.885 2.091 0.224 0.881 1.000 0.833 CB 1.526 19 residues pruned to eliminate duplicates Z: 21 37.936 2.107 0.916 0.885 0.950 0.650 CB 1.596 21 residues pruned to eliminate duplicates Z: 9 5.894 1.730 0.612 0.794 0.875 0.500 CB 0.660 Z: 7 5.389 1.689 -0.007 0.822 0.833 0.833 O 1.191 7 residues pruned to eliminate duplicates Z: 12 7.634 1.674 0.298 0.746 1.000 0.545 CB 0.851 10 residues pruned to eliminate duplicates Z: 23 28.415 2.052 0.315 0.877 1.000 0.818 CB 1.631 23 residues pruned to eliminate duplicates Z: 7 5.245 1.645 0.282 0.604 0.833 0.667 N 1.104 Z: 23 24.587 1.973 0.709 0.851 0.864 0.545 CB 1.332 23 residues pruned to eliminate duplicates Z: 8 5.579 1.937 1.001 0.887 1.000 0.857 CB 0.392 6 residues pruned to eliminate duplicates Z: 8 5.242 1.805 0.234 0.816 0.857 0.857 CB 0.789 17 residues pruned to eliminate duplicates Z: 14 14.295 2.057 0.586 0.449 0.846 0.462 N 1.513 12 residues pruned to eliminate duplicates Z: 12 13.804 1.667 0.770 0.800 1.000 0.545 CB 1.085 11 residues pruned to eliminate duplicates Z: 9 6.055 2.012 0.870 0.518 0.875 0.500 CB 0.639 9 residues pruned to eliminate duplicates Z: 12 8.306 1.694 -0.031 0.718 1.000 0.727 O 1.253 Z: 12 8.628 2.104 0.890 0.402 0.818 0.545 CB 0.886 5 residues pruned to eliminate duplicates Z: 10 15.592 2.150 0.841 0.847 0.889 0.556 CB 1.096 10 residues pruned to eliminate duplicates Z: 10 7.143 1.496 0.250 0.746 0.889 0.778 N 1.150 8 residues pruned to eliminate duplicates Z: 6 6.355 1.650 0.412 0.513 1.000 0.400 CB 1.205 Z: 27 26.981 2.141 0.589 0.742 0.885 0.615 CB 1.416 27 residues pruned to eliminate duplicates Z: 6 7.918 1.899 0.508 0.652 0.800 0.600 CB 1.341 6 residues pruned to eliminate duplicates Z: 24 33.472 2.090 0.776 0.873 0.957 0.739 CB 1.432 24 residues pruned to eliminate duplicates Z: 9 4.620 1.493 0.896 0.338 0.625 0.500 CB 1.101 Z: 13 11.310 1.778 0.546 0.720 0.917 0.833 CB 1.062 13 residues pruned to eliminate duplicates Z: 8 8.210 1.884 0.321 0.417 0.857 0.143 N 1.587 Z: 19 21.507 2.117 0.748 0.486 0.944 0.444 CB 1.472 24 residues pruned to eliminate duplicates Z: 11 17.305 2.045 0.751 0.695 0.800 0.700 CB 1.600 11 residues pruned to eliminate duplicates Z: 22 22.047 1.933 0.263 0.889 1.000 0.714 CB 1.419 22 residues pruned to eliminate duplicates Z: 9 14.356 1.995 0.531 0.764 1.000 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 6 4.117 1.404 0.200 0.460 1.000 0.600 N 1.138 Z: 21 9.114 1.650 0.424 0.254 0.950 0.400 CB 1.211 21 residues pruned to eliminate duplicates Z: 8 4.904 1.836 0.248 0.549 0.571 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 9 4.995 1.823 0.477 0.269 0.750 0.375 CB 1.137 Z: 10 15.855 2.228 0.661 0.825 0.778 0.778 CB 1.385 10 residues pruned to eliminate duplicates Z: 10 6.671 2.113 0.148 0.877 1.000 0.889 CB 0.666 8 residues pruned to eliminate duplicates Z: 13 8.138 1.998 0.192 0.452 0.750 0.417 CB 1.383 13 residues pruned to eliminate duplicates Z: 8 3.945 1.572 -0.023 0.547 0.714 0.429 N 1.298 Z: 15 16.315 2.009 0.740 0.562 0.857 0.714 CB 1.371 15 residues pruned to eliminate duplicates Z: 9 6.797 1.812 0.757 0.451 0.875 0.500 CB 0.907 5 residues pruned to eliminate duplicates Z: 12 10.717 1.775 0.274 0.658 0.909 0.636 O 1.357 11 residues pruned to eliminate duplicates Z: 6 7.513 1.873 0.502 0.743 1.000 0.800 CB 0.960 Z: 10 8.887 1.774 0.384 0.779 0.778 0.444 CB 1.213 Z: 12 20.494 2.081 0.845 0.879 0.909 0.636 CB 1.284 12 residues pruned to eliminate duplicates Z: 17 20.918 1.992 0.292 0.869 0.938 0.875 CB 1.583 17 residues pruned to eliminate duplicates Z: 9 6.531 1.479 0.281 0.749 0.875 0.750 CB 1.115 9 residues pruned to eliminate duplicates Z: 7 4.138 1.784 0.430 0.407 0.667 0.500 CB 1.095 Z: 8 4.352 1.743 0.331 0.316 0.714 0.571 N 1.217 Z: 11 5.003 1.839 0.332 0.852 0.900 0.900 CB 0.531 11 residues pruned to eliminate duplicates Z: 6 15.122 2.036 0.669 0.796 1.000 0.600 CB 1.535 6 residues pruned to eliminate duplicates 6 1.807 1.385 0.606 0.612 0.600 0.600 CB 0.545 ? Z: 14 4.421 1.587 0.471 0.347 0.692 0.385 CB 0.895 Z: 13 10.752 1.805 0.574 0.691 0.917 0.667 CB 1.001 13 residues pruned to eliminate duplicates Z: 19 29.413 2.104 0.398 0.941 1.000 0.944 CB 1.635 19 residues pruned to eliminate duplicates Z: 8 9.273 1.968 0.437 0.502 0.857 0.714 CB 1.443 8 residues pruned to eliminate duplicates Z: 10 9.386 1.664 0.557 0.839 1.000 0.333 CB 0.902 4 residues pruned to eliminate duplicates Z: 12 15.782 1.929 0.260 0.906 0.909 0.818 CB 1.532 12 residues pruned to eliminate duplicates 6 1.010 1.360 0.344 0.402 0.600 0.400 O 0.457 ? Z: 12 4.416 1.736 0.591 0.299 0.545 0.273 CB 1.107 Z: 8 5.378 1.795 0.098 0.407 1.000 0.143 CB 1.137 Z: 23 26.366 2.018 0.765 0.639 0.955 0.682 CB 1.451 23 residues pruned to eliminate duplicates Z: 10 5.371 1.547 0.218 0.740 0.778 0.778 CB 0.986 10 residues pruned to eliminate duplicates Z: 8 4.728 1.769 0.355 0.305 0.857 0.286 CB 1.081 Z: 6 2.398 1.877 0.170 0.525 0.800 0.600 CB 0.596 7 residues pruned to eliminate duplicates Z: 20 10.900 1.785 0.574 0.504 0.842 0.632 CB 1.053 20 residues pruned to eliminate duplicates Z: 18 24.639 2.180 0.318 0.855 1.000 0.765 CB 1.534 18 residues pruned to eliminate duplicates Z: 9 3.726 1.698 0.288 0.521 0.625 0.375 CB 0.943 Z: 9 2.991 1.721 0.336 0.186 0.625 0.500 CB 1.072 Z: 11 11.357 1.744 0.430 0.889 1.000 0.900 CB 1.036 10 residues pruned to eliminate duplicates Z: 7 5.148 1.468 0.651 0.731 0.833 0.667 CB 0.846 Z: 7 6.479 1.990 0.448 0.768 0.833 0.667 CB 0.869 13 residues pruned to eliminate duplicates Z: 13 15.145 2.149 0.562 0.492 0.917 0.500 CB 1.433 13 residues pruned to eliminate duplicates Z: 10 8.852 1.821 0.203 0.787 1.000 0.778 CB 1.046 10 residues pruned to eliminate duplicates Z: 9 8.315 1.844 0.559 0.759 0.875 0.625 CB 0.929 9 residues pruned to eliminate duplicates Z: 17 32.012 2.196 0.732 0.831 0.938 0.812 CB 1.687 17 residues pruned to eliminate duplicates Z: 9 5.519 1.825 0.505 0.670 0.875 0.625 CB 0.694 Z: 7 8.881 1.583 0.627 0.797 1.000 0.667 CB 1.085 Z: 7 2.501 1.698 0.318 0.506 0.500 0.333 N 0.907 Z: 26 24.810 2.142 0.540 0.671 0.920 0.720 CB 1.396 26 residues pruned to eliminate duplicates Z: 6 3.446 1.547 0.352 0.620 0.800 0.600 CB 0.823 Z: 32 26.289 1.918 0.782 0.679 0.903 0.613 CB 1.297 32 residues pruned to eliminate duplicates Z: 12 10.682 1.773 0.470 0.789 0.727 0.455 N 1.318 6 residues pruned to eliminate duplicates Z: 10 4.923 1.737 0.638 0.258 0.889 0.444 CB 0.856 Z: 7 8.435 1.525 0.460 0.880 1.000 1.000 N 1.121 Z: 6 6.457 1.663 0.172 0.668 1.000 0.800 CB 1.268 6 residues pruned to eliminate duplicates Z: 12 7.709 1.684 0.024 0.610 0.909 0.636 O 1.335 12 residues pruned to eliminate duplicates Z: 8 9.903 1.847 0.681 0.895 1.000 0.857 CB 0.864 18 residues pruned to eliminate duplicates Z: 12 14.824 2.221 0.530 0.444 0.818 0.636 CB 1.703 12 residues pruned to eliminate duplicates Z: 7 2.266 1.296 0.418 0.504 0.833 0.500 CB 0.602 Z: 8 10.327 1.880 0.734 0.838 1.000 0.714 CB 0.895 Z: 7 4.195 1.518 0.315 0.336 1.000 0.333 CB 1.026 Z: 6 5.668 1.682 0.191 0.633 1.000 0.800 N 1.117 Z: 20 32.295 2.083 1.158 0.878 0.947 0.368 CB 1.262 20 residues pruned to eliminate duplicates Z: 11 7.948 1.802 0.445 0.522 0.900 0.500 CB 1.049 Z: 9 5.227 1.422 0.197 0.499 1.000 0.625 CB 1.086 Z: 9 4.577 1.639 0.161 0.468 0.875 0.500 CB 1.004 Z: 8 4.133 1.730 0.300 0.761 0.857 0.714 CB 0.643 Z: 6 3.351 1.517 0.621 0.407 0.800 0.400 CB 0.840 Z: 7 5.238 1.447 0.104 0.656 1.000 0.667 CB 1.158 Z: 11 5.131 1.525 0.559 0.307 0.800 0.300 N 1.057 Z: 13 11.191 1.639 0.636 0.867 1.000 0.750 CB 0.882 10 residues pruned to eliminate duplicates Z: 7 2.723 1.413 0.062 0.211 0.833 0.667 CB 1.251 Z: 14 7.711 1.699 0.988 0.550 0.692 0.462 CB 0.871 22 residues pruned to eliminate duplicates Z: 9 2.789 1.587 0.208 0.297 0.625 0.250 CB 1.033 Z: 8 5.470 1.613 0.651 0.614 0.857 0.714 CB 0.813 Z: 11 8.953 1.928 0.449 0.490 0.800 0.500 N 1.280 11 residues pruned to eliminate duplicates Z: 8 7.618 1.791 0.470 0.359 0.857 0.286 CB 1.485 Z: 15 16.641 1.728 0.892 0.884 1.000 0.571 CB 0.983 13 residues pruned to eliminate duplicates Z: 8 5.514 1.836 0.687 0.398 0.571 0.286 N 1.311 8 residues pruned to eliminate duplicates Z: 16 9.890 1.566 0.675 0.807 0.933 0.467 CB 0.798 16 residues pruned to eliminate duplicates Z: 10 6.599 1.539 0.408 0.412 1.000 0.444 CB 1.113 Z: 10 9.448 1.544 0.948 0.834 0.889 0.778 CB 0.883 10 residues pruned to eliminate duplicates Z: 6 2.019 1.619 -0.101 0.441 0.600 0.400 CB 1.098 Z: 6 4.947 1.588 0.932 0.400 0.800 0.600 CB 1.001 Z: 7 2.178 1.923 0.478 0.699 1.000 0.667 CB 0.261 Z: 7 2.492 1.460 1.287 0.335 0.667 0.500 CB 0.547 Z: 7 8.563 1.930 0.337 0.835 1.000 0.833 CB 1.015 7 residues pruned to eliminate duplicates Z: 7 4.388 1.562 0.457 0.336 0.833 0.333 O 1.131 Z: 6 2.923 1.306 0.690 0.381 0.800 0.400 C 0.841 Z: 8 4.858 1.271 0.222 0.831 1.000 0.857 CB 0.889 Z: 7 5.835 1.376 0.257 0.774 1.000 0.667 O 1.081 7 residues pruned to eliminate duplicates Z: 7 3.318 1.714 0.059 0.461 0.833 0.667 N 0.932 Z: 6 4.151 1.923 0.566 0.669 0.800 0.800 CB 0.659 Z: 14 18.184 2.029 0.426 0.756 1.000 0.846 N 1.388 14 residues pruned to eliminate duplicates 6 1.540 1.534 0.394 0.500 0.800 0.600 CB 0.402 ? Z: 9 3.742 1.361 0.474 0.583 0.750 0.500 N 0.812 Z: 28 23.131 2.079 0.598 0.623 0.926 0.667 CB 1.289 28 residues pruned to eliminate duplicates Z: 9 7.428 1.500 0.958 0.404 0.875 0.625 CB 1.131 9 residues pruned to eliminate duplicates Z: 11 2.549 1.458 0.408 0.261 0.700 0.400 CB 0.737 4 residues pruned to eliminate duplicates Z: 14 11.519 1.659 0.483 0.693 0.846 0.538 CB 1.286 12 residues pruned to eliminate duplicates Z: 35 18.447 1.993 0.590 0.345 0.794 0.588 CB 1.488 35 residues pruned to eliminate duplicates Z: 9 3.278 1.872 0.348 0.685 0.750 0.500 CB 0.517 Z: 10 18.290 2.325 0.854 0.359 0.889 0.667 CB 1.853 10 residues pruned to eliminate duplicates Z: 16 15.173 1.957 0.347 0.681 0.933 0.800 CB 1.348 16 residues pruned to eliminate duplicates Z: 6 6.151 1.556 0.598 0.752 1.000 0.600 CB 0.883 6 residues pruned to eliminate duplicates Z: 10 3.594 1.743 0.011 0.338 0.889 0.333 CB 0.912 Z: 8 4.686 1.560 0.497 0.324 0.857 0.571 CB 1.074 Z: 14 16.031 1.717 0.757 0.876 1.000 0.538 CB 1.071 15 residues pruned to eliminate duplicates Z: 9 3.302 1.228 0.302 0.796 1.000 0.875 CB 0.563 8 residues pruned to eliminate duplicates Z: 16 7.794 1.917 0.265 0.303 0.800 0.467 CB 1.292 Z: 10 4.937 1.653 0.794 0.805 1.000 0.667 CB 0.425 14 residues pruned to eliminate duplicates Z: 8 11.340 1.841 0.397 0.744 1.000 0.571 CB 1.340 7 residues pruned to eliminate duplicates Z: 7 2.397 1.346 0.264 0.271 0.833 0.667 CB 0.895 Z: 8 5.195 1.733 0.071 0.514 1.000 0.571 CB 1.043 7 residues pruned to eliminate duplicates Z: 16 4.080 1.449 0.156 0.373 0.667 0.400 O 1.081 Z: 6 3.327 1.551 0.220 0.548 0.800 0.400 O 0.938 6 residues pruned to eliminate duplicates Z: 7 6.403 1.750 0.913 0.657 0.833 0.667 CB 0.810 7 residues pruned to eliminate duplicates Z: 8 5.756 1.433 0.324 0.833 1.000 0.857 CB 0.860 Z: 14 13.125 1.751 0.733 0.848 0.923 0.615 CB 0.964 14 residues pruned to eliminate duplicates Z: 10 6.023 1.316 0.643 0.771 0.889 0.667 CB 0.822 10 residues pruned to eliminate duplicates Z: 31 16.872 1.865 0.510 0.537 0.833 0.700 CB 1.266 35 residues pruned to eliminate duplicates Z: 9 6.325 1.533 0.256 0.834 0.750 0.500 CA 1.161 7 residues pruned to eliminate duplicates Z: 8 2.510 1.556 0.673 0.209 0.714 0.571 CB 0.720 Z: 6 2.894 1.418 0.582 0.291 0.800 0.800 CB 0.912 Z: 7 13.325 1.948 0.594 0.670 1.000 0.500 CA 1.498 7 residues pruned to eliminate duplicates Z: 8 3.640 1.396 0.260 0.344 0.857 0.286 CB 1.081 Z: 12 8.361 1.669 0.588 0.831 1.000 0.727 CB 0.714 12 residues pruned to eliminate duplicates Z: 9 3.971 1.368 0.094 0.669 0.750 0.625 CB 1.070 Z: 11 5.857 1.704 0.314 0.515 0.800 0.700 CB 1.018 25 residues pruned to eliminate duplicates Z: 11 4.289 1.848 0.476 0.127 0.600 0.400 CB 1.323 11 residues pruned to eliminate duplicates Z: 17 9.503 1.933 0.476 0.402 0.812 0.625 CB 1.136 17 residues pruned to eliminate duplicates Z: 7 3.117 1.458 0.128 0.392 0.833 0.500 CB 1.041 Z: 10 3.099 1.582 0.280 0.261 0.667 0.333 CB 1.006 Z: 6 3.441 1.543 0.412 0.414 0.600 0.400 C 1.287 Z: 6 3.140 1.518 0.224 0.479 0.800 0.800 CB 0.965 Z: 9 5.143 1.363 0.302 0.838 0.875 0.750 N 0.875 9 residues pruned to eliminate duplicates Z: 6 3.486 1.645 0.081 0.427 1.000 0.800 N 0.946 Z: 20 28.343 2.075 0.702 0.792 1.000 0.737 CB 1.425 20 residues pruned to eliminate duplicates Z: 9 5.068 1.686 0.033 0.285 1.000 0.375 N 1.310 Z: 25 26.032 1.930 0.943 0.692 0.875 0.833 CB 1.358 25 residues pruned to eliminate duplicates Z: 8 3.525 1.639 0.312 0.496 0.714 0.571 CB 0.871 Z: 8 5.356 1.702 0.567 0.354 0.857 0.571 O 1.036 10 residues pruned to eliminate duplicates Z: 16 16.171 1.862 0.624 0.607 0.867 0.733 CB 1.439 16 residues pruned to eliminate duplicates Z: 19 22.597 2.164 0.508 0.625 1.000 0.667 CB 1.451 19 residues pruned to eliminate duplicates Z: 12 3.662 1.798 0.371 0.268 0.636 0.364 CB 0.916 Z: 6 2.968 1.300 0.299 0.419 0.800 0.600 N 1.069 Using tripeptides from previous cycle as seeds Z: 6 8.974 2.047 0.334 0.776 0.800 0.800 CB 1.440 Z: 6 7.564 1.990 0.196 0.750 0.800 0.600 CB 1.421 6 residues pruned to eliminate duplicates Z: 10 6.338 1.706 0.159 0.450 1.000 0.444 CB 1.124 7 residues pruned to eliminate duplicates Z: 11 5.952 1.598 0.171 0.475 0.800 0.500 N 1.290 10 residues pruned to eliminate duplicates Z: 19 14.295 1.793 0.681 0.500 0.833 0.556 CB 1.342 26 residues pruned to eliminate duplicates Z: 6 2.828 1.294 0.570 0.407 0.800 0.200 C 0.858 Z: 11 9.412 1.778 0.231 0.754 1.000 0.400 CB 1.084 11 residues pruned to eliminate duplicates Z: 14 10.155 1.711 0.563 0.673 0.846 0.538 CB 1.061 13 residues pruned to eliminate duplicates Z: 11 10.410 1.781 0.489 0.740 1.000 0.700 CB 1.001 12 residues pruned to eliminate duplicates Z: 11 11.223 1.768 0.343 0.859 1.000 0.700 CB 1.100 11 residues pruned to eliminate duplicates Z: 11 8.660 1.665 0.410 0.764 0.800 0.800 CB 1.153 11 residues pruned to eliminate duplicates Z: 11 7.803 1.778 0.549 0.655 0.700 0.600 CB 1.109 11 residues pruned to eliminate duplicates Z: 6 5.860 2.015 -0.039 0.692 0.800 0.800 CB 1.419 6 residues pruned to eliminate duplicates Z: 12 10.182 1.733 0.199 0.815 0.909 0.818 CB 1.235 11 residues pruned to eliminate duplicates Z: 16 12.401 1.664 0.417 0.859 1.000 0.867 CB 1.000 14 residues pruned to eliminate duplicates Z: 12 8.271 1.666 0.407 0.876 1.000 0.818 CB 0.773 12 residues pruned to eliminate duplicates Z: 14 9.638 1.722 0.368 0.693 0.923 0.692 CB 1.030 14 residues pruned to eliminate duplicates Z: 6 3.915 1.592 0.455 0.343 0.800 0.800 CA 1.121 6 residues pruned to eliminate duplicates Z: 6 2.799 1.375 0.417 0.318 0.800 0.200 CB 0.982 Z: 6 5.593 1.806 0.038 0.659 1.000 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 7 5.316 1.853 0.134 0.315 1.000 0.333 O 1.267 7 residues pruned to eliminate duplicates Z: 8 7.287 1.859 0.097 0.522 0.857 0.571 N 1.542 8 residues pruned to eliminate duplicates Z: 16 14.171 1.654 0.546 0.823 0.933 0.667 CB 1.159 19 residues pruned to eliminate duplicates Z: 11 14.049 1.768 0.695 0.695 1.000 0.700 CB 1.240 11 residues pruned to eliminate duplicates Z: 13 12.683 1.797 0.593 0.710 0.917 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 11 15.568 1.813 0.625 0.804 1.000 0.800 CB 1.281 11 residues pruned to eliminate duplicates Z: 13 12.998 1.740 0.621 0.647 0.917 0.750 CB 1.265 13 residues pruned to eliminate duplicates Z: 9 5.996 1.755 0.436 0.399 0.750 0.500 N 1.248 9 residues pruned to eliminate duplicates Z: 17 9.226 1.876 0.421 0.421 0.688 0.250 N 1.367 17 residues pruned to eliminate duplicates Z: 9 6.228 1.983 0.515 0.531 0.500 0.375 CB 1.422 9 residues pruned to eliminate duplicates Z: 9 3.821 1.749 0.555 0.484 0.375 0.250 CB 1.345 9 residues pruned to eliminate duplicates Z: 10 5.682 1.833 0.629 0.430 0.556 0.444 CB 1.228 10 residues pruned to eliminate duplicates Z: 20 11.548 1.891 0.420 0.497 0.737 0.421 CB 1.342 20 residues pruned to eliminate duplicates Z: 20 14.948 1.878 0.315 0.638 0.947 0.684 CB 1.288 20 residues pruned to eliminate duplicates Z: 17 14.734 2.032 0.427 0.551 0.875 0.688 CB 1.381 19 residues pruned to eliminate duplicates Z: 6 2.337 1.361 0.274 0.485 0.800 0.400 O 0.765 6 residues pruned to eliminate duplicates Z: 22 13.933 1.907 0.479 0.684 0.762 0.619 CB 1.195 25 residues pruned to eliminate duplicates Z: 7 7.076 1.617 0.878 0.570 1.000 0.500 CB 0.889 7 residues pruned to eliminate duplicates Z: 16 14.680 1.970 0.481 0.681 0.933 0.800 CB 1.179 16 residues pruned to eliminate duplicates Z: 13 15.060 1.913 0.434 0.741 1.000 0.750 CB 1.277 13 residues pruned to eliminate duplicates Z: 15 12.155 1.904 0.564 0.659 0.857 0.714 CB 1.098 15 residues pruned to eliminate duplicates Z: 23 17.175 1.863 0.570 0.481 0.909 0.591 CB 1.404 23 residues pruned to eliminate duplicates Z: 17 17.851 2.032 0.515 0.680 0.938 0.750 CB 1.311 21 residues pruned to eliminate duplicates Z: 6 2.583 1.639 -0.002 0.277 1.000 0.600 CB 0.909 6 residues pruned to eliminate duplicates Z: 18 15.019 1.956 0.431 0.658 0.941 0.647 CB 1.194 15 residues pruned to eliminate duplicates Z: 14 10.384 1.741 0.523 0.755 0.846 0.692 CB 1.023 14 residues pruned to eliminate duplicates Z: 14 13.704 1.751 0.551 0.820 0.923 0.692 CB 1.149 14 residues pruned to eliminate duplicates Z: 8 7.715 1.674 0.769 0.678 0.714 0.714 N 1.170 8 residues pruned to eliminate duplicates Z: 12 9.588 1.735 0.878 0.696 0.909 0.455 CB 0.816 12 residues pruned to eliminate duplicates Z: 13 14.541 1.819 0.766 0.837 0.833 0.583 N 1.173 13 residues pruned to eliminate duplicates Z: 14 15.319 1.734 0.703 0.825 1.000 0.769 CB 1.086 14 residues pruned to eliminate duplicates Z: 15 14.448 1.721 0.830 0.813 0.857 0.643 CB 1.089 15 residues pruned to eliminate duplicates Z: 11 10.513 1.712 0.638 0.604 0.900 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 10 11.689 1.789 0.654 0.704 0.889 0.556 N 1.230 10 residues pruned to eliminate duplicates Z: 10 13.283 1.911 0.644 0.772 0.889 0.333 N 1.247 10 residues pruned to eliminate duplicates Z: 8 7.623 1.682 0.716 0.626 0.857 0.286 N 1.034 8 residues pruned to eliminate duplicates Z: 14 11.012 1.629 0.754 0.729 0.769 0.462 N 1.131 14 residues pruned to eliminate duplicates Z: 16 6.677 1.557 0.363 0.544 0.733 0.200 CB 1.061 16 residues pruned to eliminate duplicates Z: 12 9.012 1.732 0.614 0.535 0.818 0.455 N 1.148 12 residues pruned to eliminate duplicates Z: 9 3.980 1.577 0.193 0.342 0.750 0.250 CB 1.184 Z: 7 7.050 1.435 0.459 0.673 1.000 0.333 CB 1.172 14 residues pruned to eliminate duplicates Z: 6 6.102 1.482 0.413 0.633 1.000 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 6 6.199 1.536 0.476 0.525 1.000 0.600 N 1.193 6 residues pruned to eliminate duplicates Z: 7 3.132 1.591 0.642 0.148 0.833 0.167 CB 0.907 7 residues pruned to eliminate duplicates Z: 6 4.628 1.479 0.940 0.297 0.800 0.600 N 1.131 7 residues pruned to eliminate duplicates Z: 9 6.150 1.583 0.798 0.373 0.750 0.250 CB 1.167 9 residues pruned to eliminate duplicates Z: 14 10.613 1.963 0.844 0.489 0.923 0.462 CB 0.891 14 residues pruned to eliminate duplicates Z: 6 10.089 1.594 1.063 0.664 1.000 0.400 N 1.178 5 residues pruned to eliminate duplicates Z: 7 4.835 1.746 1.000 0.380 0.500 0.000 O 1.284 7 residues pruned to eliminate duplicates Z: 32 17.012 1.952 0.487 0.439 0.871 0.452 CB 1.288 34 residues pruned to eliminate duplicates Z: 25 29.450 2.050 0.352 0.889 1.000 0.917 CB 1.561 25 residues pruned to eliminate duplicates Z: 29 18.525 1.975 0.246 0.556 0.893 0.714 CB 1.509 29 residues pruned to eliminate duplicates Z: 25 13.923 1.981 0.251 0.474 0.833 0.458 CB 1.413 25 residues pruned to eliminate duplicates Z: 16 19.395 1.996 0.219 0.817 1.000 0.867 CB 1.562 16 residues pruned to eliminate duplicates Z: 17 18.630 2.087 0.354 0.713 0.938 0.750 CB 1.450 17 residues pruned to eliminate duplicates Z: 17 13.249 2.005 0.429 0.669 0.812 0.625 CB 1.217 17 residues pruned to eliminate duplicates Z: 20 32.208 2.155 0.644 0.858 0.947 0.842 CB 1.621 20 residues pruned to eliminate duplicates Z: 27 18.826 1.998 0.515 0.591 0.846 0.692 CB 1.320 27 residues pruned to eliminate duplicates Z: 20 14.475 1.803 0.637 0.513 0.789 0.526 CB 1.408 20 residues pruned to eliminate duplicates Z: 22 38.737 2.131 0.723 0.879 1.000 0.905 CB 1.669 22 residues pruned to eliminate duplicates Z: 19 30.853 2.081 0.914 0.830 0.944 0.778 N 1.453 19 residues pruned to eliminate duplicates Z: 20 24.266 2.106 0.744 0.676 0.895 0.579 CB 1.440 20 residues pruned to eliminate duplicates Z: 21 25.077 2.030 0.600 0.725 0.950 0.650 CB 1.483 21 residues pruned to eliminate duplicates Z: 22 23.352 2.058 0.807 0.691 0.762 0.571 N 1.509 22 residues pruned to eliminate duplicates Z: 15 20.150 2.043 0.909 0.636 0.786 0.643 CB 1.548 15 residues pruned to eliminate duplicates Z: 23 33.179 2.058 0.850 0.827 0.909 0.682 N 1.540 23 residues pruned to eliminate duplicates Z: 22 24.108 2.024 0.825 0.697 0.857 0.619 CB 1.388 22 residues pruned to eliminate duplicates Z: 21 15.233 1.899 0.527 0.534 0.850 0.450 CB 1.336 21 residues pruned to eliminate duplicates Z: 20 25.739 2.119 0.785 0.782 0.842 0.737 N 1.446 20 residues pruned to eliminate duplicates Z: 22 35.933 2.094 0.829 0.829 1.000 0.667 CB 1.541 22 residues pruned to eliminate duplicates Z: 13 22.068 2.014 0.886 0.777 0.917 0.500 CB 1.433 13 residues pruned to eliminate duplicates Z: 23 31.753 2.027 0.894 0.892 0.909 0.409 CB 1.393 23 residues pruned to eliminate duplicates Z: 9 14.834 1.848 0.620 0.672 1.000 0.625 CA 1.496 9 residues pruned to eliminate duplicates Z: 12 18.351 2.015 0.603 0.766 0.909 0.636 CB 1.488 12 residues pruned to eliminate duplicates Z: 21 39.707 2.218 0.718 0.914 1.000 0.750 CB 1.647 21 residues pruned to eliminate duplicates Z: 10 4.567 1.543 0.216 0.563 0.667 0.222 N 1.144 10 residues pruned to eliminate duplicates Z: 11 7.464 1.536 0.590 0.567 0.800 0.400 N 1.132 11 residues pruned to eliminate duplicates Z: 9 9.515 1.555 0.590 0.711 0.875 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 9 10.016 1.624 0.586 0.674 0.875 0.500 N 1.339 10 residues pruned to eliminate duplicates Z: 10 8.214 1.545 0.449 0.745 0.778 0.778 N 1.263 9 residues pruned to eliminate duplicates Z: 9 5.758 1.535 0.281 0.760 0.750 0.500 N 1.095 9 residues pruned to eliminate duplicates Z: 12 10.407 1.734 0.263 0.641 0.909 0.636 O 1.381 12 residues pruned to eliminate duplicates Z: 7 3.630 1.553 0.225 0.431 0.833 0.500 O 1.004 7 residues pruned to eliminate duplicates Z: 13 9.211 1.698 0.312 0.521 0.917 0.667 CB 1.275 13 residues pruned to eliminate duplicates Z: 12 11.427 1.764 0.246 0.677 1.000 0.727 O 1.333 13 residues pruned to eliminate duplicates Z: 12 9.083 1.738 0.327 0.839 0.909 0.727 CB 0.976 12 residues pruned to eliminate duplicates Z: 9 11.282 1.823 0.310 0.902 1.000 0.750 CB 1.192 9 residues pruned to eliminate duplicates Z: 16 9.293 1.787 0.349 0.607 0.800 0.533 CB 1.124 16 residues pruned to eliminate duplicates Z: 13 7.719 1.875 0.540 0.515 0.833 0.667 CB 0.912 13 residues pruned to eliminate duplicates Z: 14 14.521 1.960 0.551 0.674 0.923 0.769 CB 1.223 20 residues pruned to eliminate duplicates Z: 11 8.548 1.710 0.370 0.797 1.000 0.800 CB 0.890 11 residues pruned to eliminate duplicates Z: 13 7.848 1.899 0.614 0.362 0.667 0.333 CB 1.286 13 residues pruned to eliminate duplicates Z: 12 11.967 1.994 0.723 0.565 0.818 0.364 CB 1.206 13 residues pruned to eliminate duplicates Z: 10 14.847 1.959 0.706 0.777 1.000 0.778 CB 1.160 10 residues pruned to eliminate duplicates Z: 10 5.909 1.738 0.351 0.436 0.778 0.444 CB 1.152 9 residues pruned to eliminate duplicates Z: 14 12.030 1.928 0.396 0.615 1.000 0.615 CB 1.111 14 residues pruned to eliminate duplicates Z: 14 7.735 1.845 0.594 0.332 0.615 0.385 CB 1.424 14 residues pruned to eliminate duplicates Z: 21 6.688 1.604 0.497 0.247 0.700 0.350 CB 1.191 15 residues pruned to eliminate duplicates Z: 6 3.572 1.470 0.306 0.424 1.000 0.200 N 0.900 4 residues pruned to eliminate duplicates Z: 6 4.343 1.554 0.271 0.416 1.000 0.600 O 1.074 16 residues pruned to eliminate duplicates Z: 7 5.820 1.457 0.734 0.485 1.000 0.833 N 0.954 Z: 6 4.875 1.728 0.275 0.426 0.800 0.400 O 1.336 6 residues pruned to eliminate duplicates Z: 19 11.614 1.922 0.389 0.384 0.889 0.722 CB 1.305 25 residues pruned to eliminate duplicates Z: 8 3.191 1.530 0.348 0.374 0.714 0.429 CB 0.937 Z: 6 3.291 1.901 -0.104 0.321 0.800 0.200 CB 1.315 7 residues pruned to eliminate duplicates Z: 21 26.622 2.084 0.418 0.853 1.000 0.700 CB 1.489 21 residues pruned to eliminate duplicates Z: 22 14.501 1.895 0.531 0.509 0.857 0.619 CB 1.262 26 residues pruned to eliminate duplicates Z: 18 21.704 2.035 0.539 0.870 0.941 0.882 CB 1.304 18 residues pruned to eliminate duplicates Z: 23 22.140 1.964 0.542 0.635 0.955 0.727 CB 1.437 23 residues pruned to eliminate duplicates Z: 9 17.363 1.937 0.626 0.805 1.000 0.875 CB 1.494 9 residues pruned to eliminate duplicates Z: 25 28.513 2.139 0.684 0.721 0.917 0.792 CB 1.444 25 residues pruned to eliminate duplicates Z: 25 25.867 2.097 0.547 0.691 0.958 0.542 CB 1.426 25 residues pruned to eliminate duplicates Z: 25 30.640 1.980 0.715 0.755 0.958 0.583 CB 1.531 29 residues pruned to eliminate duplicates Z: 20 34.668 2.095 0.752 0.870 1.000 0.842 CB 1.581 20 residues pruned to eliminate duplicates Z: 26 30.411 2.089 0.669 0.727 0.960 0.680 CB 1.480 26 residues pruned to eliminate duplicates Z: 25 31.022 2.051 0.993 0.703 0.917 0.542 CB 1.404 21 residues pruned to eliminate duplicates Z: 19 38.692 2.180 0.720 0.914 1.000 0.722 CB 1.720 33 residues pruned to eliminate duplicates Z: 21 38.764 2.066 0.963 0.920 1.000 0.800 CB 1.505 21 residues pruned to eliminate duplicates Z: 20 36.988 2.063 0.954 0.919 1.000 0.684 N 1.483 20 residues pruned to eliminate duplicates Z: 27 30.202 2.040 0.801 0.717 0.962 0.654 CB 1.378 26 residues pruned to eliminate duplicates Z: 20 35.421 2.103 0.812 0.895 1.000 0.526 CB 1.528 20 residues pruned to eliminate duplicates Z: 27 35.110 2.073 0.877 0.730 1.000 0.500 CB 1.439 27 residues pruned to eliminate duplicates Z: 21 38.273 2.056 1.115 0.895 0.950 0.600 CB 1.485 21 residues pruned to eliminate duplicates Z: 21 33.022 2.070 0.892 0.852 1.000 0.600 CB 1.395 21 residues pruned to eliminate duplicates Z: 23 32.742 1.961 0.938 0.924 0.955 0.682 CB 1.352 23 residues pruned to eliminate duplicates Z: 23 13.835 1.798 0.622 0.595 0.909 0.591 CB 1.016 32 residues pruned to eliminate duplicates Z: 9 16.395 2.079 0.412 0.795 1.000 0.750 CB 1.525 9 residues pruned to eliminate duplicates Z: 20 13.676 2.068 0.862 0.514 0.789 0.579 CB 1.018 20 residues pruned to eliminate duplicates Z: 23 21.210 2.163 0.590 0.612 0.818 0.591 CB 1.446 23 residues pruned to eliminate duplicates Z: 10 16.534 2.162 0.630 0.585 0.889 0.778 CB 1.622 10 residues pruned to eliminate duplicates Z: 11 21.105 1.959 0.858 0.653 1.000 0.500 CB 1.590 10 residues pruned to eliminate duplicates Z: 11 16.779 1.914 0.658 0.807 1.000 0.700 CB 1.280 11 residues pruned to eliminate duplicates Z: 19 17.562 2.075 0.638 0.537 0.944 0.444 CB 1.244 19 residues pruned to eliminate duplicates Z: 11 6.276 1.410 0.532 0.383 0.900 0.400 N 1.156 7 residues pruned to eliminate duplicates Z: 7 4.545 1.246 0.254 0.820 1.000 1.000 O 0.900 7 residues pruned to eliminate duplicates Z: 9 4.989 1.356 0.230 0.728 1.000 0.625 CB 0.861 9 residues pruned to eliminate duplicates Z: 7 3.786 1.255 0.225 0.725 0.833 0.833 N 0.985 7 residues pruned to eliminate duplicates Z: 9 4.836 1.392 0.512 0.398 0.875 0.250 CB 1.034 7 residues pruned to eliminate duplicates Z: 6 7.179 1.423 0.881 0.632 1.000 0.600 O 1.059 6 residues pruned to eliminate duplicates Z: 6 2.820 1.433 0.331 0.376 0.800 0.400 N 0.943 6 residues pruned to eliminate duplicates Z: 9 2.758 1.477 0.029 0.256 0.750 0.250 CB 1.132 9 residues pruned to eliminate duplicates Z: 11 4.559 1.349 0.569 0.265 0.800 0.300 N 1.114 Z: 6 6.620 1.695 0.666 0.426 1.000 0.600 CB 1.133 6 residues pruned to eliminate duplicates Z: 12 18.534 2.299 0.616 0.462 0.909 0.636 CB 1.720 12 residues pruned to eliminate duplicates Z: 13 16.025 2.219 0.575 0.358 0.917 0.583 CB 1.682 13 residues pruned to eliminate duplicates Z: 13 17.061 2.267 0.621 0.435 1.000 0.750 CB 1.433 13 residues pruned to eliminate duplicates Z: 13 20.927 2.228 0.734 0.460 1.000 0.583 CB 1.628 13 residues pruned to eliminate duplicates Z: 14 13.449 2.099 0.571 0.355 0.846 0.462 CB 1.563 14 residues pruned to eliminate duplicates Z: 12 21.692 2.361 0.715 0.434 1.000 0.727 CB 1.729 15 residues pruned to eliminate duplicates Z: 7 21.723 2.309 1.198 0.501 0.833 0.667 N 2.096 7 residues pruned to eliminate duplicates Z: 8 5.110 1.743 0.634 0.493 0.714 0.286 CB 0.956 16 residues pruned to eliminate duplicates Z: 8 6.098 1.890 0.197 0.679 0.857 0.429 CB 1.009 8 residues pruned to eliminate duplicates Z: 11 6.743 1.842 0.365 0.475 0.800 0.500 CB 1.087 11 residues pruned to eliminate duplicates Z: 14 6.100 1.870 0.315 0.444 0.769 0.385 CB 0.948 14 residues pruned to eliminate duplicates Z: 8 9.313 1.893 0.396 0.839 1.000 0.714 CB 0.995 9 residues pruned to eliminate duplicates Z: 8 6.787 1.914 0.240 0.700 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 13 9.094 1.805 0.406 0.497 0.833 0.250 CB 1.245 11 residues pruned to eliminate duplicates Z: 10 7.508 1.866 0.252 0.528 0.889 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 11 10.206 1.973 0.300 0.498 0.900 0.400 CB 1.401 9 residues pruned to eliminate duplicates Z: 8 7.481 1.414 0.567 0.824 1.000 0.714 CB 0.963 15 residues pruned to eliminate duplicates Z: 8 7.705 1.510 0.771 0.857 1.000 0.714 CB 0.803 8 residues pruned to eliminate duplicates Z: 15 6.747 1.588 0.602 0.379 0.786 0.357 CB 1.026 15 residues pruned to eliminate duplicates Z: 7 3.071 1.619 0.033 0.608 0.833 0.500 N 0.812 7 residues pruned to eliminate duplicates Z: 8 3.661 1.533 0.362 0.605 0.714 0.571 N 0.840 8 residues pruned to eliminate duplicates Z: 8 10.059 1.976 0.483 0.761 1.000 0.571 CB 1.028 9 residues pruned to eliminate duplicates Z: 20 24.124 2.074 0.475 0.856 0.947 0.737 CB 1.408 20 residues pruned to eliminate duplicates Z: 16 11.692 1.654 0.753 0.494 0.867 0.533 CB 1.209 15 residues pruned to eliminate duplicates Z: 17 22.672 1.988 0.776 0.757 0.938 0.688 CB 1.362 17 residues pruned to eliminate duplicates Z: 26 22.220 2.116 0.421 0.680 0.880 0.640 CB 1.423 26 residues pruned to eliminate duplicates Z: 13 10.042 1.915 0.528 0.383 0.833 0.500 CB 1.347 13 residues pruned to eliminate duplicates Z: 13 9.909 1.892 0.417 0.493 0.833 0.583 CB 1.289 13 residues pruned to eliminate duplicates Z: 9 14.042 2.064 0.446 0.540 1.000 0.625 CA 1.599 9 residues pruned to eliminate duplicates Z: 30 20.500 2.076 0.410 0.628 0.897 0.655 CB 1.286 30 residues pruned to eliminate duplicates Z: 28 23.495 2.146 0.332 0.640 0.926 0.630 CB 1.499 28 residues pruned to eliminate duplicates Z: 28 30.018 2.115 0.422 0.733 1.000 0.704 CB 1.558 28 residues pruned to eliminate duplicates Z: 20 27.585 2.214 0.401 0.781 1.000 0.684 CB 1.593 20 residues pruned to eliminate duplicates Z: 29 24.865 2.111 0.404 0.658 0.964 0.714 CB 1.420 31 residues pruned to eliminate duplicates Z: 19 23.306 2.070 0.312 0.894 1.000 0.778 CB 1.452 19 residues pruned to eliminate duplicates Z: 27 20.194 2.111 0.323 0.622 0.923 0.615 CB 1.370 27 residues pruned to eliminate duplicates Z: 27 24.898 2.170 0.316 0.697 0.923 0.731 CB 1.547 27 residues pruned to eliminate duplicates Z: 26 21.855 2.151 0.519 0.603 0.920 0.520 CB 1.319 26 residues pruned to eliminate duplicates Z: 28 23.183 2.094 0.574 0.673 0.926 0.481 CB 1.246 28 residues pruned to eliminate duplicates Z: 26 25.472 2.159 0.560 0.649 0.920 0.560 CB 1.431 27 residues pruned to eliminate duplicates 6 1.266 1.286 0.635 0.467 0.800 0.800 N 0.348 ? Z: 9 6.386 1.769 0.131 0.512 1.000 0.750 CB 1.114 7 residues pruned to eliminate duplicates Z: 6 7.941 1.697 0.579 0.434 1.000 0.400 O 1.420 6 residues pruned to eliminate duplicates Z: 28 18.523 1.962 0.628 0.382 0.815 0.407 CB 1.553 28 residues pruned to eliminate duplicates Z: 22 18.499 2.010 0.612 0.441 0.857 0.667 CB 1.544 12 residues pruned to eliminate duplicates Z: 11 15.116 2.131 0.830 0.670 0.800 0.300 CB 1.310 11 residues pruned to eliminate duplicates Z: 34 16.013 1.940 0.586 0.420 0.727 0.455 CB 1.354 51 residues pruned to eliminate duplicates Z: 10 13.370 2.061 0.711 0.875 0.889 0.778 CB 1.034 10 residues pruned to eliminate duplicates Z: 15 20.322 2.134 0.709 0.561 0.857 0.500 CB 1.637 15 residues pruned to eliminate duplicates Z: 11 20.889 2.158 0.993 0.699 0.900 0.600 CB 1.423 11 residues pruned to eliminate duplicates Z: 24 25.543 2.076 0.808 0.592 0.957 0.522 CB 1.359 24 residues pruned to eliminate duplicates Z: 11 19.029 2.198 0.973 0.681 0.900 0.300 CB 1.306 11 residues pruned to eliminate duplicates Z: 17 15.328 1.947 0.709 0.536 0.812 0.625 CB 1.368 17 residues pruned to eliminate duplicates Z: 8 5.854 2.095 0.579 0.215 0.571 0.286 N 1.638 8 residues pruned to eliminate duplicates Z: 14 13.877 2.115 0.812 0.571 0.846 0.615 CB 1.108 14 residues pruned to eliminate duplicates Z: 14 17.256 2.151 0.534 0.583 1.000 0.692 CB 1.340 14 residues pruned to eliminate duplicates Z: 10 8.372 1.979 0.864 0.419 0.778 0.222 CB 1.058 10 residues pruned to eliminate duplicates Z: 25 18.593 2.084 0.512 0.530 1.000 0.500 CB 1.169 25 residues pruned to eliminate duplicates Z: 13 12.157 2.054 0.467 0.504 1.000 0.583 CB 1.160 13 residues pruned to eliminate duplicates Z: 24 21.646 2.108 0.749 0.551 0.913 0.478 CB 1.276 24 residues pruned to eliminate duplicates Z: 17 18.612 2.158 0.749 0.511 1.000 0.562 CB 1.219 17 residues pruned to eliminate duplicates Z: 25 21.615 2.166 0.542 0.521 0.958 0.667 CB 1.350 25 residues pruned to eliminate duplicates Z: 13 11.757 1.976 0.659 0.479 0.833 0.500 CB 1.270 13 residues pruned to eliminate duplicates Z: 10 12.518 2.124 0.679 0.415 0.889 0.667 CB 1.438 10 residues pruned to eliminate duplicates Z: 11 13.040 2.182 0.551 0.353 0.900 0.600 CB 1.586 11 residues pruned to eliminate duplicates Z: 18 10.514 1.893 0.463 0.343 0.882 0.412 CB 1.238 18 residues pruned to eliminate duplicates Z: 10 9.930 2.002 0.703 0.389 0.778 0.444 N 1.404 10 residues pruned to eliminate duplicates Z: 18 12.999 2.070 0.367 0.384 0.941 0.412 CB 1.339 18 residues pruned to eliminate duplicates Z: 15 13.603 2.030 0.631 0.357 1.000 0.571 CB 1.282 15 residues pruned to eliminate duplicates Z: 17 12.658 1.979 0.423 0.397 0.938 0.625 CB 1.337 17 residues pruned to eliminate duplicates Z: 26 9.701 1.805 0.434 0.336 0.800 0.480 CB 1.121 20 residues pruned to eliminate duplicates Z: 15 11.335 2.078 0.423 0.335 0.929 0.500 CB 1.321 15 residues pruned to eliminate duplicates Z: 13 4.576 1.686 0.337 0.253 0.833 0.250 CB 0.934 13 residues pruned to eliminate duplicates Z: 9 7.719 1.871 0.531 0.741 0.875 0.750 CB 0.878 9 residues pruned to eliminate duplicates Z: 12 6.837 1.756 0.489 0.602 0.727 0.545 CB 0.983 12 residues pruned to eliminate duplicates Z: 10 6.567 1.798 0.408 0.758 0.889 0.667 CB 0.773 10 residues pruned to eliminate duplicates Z: 8 4.201 1.899 0.133 0.769 0.714 0.714 CB 0.815 8 residues pruned to eliminate duplicates Z: 13 6.921 1.852 0.453 0.518 0.750 0.500 CB 0.972 20 residues pruned to eliminate duplicates Z: 8 8.237 1.864 0.933 0.639 0.714 0.571 CB 1.062 8 residues pruned to eliminate duplicates Z: 16 5.888 1.676 0.671 0.505 0.667 0.333 CB 0.810 25 residues pruned to eliminate duplicates Z: 7 4.209 1.481 1.169 0.401 0.833 0.333 CB 0.712 Z: 6 4.808 1.588 0.680 0.660 0.800 0.800 CB 0.869 13 residues pruned to eliminate duplicates Z: 20 19.226 2.007 0.638 0.563 0.947 0.684 CB 1.332 20 residues pruned to eliminate duplicates Z: 30 17.148 1.914 0.591 0.570 0.862 0.586 CB 1.134 29 residues pruned to eliminate duplicates Z: 9 7.477 1.713 0.287 0.745 0.750 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 22 13.585 1.950 0.314 0.480 0.857 0.714 CB 1.378 22 residues pruned to eliminate duplicates Z: 29 16.443 1.924 0.469 0.461 0.893 0.536 CB 1.282 29 residues pruned to eliminate duplicates Z: 36 17.069 1.937 0.620 0.461 0.829 0.600 CB 1.155 36 residues pruned to eliminate duplicates Z: 37 21.936 1.916 0.610 0.469 0.917 0.694 CB 1.335 37 residues pruned to eliminate duplicates Z: 21 16.729 2.006 0.546 0.494 0.900 0.700 CB 1.348 21 residues pruned to eliminate duplicates Z: 19 13.832 1.989 0.658 0.432 0.889 0.722 CB 1.194 19 residues pruned to eliminate duplicates Z: 30 17.132 1.940 0.442 0.605 0.828 0.621 CB 1.244 30 residues pruned to eliminate duplicates Z: 22 17.488 1.970 0.547 0.519 0.905 0.714 CB 1.358 22 residues pruned to eliminate duplicates Z: 25 13.213 1.944 0.524 0.449 0.792 0.542 CB 1.211 25 residues pruned to eliminate duplicates Z: 20 16.325 2.029 0.502 0.536 0.947 0.684 CB 1.252 20 residues pruned to eliminate duplicates 411 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 9 E: 7 F: 11 G: 10 H: 17 I: 36 J: 15 K: 10 L: 44 M: 10 N: 12 O: 21 P: 19 Q: 21 R: 15 S: 11 T: 12 U: 6 V: 71 W: 10 X: 25 CC for partial structure against native data = 22.95 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.681, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.754, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.752, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.737, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.734, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.731, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3196 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: 6 12.726 1.897 0.490 0.823 1.000 0.800 CB 1.521 B: 19 40.831 2.260 0.740 0.917 1.000 0.722 CB 1.727 C: 6 15.493 2.012 0.732 0.851 1.000 0.600 N 1.472 6 residues pruned to eliminate duplicates D: 15 4.661 1.742 0.470 0.275 0.643 0.357 CB 0.977 E: 27 15.133 2.131 0.632 0.403 0.846 0.538 CB 1.117 F: 24 31.997 2.056 0.487 0.879 1.000 0.826 CB 1.583 G: 22 29.626 2.043 0.903 0.825 0.905 0.524 CB 1.388 21 residues pruned to eliminate duplicates H: 21 37.083 2.141 0.777 0.914 0.900 0.750 CB 1.712 20 residues pruned to eliminate duplicates I: 20 19.506 2.007 0.340 0.764 0.947 0.579 CB 1.390 14 residues pruned to eliminate duplicates J: 18 27.140 2.148 0.641 0.845 0.941 0.765 CB 1.475 20 residues pruned to eliminate duplicates K: 11 19.689 1.933 0.815 0.881 1.000 0.800 CB 1.285 L: 20 25.591 2.079 0.292 0.861 1.000 0.842 CB 1.606 18 residues pruned to eliminate duplicates M: 19 18.905 2.094 0.460 0.589 0.889 0.833 CB 1.505 N: 20 37.658 2.156 0.997 0.851 0.947 0.579 CB 1.569 20 residues pruned to eliminate duplicates O: 9 7.293 1.988 0.285 0.587 1.000 0.750 CB 0.928 P: 9 19.001 2.063 1.009 0.798 0.875 0.750 CB 1.427 10 residues pruned to eliminate duplicates Q: 11 16.369 1.949 0.663 0.788 1.000 0.700 CB 1.240 11 residues pruned to eliminate duplicates R: 24 27.865 2.190 0.588 0.696 0.870 0.478 CB 1.607 24 residues pruned to eliminate duplicates S: 20 20.234 1.979 0.531 0.832 0.842 0.526 CB 1.365 20 residues pruned to eliminate duplicates T: 10 26.124 2.130 1.386 0.868 0.889 0.889 CB 1.409 10 residues pruned to eliminate duplicates U: 16 25.085 2.071 1.048 0.846 0.867 0.600 CB 1.309 16 residues pruned to eliminate duplicates V: 9 23.181 2.287 0.671 0.908 1.000 0.750 CB 1.523 9 residues pruned to eliminate duplicates W: 21 34.375 2.151 0.720 0.888 0.950 0.600 CB 1.576 21 residues pruned to eliminate duplicates X: 14 9.953 1.789 0.114 0.803 0.923 0.846 CB 1.152 Y: 6 12.802 2.028 0.999 0.803 1.000 0.800 CB 1.084 6 residues pruned to eliminate duplicates Z: 12 14.028 2.097 0.337 0.443 1.000 0.727 CB 1.599 6 residues pruned to eliminate duplicates Z: 17 26.032 2.056 0.549 0.867 0.938 0.875 N 1.595 17 residues pruned to eliminate duplicates Z: 61 21.307 1.966 0.585 0.424 0.800 0.433 CB 1.194 45 residues pruned to eliminate duplicates Z: 24 27.877 2.219 0.624 0.648 0.957 0.522 CB 1.469 24 residues pruned to eliminate duplicates Z: 30 19.033 2.016 0.584 0.449 0.897 0.517 CB 1.301 30 residues pruned to eliminate duplicates Z: 9 8.659 1.874 0.181 0.816 1.000 0.750 CB 1.051 Z: 12 7.817 1.838 0.548 0.298 0.727 0.636 CB 1.429 Z: 6 3.933 1.819 0.208 0.299 0.800 0.600 CB 1.251 Z: 14 12.175 1.830 0.188 0.599 0.923 0.692 CB 1.531 14 residues pruned to eliminate duplicates Z: 11 8.995 1.956 0.472 0.314 0.900 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 10 13.516 1.928 0.238 0.772 1.000 0.778 CB 1.483 10 residues pruned to eliminate duplicates Z: 6 8.441 1.652 0.675 0.544 1.000 0.800 CA 1.308 Z: 24 25.182 2.021 0.356 0.881 1.000 0.826 CB 1.388 24 residues pruned to eliminate duplicates Z: 11 8.722 1.958 0.756 0.659 0.900 0.700 CB 0.769 Z: 22 30.946 2.094 0.523 0.838 0.952 0.810 CB 1.662 23 residues pruned to eliminate duplicates Z: 21 22.751 1.989 0.304 0.873 1.000 0.800 CB 1.428 21 residues pruned to eliminate duplicates Z: 17 16.641 1.942 0.386 0.807 1.000 0.688 CB 1.183 17 residues pruned to eliminate duplicates Z: 7 5.275 1.562 0.655 0.452 0.833 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 25 25.044 1.910 0.477 0.861 1.000 0.833 CB 1.332 25 residues pruned to eliminate duplicates Z: 9 6.143 1.621 0.753 0.665 0.750 0.500 CB 0.874 9 residues pruned to eliminate duplicates Z: 18 19.663 1.966 0.944 0.704 0.824 0.471 CB 1.259 18 residues pruned to eliminate duplicates Z: 12 6.889 1.840 0.279 0.377 0.727 0.364 CB 1.384 9 residues pruned to eliminate duplicates Z: 21 34.775 2.146 0.698 0.872 0.950 0.850 CB 1.638 21 residues pruned to eliminate duplicates Z: 10 6.642 1.885 0.070 0.487 1.000 0.778 CB 1.111 10 residues pruned to eliminate duplicates Z: 10 6.158 1.789 0.596 0.180 1.000 0.333 N 1.057 Z: 20 25.551 2.069 0.448 0.831 0.895 0.789 CB 1.643 20 residues pruned to eliminate duplicates Z: 18 29.517 2.168 0.536 0.839 1.000 0.647 CB 1.605 18 residues pruned to eliminate duplicates Z: 23 31.606 2.073 0.715 0.842 0.955 0.636 CB 1.479 23 residues pruned to eliminate duplicates Z: 9 6.339 1.701 0.701 0.509 0.750 0.625 CB 1.023 Z: 14 11.388 1.599 0.720 0.777 0.846 0.462 CB 1.063 Z: 9 11.329 1.793 0.403 0.810 0.875 0.625 CB 1.389 30 residues pruned to eliminate duplicates Z: 8 4.152 1.887 0.143 0.402 0.714 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 23 33.268 2.011 0.770 0.902 1.000 0.773 CB 1.422 23 residues pruned to eliminate duplicates Z: 10 9.457 1.737 0.770 0.785 0.889 0.556 CB 0.897 Z: 23 30.047 2.021 0.646 0.816 0.955 0.682 CB 1.533 23 residues pruned to eliminate duplicates Z: 21 13.336 1.926 0.357 0.550 0.800 0.600 CB 1.358 13 residues pruned to eliminate duplicates Z: 7 5.473 1.740 0.138 0.544 0.833 0.500 N 1.297 Z: 12 9.569 1.802 0.119 0.734 1.000 0.455 CB 1.159 Z: 9 8.399 1.889 0.682 0.773 1.000 0.875 CB 0.735 Z: 18 29.109 2.155 0.446 0.916 1.000 0.941 CB 1.599 18 residues pruned to eliminate duplicates Z: 31 17.255 1.968 0.545 0.434 0.900 0.500 CB 1.233 41 residues pruned to eliminate duplicates Z: 15 15.068 1.891 0.263 0.684 1.000 0.786 CB 1.425 13 residues pruned to eliminate duplicates Z: 12 7.958 1.675 -0.034 0.835 0.909 0.727 CB 1.221 12 residues pruned to eliminate duplicates Z: 13 11.430 1.673 0.251 0.875 1.000 0.917 CB 1.147 13 residues pruned to eliminate duplicates Z: 12 5.850 1.644 0.193 0.567 0.818 0.455 O 1.030 Z: 27 11.988 1.909 0.235 0.473 0.846 0.577 CB 1.211 21 residues pruned to eliminate duplicates Z: 23 13.378 1.995 0.531 0.402 0.773 0.591 CB 1.340 Z: 11 11.550 1.816 0.362 0.854 1.000 0.900 CB 1.091 11 residues pruned to eliminate duplicates Z: 23 24.355 2.017 0.388 0.889 0.955 0.909 CB 1.398 23 residues pruned to eliminate duplicates Z: 11 21.056 2.042 1.239 0.795 0.900 0.700 CB 1.249 11 residues pruned to eliminate duplicates Z: 7 4.134 1.586 0.760 0.383 0.667 0.500 O 1.027 Z: 24 23.118 1.899 0.551 0.893 1.000 0.913 CB 1.176 24 residues pruned to eliminate duplicates Z: 20 24.275 2.123 0.396 0.821 0.895 0.737 CB 1.590 20 residues pruned to eliminate duplicates Z: 10 6.620 1.795 0.368 0.312 0.778 0.444 N 1.422 Z: 6 3.742 1.737 0.190 0.463 0.800 0.600 CB 1.052 Z: 8 8.447 1.695 0.466 0.766 0.857 0.714 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 3.115 1.837 0.083 0.464 0.800 0.400 CB 0.908 Z: 17 20.723 2.077 0.709 0.902 0.875 0.375 CB 1.190 17 residues pruned to eliminate duplicates Z: 6 3.486 1.905 0.626 0.458 0.400 0.200 CB 1.313 6 residues pruned to eliminate duplicates Z: 8 10.349 1.640 0.741 0.679 1.000 0.571 CB 1.162 Z: 9 4.657 1.529 0.470 0.383 0.750 0.375 O 1.107 6 residues pruned to eliminate duplicates Z: 15 17.091 2.069 0.261 0.809 0.929 0.571 CB 1.440 15 residues pruned to eliminate duplicates Z: 6 3.680 1.807 0.523 0.296 0.600 0.600 CB 1.251 6 residues pruned to eliminate duplicates Z: 7 5.568 2.003 0.092 0.890 1.000 0.833 CB 0.748 Z: 12 16.118 2.090 0.686 0.457 0.818 0.455 CB 1.761 12 residues pruned to eliminate duplicates Z: 11 7.977 1.720 0.640 0.367 0.800 0.400 CB 1.288 11 residues pruned to eliminate duplicates Z: 14 15.236 1.728 0.766 0.719 0.846 0.462 CB 1.342 14 residues pruned to eliminate duplicates Z: 12 21.047 1.930 1.196 0.851 1.000 0.727 CB 1.109 12 residues pruned to eliminate duplicates Z: 22 19.055 1.977 0.403 0.782 0.857 0.714 CB 1.365 22 residues pruned to eliminate duplicates Z: 19 40.603 2.230 0.973 0.895 0.944 0.611 CB 1.650 19 residues pruned to eliminate duplicates Z: 11 13.712 1.713 0.604 0.861 1.000 0.700 CB 1.160 13 residues pruned to eliminate duplicates Z: 8 8.031 1.778 0.372 0.764 0.857 0.714 CB 1.149 8 residues pruned to eliminate duplicates Z: 7 6.063 1.584 0.358 0.860 0.667 0.333 N 1.269 Z: 9 12.145 1.969 0.171 0.786 1.000 1.000 CB 1.448 Z: 7 3.952 1.621 0.256 0.283 1.000 0.667 CB 1.012 Z: 8 6.388 1.927 0.059 0.864 0.857 0.857 CB 1.012 8 residues pruned to eliminate duplicates Z: 8 4.564 1.735 0.635 0.353 0.714 0.429 CB 0.998 8 residues pruned to eliminate duplicates Z: 9 10.148 1.945 0.208 0.547 1.000 0.500 CB 1.458 9 residues pruned to eliminate duplicates Z: 12 8.840 1.802 0.180 0.652 1.000 0.545 CB 1.088 9 residues pruned to eliminate duplicates Z: 6 6.644 1.714 0.149 0.680 1.000 0.600 CB 1.279 Z: 8 6.587 1.504 0.472 0.695 1.000 0.714 CB 0.941 8 residues pruned to eliminate duplicates Z: 8 2.850 1.541 0.639 0.366 0.571 0.429 CB 0.862 Z: 9 4.145 1.622 0.838 0.225 0.625 0.250 CB 1.084 Z: 6 2.809 1.786 0.437 0.100 0.800 0.800 CB 1.020 Z: 17 9.783 1.817 0.266 0.373 1.000 0.438 CB 1.218 17 residues pruned to eliminate duplicates Z: 7 6.237 1.967 -0.169 0.894 1.000 1.000 CB 1.118 7 residues pruned to eliminate duplicates Z: 21 32.024 2.038 0.980 0.891 0.950 0.650 CB 1.343 21 residues pruned to eliminate duplicates Z: 25 28.986 1.992 0.657 0.829 1.000 0.750 CB 1.348 25 residues pruned to eliminate duplicates Z: 13 13.722 1.926 0.256 0.733 1.000 0.833 CB 1.328 13 residues pruned to eliminate duplicates Z: 8 4.937 1.782 0.074 0.867 0.857 0.714 CB 0.832 Z: 11 11.722 1.617 0.988 0.762 0.800 0.400 CB 1.142 10 residues pruned to eliminate duplicates Z: 11 8.083 1.603 0.435 0.819 0.800 0.300 CB 1.052 11 residues pruned to eliminate duplicates Z: 6 5.919 1.704 0.333 0.791 0.800 0.600 N 1.128 Z: 22 17.057 2.038 0.661 0.383 0.905 0.571 CB 1.376 22 residues pruned to eliminate duplicates Z: 17 11.501 1.914 0.333 0.589 0.812 0.625 CB 1.273 17 residues pruned to eliminate duplicates Z: 7 5.558 1.806 0.981 0.371 0.500 0.500 CB 1.456 Z: 24 24.408 2.168 0.534 0.647 0.870 0.522 CB 1.534 24 residues pruned to eliminate duplicates Z: 8 3.265 1.463 -0.030 0.328 0.857 0.429 CB 1.226 Z: 9 5.717 2.050 0.896 0.834 1.000 0.625 CB 0.390 Z: 7 10.326 1.755 1.273 0.659 0.833 0.333 CB 1.094 Z: 7 4.598 1.666 0.110 0.686 0.667 0.500 CB 1.284 7 residues pruned to eliminate duplicates Z: 23 33.918 2.070 0.546 0.856 1.000 0.818 CB 1.667 23 residues pruned to eliminate duplicates Z: 7 4.971 1.822 0.096 0.536 1.000 0.667 CB 0.981 7 residues pruned to eliminate duplicates Z: 29 15.684 1.962 0.405 0.442 0.786 0.571 CB 1.452 26 residues pruned to eliminate duplicates Z: 6 6.844 1.712 0.466 0.493 1.000 0.600 CB 1.229 7 residues pruned to eliminate duplicates Z: 10 5.131 1.682 -0.028 0.585 0.778 0.556 CB 1.240 10 residues pruned to eliminate duplicates 6 1.933 1.676 0.190 0.821 0.800 0.800 CB 0.410 ? Z: 8 8.294 2.012 0.067 0.875 1.000 0.857 CB 1.062 8 residues pruned to eliminate duplicates Z: 12 4.590 1.650 0.279 0.298 0.727 0.545 CB 1.130 Z: 12 9.943 1.882 0.730 0.792 1.000 0.727 CB 0.713 Z: 8 10.377 1.681 0.734 0.780 0.714 0.571 CB 1.471 7 residues pruned to eliminate duplicates Z: 10 11.337 1.721 0.864 0.821 0.778 0.556 N 1.147 8 residues pruned to eliminate duplicates Z: 6 2.488 1.468 -0.102 0.692 0.600 0.600 N 1.181 5 residues pruned to eliminate duplicates Z: 7 2.228 1.441 1.001 0.121 0.500 0.167 C 1.016 Z: 9 6.447 1.873 0.465 0.557 0.750 0.500 CB 1.048 10 residues pruned to eliminate duplicates Z: 17 11.907 2.167 0.418 0.439 0.812 0.375 CB 1.269 17 residues pruned to eliminate duplicates Z: 7 8.105 1.611 0.617 0.730 1.000 0.833 CB 1.033 7 residues pruned to eliminate duplicates Z: 9 9.493 1.600 0.729 0.698 1.000 0.750 CB 1.013 9 residues pruned to eliminate duplicates Z: 11 9.230 1.822 0.637 0.470 0.800 0.400 N 1.260 9 residues pruned to eliminate duplicates Z: 9 7.982 1.490 0.560 0.784 0.875 0.750 CB 1.080 9 residues pruned to eliminate duplicates Z: 7 4.992 1.813 0.062 0.530 0.833 0.333 CB 1.233 7 residues pruned to eliminate duplicates Z: 6 5.970 1.893 0.398 0.473 0.800 0.400 CB 1.296 Z: 12 9.359 1.855 0.648 0.581 0.818 0.727 CB 1.044 7 residues pruned to eliminate duplicates Z: 10 8.347 1.917 0.303 0.507 0.889 0.444 CB 1.244 10 residues pruned to eliminate duplicates Z: 6 2.355 1.504 0.488 0.338 0.800 0.400 N 0.702 Z: 9 6.245 1.894 0.498 0.378 0.625 0.250 CB 1.419 Z: 10 6.891 1.590 0.309 0.637 1.000 0.444 CB 0.970 10 residues pruned to eliminate duplicates Z: 21 20.955 1.978 0.455 0.829 0.950 0.750 CB 1.290 21 residues pruned to eliminate duplicates Z: 6 4.732 1.677 1.065 0.305 0.800 0.400 N 0.949 Z: 9 10.719 1.902 0.348 0.850 1.000 0.750 CB 1.096 10 residues pruned to eliminate duplicates Z: 8 11.065 1.910 0.567 0.849 1.000 0.714 CB 1.036 8 residues pruned to eliminate duplicates Z: 7 6.507 1.647 0.345 0.527 0.833 0.500 CB 1.402 Z: 12 23.383 2.277 0.423 0.724 1.000 0.545 CB 1.778 12 residues pruned to eliminate duplicates Z: 6 2.542 1.952 0.358 0.475 1.000 0.600 CB 0.440 Z: 6 3.262 1.682 0.020 0.298 0.800 0.600 O 1.333 5 residues pruned to eliminate duplicates Z: 6 2.206 1.171 0.474 0.454 0.600 0.400 O 0.998 Z: 8 7.738 1.698 0.511 0.410 1.000 0.571 CB 1.253 Z: 8 7.332 1.517 0.225 0.808 1.000 0.714 O 1.140 5 residues pruned to eliminate duplicates Z: 8 11.512 1.715 0.730 0.705 0.857 0.571 N 1.419 10 residues pruned to eliminate duplicates Z: 12 11.714 1.749 0.491 0.776 0.818 0.545 CB 1.298 12 residues pruned to eliminate duplicates Z: 9 6.784 1.887 -0.143 0.701 1.000 0.625 CB 1.235 9 residues pruned to eliminate duplicates Z: 10 7.712 1.952 0.196 0.588 1.000 0.667 CB 1.012 10 residues pruned to eliminate duplicates Z: 14 8.651 1.637 0.290 0.577 0.923 0.385 CB 1.143 13 residues pruned to eliminate duplicates Z: 7 8.917 2.099 0.465 0.792 1.000 0.667 CB 0.916 7 residues pruned to eliminate duplicates Z: 10 7.051 1.896 0.055 0.542 0.889 0.667 N 1.268 Z: 19 28.372 2.132 0.570 0.736 1.000 0.389 CB 1.616 19 residues pruned to eliminate duplicates Z: 10 9.109 1.797 0.117 0.709 0.889 0.778 CB 1.408 13 residues pruned to eliminate duplicates Z: 10 5.959 1.910 0.690 0.302 0.778 0.556 CB 0.986 10 residues pruned to eliminate duplicates Z: 8 3.605 1.423 0.630 0.547 0.571 0.429 N 0.981 8 residues pruned to eliminate duplicates Z: 6 4.013 1.657 0.262 0.313 0.800 0.200 CB 1.320 6 residues pruned to eliminate duplicates Z: 8 3.775 1.442 1.087 0.211 0.714 0.429 CB 0.933 Z: 6 2.089 1.524 0.300 0.417 0.600 0.400 CB 0.857 6 residues pruned to eliminate duplicates Z: 8 4.127 1.530 0.422 0.347 0.714 0.571 C 1.186 Z: 11 5.114 1.820 0.208 0.355 0.800 0.600 CB 1.075 Z: 28 26.029 2.125 0.486 0.651 0.963 0.593 CB 1.432 28 residues pruned to eliminate duplicates Z: 7 4.004 1.602 0.226 0.641 0.833 0.333 CB 0.876 7 residues pruned to eliminate duplicates Z: 9 2.120 1.367 0.710 0.280 0.750 0.250 N 0.548 Z: 6 3.524 1.473 0.260 0.666 1.000 0.800 CB 0.728 Z: 8 3.019 1.389 0.395 0.359 0.857 0.429 O 0.800 Z: 13 10.814 1.706 0.733 0.527 0.750 0.333 N 1.371 11 residues pruned to eliminate duplicates Z: 9 3.562 1.915 0.648 0.554 0.875 0.500 CB 0.433 Z: 10 17.222 2.091 0.938 0.788 0.889 0.778 CB 1.237 10 residues pruned to eliminate duplicates Z: 11 4.221 1.581 0.089 0.465 0.800 0.500 CB 1.004 11 residues pruned to eliminate duplicates Z: 8 3.237 1.490 0.328 0.370 0.714 0.429 N 0.995 Z: 12 9.674 1.425 0.604 0.820 0.909 0.727 CA 1.063 10 residues pruned to eliminate duplicates Z: 6 2.173 1.612 0.107 0.389 0.600 0.600 CB 1.020 5 residues pruned to eliminate duplicates Z: 11 5.898 1.527 0.432 0.445 0.800 0.600 N 1.128 Z: 8 6.078 1.720 0.360 0.640 0.857 0.571 CB 1.005 Z: 11 16.594 1.812 0.924 0.786 0.800 0.600 CB 1.464 11 residues pruned to eliminate duplicates Z: 8 2.614 1.353 0.579 0.314 0.714 0.286 O 0.796 Z: 7 5.222 1.195 0.662 0.682 1.000 0.667 CB 0.908 Z: 7 2.907 1.503 0.903 0.431 0.667 0.167 CB 0.669 Z: 6 4.199 1.513 0.563 0.677 0.800 0.400 N 0.843 Z: 6 4.518 1.456 0.984 0.330 0.800 0.600 N 1.053 Z: 8 3.523 1.392 0.774 0.329 0.714 0.571 N 0.911 Z: 6 4.009 1.683 0.141 0.295 0.800 0.600 CB 1.468 Z: 11 10.701 1.919 0.386 0.774 0.900 0.900 CB 1.109 11 residues pruned to eliminate duplicates Z: 10 10.290 1.972 0.397 0.496 0.889 0.667 N 1.406 10 residues pruned to eliminate duplicates Z: 9 5.654 1.947 0.189 0.577 1.000 0.750 CB 0.802 9 residues pruned to eliminate duplicates Z: 7 2.710 1.732 0.369 0.835 1.000 0.500 CB 0.349 Z: 10 7.708 1.886 0.828 0.625 0.778 0.444 CB 0.852 10 residues pruned to eliminate duplicates Z: 34 18.843 1.931 0.649 0.429 0.909 0.545 CB 1.219 34 residues pruned to eliminate duplicates Z: 13 20.566 1.877 0.547 0.846 1.000 0.833 O 1.519 6 residues pruned to eliminate duplicates Z: 9 4.274 1.902 0.199 0.603 1.000 0.500 CB 0.601 9 residues pruned to eliminate duplicates Z: 8 5.884 1.804 0.227 0.535 0.714 0.286 CB 1.359 Z: 8 2.535 1.294 0.149 0.433 0.714 0.286 N 0.967 Z: 9 3.252 1.609 0.858 0.231 0.625 0.375 N 0.842 Z: 7 4.963 1.677 0.436 0.796 1.000 0.667 CB 0.649 Z: 13 6.788 1.797 0.114 0.534 0.833 0.583 CB 1.136 10 residues pruned to eliminate duplicates Z: 8 6.321 1.796 -0.023 0.566 1.000 0.571 O 1.278 8 residues pruned to eliminate duplicates Z: 8 6.790 1.977 0.397 0.737 0.714 0.429 CB 1.052 8 residues pruned to eliminate duplicates Z: 13 14.378 1.499 1.123 0.811 1.000 0.750 CB 0.995 13 residues pruned to eliminate duplicates Z: 11 3.632 1.352 0.284 0.337 0.800 0.500 N 0.988 Z: 7 2.794 1.344 0.352 0.404 0.833 0.667 CB 0.833 Z: 8 7.188 1.536 0.244 0.835 0.857 0.571 O 1.243 8 residues pruned to eliminate duplicates Z: 11 9.568 1.862 0.364 0.597 0.800 0.500 CB 1.357 11 residues pruned to eliminate duplicates Z: 26 15.566 1.983 0.402 0.501 0.760 0.440 CB 1.472 38 residues pruned to eliminate duplicates Z: 7 2.620 1.581 -0.076 0.346 0.833 0.667 CB 1.038 Z: 9 4.066 1.484 0.125 0.509 0.875 0.625 N 0.975 Z: 15 14.521 1.595 0.618 0.844 1.000 0.643 CB 1.119 13 residues pruned to eliminate duplicates Z: 13 11.411 1.688 0.326 0.818 1.000 0.750 CB 1.117 12 residues pruned to eliminate duplicates Z: 6 2.414 1.375 0.123 0.327 1.000 0.600 N 0.845 Z: 8 7.350 1.539 0.530 0.693 1.000 0.429 CB 0.989 8 residues pruned to eliminate duplicates Z: 8 6.503 1.533 0.382 0.717 1.000 0.429 O 0.953 8 residues pruned to eliminate duplicates Z: 6 4.870 1.377 0.045 0.820 1.000 0.800 O 1.148 7 residues pruned to eliminate duplicates Z: 22 6.712 1.715 0.433 0.262 0.762 0.286 N 1.027 12 residues pruned to eliminate duplicates Z: 16 14.199 2.192 0.350 0.590 0.800 0.533 CB 1.420 16 residues pruned to eliminate duplicates Z: 7 3.254 1.221 -0.049 0.700 1.000 0.667 N 0.954 6 1.909 1.388 0.528 0.432 0.600 0.200 CB 0.720 ? Z: 10 3.969 1.677 0.328 0.324 0.556 0.222 N 1.297 9 residues pruned to eliminate duplicates Z: 19 11.458 1.848 0.070 0.698 0.944 0.833 CB 1.207 19 residues pruned to eliminate duplicates Z: 8 2.838 1.322 0.517 0.334 0.714 0.429 CB 0.898 Z: 9 2.849 1.483 0.124 0.479 0.750 0.375 N 0.823 Using tripeptides from previous cycle as seeds Z: 9 3.339 1.342 0.455 0.413 0.625 0.375 O 1.059 9 residues pruned to eliminate duplicates Z: 6 4.256 1.412 0.240 0.422 1.000 0.800 N 1.179 Z: 6 4.620 1.508 0.143 0.461 1.000 0.600 CB 1.248 Z: 6 3.131 1.217 0.582 0.580 1.000 0.800 N 0.674 6 residues pruned to eliminate duplicates Z: 13 6.072 1.649 0.284 0.374 0.750 0.250 CB 1.264 14 residues pruned to eliminate duplicates Z: 6 2.801 1.467 0.375 0.310 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 10 3.989 1.699 0.212 0.215 0.778 0.333 CB 1.160 Z: 7 9.421 1.930 0.514 0.692 1.000 0.833 CB 1.104 8 residues pruned to eliminate duplicates Z: 6 6.961 1.985 0.297 0.783 0.800 0.600 CB 1.178 6 residues pruned to eliminate duplicates Z: 10 6.419 1.771 0.370 0.449 0.778 0.444 CB 1.195 10 residues pruned to eliminate duplicates Z: 7 6.403 1.987 0.266 0.548 1.000 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 9 4.922 1.765 0.192 0.609 1.000 0.500 CB 0.746 9 residues pruned to eliminate duplicates Z: 8 7.222 1.837 0.277 0.557 1.000 0.714 CB 1.101 6 residues pruned to eliminate duplicates Z: 12 7.521 1.710 0.102 0.775 1.000 0.727 CB 0.944 12 residues pruned to eliminate duplicates Z: 8 4.783 1.518 0.542 0.362 0.714 0.286 CA 1.253 8 residues pruned to eliminate duplicates Z: 13 10.498 1.765 0.239 0.644 0.917 0.750 CB 1.321 14 residues pruned to eliminate duplicates Z: 11 10.692 1.749 0.221 0.803 0.900 0.700 CB 1.350 11 residues pruned to eliminate duplicates Z: 12 12.103 1.846 0.177 0.879 1.000 0.818 CB 1.218 12 residues pruned to eliminate duplicates Z: 15 9.266 1.705 0.242 0.829 0.857 0.643 CB 1.027 15 residues pruned to eliminate duplicates Z: 8 4.324 1.898 0.411 0.545 0.714 0.286 CB 0.818 8 residues pruned to eliminate duplicates Z: 7 9.956 1.991 0.407 0.629 1.000 0.667 CB 1.285 6 residues pruned to eliminate duplicates Z: 12 11.534 1.832 0.204 0.848 0.909 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 9 7.294 1.837 0.293 0.852 0.875 0.500 CB 0.917 9 residues pruned to eliminate duplicates Z: 10 7.956 1.762 0.463 0.730 1.000 0.667 CB 0.837 8 residues pruned to eliminate duplicates Z: 19 11.173 1.638 0.402 0.833 0.889 0.722 CB 0.968 13 residues pruned to eliminate duplicates Z: 13 13.683 1.723 0.489 0.814 1.000 0.583 CB 1.172 17 residues pruned to eliminate duplicates Z: 14 9.454 1.579 0.456 0.769 0.923 0.538 CB 0.974 14 residues pruned to eliminate duplicates Z: 6 5.464 1.702 -0.097 0.568 1.000 0.600 N 1.490 Z: 13 7.440 1.672 0.468 0.328 0.750 0.333 N 1.409 19 residues pruned to eliminate duplicates Z: 11 6.476 1.713 0.275 0.463 0.700 0.400 CB 1.392 Z: 23 14.510 1.861 0.449 0.674 0.773 0.409 CB 1.265 49 residues pruned to eliminate duplicates Z: 16 19.853 1.804 0.511 0.805 0.933 0.667 O 1.544 16 residues pruned to eliminate duplicates Z: 10 17.105 2.024 0.776 0.690 0.778 0.667 CB 1.714 10 residues pruned to eliminate duplicates Z: 15 18.444 1.757 0.785 0.667 0.929 0.643 CB 1.451 15 residues pruned to eliminate duplicates Z: 14 23.035 1.866 0.779 0.818 0.923 0.769 CB 1.582 33 residues pruned to eliminate duplicates Z: 12 20.031 1.845 0.803 0.818 0.909 0.636 CB 1.515 12 residues pruned to eliminate duplicates Z: 18 11.231 1.895 0.373 0.573 0.647 0.412 CB 1.508 12 residues pruned to eliminate duplicates Z: 15 16.689 1.824 0.587 0.779 0.786 0.714 O 1.534 15 residues pruned to eliminate duplicates Z: 13 10.799 1.897 0.310 0.560 0.750 0.583 O 1.578 13 residues pruned to eliminate duplicates Z: 13 10.795 1.784 0.331 0.570 0.917 0.583 O 1.337 13 residues pruned to eliminate duplicates Z: 22 11.931 1.888 0.194 0.574 0.905 0.524 CB 1.189 19 residues pruned to eliminate duplicates Z: 6 4.435 1.604 0.734 0.293 0.800 0.400 CA 1.123 6 residues pruned to eliminate duplicates Z: 26 16.802 1.862 0.505 0.453 0.920 0.560 CB 1.367 27 residues pruned to eliminate duplicates Z: 7 7.776 1.720 0.687 0.512 0.833 0.500 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 5.358 1.945 0.372 0.487 0.714 0.143 CB 1.077 8 residues pruned to eliminate duplicates Z: 18 13.459 1.870 0.350 0.652 0.882 0.647 CB 1.273 16 residues pruned to eliminate duplicates Z: 8 6.045 1.534 0.778 0.434 0.714 0.143 N 1.256 8 residues pruned to eliminate duplicates Z: 14 15.717 1.933 0.329 0.748 1.000 0.769 CB 1.360 14 residues pruned to eliminate duplicates Z: 18 10.377 1.911 0.372 0.487 0.765 0.529 CB 1.272 18 residues pruned to eliminate duplicates Z: 15 13.417 1.889 0.314 0.717 0.857 0.643 CB 1.384 15 residues pruned to eliminate duplicates Z: 14 15.277 1.918 0.369 0.740 0.923 0.769 CB 1.410 14 residues pruned to eliminate duplicates Z: 16 11.245 1.843 0.188 0.691 0.933 0.733 CB 1.193 16 residues pruned to eliminate duplicates Z: 20 11.203 1.894 0.279 0.501 0.842 0.632 CB 1.259 20 residues pruned to eliminate duplicates Z: 21 12.602 1.942 0.184 0.680 0.850 0.700 CB 1.222 21 residues pruned to eliminate duplicates Z: 15 15.202 1.903 0.314 0.775 1.000 0.857 CB 1.275 15 residues pruned to eliminate duplicates Z: 28 13.306 1.861 0.502 0.437 0.741 0.630 CB 1.319 29 residues pruned to eliminate duplicates Z: 8 7.688 1.706 0.269 0.831 1.000 0.857 CB 1.008 8 residues pruned to eliminate duplicates Z: 11 16.273 1.828 0.716 0.733 1.000 0.600 CB 1.331 11 residues pruned to eliminate duplicates Z: 6 8.533 1.782 0.525 0.824 1.000 0.600 CB 1.061 6 residues pruned to eliminate duplicates Z: 11 13.766 1.821 0.779 0.617 0.900 0.300 CB 1.337 11 residues pruned to eliminate duplicates Z: 10 12.545 1.851 0.733 0.658 0.889 0.111 N 1.266 10 residues pruned to eliminate duplicates Z: 10 9.337 1.861 0.738 0.644 0.667 0.333 CB 1.262 10 residues pruned to eliminate duplicates Z: 11 16.205 1.808 0.835 0.683 1.000 0.500 CB 1.306 11 residues pruned to eliminate duplicates Z: 10 9.659 1.830 0.696 0.679 0.667 0.556 N 1.320 10 residues pruned to eliminate duplicates Z: 14 12.816 1.681 0.612 0.742 0.846 0.462 CB 1.248 14 residues pruned to eliminate duplicates Z: 13 13.505 1.673 0.644 0.766 0.917 0.500 N 1.221 13 residues pruned to eliminate duplicates Z: 12 15.011 1.702 0.997 0.889 0.909 0.545 N 1.054 12 residues pruned to eliminate duplicates Z: 12 8.675 1.626 0.843 0.798 0.636 0.273 CB 1.056 13 residues pruned to eliminate duplicates Z: 8 4.718 1.612 0.296 0.415 1.000 0.429 N 0.933 Z: 7 6.459 1.759 0.472 0.413 1.000 0.667 N 1.115 6 residues pruned to eliminate duplicates Z: 6 8.553 1.973 0.739 0.379 1.000 0.400 N 1.269 Z: 6 10.766 1.924 0.970 0.446 0.800 0.400 N 1.678 6 residues pruned to eliminate duplicates Z: 8 5.320 1.543 0.516 0.509 0.714 0.143 N 1.194 8 residues pruned to eliminate duplicates Z: 15 7.670 1.989 0.280 0.527 0.857 0.429 CB 0.915 25 residues pruned to eliminate duplicates Z: 19 8.558 1.928 0.398 0.224 0.833 0.167 CB 1.240 33 residues pruned to eliminate duplicates Z: 32 14.190 1.991 0.356 0.522 0.839 0.516 CB 1.101 47 residues pruned to eliminate duplicates Z: 16 15.179 1.991 0.234 0.763 0.933 0.667 CB 1.354 16 residues pruned to eliminate duplicates Z: 15 9.012 1.875 0.276 0.354 0.857 0.286 CB 1.375 15 residues pruned to eliminate duplicates Z: 17 15.428 1.941 0.297 0.528 0.938 0.500 CB 1.590 17 residues pruned to eliminate duplicates Z: 20 12.858 1.845 0.382 0.500 0.842 0.474 CB 1.374 20 residues pruned to eliminate duplicates Z: 18 16.174 2.029 0.337 0.633 0.882 0.706 CB 1.446 18 residues pruned to eliminate duplicates Z: 22 14.577 1.897 0.262 0.556 0.857 0.476 CB 1.469 22 residues pruned to eliminate duplicates Z: 12 15.245 1.914 0.466 0.702 0.909 0.455 CA 1.498 12 residues pruned to eliminate duplicates Z: 14 14.278 1.887 0.400 0.546 1.000 0.615 N 1.433 14 residues pruned to eliminate duplicates Z: 13 19.424 1.816 0.759 0.671 1.000 0.667 N 1.499 13 residues pruned to eliminate duplicates Z: 28 16.761 2.023 0.353 0.547 0.852 0.333 CB 1.321 28 residues pruned to eliminate duplicates Z: 25 23.514 1.891 0.572 0.714 0.917 0.792 N 1.451 25 residues pruned to eliminate duplicates Z: 16 16.747 2.000 0.673 0.672 0.800 0.600 N 1.377 16 residues pruned to eliminate duplicates Z: 22 27.689 2.070 0.785 0.732 0.857 0.714 N 1.549 22 residues pruned to eliminate duplicates Z: 22 23.395 2.056 0.566 0.710 0.952 0.714 N 1.376 22 residues pruned to eliminate duplicates Z: 20 28.147 2.079 0.616 0.719 0.947 0.789 CB 1.665 20 residues pruned to eliminate duplicates Z: 22 26.256 2.039 0.654 0.669 0.905 0.667 N 1.606 22 residues pruned to eliminate duplicates Z: 27 19.549 2.007 0.641 0.612 0.885 0.462 CB 1.183 27 residues pruned to eliminate duplicates Z: 23 22.666 1.973 0.611 0.691 0.955 0.682 N 1.338 23 residues pruned to eliminate duplicates Z: 20 20.906 2.031 0.891 0.791 0.842 0.632 N 1.149 20 residues pruned to eliminate duplicates Z: 33 30.943 1.973 0.746 0.667 0.969 0.625 N 1.405 32 residues pruned to eliminate duplicates Z: 11 16.426 2.002 0.711 0.821 0.900 0.700 CB 1.276 11 residues pruned to eliminate duplicates Z: 29 23.141 1.925 0.729 0.635 0.929 0.429 CB 1.246 38 residues pruned to eliminate duplicates Z: 24 34.380 2.030 0.686 0.903 0.957 0.913 CB 1.560 24 residues pruned to eliminate duplicates Z: 23 20.120 1.867 0.706 0.656 0.818 0.545 N 1.424 23 residues pruned to eliminate duplicates Z: 7 3.375 1.537 0.422 0.579 0.667 0.333 N 0.877 6 residues pruned to eliminate duplicates Z: 9 7.017 1.446 0.536 0.681 0.875 0.375 CB 1.082 8 residues pruned to eliminate duplicates Z: 9 8.345 1.396 0.555 0.824 0.875 0.625 N 1.173 9 residues pruned to eliminate duplicates Z: 8 7.532 1.356 0.543 0.770 1.000 0.571 CB 1.071 8 residues pruned to eliminate duplicates Z: 12 4.439 1.437 0.311 0.329 0.818 0.182 N 1.048 Z: 9 6.709 1.389 0.587 0.843 0.750 0.500 O 1.068 21 residues pruned to eliminate duplicates Z: 6 3.003 1.759 -0.025 0.261 0.800 0.200 CB 1.287 6 residues pruned to eliminate duplicates Z: 12 10.115 1.760 0.232 0.595 1.000 0.727 CB 1.284 13 residues pruned to eliminate duplicates Z: 10 7.331 1.896 0.087 0.881 1.000 0.889 CB 0.858 Z: 12 12.788 1.834 0.374 0.859 1.000 0.909 CB 1.125 10 residues pruned to eliminate duplicates Z: 11 10.258 1.905 0.246 0.806 0.900 0.700 CB 1.163 11 residues pruned to eliminate duplicates Z: 17 8.338 1.883 0.331 0.420 0.750 0.500 CB 1.205 17 residues pruned to eliminate duplicates Z: 13 11.801 1.960 0.569 0.554 0.917 0.500 CB 1.148 13 residues pruned to eliminate duplicates Z: 13 10.867 1.972 0.460 0.551 1.000 0.667 CB 1.037 9 residues pruned to eliminate duplicates Z: 10 9.199 1.907 0.449 0.772 1.000 0.556 CB 0.873 10 residues pruned to eliminate duplicates Z: 12 13.122 2.095 0.483 0.605 1.000 0.545 CB 1.152 13 residues pruned to eliminate duplicates Z: 10 9.531 1.953 0.568 0.734 1.000 0.667 CB 0.841 10 residues pruned to eliminate duplicates Z: 13 12.688 2.029 0.487 0.566 0.917 0.667 CB 1.243 13 residues pruned to eliminate duplicates Z: 18 9.542 1.883 0.339 0.409 0.824 0.588 CB 1.226 12 residues pruned to eliminate duplicates Z: 13 6.673 1.657 0.211 0.616 0.833 0.750 CB 1.033 13 residues pruned to eliminate duplicates Z: 18 9.740 1.900 0.538 0.408 0.706 0.471 CB 1.260 18 residues pruned to eliminate duplicates Z: 16 11.602 1.979 0.426 0.435 0.867 0.533 CB 1.310 16 residues pruned to eliminate duplicates Z: 18 10.922 1.889 0.578 0.406 0.765 0.471 CB 1.283 18 residues pruned to eliminate duplicates Z: 20 9.098 1.833 0.447 0.348 0.842 0.632 CB 1.102 20 residues pruned to eliminate duplicates Z: 8 4.017 1.673 0.400 0.177 0.857 0.286 N 1.117 7 residues pruned to eliminate duplicates Z: 6 2.224 1.535 0.267 0.230 0.800 0.400 N 0.876 5 residues pruned to eliminate duplicates Z: 6 2.493 1.553 0.246 0.308 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 10 8.812 2.018 0.258 0.410 1.000 0.556 CB 1.271 12 residues pruned to eliminate duplicates Z: 6 5.511 1.737 0.258 0.399 1.000 0.800 N 1.255 6 residues pruned to eliminate duplicates Z: 6 9.342 2.165 0.396 0.413 1.000 0.400 CB 1.514 6 residues pruned to eliminate duplicates Z: 14 8.644 1.985 0.221 0.318 0.923 0.692 CB 1.310 15 residues pruned to eliminate duplicates Z: 6 5.149 1.682 0.489 0.352 0.800 0.600 N 1.350 6 residues pruned to eliminate duplicates Z: 19 9.499 1.946 0.454 0.304 0.833 0.667 CB 1.181 19 residues pruned to eliminate duplicates Z: 6 2.842 1.845 -0.207 0.421 0.800 0.600 N 1.179 6 residues pruned to eliminate duplicates Z: 20 10.927 1.963 0.309 0.315 0.842 0.632 CB 1.420 19 residues pruned to eliminate duplicates Z: 6 2.346 1.415 0.240 0.271 0.800 0.400 N 0.970 6 1.720 1.475 1.193 0.158 0.400 0.400 N 0.903 ? Z: 20 27.671 1.895 0.823 0.867 0.947 0.684 CB 1.420 20 residues pruned to eliminate duplicates Z: 8 13.337 1.903 0.777 0.670 0.857 0.714 N 1.486 8 residues pruned to eliminate duplicates Z: 20 38.022 2.073 0.792 0.896 1.000 0.684 CB 1.682 21 residues pruned to eliminate duplicates Z: 19 22.901 1.902 1.076 0.757 0.889 0.444 CB 1.223 19 residues pruned to eliminate duplicates Z: 22 22.483 1.946 0.842 0.595 0.857 0.667 CB 1.458 22 residues pruned to eliminate duplicates Z: 20 42.280 2.082 1.094 0.924 1.000 0.842 CB 1.562 20 residues pruned to eliminate duplicates Z: 21 28.368 2.119 0.668 0.763 0.850 0.700 CB 1.672 21 residues pruned to eliminate duplicates Z: 24 33.587 2.032 0.872 0.760 0.913 0.739 CB 1.601 24 residues pruned to eliminate duplicates Z: 22 33.714 2.055 0.781 0.910 1.000 0.571 CB 1.426 22 residues pruned to eliminate duplicates Z: 31 30.988 2.011 0.663 0.667 0.933 0.633 CB 1.552 25 residues pruned to eliminate duplicates Z: 19 39.585 2.205 0.886 0.900 0.944 0.500 CB 1.697 19 residues pruned to eliminate duplicates Z: 21 36.102 2.114 0.972 0.885 0.900 0.550 CB 1.553 21 residues pruned to eliminate duplicates Z: 24 32.554 2.000 1.134 0.715 0.826 0.391 CB 1.585 24 residues pruned to eliminate duplicates Z: 22 37.071 2.047 0.992 0.820 1.000 0.476 CB 1.503 22 residues pruned to eliminate duplicates Z: 24 23.981 1.988 0.995 0.655 0.826 0.304 CB 1.322 24 residues pruned to eliminate duplicates Z: 21 20.424 1.943 0.799 0.616 0.850 0.550 CB 1.377 21 residues pruned to eliminate duplicates Z: 27 27.804 2.021 0.762 0.716 0.923 0.462 CB 1.364 27 residues pruned to eliminate duplicates Z: 27 29.031 2.035 0.965 0.709 0.885 0.500 CB 1.332 27 residues pruned to eliminate duplicates Z: 27 31.912 2.010 0.956 0.735 0.962 0.692 CB 1.340 27 residues pruned to eliminate duplicates Z: 16 5.654 1.463 0.342 0.360 0.733 0.533 CB 1.179 20 residues pruned to eliminate duplicates Z: 7 4.094 1.259 0.412 0.773 0.833 0.667 O 0.887 7 residues pruned to eliminate duplicates Z: 14 6.787 1.483 0.408 0.492 0.769 0.538 CB 1.182 14 residues pruned to eliminate duplicates Z: 7 2.451 1.241 0.506 0.409 0.667 0.000 N 0.883 7 residues pruned to eliminate duplicates Z: 15 5.063 1.367 0.292 0.343 0.786 0.286 N 1.157 15 residues pruned to eliminate duplicates Z: 12 4.962 1.379 0.677 0.283 0.727 0.273 N 1.137 12 residues pruned to eliminate duplicates Z: 9 4.589 1.556 0.259 0.515 0.750 0.375 N 1.088 9 residues pruned to eliminate duplicates Z: 9 5.047 1.612 0.508 0.313 0.750 0.250 N 1.204 9 residues pruned to eliminate duplicates Z: 9 6.474 1.581 0.376 0.456 1.000 0.125 N 1.101 8 residues pruned to eliminate duplicates Z: 6 3.255 1.670 0.573 0.303 0.600 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 7 4.300 1.596 0.599 0.423 0.667 0.500 N 1.119 6 residues pruned to eliminate duplicates Z: 7 3.496 1.603 0.333 0.333 0.667 0.500 CB 1.204 Z: 6 5.906 1.651 0.330 0.491 1.000 0.800 N 1.213 4 residues pruned to eliminate duplicates Z: 7 14.579 2.234 0.519 0.600 1.000 0.667 N 1.595 4 residues pruned to eliminate duplicates Z: 7 8.199 1.905 0.323 0.547 0.833 0.500 N 1.522 7 residues pruned to eliminate duplicates Z: 16 15.938 2.021 0.638 0.381 1.000 0.667 CB 1.411 12 residues pruned to eliminate duplicates Z: 6 14.335 1.980 0.915 0.765 0.800 0.400 CA 1.671 6 residues pruned to eliminate duplicates Z: 16 15.538 2.032 0.688 0.437 0.867 0.533 CB 1.441 16 residues pruned to eliminate duplicates Z: 10 14.509 1.697 1.112 0.635 0.889 0.667 O 1.338 10 residues pruned to eliminate duplicates Z: 19 15.912 1.908 0.612 0.462 0.778 0.444 N 1.630 19 residues pruned to eliminate duplicates Z: 9 9.743 1.972 0.399 0.592 1.000 0.375 CB 1.144 19 residues pruned to eliminate duplicates Z: 7 8.248 1.921 0.245 0.789 1.000 0.667 CB 1.092 6 residues pruned to eliminate duplicates Z: 7 8.714 1.987 0.208 0.886 1.000 0.833 CB 1.070 7 residues pruned to eliminate duplicates Z: 9 8.381 1.948 0.273 0.633 1.000 0.625 CB 1.055 9 residues pruned to eliminate duplicates Z: 14 10.918 1.910 0.386 0.554 0.923 0.538 CB 1.176 11 residues pruned to eliminate duplicates Z: 10 8.071 1.824 0.438 0.615 1.000 0.667 CB 0.920 10 residues pruned to eliminate duplicates Z: 12 9.129 1.924 0.305 0.567 0.818 0.545 CB 1.255 12 residues pruned to eliminate duplicates Z: 14 8.716 1.800 0.329 0.492 0.846 0.308 CB 1.204 14 residues pruned to eliminate duplicates Z: 16 10.079 1.852 0.353 0.519 0.933 0.400 CB 1.092 13 residues pruned to eliminate duplicates Z: 6 2.512 1.533 0.291 0.100 0.800 0.200 CB 1.183 4 residues pruned to eliminate duplicates Z: 9 4.205 1.312 0.329 0.503 0.875 0.750 O 0.972 Z: 12 11.021 1.874 0.547 0.768 0.818 0.545 CB 1.104 13 residues pruned to eliminate duplicates Z: 10 10.436 2.032 0.516 0.749 0.889 0.667 CB 1.017 10 residues pruned to eliminate duplicates Z: 11 8.704 1.875 0.419 0.652 0.800 0.800 CB 1.123 11 residues pruned to eliminate duplicates Z: 13 8.000 1.775 0.385 0.557 0.750 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 9 10.725 2.078 0.404 0.737 0.875 0.750 CB 1.201 9 residues pruned to eliminate duplicates Z: 9 9.247 2.063 0.374 0.764 0.875 0.750 CB 1.043 9 residues pruned to eliminate duplicates Z: 10 8.133 2.039 0.333 0.763 0.889 0.556 CB 0.888 10 residues pruned to eliminate duplicates Z: 36 17.750 2.007 0.551 0.441 0.771 0.429 CB 1.327 51 residues pruned to eliminate duplicates Z: 9 8.424 1.862 0.408 0.801 0.875 0.625 CB 0.998 9 residues pruned to eliminate duplicates Z: 27 17.757 1.907 0.690 0.520 0.769 0.462 CB 1.377 27 residues pruned to eliminate duplicates Z: 33 19.838 2.023 0.593 0.506 0.875 0.500 CB 1.236 33 residues pruned to eliminate duplicates Z: 37 19.100 1.957 0.659 0.353 0.806 0.500 CB 1.426 37 residues pruned to eliminate duplicates Z: 10 11.641 1.767 0.598 0.822 0.889 0.778 CB 1.169 10 residues pruned to eliminate duplicates Z: 24 17.807 2.028 0.505 0.449 0.870 0.652 CB 1.474 24 residues pruned to eliminate duplicates Z: 23 19.107 2.121 0.518 0.510 0.864 0.636 CB 1.451 23 residues pruned to eliminate duplicates Z: 20 20.157 2.031 0.658 0.547 0.895 0.579 CB 1.467 20 residues pruned to eliminate duplicates Z: 19 16.762 2.051 0.399 0.560 0.944 0.722 CB 1.376 19 residues pruned to eliminate duplicates Z: 25 20.518 2.109 0.562 0.512 0.875 0.625 CB 1.435 25 residues pruned to eliminate duplicates Z: 24 17.622 2.029 0.558 0.473 0.870 0.652 CB 1.375 24 residues pruned to eliminate duplicates Z: 30 18.818 2.025 0.668 0.446 0.793 0.517 CB 1.378 30 residues pruned to eliminate duplicates Z: 29 17.114 2.043 0.596 0.450 0.821 0.643 CB 1.270 29 residues pruned to eliminate duplicates Z: 20 16.396 2.030 0.715 0.511 0.789 0.579 CB 1.354 20 residues pruned to eliminate duplicates Z: 35 16.557 1.965 0.712 0.456 0.765 0.471 CB 1.155 35 residues pruned to eliminate duplicates Z: 6 6.389 2.043 0.237 0.402 1.000 0.400 CB 1.253 6 residues pruned to eliminate duplicates Z: 30 17.102 2.030 0.558 0.387 0.862 0.483 CB 1.314 30 residues pruned to eliminate duplicates Z: 23 19.178 2.063 0.561 0.479 0.864 0.591 CB 1.503 23 residues pruned to eliminate duplicates Z: 38 26.171 2.138 0.719 0.523 0.784 0.568 CB 1.460 38 residues pruned to eliminate duplicates Z: 33 23.674 2.060 0.756 0.437 0.781 0.438 CB 1.580 33 residues pruned to eliminate duplicates Z: 29 21.257 2.059 0.644 0.454 0.821 0.393 CB 1.513 29 residues pruned to eliminate duplicates Z: 35 18.270 2.025 0.700 0.403 0.706 0.441 CB 1.428 35 residues pruned to eliminate duplicates Z: 27 20.915 2.087 0.569 0.499 0.846 0.538 CB 1.483 27 residues pruned to eliminate duplicates Z: 54 23.070 2.049 0.702 0.379 0.830 0.491 CB 1.245 54 residues pruned to eliminate duplicates Z: 38 26.709 2.124 0.786 0.540 0.811 0.541 CB 1.373 38 residues pruned to eliminate duplicates Z: 31 18.666 2.053 0.548 0.427 0.800 0.467 CB 1.446 31 residues pruned to eliminate duplicates Z: 10 19.507 2.199 1.009 0.799 0.778 0.667 CB 1.456 10 residues pruned to eliminate duplicates Z: 25 24.839 2.100 0.786 0.544 0.917 0.667 CB 1.413 25 residues pruned to eliminate duplicates Z: 49 27.422 2.083 0.798 0.523 0.812 0.583 CB 1.272 48 residues pruned to eliminate duplicates Z: 10 21.521 2.202 0.952 0.856 1.000 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 13 15.090 2.164 0.852 0.586 0.667 0.583 CB 1.501 13 residues pruned to eliminate duplicates Z: 13 23.225 2.218 1.141 0.611 0.917 0.417 CB 1.386 13 residues pruned to eliminate duplicates Z: 47 24.489 2.058 0.580 0.439 0.783 0.522 CB 1.511 47 residues pruned to eliminate duplicates Z: 11 22.051 2.105 1.149 0.669 0.900 0.600 CB 1.466 11 residues pruned to eliminate duplicates Z: 10 10.577 2.117 0.888 0.512 0.667 0.222 CB 1.307 10 residues pruned to eliminate duplicates Z: 26 19.825 2.141 0.645 0.575 0.840 0.360 CB 1.247 26 residues pruned to eliminate duplicates Z: 15 16.445 2.067 0.679 0.538 0.857 0.571 CB 1.424 15 residues pruned to eliminate duplicates Z: 19 20.617 2.121 0.819 0.513 0.944 0.389 CB 1.316 19 residues pruned to eliminate duplicates Z: 23 10.475 2.020 0.468 0.389 0.909 0.273 CB 0.932 23 residues pruned to eliminate duplicates Z: 24 27.218 2.155 0.953 0.570 0.913 0.391 CB 1.381 24 residues pruned to eliminate duplicates Z: 21 16.531 2.066 0.718 0.399 0.950 0.500 CB 1.219 21 residues pruned to eliminate duplicates Z: 16 10.945 2.022 0.391 0.372 0.933 0.533 CB 1.235 16 residues pruned to eliminate duplicates Z: 52 26.923 2.070 0.717 0.478 0.804 0.510 CB 1.350 52 residues pruned to eliminate duplicates Z: 23 11.047 2.026 0.479 0.356 0.864 0.455 CB 1.063 23 residues pruned to eliminate duplicates Z: 20 15.157 2.116 0.626 0.414 1.000 0.421 CB 1.106 20 residues pruned to eliminate duplicates Z: 21 21.026 2.051 0.988 0.451 0.900 0.500 CB 1.348 21 residues pruned to eliminate duplicates Z: 24 22.908 2.135 0.756 0.542 0.870 0.522 CB 1.406 24 residues pruned to eliminate duplicates Z: 22 11.152 2.053 0.606 0.400 0.810 0.381 CB 1.014 22 residues pruned to eliminate duplicates Z: 29 20.110 2.111 0.554 0.505 0.893 0.714 CB 1.291 29 residues pruned to eliminate duplicates Z: 31 20.116 2.074 0.644 0.489 0.933 0.600 CB 1.166 31 residues pruned to eliminate duplicates Z: 29 22.500 2.135 0.714 0.490 0.964 0.643 CB 1.217 29 residues pruned to eliminate duplicates Z: 28 23.253 2.186 0.604 0.529 0.963 0.630 CB 1.288 28 residues pruned to eliminate duplicates Z: 26 17.880 2.062 0.756 0.422 0.960 0.640 CB 1.116 26 residues pruned to eliminate duplicates Z: 13 4.504 1.800 0.469 0.256 0.667 0.417 CB 0.977 13 residues pruned to eliminate duplicates Z: 6 6.662 1.618 0.647 0.410 1.000 0.200 CB 1.229 5 residues pruned to eliminate duplicates Z: 9 8.852 1.949 0.242 0.815 1.000 1.000 CB 0.983 9 residues pruned to eliminate duplicates Z: 12 10.442 1.915 0.507 0.553 0.909 0.818 CB 1.140 12 residues pruned to eliminate duplicates Z: 11 8.129 1.804 0.631 0.423 0.800 0.600 CB 1.183 11 residues pruned to eliminate duplicates Z: 8 5.003 1.945 0.054 0.465 1.000 0.429 CB 0.956 8 residues pruned to eliminate duplicates Z: 10 7.210 1.909 0.176 0.488 0.667 0.444 O 1.626 10 residues pruned to eliminate duplicates Z: 9 10.098 1.957 0.413 0.753 0.875 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 18 18.430 2.078 0.445 0.669 0.882 0.647 CB 1.444 18 residues pruned to eliminate duplicates Z: 30 28.136 2.186 0.640 0.564 0.966 0.483 CB 1.419 30 residues pruned to eliminate duplicates Z: 31 24.549 2.112 0.546 0.583 0.933 0.533 CB 1.359 31 residues pruned to eliminate duplicates Z: 19 22.582 2.085 0.612 0.669 0.889 0.444 CB 1.525 19 residues pruned to eliminate duplicates Z: 11 20.797 2.115 0.780 0.829 0.900 0.700 N 1.460 11 residues pruned to eliminate duplicates Z: 25 30.719 2.185 0.697 0.633 0.958 0.625 CB 1.558 25 residues pruned to eliminate duplicates Z: 36 28.691 2.141 0.669 0.589 0.914 0.543 CB 1.363 38 residues pruned to eliminate duplicates Z: 19 21.340 2.066 0.777 0.745 0.833 0.333 CB 1.320 19 residues pruned to eliminate duplicates Z: 16 15.369 2.209 0.622 0.492 0.800 0.533 CB 1.395 16 residues pruned to eliminate duplicates Z: 18 24.632 2.245 0.772 0.607 0.941 0.588 CB 1.442 18 residues pruned to eliminate duplicates Z: 36 24.582 2.096 0.552 0.577 0.886 0.657 CB 1.339 36 residues pruned to eliminate duplicates Z: 23 29.027 2.160 0.803 0.735 0.955 0.636 CB 1.348 23 residues pruned to eliminate duplicates Z: 22 25.460 2.162 0.789 0.744 0.857 0.476 CB 1.347 22 residues pruned to eliminate duplicates Z: 27 15.911 2.092 0.682 0.456 0.808 0.462 CB 1.149 27 residues pruned to eliminate duplicates Z: 24 31.984 2.213 0.723 0.678 0.957 0.565 CB 1.553 24 residues pruned to eliminate duplicates Z: 24 26.834 2.110 0.682 0.674 0.870 0.391 CB 1.544 24 residues pruned to eliminate duplicates Z: 30 26.547 2.132 0.652 0.605 0.931 0.552 CB 1.360 30 residues pruned to eliminate duplicates 391 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 12 D: 6 E: 7 F: 6 G: 6 H: 11 I: 11 J: 17 K: 35 L: 13 M: 9 N: 10 O: 12 P: 23 Q: 20 R: 26 S: 15 T: 12 U: 18 V: 25 W: 29 X: 25 Y: 30 CC for partial structure against native data = 21.76 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.564, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.650, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.738, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.737, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.732, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.729, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3234 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 702 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 14.484 1.900 0.647 0.867 1.000 0.600 O 1.514 B: 20 36.297 2.190 0.779 0.876 0.947 0.474 CB 1.640 C: 6 16.711 1.944 0.747 0.826 1.000 0.800 O 1.659 6 residues pruned to eliminate duplicates D: 22 36.305 2.129 0.575 0.908 1.000 0.905 CB 1.678 E: 27 20.080 1.866 0.501 0.678 0.962 0.577 CB 1.241 F: 11 12.805 1.831 0.953 0.769 0.800 0.300 CB 1.116 11 residues pruned to eliminate duplicates G: 22 29.379 2.103 0.387 0.867 1.000 0.905 CB 1.608 22 residues pruned to eliminate duplicates H: 19 17.179 2.145 0.575 0.453 1.000 0.500 CB 1.258 I: 24 27.054 2.058 0.710 0.707 0.957 0.652 CB 1.388 27 residues pruned to eliminate duplicates J: 19 13.718 2.033 0.491 0.408 0.889 0.500 CB 1.322 15 residues pruned to eliminate duplicates K: 10 5.589 1.874 0.189 0.370 0.889 0.444 CB 1.081 L: 10 18.140 2.078 0.747 0.828 1.000 0.778 CB 1.254 5 residues pruned to eliminate duplicates M: 20 35.336 2.106 0.817 0.923 0.895 0.632 CB 1.664 19 residues pruned to eliminate duplicates N: 22 14.811 2.059 0.518 0.410 1.000 0.524 CB 1.136 22 residues pruned to eliminate duplicates O: 20 23.981 1.955 0.700 0.796 0.842 0.474 CB 1.516 20 residues pruned to eliminate duplicates P: 13 6.426 1.831 0.318 0.422 0.917 0.500 CB 0.910 10 residues pruned to eliminate duplicates Q: 9 7.800 1.945 0.216 0.505 1.000 0.625 CB 1.160 12 residues pruned to eliminate duplicates R: 24 31.721 1.980 0.906 0.854 1.000 0.565 CB 1.295 22 residues pruned to eliminate duplicates S: 23 17.401 2.141 0.731 0.436 0.955 0.591 CB 1.120 23 residues pruned to eliminate duplicates T: 7 5.418 1.785 0.315 0.539 1.000 0.500 CB 0.908 U: 14 20.781 1.972 0.730 0.865 1.000 0.692 CB 1.238 14 residues pruned to eliminate duplicates V: 14 12.742 2.039 0.249 0.716 0.923 0.692 CB 1.237 7 1.908 1.724 0.307 0.346 0.333 0.167 N 1.226 ? W: 16 19.586 1.884 0.358 0.776 1.000 0.733 CB 1.549 X: 9 15.790 2.186 0.593 0.518 0.875 0.500 CB 1.800 6 residues pruned to eliminate duplicates Y: 10 11.700 1.859 0.784 0.802 1.000 1.000 CB 0.903 10 residues pruned to eliminate duplicates Z: 22 24.364 2.103 0.786 0.612 1.000 0.429 CB 1.273 21 residues pruned to eliminate duplicates Z: 11 17.345 2.057 0.416 0.857 1.000 0.800 CB 1.389 12 residues pruned to eliminate duplicates Z: 24 28.961 2.040 0.529 0.846 0.957 0.739 CB 1.504 24 residues pruned to eliminate duplicates Z: 7 5.028 1.948 0.505 0.503 1.000 0.667 CB 0.698 Z: 8 11.123 1.968 0.352 0.879 1.000 0.714 CB 1.146 Z: 20 9.431 2.028 0.277 0.309 0.895 0.526 CB 1.154 13 residues pruned to eliminate duplicates Z: 22 29.517 2.000 0.508 0.848 1.000 0.619 CB 1.584 21 residues pruned to eliminate duplicates Z: 19 39.717 2.178 0.881 0.905 0.944 0.778 CB 1.721 21 residues pruned to eliminate duplicates Z: 20 11.827 1.992 0.268 0.377 0.895 0.526 CB 1.369 7 residues pruned to eliminate duplicates Z: 26 13.438 1.925 0.418 0.466 0.840 0.600 CB 1.213 Z: 11 5.628 1.937 0.021 0.271 0.800 0.600 CA 1.458 11 residues pruned to eliminate duplicates Z: 7 3.574 1.570 0.116 0.518 0.667 0.667 O 1.228 Z: 27 15.407 1.862 0.548 0.493 0.885 0.615 CB 1.194 14 residues pruned to eliminate duplicates Z: 16 19.209 1.905 0.460 0.861 1.000 0.733 N 1.310 16 residues pruned to eliminate duplicates Z: 22 36.199 2.090 0.834 0.895 0.952 0.714 CB 1.551 22 residues pruned to eliminate duplicates Z: 14 17.600 2.060 0.346 0.786 0.923 0.615 CB 1.483 12 residues pruned to eliminate duplicates Z: 11 9.198 1.901 0.486 0.793 1.000 0.700 CB 0.796 Z: 23 24.313 1.938 0.501 0.870 0.955 0.818 CB 1.363 22 residues pruned to eliminate duplicates Z: 16 14.815 1.895 0.343 0.851 0.933 0.667 CB 1.192 Z: 12 12.593 1.998 0.124 0.800 1.000 0.545 CB 1.300 12 residues pruned to eliminate duplicates Z: 11 7.299 1.899 0.393 0.358 0.800 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 9 13.176 1.960 0.753 0.807 1.000 0.500 CB 1.038 9 residues pruned to eliminate duplicates Z: 11 13.884 1.930 0.510 0.797 1.000 0.700 CB 1.161 11 residues pruned to eliminate duplicates Z: 7 6.256 1.967 0.001 0.686 0.833 0.667 CB 1.312 Z: 8 11.750 1.849 0.583 0.779 0.857 0.714 CB 1.384 8 residues pruned to eliminate duplicates Z: 8 5.762 1.799 0.347 0.395 0.714 0.429 N 1.406 Z: 6 2.344 1.808 0.326 0.644 0.800 0.400 CB 0.478 Z: 9 6.704 1.706 0.737 0.525 1.000 0.625 CB 0.781 Z: 11 14.823 1.791 0.656 0.804 0.900 0.700 CB 1.348 Z: 30 17.701 2.008 0.265 0.586 0.862 0.586 CB 1.382 39 residues pruned to eliminate duplicates Z: 7 12.007 1.679 1.204 0.830 1.000 0.667 CB 0.997 Z: 12 17.097 1.940 0.508 0.865 1.000 0.909 CB 1.291 14 residues pruned to eliminate duplicates Z: 22 27.119 2.056 0.749 0.794 0.905 0.619 CB 1.405 22 residues pruned to eliminate duplicates Z: 10 16.487 1.785 0.678 0.800 1.000 1.000 CB 1.411 Z: 25 25.332 1.979 0.423 0.859 0.958 0.875 CB 1.411 25 residues pruned to eliminate duplicates Z: 20 23.050 1.983 0.904 0.886 0.737 0.526 N 1.371 22 residues pruned to eliminate duplicates Z: 32 17.285 1.968 0.345 0.645 0.742 0.645 CB 1.380 31 residues pruned to eliminate duplicates Z: 10 9.016 1.981 0.220 0.666 0.889 0.667 CB 1.199 Z: 10 9.782 1.660 0.800 0.682 0.778 0.556 CB 1.187 10 residues pruned to eliminate duplicates Z: 12 14.184 1.889 0.557 0.812 1.000 0.818 CB 1.108 10 residues pruned to eliminate duplicates Z: 20 34.599 2.136 0.732 0.913 0.947 0.684 CB 1.603 20 residues pruned to eliminate duplicates Z: 13 14.252 1.679 0.704 0.805 1.000 0.833 CB 1.102 10 residues pruned to eliminate duplicates Z: 9 5.958 1.893 0.488 0.818 0.875 0.750 CB 0.648 9 residues pruned to eliminate duplicates Z: 27 17.974 2.094 0.579 0.432 0.885 0.577 CB 1.294 25 residues pruned to eliminate duplicates Z: 13 25.240 1.996 0.740 0.855 1.000 0.583 CB 1.549 13 residues pruned to eliminate duplicates Z: 12 12.507 1.783 0.557 0.841 0.909 0.545 CB 1.115 12 residues pruned to eliminate duplicates Z: 6 7.255 1.780 0.212 0.746 1.000 1.000 N 1.207 6 residues pruned to eliminate duplicates Z: 10 8.289 1.635 0.330 0.726 1.000 0.556 CB 1.036 10 residues pruned to eliminate duplicates Z: 12 12.346 1.776 0.287 0.794 1.000 0.364 N 1.258 12 residues pruned to eliminate duplicates Z: 14 9.324 1.948 0.280 0.393 0.923 0.538 CB 1.258 14 residues pruned to eliminate duplicates Z: 6 3.237 1.916 -0.107 0.608 1.000 0.400 CB 0.764 6 residues pruned to eliminate duplicates Z: 14 18.033 1.926 0.773 0.889 0.846 0.846 CB 1.246 14 residues pruned to eliminate duplicates Z: 13 17.721 1.965 0.394 0.897 1.000 0.917 CB 1.337 13 residues pruned to eliminate duplicates Z: 23 18.671 2.028 0.614 0.499 0.864 0.727 CB 1.409 23 residues pruned to eliminate duplicates Z: 7 5.698 1.789 0.071 0.540 1.000 0.667 CB 1.166 Z: 6 4.671 2.000 0.019 0.839 1.000 0.800 CB 0.766 Z: 22 40.254 2.080 1.126 0.906 1.000 0.429 CB 1.414 20 residues pruned to eliminate duplicates Z: 10 7.360 1.742 0.190 0.776 0.778 0.556 CB 1.192 10 residues pruned to eliminate duplicates Z: 12 8.313 1.907 0.192 0.442 0.909 0.364 CB 1.287 10 residues pruned to eliminate duplicates Z: 11 14.104 1.763 0.487 0.837 1.000 0.300 CB 1.273 12 residues pruned to eliminate duplicates Z: 13 9.220 1.890 0.125 0.537 0.917 0.750 CB 1.316 Z: 9 5.510 2.039 0.069 0.584 0.750 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 19 13.199 2.130 0.698 0.423 0.889 0.444 CB 1.049 19 residues pruned to eliminate duplicates Z: 6 4.282 1.820 -0.186 0.704 1.000 0.800 N 1.074 Z: 10 14.557 1.953 0.540 0.923 1.000 0.889 CB 1.134 10 residues pruned to eliminate duplicates Z: 10 18.689 2.024 1.115 0.849 0.889 0.667 CB 1.214 10 residues pruned to eliminate duplicates Z: 6 6.345 1.762 0.287 0.630 0.800 0.800 CB 1.385 Z: 15 18.035 1.807 0.659 0.769 0.857 0.643 N 1.478 15 residues pruned to eliminate duplicates Z: 14 7.228 1.758 0.156 0.599 0.846 0.538 CB 1.061 20 residues pruned to eliminate duplicates Z: 12 5.701 1.799 0.532 0.272 0.727 0.545 CB 1.111 12 residues pruned to eliminate duplicates Z: 22 28.405 2.080 0.442 0.891 1.000 0.810 CB 1.486 24 residues pruned to eliminate duplicates Z: 7 2.252 1.508 0.064 0.279 0.833 0.500 CB 0.883 Z: 6 4.220 1.794 -0.192 0.523 1.000 0.800 CB 1.272 Z: 13 12.341 1.636 0.743 0.796 0.917 0.750 CB 1.051 11 residues pruned to eliminate duplicates Z: 23 8.953 1.868 0.209 0.363 0.864 0.545 CB 1.133 23 residues pruned to eliminate duplicates Z: 6 14.121 1.902 0.944 0.786 0.800 0.600 CA 1.659 Z: 7 7.211 1.621 0.622 0.691 1.000 0.667 CB 0.940 7 residues pruned to eliminate duplicates Z: 16 9.759 1.824 0.436 0.387 0.733 0.400 N 1.479 7 residues pruned to eliminate duplicates Z: 9 8.658 1.736 0.340 0.826 0.750 0.500 N 1.323 9 residues pruned to eliminate duplicates Z: 13 15.894 1.905 0.424 0.822 1.000 0.750 CB 1.279 13 residues pruned to eliminate duplicates Z: 12 8.052 1.899 0.174 0.450 0.818 0.636 CB 1.401 12 residues pruned to eliminate duplicates Z: 7 9.944 1.832 0.261 0.653 1.000 0.667 CB 1.525 Z: 9 2.662 1.484 0.117 0.184 1.000 0.625 CB 0.831 7 residues pruned to eliminate duplicates Z: 7 3.886 1.799 0.223 0.292 0.667 0.667 O 1.366 7 residues pruned to eliminate duplicates Z: 8 5.097 1.869 0.031 0.809 1.000 0.714 CB 0.764 8 residues pruned to eliminate duplicates Z: 12 11.407 1.822 0.364 0.754 0.818 0.545 CB 1.349 12 residues pruned to eliminate duplicates Z: 9 12.904 2.034 0.608 0.846 1.000 0.875 CB 1.036 9 residues pruned to eliminate duplicates Z: 16 25.820 2.068 0.515 0.825 1.000 0.733 CB 1.606 16 residues pruned to eliminate duplicates Z: 13 3.841 1.823 0.270 0.422 0.750 0.167 CB 0.692 10 residues pruned to eliminate duplicates Z: 24 29.245 1.956 0.830 0.853 1.000 0.783 CB 1.259 24 residues pruned to eliminate duplicates 6 0.363 1.404 0.376 0.674 0.800 0.600 CB 0.090 ? Z: 25 26.197 1.950 0.406 0.859 0.958 0.833 CB 1.497 25 residues pruned to eliminate duplicates Z: 12 12.984 1.932 0.526 0.822 1.000 0.818 CB 1.005 12 residues pruned to eliminate duplicates Z: 22 33.414 2.083 0.801 0.903 1.000 0.667 CB 1.385 22 residues pruned to eliminate duplicates Z: 19 11.087 2.032 0.372 0.478 0.833 0.389 CB 1.150 19 residues pruned to eliminate duplicates Z: 6 3.883 1.801 -0.162 0.845 1.000 1.000 CB 0.856 5 residues pruned to eliminate duplicates Z: 21 28.544 1.945 0.743 0.885 1.000 0.550 CB 1.359 21 residues pruned to eliminate duplicates Z: 6 2.060 1.732 0.220 0.638 0.400 0.400 CB 0.958 Z: 8 3.657 1.618 0.098 0.733 0.571 0.571 CB 1.103 Z: 12 17.574 1.965 0.488 0.917 1.000 0.818 CB 1.279 12 residues pruned to eliminate duplicates Z: 8 10.790 1.863 0.563 0.877 1.000 0.714 CB 1.018 8 residues pruned to eliminate duplicates Z: 12 12.550 2.002 0.479 0.359 1.000 0.455 CB 1.488 18 residues pruned to eliminate duplicates Z: 9 6.837 1.647 0.378 0.581 0.750 0.375 N 1.314 Z: 11 12.876 1.878 0.685 0.850 1.000 0.800 CB 0.953 11 residues pruned to eliminate duplicates Z: 6 10.132 1.892 0.345 0.676 1.000 0.800 CB 1.513 5 residues pruned to eliminate duplicates Z: 8 12.628 1.667 0.538 0.885 1.000 1.000 CB 1.344 8 residues pruned to eliminate duplicates Z: 12 16.720 1.787 0.525 0.861 1.000 0.909 CB 1.359 12 residues pruned to eliminate duplicates Z: 20 18.675 2.014 0.894 0.473 0.947 0.526 CB 1.219 20 residues pruned to eliminate duplicates Z: 10 7.029 1.759 0.237 0.867 1.000 0.778 CB 0.787 10 residues pruned to eliminate duplicates Z: 21 10.869 1.816 0.359 0.301 0.950 0.550 CB 1.294 21 residues pruned to eliminate duplicates Z: 9 7.329 1.923 0.256 0.452 0.750 0.625 CB 1.504 10 residues pruned to eliminate duplicates Z: 10 7.579 1.543 0.856 0.756 0.778 0.556 CB 0.903 8 residues pruned to eliminate duplicates Z: 7 3.568 1.613 0.177 0.320 0.833 0.333 CB 1.123 Z: 17 14.805 2.060 0.353 0.660 0.938 0.625 CB 1.220 17 residues pruned to eliminate duplicates Z: 30 19.236 1.908 0.508 0.540 0.897 0.655 CB 1.332 30 residues pruned to eliminate duplicates Z: 9 5.179 1.862 0.012 0.778 1.000 0.625 CB 0.760 Z: 6 6.176 1.769 0.444 0.604 0.800 0.800 CB 1.223 Z: 8 3.430 1.600 0.714 0.261 0.714 0.571 CB 0.869 Z: 10 15.756 1.913 0.906 0.824 0.889 0.778 CB 1.224 10 residues pruned to eliminate duplicates Z: 6 4.838 1.676 1.028 0.638 0.600 0.600 CB 0.932 Z: 10 3.742 1.476 0.352 0.246 0.667 0.333 CB 1.257 Z: 8 2.749 1.726 -0.112 0.432 0.857 0.429 CB 0.848 Z: 8 17.660 1.983 1.010 0.874 1.000 1.000 CB 1.219 15 residues pruned to eliminate duplicates Z: 15 22.440 1.946 0.391 0.881 1.000 1.000 CB 1.605 15 residues pruned to eliminate duplicates Z: 13 11.937 1.781 0.484 0.766 0.917 0.500 CB 1.123 13 residues pruned to eliminate duplicates Z: 15 9.653 1.798 0.195 0.850 1.000 0.714 CB 0.890 15 residues pruned to eliminate duplicates Z: 23 26.084 2.023 0.529 0.882 0.955 0.864 CB 1.362 23 residues pruned to eliminate duplicates Z: 23 30.960 2.020 0.670 0.805 1.000 0.773 CB 1.499 23 residues pruned to eliminate duplicates Z: 12 6.785 1.822 0.446 0.407 0.727 0.455 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 6.101 1.706 0.872 0.609 0.714 0.714 CB 0.911 10 residues pruned to eliminate duplicates Z: 6 2.047 1.675 -0.241 0.679 1.000 0.600 CB 0.610 6 residues pruned to eliminate duplicates Z: 10 4.538 1.917 0.246 0.357 1.000 0.222 CB 0.739 10 residues pruned to eliminate duplicates Z: 16 17.422 2.075 0.505 0.659 1.000 0.533 CB 1.242 16 residues pruned to eliminate duplicates Z: 9 3.260 1.577 0.570 0.396 0.875 0.375 CB 0.594 9 residues pruned to eliminate duplicates Z: 9 6.001 1.916 0.479 0.353 0.625 0.375 CB 1.405 9 residues pruned to eliminate duplicates Z: 6 4.003 2.095 0.027 0.827 0.800 0.600 CB 0.783 Z: 8 6.159 1.677 1.103 0.600 0.571 0.429 CB 1.051 Z: 7 7.253 1.754 0.536 0.612 0.833 0.500 CB 1.186 7 residues pruned to eliminate duplicates 8 1.853 1.196 0.685 0.312 0.857 0.286 CB 0.499 ? Z: 6 4.047 1.973 0.382 0.160 0.800 0.200 CB 1.257 Z: 20 12.426 2.015 0.397 0.448 0.895 0.526 CB 1.193 20 residues pruned to eliminate duplicates Z: 22 25.298 1.991 0.335 0.887 1.000 0.857 CB 1.497 22 residues pruned to eliminate duplicates Z: 7 2.227 1.557 0.579 0.415 0.833 0.667 N 0.485 Z: 6 4.491 1.715 -0.010 0.637 1.000 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 7 2.055 1.858 0.266 0.392 0.500 0.333 CB 0.800 Z: 6 2.089 1.466 0.365 0.426 0.600 0.400 N 0.840 Z: 6 2.233 1.485 0.401 0.310 0.600 0.600 N 0.988 Z: 6 4.735 1.918 0.113 0.309 0.800 0.600 CB 1.533 6 residues pruned to eliminate duplicates Z: 7 8.133 1.839 0.455 0.683 0.833 0.833 CB 1.259 Z: 6 3.571 1.733 0.188 0.298 0.800 0.600 O 1.215 Z: 7 7.074 1.607 0.795 0.419 0.833 0.667 CB 1.307 Z: 15 6.470 1.494 0.517 0.764 0.786 0.500 CB 0.769 12 residues pruned to eliminate duplicates Z: 9 8.960 1.814 0.352 0.596 0.750 0.625 O 1.572 9 residues pruned to eliminate duplicates Z: 9 5.580 1.457 0.336 0.554 0.875 0.250 CB 1.099 9 residues pruned to eliminate duplicates Z: 8 3.203 1.470 0.374 0.251 0.714 0.429 N 1.117 Z: 7 8.787 1.718 0.356 0.606 1.000 0.667 N 1.392 7 residues pruned to eliminate duplicates Z: 9 4.950 1.740 0.249 0.644 0.750 0.625 CB 0.939 Z: 7 3.068 1.597 -0.103 0.447 1.000 0.500 CB 0.923 Z: 15 9.842 1.759 0.221 0.589 0.857 0.643 CB 1.312 13 residues pruned to eliminate duplicates Z: 6 2.046 1.486 0.715 0.597 0.400 0.200 CB 0.818 Z: 12 16.841 2.088 0.643 0.525 0.818 0.636 CB 1.765 9 residues pruned to eliminate duplicates Z: 8 6.451 1.698 0.160 0.692 0.857 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 11 9.035 1.609 0.455 0.674 1.000 0.700 CB 1.040 11 residues pruned to eliminate duplicates Z: 6 2.245 1.241 0.685 0.663 0.800 0.600 CB 0.516 Z: 8 10.718 1.605 1.183 0.699 1.000 0.714 CB 0.964 Z: 6 3.148 1.505 0.735 0.290 0.600 0.400 CB 1.137 Z: 10 8.858 1.707 0.243 0.705 1.000 0.889 CB 1.155 10 residues pruned to eliminate duplicates Z: 13 9.800 1.885 0.201 0.560 0.917 0.667 CB 1.286 13 residues pruned to eliminate duplicates Z: 6 2.017 1.135 0.325 0.404 0.800 0.400 CB 0.829 Z: 7 5.094 1.399 0.324 0.825 0.833 0.500 CB 1.017 Z: 14 3.497 1.592 0.127 0.238 0.692 0.462 CB 1.058 Z: 6 5.734 1.169 1.522 0.791 1.000 0.800 CA 0.673 Z: 19 42.546 2.263 0.871 0.864 1.000 0.611 CB 1.736 20 residues pruned to eliminate duplicates Z: 7 5.689 1.739 0.611 0.362 0.833 0.667 N 1.154 Z: 15 10.687 1.902 0.535 0.714 0.929 0.714 CB 0.868 15 residues pruned to eliminate duplicates Z: 8 4.691 1.673 0.314 0.528 0.857 0.429 CB 0.915 6 residues pruned to eliminate duplicates Z: 9 4.728 1.960 0.431 0.452 0.875 0.625 CB 0.715 9 residues pruned to eliminate duplicates Z: 6 6.711 1.893 0.257 0.862 1.000 0.800 CB 0.926 6 residues pruned to eliminate duplicates Z: 7 3.635 1.502 0.340 0.501 0.833 0.667 CB 0.884 Z: 25 18.223 2.000 0.746 0.438 0.917 0.417 CB 1.239 31 residues pruned to eliminate duplicates Z: 11 9.455 1.631 0.414 0.838 0.900 0.500 CB 1.076 8 residues pruned to eliminate duplicates Z: 8 3.024 1.183 0.683 0.435 0.714 0.429 C 0.859 Z: 7 5.440 1.449 0.396 0.816 0.833 0.833 CB 1.001 6 residues pruned to eliminate duplicates Z: 11 11.742 1.854 0.492 0.785 0.900 0.800 CB 1.161 11 residues pruned to eliminate duplicates Z: 7 5.924 1.786 1.151 0.745 0.667 0.500 N 0.758 Z: 7 2.325 1.344 -0.211 0.506 0.833 0.833 O 1.068 Z: 14 8.766 1.793 0.054 0.543 0.923 0.538 CB 1.336 Z: 10 4.650 1.729 0.124 0.335 0.778 0.444 CB 1.229 10 residues pruned to eliminate duplicates Z: 19 16.720 2.148 0.501 0.485 1.000 0.611 CB 1.241 19 residues pruned to eliminate duplicates Z: 15 11.459 1.709 0.612 0.756 0.786 0.429 CB 1.126 15 residues pruned to eliminate duplicates Z: 19 31.111 2.110 0.847 0.803 0.889 0.833 CB 1.624 19 residues pruned to eliminate duplicates Z: 11 7.382 1.821 0.266 0.460 0.800 0.500 CB 1.319 10 residues pruned to eliminate duplicates Z: 13 5.023 1.590 0.143 0.406 0.750 0.417 CB 1.173 13 residues pruned to eliminate duplicates Z: 11 5.849 1.929 0.414 0.258 0.800 0.300 CB 1.118 Z: 12 6.028 1.676 0.495 0.423 0.727 0.636 CB 1.080 7 residues pruned to eliminate duplicates Z: 6 3.809 1.335 0.265 0.592 1.000 0.800 CB 0.923 Z: 6 3.184 1.614 0.222 0.726 0.600 0.600 CB 0.981 Z: 7 6.094 1.427 0.488 0.594 0.833 0.500 CB 1.285 Z: 6 2.440 1.109 0.554 0.483 0.800 0.800 N 0.805 Z: 11 3.968 1.861 0.368 0.297 0.600 0.200 CB 1.032 9 residues pruned to eliminate duplicates Z: 28 15.548 1.889 0.497 0.613 0.815 0.630 CB 1.167 28 residues pruned to eliminate duplicates Z: 19 9.852 1.797 0.278 0.553 0.833 0.556 CB 1.152 Z: 13 12.914 1.637 0.793 0.814 0.917 0.833 CB 1.054 13 residues pruned to eliminate duplicates Z: 15 17.663 1.946 0.852 0.614 1.000 0.500 CB 1.175 13 residues pruned to eliminate duplicates Z: 10 7.679 1.651 0.435 0.486 0.778 0.556 O 1.409 Z: 7 7.004 1.597 0.337 0.810 0.833 0.667 CB 1.227 8 residues pruned to eliminate duplicates 6 0.901 1.435 0.616 0.419 0.600 0.400 CB 0.315 ? Z: 6 5.985 1.459 0.221 0.747 1.000 0.600 CB 1.205 6 residues pruned to eliminate duplicates Z: 15 9.353 1.827 0.351 0.449 0.857 0.643 CB 1.246 15 residues pruned to eliminate duplicates Z: 6 4.083 1.685 0.344 0.713 0.600 0.400 N 1.107 4 residues pruned to eliminate duplicates Z: 9 4.759 1.778 0.154 0.293 0.750 0.625 CB 1.379 6 residues pruned to eliminate duplicates Z: 10 4.605 1.800 0.279 0.244 0.889 0.222 CB 1.009 10 residues pruned to eliminate duplicates Z: 16 10.552 1.715 0.249 0.671 0.933 0.800 CB 1.164 15 residues pruned to eliminate duplicates Z: 6 2.335 1.220 0.324 0.389 0.800 0.400 CB 0.909 Z: 9 9.085 1.893 0.442 0.846 1.000 0.750 CB 0.874 9 residues pruned to eliminate duplicates Z: 16 8.103 1.858 0.316 0.456 0.867 0.600 CB 1.033 16 residues pruned to eliminate duplicates Z: 7 3.263 1.583 -0.260 0.723 1.000 0.500 CB 0.930 7 residues pruned to eliminate duplicates 7 1.985 1.602 0.288 0.237 0.667 0.333 CB 0.800 ? Z: 6 4.082 1.532 0.783 0.432 0.800 0.600 CB 0.896 Z: 10 9.949 1.585 0.879 0.817 0.889 0.778 CB 0.951 10 residues pruned to eliminate duplicates Z: 10 3.981 1.483 0.291 0.353 0.667 0.222 CB 1.220 10 residues pruned to eliminate duplicates Z: 6 3.549 1.574 0.223 0.578 0.800 0.600 CB 0.957 Z: 6 2.025 0.970 0.964 0.756 1.000 0.800 CA 0.378 Z: 7 4.151 1.662 0.463 0.331 1.000 0.333 CB 0.839 Z: 7 2.846 1.393 0.419 0.409 0.833 0.500 N 0.776 Z: 6 4.785 1.730 0.859 0.745 0.600 0.600 CB 0.891 Using tripeptides from previous cycle as seeds Z: 6 5.438 1.542 0.489 0.427 1.000 0.400 CB 1.142 6 residues pruned to eliminate duplicates Z: 10 8.327 1.799 0.413 0.615 0.889 0.444 CB 1.102 22 residues pruned to eliminate duplicates Z: 6 5.031 1.340 1.246 0.410 1.000 0.800 N 0.821 6 residues pruned to eliminate duplicates Z: 12 13.148 1.929 0.775 0.559 0.818 0.364 CB 1.336 13 residues pruned to eliminate duplicates Z: 11 11.499 1.684 0.637 0.726 1.000 0.500 CB 1.075 10 residues pruned to eliminate duplicates Z: 9 16.171 1.920 0.677 0.778 1.000 0.875 CB 1.389 9 residues pruned to eliminate duplicates Z: 11 12.221 1.803 0.772 0.565 0.800 0.600 N 1.421 11 residues pruned to eliminate duplicates Z: 11 13.385 1.893 0.859 0.541 0.800 0.500 CB 1.444 12 residues pruned to eliminate duplicates Z: 10 11.763 1.824 0.417 0.761 0.889 0.778 CB 1.353 10 residues pruned to eliminate duplicates Z: 15 12.754 1.684 0.864 0.613 0.857 0.643 CB 1.138 14 residues pruned to eliminate duplicates Z: 13 17.620 1.742 0.726 0.834 1.000 0.833 CB 1.268 13 residues pruned to eliminate duplicates Z: 13 19.794 1.736 0.856 0.858 1.000 0.917 CB 1.306 13 residues pruned to eliminate duplicates Z: 12 19.104 1.837 0.763 0.824 1.000 0.818 CB 1.343 12 residues pruned to eliminate duplicates Z: 14 12.986 1.704 0.879 0.708 0.769 0.692 CB 1.211 14 residues pruned to eliminate duplicates Z: 6 4.139 1.646 0.227 0.350 1.000 0.200 CB 1.077 7 residues pruned to eliminate duplicates Z: 6 7.074 1.724 0.355 0.473 1.000 0.800 N 1.392 7 residues pruned to eliminate duplicates Z: 6 2.076 1.604 0.090 0.145 1.000 0.200 CB 0.823 6 residues pruned to eliminate duplicates Z: 13 5.206 1.598 0.183 0.223 0.917 0.250 N 1.200 10 residues pruned to eliminate duplicates Z: 7 6.623 1.967 0.205 0.686 1.000 0.833 CB 0.962 7 residues pruned to eliminate duplicates Z: 8 5.675 1.843 0.129 0.531 0.857 0.286 CB 1.166 8 residues pruned to eliminate duplicates Z: 12 5.754 1.789 0.592 0.340 0.727 0.455 CB 0.997 13 residues pruned to eliminate duplicates Z: 7 6.049 1.854 0.518 0.604 0.667 0.167 CB 1.192 7 residues pruned to eliminate duplicates Z: 11 6.610 1.818 0.394 0.474 0.800 0.600 CB 1.058 11 residues pruned to eliminate duplicates Z: 8 7.208 1.938 0.436 0.551 1.000 0.714 CB 0.931 7 residues pruned to eliminate duplicates Z: 7 4.986 1.974 0.335 0.664 0.833 0.667 CB 0.796 7 residues pruned to eliminate duplicates Z: 14 8.514 1.871 0.341 0.658 0.769 0.538 CB 1.056 14 residues pruned to eliminate duplicates Z: 16 12.151 1.907 0.310 0.741 0.933 0.400 CB 1.084 15 residues pruned to eliminate duplicates Z: 15 16.455 1.938 0.349 0.820 1.000 0.643 CB 1.275 15 residues pruned to eliminate duplicates Z: 12 12.511 1.964 0.203 0.787 0.909 0.545 CB 1.365 12 residues pruned to eliminate duplicates Z: 17 10.957 1.927 0.162 0.681 0.875 0.500 CB 1.184 17 residues pruned to eliminate duplicates Z: 16 14.630 1.888 0.471 0.654 0.867 0.467 CB 1.360 16 residues pruned to eliminate duplicates Z: 19 12.675 1.782 0.500 0.579 0.833 0.444 CB 1.243 19 residues pruned to eliminate duplicates Z: 15 16.004 1.939 0.375 0.782 1.000 0.571 CB 1.251 15 residues pruned to eliminate duplicates Z: 20 9.059 1.767 0.229 0.615 0.737 0.368 CB 1.165 20 residues pruned to eliminate duplicates Z: 16 12.478 1.929 0.278 0.699 0.867 0.667 CB 1.257 16 residues pruned to eliminate duplicates Z: 15 13.517 1.909 0.558 0.806 0.929 0.643 CB 1.001 15 residues pruned to eliminate duplicates Z: 19 9.825 1.792 0.603 0.585 0.833 0.556 CB 0.892 19 residues pruned to eliminate duplicates Z: 18 15.926 1.883 0.467 0.715 1.000 0.765 CB 1.151 18 residues pruned to eliminate duplicates Z: 14 13.311 1.848 0.562 0.788 1.000 0.692 CB 0.992 14 residues pruned to eliminate duplicates Z: 9 7.697 1.837 0.249 0.441 0.875 0.500 N 1.440 9 residues pruned to eliminate duplicates Z: 7 7.029 1.999 0.142 0.396 0.833 0.500 O 1.684 7 residues pruned to eliminate duplicates Z: 16 22.790 1.924 0.454 0.835 0.933 0.800 CA 1.688 16 residues pruned to eliminate duplicates Z: 8 8.690 1.811 -0.076 0.810 1.000 0.714 N 1.498 8 residues pruned to eliminate duplicates Z: 15 22.234 1.964 0.704 0.792 0.857 0.714 O 1.603 15 residues pruned to eliminate duplicates Z: 18 20.642 1.858 0.736 0.684 0.882 0.765 CB 1.485 18 residues pruned to eliminate duplicates Z: 17 17.050 1.842 0.589 0.734 0.875 0.562 CB 1.349 17 residues pruned to eliminate duplicates Z: 16 22.990 1.984 0.545 0.811 0.933 0.800 CB 1.583 16 residues pruned to eliminate duplicates Z: 16 16.062 1.878 0.542 0.686 0.867 0.600 CB 1.392 16 residues pruned to eliminate duplicates Z: 11 13.004 1.858 1.052 0.434 0.800 0.600 CB 1.445 11 residues pruned to eliminate duplicates Z: 30 17.586 1.998 0.293 0.592 0.828 0.655 CB 1.399 30 residues pruned to eliminate duplicates Z: 12 12.988 1.834 0.797 0.477 0.818 0.636 CB 1.488 12 residues pruned to eliminate duplicates Z: 14 11.197 1.734 0.965 0.430 0.846 0.462 CB 1.159 14 residues pruned to eliminate duplicates Z: 20 11.094 1.709 0.556 0.455 0.789 0.474 CB 1.269 20 residues pruned to eliminate duplicates Z: 20 15.915 2.014 0.351 0.600 0.895 0.632 CB 1.363 20 residues pruned to eliminate duplicates Z: 19 8.396 1.932 0.330 0.399 0.722 0.444 CB 1.186 19 residues pruned to eliminate duplicates Z: 18 12.502 2.081 0.172 0.618 0.882 0.765 CB 1.260 18 residues pruned to eliminate duplicates Z: 28 14.234 1.937 0.340 0.493 0.778 0.481 CB 1.367 28 residues pruned to eliminate duplicates Z: 20 15.619 1.992 0.330 0.536 0.895 0.632 CB 1.459 20 residues pruned to eliminate duplicates Z: 16 15.492 2.005 0.247 0.704 1.000 0.867 CB 1.329 16 residues pruned to eliminate duplicates Z: 19 12.926 2.017 0.272 0.603 0.889 0.667 CB 1.211 19 residues pruned to eliminate duplicates Z: 7 8.076 1.812 0.750 0.457 0.833 0.333 CB 1.303 7 residues pruned to eliminate duplicates Z: 31 17.755 1.974 0.416 0.607 0.767 0.600 CB 1.367 31 residues pruned to eliminate duplicates Z: 22 11.872 1.981 0.311 0.540 0.714 0.667 CB 1.342 22 residues pruned to eliminate duplicates Z: 30 20.117 1.995 0.452 0.592 0.828 0.517 CB 1.426 30 residues pruned to eliminate duplicates Z: 11 12.081 1.978 0.160 0.735 1.000 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 13 13.714 1.996 0.390 0.697 0.833 0.750 CB 1.431 13 residues pruned to eliminate duplicates Z: 21 13.815 1.977 0.327 0.574 0.800 0.650 CB 1.371 21 residues pruned to eliminate duplicates Z: 6 3.858 1.850 -0.115 0.659 1.000 0.600 CB 0.910 6 residues pruned to eliminate duplicates Z: 25 17.171 1.969 0.441 0.657 0.792 0.625 CB 1.348 25 residues pruned to eliminate duplicates Z: 30 15.081 1.932 0.362 0.533 0.759 0.621 CB 1.358 30 residues pruned to eliminate duplicates Z: 26 18.139 1.938 0.486 0.539 0.920 0.680 CB 1.318 26 residues pruned to eliminate duplicates Z: 11 13.040 1.916 0.596 0.750 0.900 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 11 14.888 1.888 0.665 0.662 0.900 0.400 CB 1.431 12 residues pruned to eliminate duplicates Z: 13 15.038 1.750 0.704 0.805 0.833 0.583 CB 1.339 11 residues pruned to eliminate duplicates Z: 13 13.753 1.809 0.754 0.765 0.917 0.250 CB 1.079 13 residues pruned to eliminate duplicates Z: 14 7.948 1.694 0.491 0.627 0.846 0.538 CB 0.915 14 residues pruned to eliminate duplicates Z: 13 12.216 1.762 0.531 0.650 0.917 0.500 CB 1.240 13 residues pruned to eliminate duplicates Z: 19 13.113 1.639 0.552 0.674 0.889 0.500 CB 1.164 15 residues pruned to eliminate duplicates Z: 15 15.594 1.687 0.667 0.833 1.000 0.643 CB 1.111 18 residues pruned to eliminate duplicates Z: 14 17.248 1.737 0.619 0.844 0.923 0.692 CB 1.371 17 residues pruned to eliminate duplicates Z: 13 18.387 1.697 0.759 0.843 0.917 0.417 O 1.444 13 residues pruned to eliminate duplicates Z: 14 15.243 1.795 0.796 0.772 0.769 0.385 CB 1.340 14 residues pruned to eliminate duplicates Z: 11 9.108 1.829 0.379 0.477 0.800 0.400 CB 1.461 8 residues pruned to eliminate duplicates Z: 6 5.010 1.730 0.153 0.466 0.800 0.200 CB 1.454 6 residues pruned to eliminate duplicates Z: 7 3.932 1.726 0.315 0.312 0.833 0.333 CB 1.046 7 residues pruned to eliminate duplicates Z: 8 6.935 1.831 0.271 0.415 1.000 0.714 N 1.231 7 residues pruned to eliminate duplicates Z: 7 6.128 1.743 0.513 0.428 1.000 0.333 N 1.022 7 residues pruned to eliminate duplicates Z: 9 8.587 1.858 0.410 0.487 0.875 0.500 CB 1.342 11 residues pruned to eliminate duplicates Z: 9 9.630 1.625 0.528 0.844 0.875 0.750 CB 1.167 10 residues pruned to eliminate duplicates Z: 10 7.129 1.568 0.313 0.800 0.778 0.667 CB 1.142 10 residues pruned to eliminate duplicates Z: 8 4.516 1.556 0.260 0.503 0.714 0.143 N 1.215 8 residues pruned to eliminate duplicates Z: 8 7.742 1.665 0.305 0.645 0.857 0.143 N 1.373 9 residues pruned to eliminate duplicates Z: 10 11.117 1.643 0.495 0.765 1.000 0.556 CB 1.194 8 residues pruned to eliminate duplicates Z: 10 5.260 1.559 0.183 0.783 0.778 0.667 CB 0.952 10 residues pruned to eliminate duplicates Z: 10 8.801 1.509 0.450 0.815 0.889 0.444 CB 1.147 10 residues pruned to eliminate duplicates Z: 11 12.109 1.912 0.256 0.704 1.000 0.800 CB 1.325 11 residues pruned to eliminate duplicates Z: 13 10.064 1.752 0.261 0.586 0.917 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 13 9.817 1.874 0.114 0.591 0.917 0.750 CB 1.357 13 residues pruned to eliminate duplicates Z: 9 12.261 1.923 0.300 0.750 1.000 0.750 CB 1.387 9 residues pruned to eliminate duplicates Z: 11 6.603 1.819 0.050 0.577 0.900 0.400 CB 1.127 11 residues pruned to eliminate duplicates Z: 13 8.186 1.818 0.347 0.427 0.833 0.417 CB 1.250 13 residues pruned to eliminate duplicates Z: 10 12.526 1.928 0.405 0.550 1.000 0.667 CB 1.468 10 residues pruned to eliminate duplicates Z: 13 8.078 1.771 0.254 0.541 0.917 0.583 CB 1.101 13 residues pruned to eliminate duplicates Z: 7 8.075 1.845 0.313 0.695 0.833 0.667 CB 1.366 7 residues pruned to eliminate duplicates Z: 14 11.833 1.776 0.190 0.704 1.000 0.923 CB 1.290 14 residues pruned to eliminate duplicates Z: 9 5.745 1.686 0.317 0.461 0.875 0.375 CB 1.089 9 residues pruned to eliminate duplicates Z: 15 13.619 1.983 0.336 0.662 1.000 0.571 CB 1.182 15 residues pruned to eliminate duplicates Z: 14 14.381 1.764 0.346 0.850 1.000 0.923 CB 1.245 14 residues pruned to eliminate duplicates Z: 14 13.392 1.847 0.260 0.829 1.000 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 13 12.622 1.985 0.512 0.767 0.917 0.750 CB 1.046 13 residues pruned to eliminate duplicates Z: 11 13.631 1.972 0.361 0.831 1.000 0.900 CB 1.207 11 residues pruned to eliminate duplicates Z: 14 14.539 2.027 0.530 0.654 1.000 0.769 CB 1.127 14 residues pruned to eliminate duplicates Z: 21 13.605 1.903 0.485 0.465 0.900 0.450 CB 1.240 14 residues pruned to eliminate duplicates Z: 11 13.310 1.947 0.446 0.845 1.000 0.900 CB 1.112 11 residues pruned to eliminate duplicates Z: 15 10.369 1.918 0.638 0.607 0.857 0.786 CB 0.929 15 residues pruned to eliminate duplicates Z: 22 11.947 1.860 0.388 0.471 0.905 0.571 CB 1.149 22 residues pruned to eliminate duplicates Z: 15 16.210 1.981 0.615 0.634 1.000 0.571 CB 1.194 15 residues pruned to eliminate duplicates Z: 6 3.108 1.641 0.623 0.192 0.800 0.200 N 0.942 5 residues pruned to eliminate duplicates Z: 6 4.994 1.773 0.094 0.445 1.000 0.800 O 1.219 6 residues pruned to eliminate duplicates Z: 14 7.871 1.895 0.482 0.273 0.846 0.615 CB 1.188 17 residues pruned to eliminate duplicates 7 1.768 1.403 0.166 0.331 0.500 0.167 O 1.062 ? Z: 6 3.686 1.740 0.192 0.424 0.800 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 19 13.152 2.018 0.473 0.387 0.889 0.500 CB 1.324 19 residues pruned to eliminate duplicates Z: 21 10.666 1.957 0.201 0.321 0.900 0.600 CB 1.374 20 residues pruned to eliminate duplicates Z: 8 4.150 1.651 0.077 0.354 0.714 0.286 CA 1.447 8 residues pruned to eliminate duplicates Z: 11 6.505 1.868 0.357 0.353 0.700 0.500 CB 1.359 11 residues pruned to eliminate duplicates Z: 18 8.342 1.950 0.481 0.341 0.706 0.412 CB 1.180 19 residues pruned to eliminate duplicates Z: 20 33.671 2.095 0.621 0.924 1.000 0.842 CB 1.597 20 residues pruned to eliminate duplicates Z: 13 17.889 2.036 0.801 0.874 1.000 0.583 CB 1.025 13 residues pruned to eliminate duplicates Z: 23 22.174 2.047 0.489 0.797 0.864 0.682 CB 1.384 23 residues pruned to eliminate duplicates Z: 24 28.322 2.015 0.814 0.734 0.913 0.478 CB 1.434 24 residues pruned to eliminate duplicates Z: 22 27.748 2.089 0.689 0.791 0.857 0.571 CB 1.551 22 residues pruned to eliminate duplicates Z: 26 35.630 2.161 0.600 0.759 0.960 0.480 CB 1.705 26 residues pruned to eliminate duplicates Z: 20 29.328 2.141 0.674 0.857 0.842 0.579 CB 1.643 20 residues pruned to eliminate duplicates Z: 20 34.807 2.152 0.731 0.876 0.895 0.789 CB 1.740 20 residues pruned to eliminate duplicates Z: 25 31.803 2.159 0.582 0.756 0.875 0.542 CB 1.730 25 residues pruned to eliminate duplicates Z: 31 25.751 2.001 0.535 0.687 0.900 0.500 CB 1.432 31 residues pruned to eliminate duplicates Z: 20 36.060 2.172 0.834 0.851 0.947 0.579 CB 1.623 20 residues pruned to eliminate duplicates Z: 22 28.020 2.105 0.623 0.691 0.905 0.571 CB 1.661 22 residues pruned to eliminate duplicates Z: 21 32.285 2.112 0.812 0.868 0.850 0.700 CB 1.622 21 residues pruned to eliminate duplicates Z: 22 35.141 2.139 0.733 0.853 0.952 0.619 CB 1.607 22 residues pruned to eliminate duplicates Z: 21 25.161 2.098 0.631 0.796 0.850 0.650 CB 1.493 21 residues pruned to eliminate duplicates Z: 25 36.143 2.143 0.709 0.758 0.958 0.458 CB 1.671 25 residues pruned to eliminate duplicates Z: 21 32.916 2.149 0.739 0.817 0.900 0.550 CB 1.661 21 residues pruned to eliminate duplicates Z: 22 32.515 2.106 0.698 0.823 0.952 0.571 CB 1.575 22 residues pruned to eliminate duplicates Z: 29 27.521 2.078 0.460 0.678 0.857 0.500 CB 1.698 29 residues pruned to eliminate duplicates Z: 23 27.845 2.041 0.687 0.813 0.909 0.500 CB 1.444 23 residues pruned to eliminate duplicates Z: 27 30.318 2.119 0.552 0.731 0.923 0.692 CB 1.591 27 residues pruned to eliminate duplicates Z: 26 30.108 2.114 0.723 0.734 0.880 0.560 CB 1.522 26 residues pruned to eliminate duplicates Z: 26 25.923 2.101 0.717 0.686 0.800 0.440 CB 1.514 26 residues pruned to eliminate duplicates Z: 8 4.971 1.587 0.152 0.389 0.857 0.857 O 1.349 8 residues pruned to eliminate duplicates Z: 6 6.032 1.570 0.342 0.813 0.800 0.600 N 1.219 6 residues pruned to eliminate duplicates Z: 8 3.302 1.450 0.152 0.651 0.714 0.429 O 0.909 8 residues pruned to eliminate duplicates Z: 11 5.269 1.610 0.102 0.466 0.800 0.500 N 1.216 11 residues pruned to eliminate duplicates Z: 12 8.017 1.581 0.460 0.426 0.818 0.455 CB 1.381 6 residues pruned to eliminate duplicates Z: 7 7.079 1.660 0.370 0.508 0.833 0.667 C 1.513 7 residues pruned to eliminate duplicates Z: 12 6.115 1.585 0.172 0.451 0.818 0.545 N 1.275 12 residues pruned to eliminate duplicates Z: 7 3.549 1.600 0.100 0.394 0.833 0.333 CB 1.104 7 residues pruned to eliminate duplicates Z: 9 6.936 1.616 0.712 0.346 0.875 0.500 N 1.198 8 residues pruned to eliminate duplicates Z: 7 4.833 1.380 0.591 0.389 0.833 0.500 N 1.213 7 residues pruned to eliminate duplicates Z: 9 8.532 1.653 0.468 0.466 0.875 0.375 N 1.471 9 residues pruned to eliminate duplicates Z: 9 2.560 1.524 0.510 0.265 0.500 0.250 N 1.028 Z: 6 4.598 1.490 0.473 0.446 1.000 1.000 CA 0.990 6 residues pruned to eliminate duplicates Z: 11 16.606 2.163 0.771 0.392 0.900 0.400 CB 1.709 12 residues pruned to eliminate duplicates Z: 6 16.153 2.196 0.485 0.677 1.000 0.800 N 1.883 6 residues pruned to eliminate duplicates Z: 11 19.374 2.165 0.745 0.473 0.900 0.500 CB 1.853 11 residues pruned to eliminate duplicates Z: 6 10.692 1.995 0.636 0.759 0.800 0.400 N 1.454 6 residues pruned to eliminate duplicates Z: 12 14.672 2.136 0.446 0.414 1.000 0.545 CB 1.566 12 residues pruned to eliminate duplicates Z: 11 16.023 2.185 0.596 0.467 0.800 0.700 CB 1.879 11 residues pruned to eliminate duplicates Z: 11 17.029 2.197 0.708 0.486 0.800 0.600 CB 1.819 11 residues pruned to eliminate duplicates Z: 15 6.047 1.820 0.405 0.395 0.786 0.143 CB 0.899 15 residues pruned to eliminate duplicates 7 1.653 1.855 0.115 0.458 0.833 0.333 CB 0.409 ? Z: 15 5.159 1.885 0.382 0.419 0.643 0.357 CB 0.895 15 residues pruned to eliminate duplicates Z: 13 5.485 1.903 0.206 0.428 0.750 0.417 CB 0.990 13 residues pruned to eliminate duplicates Z: 14 7.942 1.949 0.210 0.465 0.769 0.385 CB 1.259 14 residues pruned to eliminate duplicates Z: 14 6.096 1.953 0.096 0.421 0.846 0.462 CB 1.014 14 residues pruned to eliminate duplicates Z: 13 5.872 1.853 0.072 0.485 0.750 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 8 5.282 1.927 0.328 0.570 0.857 0.571 CB 0.851 Z: 8 9.156 1.867 0.229 0.855 1.000 0.571 CB 1.113 16 residues pruned to eliminate duplicates Z: 11 12.456 1.979 0.439 0.611 1.000 0.600 CB 1.245 10 residues pruned to eliminate duplicates Z: 12 12.192 1.968 0.483 0.562 0.909 0.545 CB 1.305 12 residues pruned to eliminate duplicates Z: 12 13.192 1.845 0.536 0.652 1.000 0.727 CB 1.218 12 residues pruned to eliminate duplicates Z: 10 11.443 2.078 0.300 0.585 0.889 0.556 CB 1.463 10 residues pruned to eliminate duplicates Z: 6 3.336 2.070 0.286 0.232 0.800 0.000 CB 0.957 6 residues pruned to eliminate duplicates Z: 12 8.180 2.022 0.218 0.598 0.818 0.545 CB 1.114 12 residues pruned to eliminate duplicates Z: 9 12.630 2.107 0.608 0.738 0.875 0.500 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 13.673 1.816 0.867 0.814 1.000 0.714 CB 1.160 7 residues pruned to eliminate duplicates Z: 7 12.511 2.029 0.586 0.812 0.833 0.500 CB 1.451 7 residues pruned to eliminate duplicates Z: 11 11.844 1.976 0.736 0.658 0.800 0.400 CB 1.178 11 residues pruned to eliminate duplicates Z: 10 7.997 2.034 0.521 0.667 0.667 0.556 CB 1.108 10 residues pruned to eliminate duplicates Z: 13 11.749 1.867 0.782 0.601 0.833 0.333 CB 1.111 10 residues pruned to eliminate duplicates Z: 8 10.335 1.839 1.128 0.678 0.714 0.286 CB 1.186 8 residues pruned to eliminate duplicates Z: 13 8.167 1.987 0.578 0.459 0.750 0.250 CB 1.046 13 residues pruned to eliminate duplicates Z: 27 19.052 1.971 0.566 0.581 0.846 0.577 CB 1.323 31 residues pruned to eliminate duplicates Z: 26 19.200 2.066 0.608 0.465 0.880 0.480 CB 1.362 30 residues pruned to eliminate duplicates Z: 9 9.670 1.842 0.260 0.839 0.875 0.875 CB 1.258 9 residues pruned to eliminate duplicates Z: 27 14.321 1.944 0.635 0.413 0.731 0.615 CB 1.324 27 residues pruned to eliminate duplicates Z: 27 11.916 1.899 0.380 0.440 0.808 0.615 CB 1.175 27 residues pruned to eliminate duplicates Z: 13 6.760 1.846 0.509 0.508 0.667 0.500 CB 1.043 13 residues pruned to eliminate duplicates Z: 21 17.184 2.030 0.573 0.514 0.850 0.600 CB 1.397 21 residues pruned to eliminate duplicates Z: 20 15.779 2.008 0.535 0.568 0.789 0.737 CB 1.393 20 residues pruned to eliminate duplicates Z: 29 15.423 2.007 0.540 0.411 0.786 0.536 CB 1.318 29 residues pruned to eliminate duplicates Z: 24 17.445 2.040 0.665 0.461 0.870 0.522 CB 1.282 24 residues pruned to eliminate duplicates Z: 20 18.486 2.018 0.504 0.573 0.895 0.632 CB 1.455 20 residues pruned to eliminate duplicates Z: 21 15.264 1.936 0.585 0.481 0.850 0.550 CB 1.334 21 residues pruned to eliminate duplicates Z: 19 18.571 2.070 0.584 0.544 0.944 0.611 CB 1.354 19 residues pruned to eliminate duplicates Z: 20 18.578 2.040 0.629 0.533 0.895 0.632 CB 1.388 20 residues pruned to eliminate duplicates Z: 21 16.490 2.023 0.646 0.518 0.750 0.600 CB 1.450 21 residues pruned to eliminate duplicates Z: 11 3.056 1.827 0.083 0.228 0.700 0.400 CB 0.959 5 residues pruned to eliminate duplicates Z: 6 3.112 1.782 0.333 0.383 0.800 0.400 CB 0.829 6 residues pruned to eliminate duplicates Z: 7 2.990 1.873 0.349 0.359 0.667 0.333 CB 0.843 17 residues pruned to eliminate duplicates Z: 24 23.386 1.995 0.242 0.854 0.957 0.783 CB 1.520 24 residues pruned to eliminate duplicates Z: 13 13.913 2.049 0.378 0.690 0.833 0.500 CB 1.435 13 residues pruned to eliminate duplicates Z: 25 11.480 1.836 0.482 0.395 0.750 0.333 N 1.284 23 residues pruned to eliminate duplicates Z: 24 25.772 2.011 0.451 0.876 1.000 0.826 CB 1.339 24 residues pruned to eliminate duplicates Z: 17 17.470 2.008 0.546 0.614 0.875 0.625 CB 1.443 17 residues pruned to eliminate duplicates Z: 14 21.140 2.161 0.398 0.787 0.923 0.692 N 1.634 14 residues pruned to eliminate duplicates Z: 16 14.982 2.065 0.585 0.631 0.800 0.667 N 1.306 16 residues pruned to eliminate duplicates Z: 17 12.564 1.904 0.495 0.544 0.875 0.562 N 1.207 22 residues pruned to eliminate duplicates Z: 23 29.586 2.001 0.528 0.878 1.000 0.955 CB 1.496 30 residues pruned to eliminate duplicates Z: 23 29.979 2.037 0.679 0.855 0.909 0.773 CB 1.517 23 residues pruned to eliminate duplicates Z: 22 29.124 2.004 0.597 0.900 1.000 0.857 CB 1.418 23 residues pruned to eliminate duplicates Z: 23 22.982 2.009 0.521 0.885 0.909 0.727 CB 1.274 23 residues pruned to eliminate duplicates Z: 21 22.657 2.051 0.579 0.704 0.850 0.800 N 1.529 21 residues pruned to eliminate duplicates Z: 21 27.406 2.118 0.732 0.785 0.900 0.750 N 1.444 21 residues pruned to eliminate duplicates Z: 18 17.810 2.000 0.626 0.567 0.882 0.471 CB 1.411 18 residues pruned to eliminate duplicates Z: 11 7.887 1.895 0.650 0.418 0.800 0.700 CB 1.086 11 residues pruned to eliminate duplicates Z: 10 12.378 2.042 0.949 0.577 0.778 0.667 CB 1.238 10 residues pruned to eliminate duplicates Z: 24 31.127 2.065 0.713 0.810 0.913 0.783 N 1.534 24 residues pruned to eliminate duplicates Z: 23 31.453 2.066 0.761 0.838 0.909 0.727 N 1.515 23 residues pruned to eliminate duplicates Z: 23 19.773 1.962 0.819 0.568 0.818 0.591 N 1.351 20 residues pruned to eliminate duplicates Z: 21 23.572 1.986 0.804 0.806 0.800 0.550 CB 1.408 21 residues pruned to eliminate duplicates Z: 12 21.008 1.983 0.842 0.763 1.000 0.545 CB 1.373 12 residues pruned to eliminate duplicates Z: 12 7.897 1.727 0.526 0.536 0.727 0.182 CB 1.198 12 residues pruned to eliminate duplicates Z: 10 17.323 1.929 0.929 0.854 1.000 0.556 CB 1.146 10 residues pruned to eliminate duplicates Z: 20 28.050 2.155 0.760 0.650 1.000 0.684 CB 1.475 21 residues pruned to eliminate duplicates Z: 16 20.736 2.030 0.851 0.808 0.933 0.667 CB 1.167 16 residues pruned to eliminate duplicates Z: 15 16.345 2.149 0.498 0.757 0.786 0.643 CB 1.374 15 residues pruned to eliminate duplicates Z: 27 14.387 2.007 0.479 0.472 0.769 0.423 CB 1.272 27 residues pruned to eliminate duplicates Z: 27 23.736 1.942 0.589 0.624 0.962 0.654 CB 1.396 24 residues pruned to eliminate duplicates Z: 6 3.350 1.616 0.328 0.294 0.800 0.600 CB 1.099 6 residues pruned to eliminate duplicates Z: 22 13.267 2.012 0.577 0.380 0.714 0.476 CB 1.452 20 residues pruned to eliminate duplicates Z: 24 20.356 2.062 0.484 0.631 0.957 0.565 CB 1.282 24 residues pruned to eliminate duplicates Z: 16 11.072 2.131 0.311 0.467 0.800 0.467 CB 1.322 16 residues pruned to eliminate duplicates Z: 23 14.084 2.034 0.530 0.450 0.818 0.545 CB 1.241 23 residues pruned to eliminate duplicates Z: 27 15.644 2.134 0.629 0.387 0.846 0.538 CB 1.177 27 residues pruned to eliminate duplicates Z: 11 7.685 2.089 0.568 0.169 0.900 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 29 16.337 2.025 0.622 0.400 0.821 0.536 CB 1.272 29 residues pruned to eliminate duplicates Z: 31 14.452 1.993 0.537 0.367 0.800 0.533 CB 1.241 31 residues pruned to eliminate duplicates Z: 23 18.789 2.106 0.605 0.494 0.864 0.682 CB 1.380 23 residues pruned to eliminate duplicates Z: 28 14.039 2.011 0.582 0.398 0.852 0.481 CB 1.111 24 residues pruned to eliminate duplicates Z: 32 16.677 2.016 0.610 0.447 0.839 0.548 CB 1.161 32 residues pruned to eliminate duplicates Z: 26 15.343 2.082 0.427 0.427 0.800 0.640 CB 1.393 26 residues pruned to eliminate duplicates Z: 10 2.929 1.556 0.581 0.199 0.556 0.111 CB 1.022 8 residues pruned to eliminate duplicates Z: 12 13.396 2.002 0.849 0.697 1.000 0.636 CB 0.911 12 residues pruned to eliminate duplicates Z: 23 11.419 2.028 0.419 0.312 0.773 0.273 CB 1.349 23 residues pruned to eliminate duplicates Z: 6 6.603 1.746 0.885 0.674 0.800 0.600 N 0.956 6 residues pruned to eliminate duplicates Z: 9 6.574 2.153 0.332 0.364 1.000 0.250 CB 0.938 9 residues pruned to eliminate duplicates Z: 12 6.921 2.117 0.669 0.305 0.818 0.545 CB 0.897 12 residues pruned to eliminate duplicates Z: 10 9.965 2.028 0.946 0.469 0.778 0.222 CB 1.117 10 residues pruned to eliminate duplicates Z: 11 10.444 2.144 0.657 0.317 0.900 0.200 CB 1.264 11 residues pruned to eliminate duplicates Z: 21 13.673 2.131 0.401 0.416 0.950 0.250 CB 1.176 21 residues pruned to eliminate duplicates Z: 16 9.359 2.105 0.487 0.486 0.867 0.400 CB 0.904 16 residues pruned to eliminate duplicates Z: 19 16.482 2.192 0.632 0.467 0.944 0.444 CB 1.188 19 residues pruned to eliminate duplicates Z: 19 14.851 2.111 0.584 0.467 0.944 0.333 CB 1.146 19 residues pruned to eliminate duplicates Z: 20 13.253 2.127 0.529 0.429 0.947 0.368 CB 1.063 20 residues pruned to eliminate duplicates Z: 20 16.047 2.148 0.719 0.418 0.895 0.421 CB 1.214 20 residues pruned to eliminate duplicates Z: 25 16.587 2.089 0.740 0.400 0.875 0.417 CB 1.183 25 residues pruned to eliminate duplicates Z: 20 16.412 2.110 0.667 0.486 0.947 0.474 CB 1.146 20 residues pruned to eliminate duplicates Z: 24 19.652 2.074 0.814 0.434 0.913 0.522 CB 1.278 26 residues pruned to eliminate duplicates Z: 7 7.323 1.838 0.224 0.498 1.000 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 23 16.733 2.091 0.625 0.461 0.955 0.545 CB 1.144 23 residues pruned to eliminate duplicates Z: 20 14.107 2.136 0.548 0.467 0.947 0.579 CB 1.068 20 residues pruned to eliminate duplicates Z: 23 14.259 2.153 0.501 0.407 0.909 0.591 CB 1.141 23 residues pruned to eliminate duplicates Z: 38 19.335 2.006 0.703 0.486 0.892 0.459 CB 1.058 36 residues pruned to eliminate duplicates Z: 6 2.749 1.411 0.401 0.281 0.800 0.400 N 0.996 6 residues pruned to eliminate duplicates Z: 8 7.612 1.859 0.354 0.374 0.857 0.286 CB 1.525 9 residues pruned to eliminate duplicates 395 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 11 D: 7 E: 16 F: 7 G: 12 H: 6 I: 6 J: 11 K: 15 L: 35 M: 14 N: 10 O: 10 P: 23 Q: 19 R: 21 S: 14 T: 11 U: 16 V: 25 W: 29 X: 27 Y: 31 Z: 6 CC for partial structure against native data = 21.47 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.691, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.757, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.754, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.752, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.747, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.743, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.739, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.736, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.732, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3192 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 690 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 32.675 2.094 0.849 0.869 0.900 0.700 CB 1.532 B: 22 31.161 2.066 0.496 0.871 0.952 0.762 CB 1.685 C: 6 7.147 2.090 0.474 0.784 0.600 0.400 O 1.347 D: 20 16.734 2.157 0.294 0.622 0.895 0.579 CB 1.369 E: 8 10.961 2.034 0.591 0.441 0.857 0.714 CB 1.588 F: 14 17.132 1.757 0.617 0.805 0.923 0.308 N 1.388 G: 11 17.234 2.223 0.468 0.911 1.000 1.000 CB 1.183 11 residues pruned to eliminate duplicates H: 22 28.427 2.072 0.428 0.872 1.000 0.857 CB 1.528 23 residues pruned to eliminate duplicates I: 21 12.458 2.080 0.572 0.384 0.800 0.350 CB 1.204 19 residues pruned to eliminate duplicates J: 13 16.454 1.853 1.060 0.765 1.000 0.750 CB 0.984 K: 11 20.202 2.162 0.820 0.873 1.000 0.700 CB 1.182 11 residues pruned to eliminate duplicates L: 22 30.471 2.152 0.489 0.870 1.000 0.714 CB 1.515 22 residues pruned to eliminate duplicates M: 12 8.348 1.945 0.220 0.479 0.909 0.182 CB 1.192 8 residues pruned to eliminate duplicates N: 24 29.662 1.913 0.615 0.880 0.957 0.783 N 1.517 21 residues pruned to eliminate duplicates O: 18 29.823 2.063 0.903 0.878 0.941 0.765 CB 1.421 18 residues pruned to eliminate duplicates P: 13 15.485 2.112 0.532 0.371 0.833 0.417 O 1.904 6 residues pruned to eliminate duplicates Q: 18 20.655 2.108 0.630 0.560 0.882 0.471 CB 1.559 19 residues pruned to eliminate duplicates R: 26 21.787 2.047 0.504 0.684 0.920 0.560 CB 1.299 21 residues pruned to eliminate duplicates S: 14 18.703 2.103 0.275 0.882 1.000 0.846 CB 1.399 14 residues pruned to eliminate duplicates T: 17 14.349 2.013 0.321 0.637 0.875 0.688 CB 1.357 U: 14 18.454 1.856 0.598 0.820 1.000 0.692 CB 1.307 12 residues pruned to eliminate duplicates V: 8 12.606 1.908 0.558 0.799 0.857 0.571 N 1.440 W: 14 12.509 1.890 0.221 0.871 0.923 0.769 CB 1.188 14 residues pruned to eliminate duplicates X: 29 16.831 2.013 0.390 0.574 0.821 0.679 CB 1.288 27 residues pruned to eliminate duplicates Y: 22 32.769 2.101 0.600 0.919 1.000 0.857 CB 1.499 22 residues pruned to eliminate duplicates Z: 6 6.993 2.052 0.133 0.664 0.800 0.600 CB 1.445 Z: 21 30.646 2.149 0.414 0.883 1.000 0.800 CB 1.630 21 residues pruned to eliminate duplicates Z: 12 20.832 2.077 0.437 0.866 1.000 0.818 CB 1.540 12 residues pruned to eliminate duplicates Z: 7 4.243 1.516 0.352 0.449 0.833 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 12 10.404 1.815 0.705 0.833 0.909 0.818 CB 0.836 12 residues pruned to eliminate duplicates Z: 23 30.438 2.056 0.612 0.874 0.955 0.727 CB 1.494 24 residues pruned to eliminate duplicates Z: 21 30.473 2.081 0.562 0.917 0.950 0.750 CB 1.558 21 residues pruned to eliminate duplicates Z: 8 13.091 2.019 0.750 0.486 1.000 0.714 CB 1.420 12 residues pruned to eliminate duplicates Z: 8 6.915 1.864 -0.039 0.619 0.857 0.571 CB 1.521 Z: 8 9.005 2.005 0.296 0.903 1.000 1.000 CB 0.934 Z: 9 8.309 1.964 0.122 0.837 1.000 0.875 CB 0.997 Z: 11 13.260 2.150 0.482 0.834 1.000 0.700 CB 0.986 11 residues pruned to eliminate duplicates Z: 9 15.121 2.173 0.525 0.799 1.000 0.500 CB 1.242 8 residues pruned to eliminate duplicates Z: 20 30.490 2.085 0.599 0.890 0.947 0.737 N 1.594 21 residues pruned to eliminate duplicates Z: 29 13.060 1.866 0.337 0.546 0.821 0.607 CB 1.152 29 residues pruned to eliminate duplicates Z: 18 22.710 1.987 0.709 0.910 0.882 0.706 CB 1.304 18 residues pruned to eliminate duplicates Z: 14 18.061 1.820 0.701 0.763 0.846 0.615 N 1.514 14 residues pruned to eliminate duplicates Z: 7 3.396 1.562 0.555 0.473 0.833 0.500 CB 0.703 Z: 8 8.983 1.880 0.249 0.898 1.000 1.000 CB 1.034 8 residues pruned to eliminate duplicates Z: 7 9.912 2.011 0.374 0.774 1.000 0.667 CB 1.149 Z: 10 9.136 1.897 0.644 0.788 0.778 0.222 CB 0.975 Z: 12 7.157 1.875 0.363 0.341 0.818 0.636 CB 1.228 8 residues pruned to eliminate duplicates Z: 9 8.738 1.961 0.568 0.556 0.750 0.500 N 1.269 Z: 9 9.743 1.746 0.352 0.812 0.875 0.875 CB 1.272 9 residues pruned to eliminate duplicates Z: 21 26.102 2.122 0.312 0.882 0.950 0.800 CB 1.597 21 residues pruned to eliminate duplicates Z: 11 11.336 1.901 0.280 0.865 0.800 0.600 CB 1.349 10 residues pruned to eliminate duplicates Z: 7 10.786 2.002 0.773 0.845 1.000 0.500 CB 0.922 Z: 9 11.334 2.154 0.282 0.782 1.000 0.625 CB 1.132 10 residues pruned to eliminate duplicates Z: 6 6.447 1.723 0.390 0.638 0.800 0.600 N 1.322 Z: 15 19.361 1.840 0.548 0.741 0.929 0.500 N 1.577 14 residues pruned to eliminate duplicates Z: 10 6.194 1.619 0.929 0.314 0.778 0.556 CB 1.045 6 1.542 1.449 0.286 0.454 0.800 0.400 CB 0.484 ? Z: 9 9.135 1.745 0.779 0.661 0.750 0.625 N 1.195 9 residues pruned to eliminate duplicates Z: 21 8.748 1.747 0.277 0.347 0.800 0.550 CB 1.293 Z: 10 18.868 2.253 0.471 0.830 1.000 0.889 CB 1.427 11 residues pruned to eliminate duplicates Z: 25 15.386 2.040 0.477 0.436 0.958 0.542 CB 1.162 22 residues pruned to eliminate duplicates Z: 10 10.943 1.799 0.480 0.881 1.000 0.889 CB 0.992 7 residues pruned to eliminate duplicates Z: 7 4.856 1.631 0.670 0.533 0.667 0.667 CB 1.057 Z: 8 3.127 1.706 0.364 0.341 0.571 0.429 CB 1.056 8 residues pruned to eliminate duplicates Z: 7 7.116 1.817 -0.012 0.799 1.000 0.833 CB 1.245 6 residues pruned to eliminate duplicates 6 1.649 1.760 -0.328 0.394 0.800 0.400 CB 0.872 ? Z: 13 11.115 1.610 0.574 0.690 0.917 0.417 CB 1.160 8 residues pruned to eliminate duplicates Z: 15 19.835 1.740 0.581 0.795 1.000 0.643 O 1.488 15 residues pruned to eliminate duplicates Z: 20 34.225 2.136 0.562 0.886 1.000 0.842 CB 1.698 20 residues pruned to eliminate duplicates Z: 10 9.472 1.723 0.440 0.728 0.778 0.667 N 1.332 6 residues pruned to eliminate duplicates Z: 8 12.515 1.871 0.491 0.883 1.000 1.000 CB 1.226 8 residues pruned to eliminate duplicates Z: 22 31.892 2.029 0.495 0.915 1.000 0.905 CB 1.622 22 residues pruned to eliminate duplicates Z: 19 13.433 1.663 0.277 0.596 1.000 0.722 CB 1.360 Z: 7 7.083 1.821 0.729 0.703 0.833 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 12 6.750 1.738 0.674 0.197 0.818 0.455 CB 1.227 Z: 14 14.225 1.811 0.281 0.813 0.846 0.692 N 1.530 14 residues pruned to eliminate duplicates Z: 6 13.894 2.169 0.924 0.775 1.000 0.800 CB 1.167 Z: 8 3.433 1.415 0.266 0.367 0.714 0.571 N 1.170 Z: 11 9.278 1.905 0.454 0.434 0.900 0.700 CB 1.260 11 residues pruned to eliminate duplicates Z: 12 7.325 1.999 0.581 0.488 0.818 0.455 CB 0.865 15 residues pruned to eliminate duplicates Z: 12 11.088 1.659 0.442 0.837 0.909 0.818 CB 1.149 12 residues pruned to eliminate duplicates Z: 7 2.608 1.685 0.033 0.275 0.833 0.333 N 0.947 Z: 9 5.628 1.966 0.381 0.479 0.875 0.375 CB 0.856 9 residues pruned to eliminate duplicates Z: 15 6.379 1.695 0.471 0.382 0.857 0.500 CB 0.904 Z: 7 2.531 1.579 0.279 0.249 0.667 0.500 CB 1.025 Z: 20 28.069 2.159 0.371 0.878 1.000 0.789 CB 1.579 20 residues pruned to eliminate duplicates Z: 6 4.910 1.438 0.547 0.538 1.000 0.400 CB 0.950 Z: 13 16.305 1.836 0.734 0.808 1.000 0.583 CB 1.131 13 residues pruned to eliminate duplicates Z: 16 13.314 1.987 0.269 0.823 0.933 0.600 CB 1.104 18 residues pruned to eliminate duplicates Z: 14 22.852 1.894 0.681 0.805 0.923 0.769 N 1.653 14 residues pruned to eliminate duplicates Z: 6 5.114 1.904 0.093 0.743 1.000 0.600 CB 0.884 Z: 6 4.638 1.920 0.122 0.446 0.800 0.400 CB 1.273 Z: 22 8.772 1.743 0.278 0.421 0.810 0.571 CB 1.153 Z: 11 13.430 1.709 0.783 0.820 0.900 0.600 CB 1.174 8 residues pruned to eliminate duplicates Z: 22 25.650 2.025 0.371 0.907 1.000 0.810 CB 1.433 22 residues pruned to eliminate duplicates Z: 9 11.032 1.831 0.512 0.848 1.000 0.625 CB 1.046 11 residues pruned to eliminate duplicates Z: 7 7.213 1.868 0.502 0.624 1.000 0.833 CB 0.934 Z: 22 25.919 2.097 0.634 0.840 0.905 0.667 CB 1.361 22 residues pruned to eliminate duplicates Z: 19 17.345 1.997 0.649 0.581 0.833 0.667 CB 1.377 19 residues pruned to eliminate duplicates Z: 9 7.058 1.702 0.317 0.398 0.875 0.625 CB 1.417 Z: 11 5.301 1.645 0.451 0.474 0.800 0.700 CB 0.901 Z: 7 7.489 1.704 0.125 0.826 1.000 0.833 CB 1.203 Z: 9 6.996 1.849 0.240 0.671 0.750 0.625 N 1.228 9 residues pruned to eliminate duplicates Z: 7 6.640 1.744 0.206 0.382 1.000 0.833 O 1.461 Z: 6 2.186 1.746 0.119 0.820 1.000 0.600 CB 0.379 Z: 12 13.603 2.018 0.421 0.747 0.818 0.636 CB 1.402 12 residues pruned to eliminate duplicates Z: 13 4.071 1.654 0.358 0.329 0.750 0.250 CB 0.841 8 residues pruned to eliminate duplicates Z: 14 10.405 1.904 0.469 0.435 0.769 0.615 CB 1.434 14 residues pruned to eliminate duplicates Z: 15 20.294 2.058 0.387 0.870 0.929 0.500 CB 1.494 15 residues pruned to eliminate duplicates Z: 8 16.599 2.069 0.428 0.841 1.000 0.857 N 1.584 8 residues pruned to eliminate duplicates Z: 24 27.221 1.990 0.507 0.838 0.957 0.696 CB 1.479 24 residues pruned to eliminate duplicates Z: 18 4.686 1.700 0.744 0.349 0.765 0.529 CB 0.591 Z: 6 6.839 1.746 0.090 0.783 1.000 1.000 N 1.253 Z: 12 13.691 1.932 0.474 0.535 0.909 0.727 CB 1.541 9 residues pruned to eliminate duplicates Z: 6 4.547 1.597 0.421 0.333 0.800 0.600 N 1.344 Z: 7 4.972 1.400 1.057 0.340 0.833 0.333 O 1.006 Z: 14 13.042 1.842 0.361 0.712 0.846 0.538 N 1.408 14 residues pruned to eliminate duplicates Z: 16 7.443 1.834 0.231 0.336 0.800 0.533 CB 1.273 16 residues pruned to eliminate duplicates Z: 8 6.457 1.771 0.285 0.539 0.857 0.571 N 1.205 13 residues pruned to eliminate duplicates Z: 6 8.227 1.835 0.520 0.429 1.000 0.600 CB 1.420 Z: 7 13.157 2.012 0.217 0.828 1.000 0.833 CB 1.652 7 residues pruned to eliminate duplicates Z: 10 7.779 1.791 0.940 0.886 0.889 0.778 CB 0.605 Z: 8 9.658 1.795 0.839 0.788 0.857 0.714 CB 1.002 8 residues pruned to eliminate duplicates Z: 6 7.246 1.581 0.649 0.826 0.800 0.600 O 1.172 6 residues pruned to eliminate duplicates Z: 14 7.883 1.833 0.074 0.439 0.846 0.692 CB 1.398 14 residues pruned to eliminate duplicates Z: 7 6.259 1.612 0.830 0.721 1.000 0.500 CB 0.710 Z: 8 13.965 1.955 0.934 0.852 1.000 0.857 CB 1.033 9 residues pruned to eliminate duplicates Z: 8 15.066 1.902 0.398 0.840 1.000 0.857 N 1.599 8 residues pruned to eliminate duplicates Z: 6 5.594 1.896 0.109 0.594 0.800 0.200 CB 1.359 6 residues pruned to eliminate duplicates Z: 10 2.479 1.297 0.239 0.408 0.778 0.444 N 0.728 Z: 6 3.450 1.614 0.429 0.555 0.800 0.400 CB 0.793 Z: 8 8.989 1.950 0.667 0.387 0.857 0.714 CB 1.375 6 residues pruned to eliminate duplicates Z: 13 11.172 1.949 0.447 0.691 0.833 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 8 8.298 1.818 0.321 0.523 0.857 0.714 CB 1.490 Z: 21 24.031 1.870 0.452 0.868 0.950 0.750 CB 1.523 21 residues pruned to eliminate duplicates Z: 20 12.197 1.898 0.369 0.374 0.895 0.632 CB 1.377 15 residues pruned to eliminate duplicates Z: 10 4.083 1.539 0.308 0.425 0.778 0.444 CB 0.940 Z: 10 5.605 1.490 0.306 0.776 0.778 0.667 CB 0.968 Z: 13 14.529 1.979 0.245 0.847 1.000 0.917 CB 1.263 13 residues pruned to eliminate duplicates Z: 9 7.767 1.467 0.695 0.803 0.750 0.375 N 1.130 9 residues pruned to eliminate duplicates Z: 10 9.814 1.711 0.795 0.788 0.889 0.667 CB 0.931 10 residues pruned to eliminate duplicates Z: 22 29.225 2.036 0.613 0.883 1.000 0.810 CB 1.403 20 residues pruned to eliminate duplicates Z: 7 4.597 1.798 -0.053 0.431 1.000 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 13 7.580 1.896 0.430 0.322 0.917 0.417 CB 1.071 13 residues pruned to eliminate duplicates Z: 7 5.180 1.851 0.378 0.435 0.833 0.333 CB 1.065 Z: 6 3.035 1.609 0.127 0.465 0.800 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 6 3.927 1.736 0.275 0.621 1.000 0.600 CB 0.708 Z: 6 5.923 1.759 0.280 0.585 1.000 0.600 CB 1.085 6 residues pruned to eliminate duplicates Z: 15 20.587 1.786 0.596 0.758 1.000 0.500 N 1.535 15 residues pruned to eliminate duplicates Z: 7 8.010 2.031 0.384 0.884 1.000 1.000 CB 0.841 6 residues pruned to eliminate duplicates Z: 8 7.940 1.926 0.038 0.847 1.000 0.857 CB 1.114 9 residues pruned to eliminate duplicates Z: 9 2.373 1.345 0.266 0.441 0.500 0.250 CB 1.048 Z: 17 9.226 1.899 0.351 0.429 0.812 0.500 CB 1.192 17 residues pruned to eliminate duplicates Z: 8 10.322 1.919 0.506 0.849 1.000 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 7 3.633 1.661 -0.060 0.492 0.833 0.500 CB 1.149 Z: 11 5.943 1.705 0.395 0.390 0.800 0.600 CB 1.109 13 residues pruned to eliminate duplicates Z: 14 16.836 1.869 0.609 0.731 0.923 0.769 CB 1.366 14 residues pruned to eliminate duplicates Z: 12 5.159 1.390 0.279 0.533 0.818 0.545 CB 1.034 9 residues pruned to eliminate duplicates Z: 11 8.769 1.843 0.169 0.781 0.900 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 12 7.982 1.861 0.595 0.299 0.727 0.455 CB 1.395 12 residues pruned to eliminate duplicates Z: 10 16.006 1.790 1.123 0.783 0.889 0.778 N 1.232 10 residues pruned to eliminate duplicates Z: 6 3.314 1.523 0.255 0.298 0.800 0.800 C 1.215 Z: 12 14.384 1.814 0.451 0.859 0.909 0.636 CB 1.333 9 residues pruned to eliminate duplicates Z: 7 3.143 1.586 0.962 0.450 0.500 0.333 CB 0.869 Z: 9 22.431 2.271 0.872 0.857 1.000 0.625 CB 1.374 9 residues pruned to eliminate duplicates Z: 14 24.861 1.825 0.810 0.862 1.000 0.846 O 1.534 14 residues pruned to eliminate duplicates Z: 6 5.811 1.477 0.538 0.468 1.000 0.600 N 1.182 Z: 6 6.715 2.080 0.809 0.837 1.000 1.000 CB 0.597 Z: 6 6.478 1.525 0.579 0.812 0.800 0.800 CB 1.147 6 residues pruned to eliminate duplicates Z: 23 29.788 1.980 0.655 0.838 1.000 0.409 CB 1.449 24 residues pruned to eliminate duplicates Z: 8 4.592 1.709 0.663 0.265 0.714 0.429 CB 1.118 Z: 14 10.103 1.825 0.061 0.636 1.000 0.615 CB 1.274 Z: 7 7.153 1.840 0.747 0.865 1.000 1.000 CB 0.665 7 residues pruned to eliminate duplicates Z: 12 3.994 1.697 -0.134 0.382 0.818 0.455 CB 1.135 Z: 6 3.492 1.498 0.169 0.653 0.800 0.800 CB 0.967 Z: 13 5.427 1.715 0.710 0.506 0.667 0.417 CB 0.796 13 residues pruned to eliminate duplicates Z: 12 11.101 1.775 0.430 0.604 0.818 0.545 O 1.460 12 residues pruned to eliminate duplicates Z: 7 2.695 1.661 0.451 0.794 0.667 0.500 CB 0.529 Z: 17 8.786 1.683 0.525 0.363 0.875 0.500 CB 1.133 16 residues pruned to eliminate duplicates Z: 18 12.272 2.015 0.429 0.535 0.882 0.529 CB 1.132 18 residues pruned to eliminate duplicates Z: 7 3.222 1.331 0.401 0.504 0.833 0.667 CB 0.843 Z: 11 5.511 1.931 0.379 0.860 1.000 1.000 CB 0.481 7 0.791 1.632 -0.009 0.100 0.667 0.500 CB 0.499 ? 6 1.688 1.549 0.372 0.288 0.600 0.400 CB 0.751 ? Z: 7 2.896 1.644 0.367 0.255 0.667 0.500 N 1.045 9 1.936 1.636 0.070 0.193 0.625 0.375 CB 0.902 ? Z: 10 2.117 1.460 -0.004 0.219 0.889 0.444 CB 0.759 Z: 11 12.722 2.104 0.560 0.725 0.900 0.600 CB 1.111 11 residues pruned to eliminate duplicates Z: 7 5.062 1.664 0.478 0.714 1.000 0.667 CB 0.692 5 residues pruned to eliminate duplicates Z: 7 7.824 1.825 0.457 0.496 1.000 0.333 CB 1.207 Z: 6 5.145 1.297 0.810 0.678 1.000 0.600 N 0.832 Z: 7 4.272 1.333 0.458 0.748 0.833 0.833 CB 0.863 7 residues pruned to eliminate duplicates Z: 9 4.327 1.801 0.042 0.501 0.875 0.500 CB 0.931 Z: 6 2.118 1.668 -0.245 0.295 1.000 0.400 CB 0.946 Z: 8 4.491 1.583 0.372 0.359 0.857 0.429 CB 1.060 Z: 20 31.772 2.209 0.464 0.915 1.000 0.895 CB 1.593 20 residues pruned to eliminate duplicates Z: 11 2.379 1.481 0.305 0.306 0.600 0.300 N 0.805 Z: 22 22.300 1.898 0.681 0.654 0.905 0.571 CB 1.461 24 residues pruned to eliminate duplicates Z: 6 2.168 1.462 0.037 0.305 0.800 0.400 CB 0.993 6 1.309 1.337 0.019 0.299 0.600 0.400 N 0.896 ? Z: 8 2.832 1.357 -0.044 0.335 0.857 0.286 CB 1.154 Z: 20 17.422 1.925 0.367 0.633 1.000 0.737 CB 1.341 20 residues pruned to eliminate duplicates Z: 14 12.353 1.768 0.226 0.777 0.846 0.769 O 1.464 14 residues pruned to eliminate duplicates Z: 7 12.148 1.791 0.675 0.690 1.000 0.667 CA 1.389 7 residues pruned to eliminate duplicates Z: 7 2.419 1.419 0.068 0.249 0.833 0.500 CB 1.044 Z: 7 2.415 1.310 0.305 0.320 0.833 0.500 C 0.844 Z: 18 10.367 1.668 0.333 0.573 0.882 0.529 CB 1.194 18 residues pruned to eliminate duplicates Z: 9 5.872 1.877 0.554 0.610 0.875 0.625 CB 0.733 5 residues pruned to eliminate duplicates Z: 11 3.335 1.790 0.116 0.298 0.500 0.300 C 1.324 Z: 14 6.453 1.839 0.428 0.396 0.692 0.538 CB 1.099 14 residues pruned to eliminate duplicates Z: 8 9.155 2.012 0.448 0.841 0.857 0.857 CB 1.034 8 residues pruned to eliminate duplicates Z: 15 15.829 1.807 0.620 0.694 0.857 0.643 N 1.412 15 residues pruned to eliminate duplicates Z: 6 2.776 1.567 0.147 0.609 0.800 0.400 CB 0.778 Z: 10 7.331 1.467 0.592 0.550 0.889 0.444 CA 1.121 Z: 6 4.777 1.526 0.814 0.435 0.800 0.600 N 1.031 Z: 6 2.530 1.785 0.192 0.154 0.800 0.400 CB 1.016 Z: 17 12.595 1.757 0.289 0.642 0.938 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 10 8.039 1.792 0.549 0.722 0.778 0.444 CB 1.016 10 residues pruned to eliminate duplicates 8 1.978 1.458 0.083 0.162 0.857 0.429 CB 0.835 ? Z: 14 7.649 1.725 0.436 0.450 0.846 0.462 CB 1.065 14 residues pruned to eliminate duplicates Z: 15 9.339 1.749 0.507 0.456 0.857 0.500 CB 1.155 6 residues pruned to eliminate duplicates Z: 7 4.115 1.727 0.674 0.339 0.667 0.500 N 1.038 3 residues pruned to eliminate duplicates Z: 7 8.260 1.822 0.327 0.820 1.000 0.833 CB 1.057 6 residues pruned to eliminate duplicates Z: 9 7.867 1.949 0.311 0.465 0.875 0.625 CB 1.289 8 residues pruned to eliminate duplicates Z: 9 5.810 1.376 0.374 0.482 1.000 0.750 CB 1.107 Z: 6 4.053 2.020 0.225 0.725 0.600 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 10 11.572 1.774 0.404 0.797 1.000 0.889 CB 1.194 10 residues pruned to eliminate duplicates Z: 20 34.883 2.109 0.712 0.885 1.000 0.842 CB 1.601 19 residues pruned to eliminate duplicates Z: 7 5.572 1.856 0.145 0.630 1.000 0.500 CB 0.947 4 residues pruned to eliminate duplicates Z: 6 2.092 1.632 0.523 0.372 0.800 0.400 CB 0.539 6 residues pruned to eliminate duplicates Z: 8 3.813 1.398 0.392 0.385 0.857 0.714 N 0.977 Z: 7 3.973 1.567 0.278 0.355 0.833 0.500 N 1.136 7 residues pruned to eliminate duplicates Z: 6 2.990 1.475 0.152 0.312 1.000 0.400 N 0.970 Z: 8 3.357 1.458 1.067 0.328 0.714 0.571 CB 0.712 Z: 10 10.345 1.893 0.421 0.821 0.778 0.778 CB 1.247 10 residues pruned to eliminate duplicates Z: 9 4.080 1.665 1.117 0.409 0.625 0.250 CB 0.720 Z: 6 5.803 1.566 0.527 0.394 1.000 0.800 CB 1.214 Z: 10 4.351 1.376 0.459 0.464 0.889 0.333 CB 0.843 Z: 11 8.318 1.734 0.749 0.776 0.900 0.800 CB 0.755 11 residues pruned to eliminate duplicates Z: 12 4.613 1.456 0.516 0.330 0.818 0.455 CB 0.928 Z: 14 13.973 1.953 0.607 0.503 0.923 0.538 CB 1.334 12 residues pruned to eliminate duplicates Z: 12 3.991 1.653 0.594 0.372 0.636 0.182 CB 0.823 12 residues pruned to eliminate duplicates Z: 21 22.846 1.938 0.757 0.926 0.800 0.550 CB 1.316 21 residues pruned to eliminate duplicates Z: 17 11.378 1.937 0.568 0.361 0.750 0.500 CB 1.450 25 residues pruned to eliminate duplicates Z: 6 5.298 1.388 0.568 0.663 1.000 0.400 CB 0.936 Z: 19 15.351 2.003 0.286 0.503 0.944 0.778 CB 1.483 20 residues pruned to eliminate duplicates Z: 8 3.018 1.286 0.573 0.757 0.857 0.714 CB 0.523 8 residues pruned to eliminate duplicates Z: 8 4.311 1.400 0.475 0.431 0.857 0.286 CB 0.989 Z: 6 5.574 1.515 0.635 0.564 1.000 0.400 CB 0.946 Z: 14 6.237 1.927 0.558 0.205 0.615 0.308 CB 1.328 14 residues pruned to eliminate duplicates Z: 7 4.551 1.689 0.733 0.575 0.667 0.500 CB 0.886 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 3.752 1.401 0.432 0.417 0.750 0.375 O 0.961 9 residues pruned to eliminate duplicates Z: 6 4.552 1.496 0.659 0.383 0.800 0.200 N 1.162 6 residues pruned to eliminate duplicates Z: 16 8.898 1.724 0.475 0.388 0.867 0.600 CB 1.174 16 residues pruned to eliminate duplicates Z: 15 6.268 1.673 0.578 0.313 0.714 0.286 N 1.092 15 residues pruned to eliminate duplicates Z: 11 7.914 1.818 0.471 0.435 0.900 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 6 4.587 1.690 0.625 0.332 0.800 0.400 CB 1.123 6 residues pruned to eliminate duplicates Z: 10 4.305 1.608 0.550 0.208 0.667 0.111 CB 1.220 10 residues pruned to eliminate duplicates Z: 14 7.585 1.807 0.302 0.346 0.846 0.385 CB 1.249 14 residues pruned to eliminate duplicates Z: 6 2.023 1.648 -0.095 0.374 0.800 0.000 CB 0.868 Z: 8 4.309 1.541 0.442 0.520 0.571 0.429 CB 1.257 6 residues pruned to eliminate duplicates Z: 6 2.859 1.479 0.489 0.618 0.400 0.400 O 1.298 7 residues pruned to eliminate duplicates Z: 6 5.728 1.624 0.171 0.634 0.800 0.400 N 1.484 6 residues pruned to eliminate duplicates Z: 19 10.138 1.626 0.191 0.533 0.944 0.611 CB 1.264 19 residues pruned to eliminate duplicates Z: 14 10.922 1.785 0.193 0.559 1.000 0.846 CB 1.343 14 residues pruned to eliminate duplicates Z: 7 5.026 1.796 -0.121 0.453 1.000 0.833 CB 1.365 7 residues pruned to eliminate duplicates Z: 21 12.942 1.649 0.404 0.570 0.950 0.750 CB 1.229 22 residues pruned to eliminate duplicates Z: 6 4.383 1.414 0.458 0.431 1.000 0.800 CB 1.021 6 residues pruned to eliminate duplicates Z: 19 11.099 1.689 0.165 0.588 0.944 0.500 CB 1.295 18 residues pruned to eliminate duplicates Z: 9 4.197 1.633 0.389 0.538 0.875 0.500 CB 0.720 9 residues pruned to eliminate duplicates Z: 12 11.765 1.846 0.539 0.507 0.909 0.455 CB 1.364 16 residues pruned to eliminate duplicates Z: 11 14.515 1.877 0.589 0.590 0.900 0.500 N 1.568 21 residues pruned to eliminate duplicates Z: 8 8.378 1.882 0.555 0.710 0.857 0.714 CB 1.044 8 residues pruned to eliminate duplicates Z: 10 15.523 1.893 1.066 0.524 0.889 0.444 CB 1.453 9 residues pruned to eliminate duplicates Z: 11 14.624 1.807 0.606 0.768 1.000 0.800 CB 1.256 11 residues pruned to eliminate duplicates Z: 11 14.780 1.750 0.876 0.755 0.900 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 11 17.015 1.867 0.797 0.687 1.000 0.700 CB 1.351 12 residues pruned to eliminate duplicates Z: 9 7.484 1.906 0.269 0.812 0.875 0.750 CB 0.953 9 residues pruned to eliminate duplicates Z: 12 17.618 1.893 0.903 0.705 0.909 0.909 CA 1.346 10 residues pruned to eliminate duplicates Z: 12 18.047 1.846 0.617 0.845 1.000 0.818 CA 1.356 13 residues pruned to eliminate duplicates Z: 9 19.899 1.780 0.992 0.886 1.000 1.000 N 1.431 8 residues pruned to eliminate duplicates Z: 10 20.868 1.950 0.908 0.850 1.000 0.889 CB 1.385 11 residues pruned to eliminate duplicates Z: 9 23.711 1.829 1.180 0.892 1.000 1.000 CB 1.511 8 residues pruned to eliminate duplicates Z: 6 6.732 1.609 0.422 0.464 1.000 0.800 O 1.365 6 residues pruned to eliminate duplicates Z: 7 6.352 1.815 0.392 0.665 1.000 0.667 CB 0.881 5 residues pruned to eliminate duplicates Z: 6 5.918 1.816 0.498 0.779 1.000 0.600 CB 0.760 6 residues pruned to eliminate duplicates Z: 8 4.054 1.753 0.120 0.354 0.714 0.286 CB 1.280 8 residues pruned to eliminate duplicates Z: 8 3.818 1.881 0.220 0.336 0.571 0.286 CB 1.317 8 residues pruned to eliminate duplicates Z: 10 6.834 1.709 0.492 0.464 0.889 0.556 CB 1.043 9 residues pruned to eliminate duplicates Z: 7 5.388 1.851 0.608 0.608 1.000 0.500 CB 0.667 7 residues pruned to eliminate duplicates Z: 12 6.118 1.788 0.280 0.364 0.818 0.545 N 1.139 12 residues pruned to eliminate duplicates Z: 7 4.054 1.540 0.486 0.630 0.833 0.500 CB 0.768 7 residues pruned to eliminate duplicates Z: 14 12.872 1.648 0.582 0.753 0.923 0.538 CB 1.184 21 residues pruned to eliminate duplicates Z: 12 11.470 1.826 0.265 0.834 1.000 0.727 CB 1.122 12 residues pruned to eliminate duplicates Z: 13 11.146 1.784 0.562 0.690 0.833 0.583 CB 1.164 13 residues pruned to eliminate duplicates Z: 15 10.247 1.705 0.481 0.740 0.929 0.571 CB 0.942 15 residues pruned to eliminate duplicates Z: 11 6.354 1.857 0.430 0.554 0.800 0.300 CB 0.897 19 residues pruned to eliminate duplicates Z: 8 6.341 1.972 0.620 0.565 0.714 0.429 CB 0.986 8 residues pruned to eliminate duplicates Z: 12 5.703 1.743 0.491 0.329 0.727 0.455 CB 1.097 12 residues pruned to eliminate duplicates Z: 14 8.892 1.704 0.629 0.446 0.923 0.308 CB 1.017 14 residues pruned to eliminate duplicates Z: 10 12.842 1.890 0.511 0.643 1.000 0.444 CB 1.312 10 residues pruned to eliminate duplicates Z: 10 10.757 1.829 0.370 0.841 1.000 0.556 CB 1.068 10 residues pruned to eliminate duplicates Z: 11 12.770 1.844 0.817 0.617 1.000 0.300 CB 1.079 11 residues pruned to eliminate duplicates Z: 12 7.608 1.846 0.070 0.471 0.818 0.364 CB 1.462 12 residues pruned to eliminate duplicates Z: 10 4.001 1.599 -0.133 0.310 1.000 0.333 O 1.187 10 residues pruned to eliminate duplicates Z: 6 6.431 1.961 -0.078 0.432 1.000 0.800 O 1.708 6 residues pruned to eliminate duplicates Z: 12 10.835 1.970 0.577 0.562 0.727 0.273 N 1.362 12 residues pruned to eliminate duplicates Z: 12 6.386 1.573 0.458 0.474 0.818 0.545 N 1.053 12 residues pruned to eliminate duplicates Z: 16 17.723 1.835 0.646 0.684 0.867 0.600 CB 1.476 16 residues pruned to eliminate duplicates Z: 14 23.781 1.955 0.703 0.747 0.923 0.692 CA 1.721 14 residues pruned to eliminate duplicates Z: 27 17.368 1.872 0.587 0.584 0.808 0.654 CB 1.310 16 residues pruned to eliminate duplicates Z: 14 20.168 1.951 0.490 0.732 0.923 0.538 CB 1.693 14 residues pruned to eliminate duplicates Z: 11 10.880 1.926 0.722 0.367 0.800 0.300 CB 1.496 11 residues pruned to eliminate duplicates Z: 13 11.983 1.996 0.543 0.568 0.750 0.667 CB 1.402 13 residues pruned to eliminate duplicates Z: 25 14.348 1.859 0.503 0.538 0.833 0.583 CB 1.212 25 residues pruned to eliminate duplicates Z: 13 25.178 1.980 0.945 0.814 1.000 0.750 CB 1.437 13 residues pruned to eliminate duplicates Z: 8 11.173 1.917 0.903 0.562 0.857 0.714 CB 1.271 8 residues pruned to eliminate duplicates Z: 6 3.233 1.833 0.946 0.288 0.600 0.400 CB 0.857 6 residues pruned to eliminate duplicates Z: 35 14.620 1.859 0.556 0.471 0.735 0.588 CB 1.214 48 residues pruned to eliminate duplicates Z: 7 10.705 1.922 0.497 0.635 0.833 0.833 N 1.605 Z: 6 10.314 1.784 1.063 0.478 1.000 0.800 N 1.281 Z: 6 5.792 1.724 0.398 0.441 1.000 0.800 CA 1.143 6 residues pruned to eliminate duplicates Z: 31 18.020 1.983 0.514 0.550 0.733 0.500 CB 1.422 31 residues pruned to eliminate duplicates Z: 21 14.224 1.926 0.462 0.551 0.850 0.550 CB 1.265 21 residues pruned to eliminate duplicates Z: 16 15.916 1.890 0.398 0.741 0.933 0.800 CB 1.342 29 residues pruned to eliminate duplicates Z: 6 2.866 1.495 0.195 0.254 0.800 0.600 C 1.189 6 residues pruned to eliminate duplicates Z: 15 14.556 1.925 0.239 0.741 0.929 0.714 CB 1.416 15 residues pruned to eliminate duplicates Z: 12 14.594 1.975 0.230 0.828 1.000 0.909 CB 1.363 12 residues pruned to eliminate duplicates Z: 11 12.555 1.875 0.445 0.904 0.900 0.700 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 11.717 1.857 0.424 0.799 0.889 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 13 12.074 1.783 0.560 0.716 1.000 0.750 CB 1.031 11 residues pruned to eliminate duplicates Z: 10 14.587 1.912 0.508 0.879 0.889 0.556 N 1.375 12 residues pruned to eliminate duplicates Z: 9 16.820 1.969 0.707 0.844 0.875 0.500 CB 1.503 9 residues pruned to eliminate duplicates Z: 8 13.110 1.889 0.656 0.809 1.000 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 13 11.685 1.813 0.573 0.646 0.833 0.500 CB 1.238 12 residues pruned to eliminate duplicates Z: 14 14.186 1.620 0.473 0.871 0.923 0.615 N 1.303 15 residues pruned to eliminate duplicates Z: 14 14.824 1.650 0.537 0.839 0.923 0.538 CB 1.312 11 residues pruned to eliminate duplicates Z: 14 13.059 1.640 0.526 0.870 0.923 0.846 CB 1.145 14 residues pruned to eliminate duplicates 7 1.609 1.453 0.930 0.550 0.667 0.333 CB 0.335 ? Z: 17 11.887 1.629 0.868 0.672 0.750 0.312 CB 1.111 17 residues pruned to eliminate duplicates Z: 9 10.612 1.913 0.523 0.436 0.875 0.500 CB 1.572 6 residues pruned to eliminate duplicates Z: 6 8.293 1.798 0.206 0.723 1.000 0.600 N 1.399 6 residues pruned to eliminate duplicates Z: 9 10.715 1.898 0.415 0.494 0.875 0.250 CA 1.622 9 residues pruned to eliminate duplicates Z: 9 6.931 1.687 0.188 0.468 1.000 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 11 10.097 1.780 0.486 0.460 0.900 0.400 CB 1.397 9 residues pruned to eliminate duplicates Z: 10 9.606 1.521 0.510 0.783 1.000 0.444 CB 1.087 10 residues pruned to eliminate duplicates Z: 8 4.447 1.504 0.450 0.587 0.714 0.286 CB 0.992 Z: 11 6.595 1.471 0.416 0.604 0.800 0.300 CB 1.133 18 residues pruned to eliminate duplicates Z: 11 9.736 1.445 0.429 0.834 1.000 0.600 CB 1.117 11 residues pruned to eliminate duplicates Z: 9 6.066 1.366 0.248 0.817 0.875 0.625 O 1.092 9 residues pruned to eliminate duplicates Z: 6 5.752 1.602 0.358 0.611 1.000 0.400 O 1.064 Z: 12 13.502 1.845 0.685 0.779 0.909 0.636 CB 1.126 17 residues pruned to eliminate duplicates Z: 13 16.144 1.846 0.545 0.781 1.000 0.750 CB 1.275 13 residues pruned to eliminate duplicates Z: 11 10.568 1.717 1.028 0.718 0.900 0.400 CB 0.876 11 residues pruned to eliminate duplicates Z: 11 11.558 2.032 0.403 0.607 0.900 0.600 CB 1.287 11 residues pruned to eliminate duplicates Z: 14 13.438 2.002 0.820 0.602 0.846 0.462 CB 1.097 12 residues pruned to eliminate duplicates Z: 12 10.107 1.929 0.520 0.697 0.909 0.818 CB 0.955 12 residues pruned to eliminate duplicates Z: 15 11.002 1.952 0.686 0.589 0.857 0.643 CB 0.957 15 residues pruned to eliminate duplicates Z: 13 16.814 1.996 0.655 0.636 1.000 0.583 CB 1.294 13 residues pruned to eliminate duplicates Z: 9 14.852 2.133 0.625 0.766 0.875 0.500 CB 1.367 9 residues pruned to eliminate duplicates Z: 12 13.196 2.134 0.357 0.605 0.818 0.545 CB 1.520 12 residues pruned to eliminate duplicates Z: 14 12.855 1.957 0.582 0.635 1.000 0.462 CB 1.015 14 residues pruned to eliminate duplicates Z: 13 14.388 2.053 0.467 0.569 0.917 0.583 CB 1.408 14 residues pruned to eliminate duplicates Z: 7 2.905 1.437 0.266 0.371 0.833 0.500 CB 0.898 10 residues pruned to eliminate duplicates Z: 6 2.701 1.592 0.661 0.152 1.000 0.600 CA 0.700 Z: 6 5.154 1.733 0.734 0.226 0.800 0.200 N 1.320 Z: 6 3.802 1.803 0.500 0.374 0.600 0.200 CB 1.199 6 residues pruned to eliminate duplicates Z: 11 9.361 2.011 0.445 0.410 0.800 0.400 CB 1.399 23 residues pruned to eliminate duplicates Z: 13 8.851 1.970 0.566 0.309 0.833 0.417 CB 1.229 13 residues pruned to eliminate duplicates Z: 13 9.614 1.932 0.502 0.323 1.000 0.667 CB 1.162 13 residues pruned to eliminate duplicates Z: 19 15.517 2.034 0.416 0.465 0.944 0.556 CB 1.393 19 residues pruned to eliminate duplicates Z: 6 5.227 1.712 0.349 0.382 0.800 0.400 O 1.435 6 residues pruned to eliminate duplicates Z: 19 13.817 2.030 0.359 0.442 0.889 0.500 CB 1.409 19 residues pruned to eliminate duplicates Z: 19 12.325 2.021 0.457 0.402 0.833 0.556 CB 1.313 19 residues pruned to eliminate duplicates Z: 19 14.552 2.030 0.420 0.375 0.944 0.500 CB 1.439 19 residues pruned to eliminate duplicates Z: 7 2.631 1.538 0.292 0.230 0.667 0.500 O 1.110 7 residues pruned to eliminate duplicates Z: 7 7.279 1.933 0.348 0.430 0.833 0.500 CB 1.471 7 residues pruned to eliminate duplicates Z: 21 25.595 2.087 0.369 0.863 0.950 0.750 CB 1.547 21 residues pruned to eliminate duplicates Z: 20 31.120 2.153 0.471 0.870 1.000 0.737 CB 1.645 20 residues pruned to eliminate duplicates Z: 22 23.649 2.013 0.560 0.803 0.857 0.524 CB 1.471 22 residues pruned to eliminate duplicates Z: 18 36.709 2.194 0.607 0.917 1.000 0.765 CB 1.783 18 residues pruned to eliminate duplicates Z: 24 31.126 2.069 0.652 0.804 0.913 0.652 CB 1.596 24 residues pruned to eliminate duplicates Z: 19 36.302 2.204 0.705 0.878 1.000 0.833 CB 1.652 19 residues pruned to eliminate duplicates Z: 21 31.517 2.085 0.749 0.820 0.950 0.750 CB 1.541 21 residues pruned to eliminate duplicates Z: 19 36.177 2.144 0.890 0.866 1.000 0.556 CB 1.540 22 residues pruned to eliminate duplicates Z: 19 31.533 2.082 0.885 0.894 0.944 0.833 CB 1.439 19 residues pruned to eliminate duplicates Z: 17 32.681 2.133 0.918 0.903 0.938 0.562 CB 1.518 16 residues pruned to eliminate duplicates Z: 19 28.453 2.069 0.917 0.880 0.833 0.389 N 1.470 19 residues pruned to eliminate duplicates Z: 22 24.900 1.975 0.818 0.717 0.857 0.476 CB 1.450 22 residues pruned to eliminate duplicates Z: 16 28.709 2.092 0.936 0.849 0.933 0.667 CB 1.453 16 residues pruned to eliminate duplicates Z: 30 23.796 1.984 0.940 0.617 0.724 0.345 CB 1.420 30 residues pruned to eliminate duplicates Z: 19 25.608 2.083 0.844 0.807 0.889 0.444 CB 1.352 19 residues pruned to eliminate duplicates Z: 19 33.815 2.106 0.883 0.935 1.000 0.611 CB 1.401 19 residues pruned to eliminate duplicates Z: 19 34.414 2.128 0.919 0.894 0.889 0.667 CB 1.603 19 residues pruned to eliminate duplicates Z: 21 21.764 1.977 0.823 0.666 0.850 0.500 CB 1.363 21 residues pruned to eliminate duplicates Z: 6 5.394 1.527 0.483 0.518 1.000 0.600 CB 1.046 Z: 7 4.555 1.423 -0.047 0.821 1.000 0.833 CB 1.038 13 residues pruned to eliminate duplicates Z: 10 6.314 1.557 0.258 0.525 0.778 0.667 N 1.349 12 residues pruned to eliminate duplicates Z: 8 3.858 1.435 0.321 0.597 0.714 0.429 O 0.981 8 residues pruned to eliminate duplicates Z: 6 5.570 1.527 0.483 0.592 0.800 0.400 CB 1.259 6 residues pruned to eliminate duplicates Z: 10 7.227 1.601 0.435 0.539 0.778 0.444 N 1.298 10 residues pruned to eliminate duplicates Z: 6 6.166 1.567 0.856 0.359 0.800 0.400 N 1.380 5 residues pruned to eliminate duplicates Z: 7 19.195 2.266 0.474 0.636 1.000 0.500 O 2.064 Z: 6 16.917 2.188 0.601 0.662 1.000 0.800 O 1.858 6 residues pruned to eliminate duplicates Z: 14 16.534 2.010 0.684 0.492 0.846 0.615 CB 1.613 11 residues pruned to eliminate duplicates Z: 11 17.703 2.207 0.754 0.404 0.900 0.300 CB 1.777 20 residues pruned to eliminate duplicates Z: 10 14.115 1.853 0.662 0.560 0.889 0.444 N 1.622 10 residues pruned to eliminate duplicates Z: 16 11.576 2.025 0.726 0.320 0.933 0.333 CB 1.117 22 residues pruned to eliminate duplicates Z: 15 10.751 2.060 0.546 0.486 0.643 0.429 CB 1.423 15 residues pruned to eliminate duplicates Z: 12 12.671 2.022 0.629 0.426 0.727 0.455 N 1.722 12 residues pruned to eliminate duplicates Z: 10 4.140 1.739 0.187 0.333 0.889 0.333 CB 0.904 12 residues pruned to eliminate duplicates Z: 9 5.372 1.853 0.069 0.646 0.750 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 13 7.644 1.913 0.117 0.436 0.917 0.500 CB 1.203 15 residues pruned to eliminate duplicates Z: 8 6.686 1.784 0.140 0.814 1.000 0.714 CB 0.946 8 residues pruned to eliminate duplicates Z: 13 5.682 1.883 0.179 0.345 0.833 0.500 CB 1.049 13 residues pruned to eliminate duplicates Z: 11 5.139 1.873 0.222 0.414 0.800 0.400 CB 0.971 11 residues pruned to eliminate duplicates Z: 11 11.602 1.939 0.362 0.590 0.900 0.600 CB 1.416 9 residues pruned to eliminate duplicates Z: 11 11.553 1.938 0.316 0.510 0.900 0.400 CB 1.576 11 residues pruned to eliminate duplicates Z: 11 9.877 1.975 0.317 0.705 0.800 0.600 CB 1.247 11 residues pruned to eliminate duplicates Z: 24 24.303 2.023 0.315 0.765 0.957 0.652 CB 1.574 24 residues pruned to eliminate duplicates Z: 12 9.716 2.054 0.325 0.474 0.818 0.636 CB 1.351 12 residues pruned to eliminate duplicates Z: 19 7.486 1.810 0.274 0.396 0.667 0.500 CB 1.282 19 residues pruned to eliminate duplicates Z: 22 18.999 1.931 0.384 0.616 0.905 0.619 N 1.535 22 residues pruned to eliminate duplicates Z: 23 22.197 2.059 0.241 0.790 0.909 0.727 CB 1.579 23 residues pruned to eliminate duplicates Z: 18 14.223 2.090 0.560 0.600 0.765 0.588 N 1.258 18 residues pruned to eliminate duplicates Z: 20 16.671 1.955 0.690 0.581 0.842 0.421 N 1.273 20 residues pruned to eliminate duplicates Z: 15 14.111 2.076 0.598 0.595 0.857 0.571 N 1.211 15 residues pruned to eliminate duplicates Z: 19 13.221 2.001 0.394 0.524 0.833 0.667 N 1.310 19 residues pruned to eliminate duplicates Z: 26 23.779 1.982 0.450 0.725 0.920 0.720 CB 1.469 26 residues pruned to eliminate duplicates Z: 21 24.464 2.042 0.536 0.748 0.950 0.850 N 1.471 21 residues pruned to eliminate duplicates Z: 19 26.825 2.148 0.684 0.812 0.889 0.889 N 1.499 19 residues pruned to eliminate duplicates Z: 24 26.838 2.036 0.544 0.741 0.913 0.609 CB 1.571 24 residues pruned to eliminate duplicates Z: 23 17.301 1.921 0.632 0.616 0.818 0.636 N 1.289 23 residues pruned to eliminate duplicates Z: 13 20.026 2.038 0.583 0.719 0.917 0.417 N 1.604 13 residues pruned to eliminate duplicates Z: 22 32.532 2.072 0.592 0.853 1.000 0.619 CB 1.591 22 residues pruned to eliminate duplicates Z: 30 23.570 1.982 0.512 0.711 0.862 0.586 CB 1.400 30 residues pruned to eliminate duplicates Z: 23 30.030 1.986 0.551 0.894 1.000 0.909 CB 1.491 23 residues pruned to eliminate duplicates Z: 22 36.471 2.131 0.774 0.864 0.952 0.762 CB 1.620 22 residues pruned to eliminate duplicates Z: 21 33.101 2.197 0.524 0.899 0.950 0.800 CB 1.663 21 residues pruned to eliminate duplicates Z: 25 27.655 2.030 0.578 0.765 0.958 0.708 N 1.453 25 residues pruned to eliminate duplicates Z: 16 14.910 1.877 0.746 0.625 0.933 0.467 CB 1.118 16 residues pruned to eliminate duplicates Z: 26 28.517 1.983 0.692 0.721 0.960 0.560 CB 1.451 26 residues pruned to eliminate duplicates Z: 8 9.446 1.699 0.763 0.625 0.857 0.429 N 1.237 8 residues pruned to eliminate duplicates Z: 13 13.271 1.961 0.185 0.789 1.000 0.833 CB 1.279 13 residues pruned to eliminate duplicates Z: 26 18.027 2.052 0.341 0.638 0.920 0.680 CB 1.251 26 residues pruned to eliminate duplicates Z: 12 16.582 2.110 0.279 0.800 1.000 1.000 N 1.424 12 residues pruned to eliminate duplicates Z: 13 15.548 2.039 0.407 0.736 0.917 0.750 N 1.381 12 residues pruned to eliminate duplicates Z: 15 14.891 2.069 0.459 0.805 0.857 0.500 CB 1.179 15 residues pruned to eliminate duplicates Z: 9 11.447 2.266 0.081 0.788 0.875 0.750 CB 1.466 9 residues pruned to eliminate duplicates Z: 18 16.542 2.146 0.422 0.577 0.824 0.647 CB 1.483 18 residues pruned to eliminate duplicates Z: 21 20.945 2.247 0.323 0.611 0.950 0.650 CB 1.492 21 residues pruned to eliminate duplicates Z: 22 19.537 2.250 0.304 0.630 0.905 0.667 CB 1.421 22 residues pruned to eliminate duplicates Z: 21 23.581 2.213 0.446 0.710 0.900 0.750 CB 1.514 24 residues pruned to eliminate duplicates Z: 15 15.340 2.047 0.455 0.815 1.000 0.714 CB 1.046 15 residues pruned to eliminate duplicates Z: 19 14.526 2.139 0.392 0.514 0.722 0.444 CB 1.570 19 residues pruned to eliminate duplicates Z: 20 25.521 2.197 0.443 0.676 0.947 0.632 CB 1.657 22 residues pruned to eliminate duplicates Z: 16 13.165 2.177 0.109 0.753 1.000 0.667 CB 1.123 16 residues pruned to eliminate duplicates Z: 18 17.917 2.157 0.452 0.587 0.882 0.529 CB 1.446 18 residues pruned to eliminate duplicates Z: 19 16.669 2.151 0.407 0.590 0.889 0.444 CB 1.339 19 residues pruned to eliminate duplicates Z: 25 23.343 2.148 0.479 0.632 1.000 0.583 CB 1.326 25 residues pruned to eliminate duplicates Z: 19 26.102 2.250 0.572 0.672 0.944 0.778 CB 1.572 19 residues pruned to eliminate duplicates Z: 25 19.851 2.165 0.554 0.494 0.875 0.417 CB 1.386 25 residues pruned to eliminate duplicates Z: 9 15.180 2.269 0.346 0.530 1.000 0.500 CB 1.705 9 residues pruned to eliminate duplicates Z: 15 13.709 2.210 0.400 0.424 0.857 0.500 CB 1.497 15 residues pruned to eliminate duplicates Z: 24 21.695 2.214 0.392 0.511 0.957 0.522 CB 1.518 24 residues pruned to eliminate duplicates Z: 22 12.726 2.092 0.435 0.421 0.857 0.524 CB 1.172 34 residues pruned to eliminate duplicates Z: 10 17.073 1.967 0.689 0.869 0.889 0.667 CB 1.407 10 residues pruned to eliminate duplicates Z: 11 13.251 1.980 0.462 0.809 0.900 0.500 CB 1.229 11 residues pruned to eliminate duplicates Z: 13 12.635 1.744 0.637 0.740 0.833 0.583 CB 1.237 13 residues pruned to eliminate duplicates Z: 10 12.897 1.886 0.585 0.888 1.000 0.556 CB 1.036 10 residues pruned to eliminate duplicates Z: 10 9.056 2.007 0.366 0.718 0.778 0.444 CB 1.162 10 residues pruned to eliminate duplicates Z: 13 9.083 1.812 0.464 0.571 0.750 0.417 CB 1.230 13 residues pruned to eliminate duplicates Z: 11 11.079 1.887 0.593 0.742 0.800 0.700 CB 1.173 11 residues pruned to eliminate duplicates Z: 12 10.490 1.940 0.899 0.523 0.727 0.364 CB 1.153 12 residues pruned to eliminate duplicates Z: 30 16.857 1.902 0.420 0.527 0.862 0.586 CB 1.309 48 residues pruned to eliminate duplicates Z: 13 9.124 1.967 0.404 0.520 0.833 0.250 CB 1.122 Z: 10 8.993 1.768 0.328 0.765 0.889 0.667 CB 1.135 4 residues pruned to eliminate duplicates Z: 9 8.120 1.755 0.549 0.756 1.000 0.750 CB 0.840 9 residues pruned to eliminate duplicates Z: 26 12.077 1.868 0.594 0.429 0.720 0.480 CB 1.213 13 residues pruned to eliminate duplicates Z: 9 10.459 1.825 0.418 0.852 1.000 0.875 CB 1.057 9 residues pruned to eliminate duplicates Z: 12 12.353 1.907 0.442 0.611 0.818 0.636 CB 1.490 12 residues pruned to eliminate duplicates Z: 27 16.141 1.880 0.673 0.597 0.885 0.577 CB 1.038 31 residues pruned to eliminate duplicates Z: 23 12.249 1.878 0.433 0.491 0.818 0.591 CB 1.197 23 residues pruned to eliminate duplicates Z: 20 14.823 1.942 0.412 0.552 0.842 0.579 CB 1.400 20 residues pruned to eliminate duplicates Z: 16 8.830 1.811 0.407 0.371 0.800 0.667 CB 1.285 16 residues pruned to eliminate duplicates Z: 19 13.209 1.980 0.526 0.551 0.889 0.722 CB 1.103 19 residues pruned to eliminate duplicates Z: 25 12.993 1.845 0.471 0.483 0.875 0.583 CB 1.136 18 residues pruned to eliminate duplicates Z: 8 2.802 1.345 0.570 0.378 0.714 0.571 N 0.799 Z: 6 5.200 1.568 0.871 0.338 0.800 0.400 CA 1.183 6 residues pruned to eliminate duplicates Z: 18 15.843 1.946 0.743 0.589 0.941 0.647 CB 1.106 26 residues pruned to eliminate duplicates Z: 32 14.854 1.956 0.435 0.443 0.935 0.387 CB 1.078 32 residues pruned to eliminate duplicates Z: 15 16.596 2.077 0.902 0.562 0.857 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 16 17.091 2.225 0.821 0.561 0.933 0.600 CB 1.099 16 residues pruned to eliminate duplicates Z: 15 12.537 2.145 0.733 0.496 0.857 0.643 CB 1.056 15 residues pruned to eliminate duplicates Z: 24 17.250 2.143 0.689 0.518 0.957 0.478 CB 1.021 24 residues pruned to eliminate duplicates Z: 16 19.830 2.223 0.974 0.550 0.933 0.533 CB 1.191 16 residues pruned to eliminate duplicates Z: 24 18.675 2.143 0.539 0.537 0.913 0.348 CB 1.247 24 residues pruned to eliminate duplicates Z: 15 13.030 2.161 0.682 0.516 0.857 0.500 CB 1.101 15 residues pruned to eliminate duplicates Z: 15 16.030 2.175 0.861 0.529 0.857 0.643 CB 1.200 15 residues pruned to eliminate duplicates Z: 19 18.718 2.175 0.887 0.590 0.944 0.556 CB 1.045 19 residues pruned to eliminate duplicates Z: 26 17.458 2.128 0.565 0.540 0.960 0.600 CB 1.050 26 residues pruned to eliminate duplicates Z: 16 20.361 2.223 0.889 0.624 1.000 0.600 CB 1.114 18 residues pruned to eliminate duplicates Z: 6 8.500 1.795 1.030 0.524 0.800 0.400 CB 1.274 6 residues pruned to eliminate duplicates Z: 10 8.358 2.037 0.271 0.495 0.889 0.444 CB 1.217 10 residues pruned to eliminate duplicates Z: 9 13.558 2.060 0.532 0.604 1.000 0.875 CB 1.375 9 residues pruned to eliminate duplicates Z: 10 12.964 2.043 0.591 0.585 0.889 0.556 CB 1.379 10 residues pruned to eliminate duplicates Z: 9 10.657 2.098 0.255 0.410 1.000 0.625 CB 1.573 9 residues pruned to eliminate duplicates Z: 22 11.258 1.820 0.570 0.314 0.810 0.286 CB 1.304 26 residues pruned to eliminate duplicates Z: 6 2.468 1.709 0.625 0.250 0.600 0.200 CB 0.883 6 residues pruned to eliminate duplicates Z: 16 6.250 1.935 0.316 0.303 0.667 0.467 CB 1.183 16 residues pruned to eliminate duplicates Z: 16 9.548 1.954 0.618 0.422 0.867 0.533 CB 0.975 16 residues pruned to eliminate duplicates Z: 6 3.921 1.461 1.195 0.458 0.600 0.400 CA 0.951 6 residues pruned to eliminate duplicates Z: 16 10.433 1.894 0.734 0.324 0.933 0.267 CB 1.067 16 residues pruned to eliminate duplicates Z: 6 2.855 1.786 -0.044 0.290 0.800 0.400 CB 1.183 392 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 6 E: 8 F: 7 G: 19 H: 7 I: 13 J: 7 K: 10 L: 15 M: 17 N: 26 O: 14 P: 11 Q: 11 R: 21 S: 9 T: 8 U: 21 V: 12 W: 12 X: 13 Y: 22 Z: 29 Z: 19 Z: 34 CC for partial structure against native data = 20.87 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.585, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.667, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.735, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.734, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.731, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.729, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.725, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.722, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3200 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 680 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 31.446 2.125 0.677 0.905 0.950 0.550 CB 1.478 B: 23 29.493 1.980 0.523 0.888 1.000 0.909 CB 1.502 C: 12 24.815 2.181 0.697 0.882 1.000 0.818 CB 1.463 D: 6 5.598 1.697 0.283 0.662 0.800 0.400 N 1.237 E: 10 13.460 1.957 0.565 0.838 1.000 0.889 CB 1.095 10 residues pruned to eliminate duplicates F: 19 31.794 2.173 0.671 0.892 1.000 0.833 CB 1.484 19 residues pruned to eliminate duplicates G: 9 8.982 1.887 0.282 0.475 0.875 0.375 CB 1.537 H: 19 25.764 2.101 0.505 0.856 0.944 0.833 CB 1.499 19 residues pruned to eliminate duplicates I: 10 14.115 2.228 0.261 0.840 1.000 0.667 CB 1.249 10 residues pruned to eliminate duplicates J: 22 29.634 2.081 0.652 0.883 0.905 0.476 CB 1.503 21 residues pruned to eliminate duplicates K: 8 9.608 1.871 0.684 0.611 0.857 0.571 CB 1.211 L: 19 36.502 2.117 0.760 0.919 1.000 0.778 CB 1.627 20 residues pruned to eliminate duplicates M: 12 16.837 1.939 0.458 0.781 0.909 0.727 CA 1.542 N: 10 25.987 2.411 0.857 0.869 1.000 0.778 CB 1.414 O: 21 34.747 2.062 0.893 0.897 0.950 0.650 CB 1.499 22 residues pruned to eliminate duplicates P: 22 29.611 1.961 0.711 0.850 1.000 0.714 CB 1.427 22 residues pruned to eliminate duplicates Q: 14 23.221 1.967 0.913 0.838 1.000 0.846 CB 1.279 10 residues pruned to eliminate duplicates R: 12 10.184 2.092 0.268 0.706 0.909 0.636 CB 1.056 12 residues pruned to eliminate duplicates S: 10 12.277 1.896 0.321 0.907 1.000 0.889 CB 1.161 10 residues pruned to eliminate duplicates T: 23 28.475 1.992 0.571 0.871 1.000 0.864 CB 1.415 23 residues pruned to eliminate duplicates U: 20 24.706 2.079 0.757 0.721 0.947 0.526 CB 1.341 12 residues pruned to eliminate duplicates V: 11 6.501 1.883 0.395 0.342 0.800 0.800 CB 1.162 W: 6 14.622 2.268 0.464 0.824 1.000 0.800 CB 1.487 X: 17 29.060 2.131 0.814 0.859 0.875 0.750 N 1.581 17 residues pruned to eliminate duplicates Y: 15 20.792 1.967 0.650 0.876 1.000 0.643 CB 1.244 15 residues pruned to eliminate duplicates Z: 6 10.634 1.944 0.630 0.652 1.000 0.600 CB 1.304 Z: 22 30.722 2.013 0.656 0.866 0.952 0.762 N 1.546 23 residues pruned to eliminate duplicates Z: 8 2.970 1.475 0.129 0.352 0.714 0.571 CB 1.108 Z: 8 7.840 1.932 0.244 0.752 1.000 0.571 CB 0.985 Z: 8 11.793 1.878 0.437 0.898 1.000 1.000 CB 1.182 Z: 8 7.899 1.929 0.611 0.867 1.000 0.857 CB 0.703 Z: 9 11.644 1.911 0.397 0.731 0.875 0.625 N 1.432 Z: 9 10.430 2.021 0.460 0.459 1.000 0.625 CB 1.303 8 residues pruned to eliminate duplicates Z: 17 14.142 2.053 0.376 0.569 0.875 0.500 CB 1.337 17 residues pruned to eliminate duplicates Z: 9 8.660 1.612 0.546 0.779 1.000 0.625 CB 0.961 Z: 16 11.209 1.688 0.443 0.710 1.000 0.667 CB 0.982 Z: 6 6.817 2.029 0.436 0.478 1.000 0.600 CB 1.071 6 residues pruned to eliminate duplicates Z: 9 9.142 1.978 0.397 0.862 0.875 0.750 CB 0.981 7 residues pruned to eliminate duplicates Z: 11 9.257 1.826 0.108 0.835 0.900 0.800 CB 1.205 9 residues pruned to eliminate duplicates Z: 8 9.317 1.943 0.362 0.533 0.857 0.571 N 1.503 8 residues pruned to eliminate duplicates Z: 10 10.732 1.752 0.487 0.822 0.889 0.889 N 1.168 11 residues pruned to eliminate duplicates Z: 8 11.598 2.031 0.251 0.860 0.857 0.714 CB 1.480 8 residues pruned to eliminate duplicates Z: 25 21.494 2.162 0.797 0.559 0.958 0.542 CB 1.113 20 residues pruned to eliminate duplicates Z: 10 7.118 1.653 0.167 0.795 1.000 0.667 CB 0.950 10 residues pruned to eliminate duplicates Z: 9 11.309 1.886 0.273 0.785 1.000 0.625 CB 1.297 8 residues pruned to eliminate duplicates Z: 10 4.325 1.777 -0.015 0.821 1.000 0.889 CB 0.623 10 residues pruned to eliminate duplicates Z: 11 10.122 1.924 0.231 0.577 0.900 0.900 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 13.194 1.994 0.305 0.832 0.800 0.600 CB 1.505 11 residues pruned to eliminate duplicates Z: 17 13.755 2.067 0.518 0.482 0.812 0.562 CB 1.373 17 residues pruned to eliminate duplicates Z: 23 29.526 2.015 0.719 0.876 1.000 0.545 CB 1.320 20 residues pruned to eliminate duplicates Z: 16 13.723 1.879 0.242 0.872 1.000 0.800 CB 1.107 16 residues pruned to eliminate duplicates Z: 9 9.482 1.807 0.355 0.772 0.750 0.750 CB 1.435 9 residues pruned to eliminate duplicates Z: 10 5.369 1.593 0.341 0.526 0.889 0.556 CB 0.919 Z: 11 5.689 1.572 0.222 0.468 0.800 0.400 CB 1.210 Z: 8 4.446 1.601 0.032 0.377 1.000 0.571 N 1.160 Z: 11 11.250 1.807 0.371 0.850 0.800 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 14 4.020 1.627 0.132 0.338 0.692 0.462 CB 1.044 Z: 8 5.616 1.916 0.258 0.434 0.571 0.286 CA 1.650 Z: 20 35.026 2.135 0.821 0.899 0.947 0.579 N 1.560 22 residues pruned to eliminate duplicates Z: 6 6.413 1.721 0.340 0.787 1.000 0.600 CB 0.966 Z: 18 24.529 1.999 0.599 0.850 0.882 0.882 CB 1.563 18 residues pruned to eliminate duplicates Z: 8 13.420 2.008 0.471 0.626 1.000 0.714 CB 1.526 11 residues pruned to eliminate duplicates Z: 18 19.393 1.971 0.449 0.900 0.941 0.706 CB 1.250 18 residues pruned to eliminate duplicates Z: 13 14.934 1.865 0.296 0.839 0.833 0.667 CB 1.599 Z: 6 6.785 1.779 0.387 0.631 0.800 0.600 CB 1.359 Z: 16 12.185 1.986 0.476 0.590 0.800 0.400 CB 1.231 6 residues pruned to eliminate duplicates Z: 11 8.214 1.779 0.482 0.822 0.800 0.500 CB 0.931 Z: 8 3.506 1.869 0.159 0.240 0.714 0.286 CB 1.157 Z: 8 6.060 1.775 0.421 0.641 0.857 0.714 CB 0.928 8 residues pruned to eliminate duplicates Z: 6 3.992 1.295 1.113 0.825 1.000 0.600 N 0.492 Z: 10 7.218 1.550 0.441 0.427 0.889 0.333 CB 1.307 10 residues pruned to eliminate duplicates Z: 9 6.555 1.856 0.502 0.535 0.750 0.625 CB 1.071 9 residues pruned to eliminate duplicates Z: 6 3.141 1.156 0.588 0.700 0.800 0.600 N 0.797 Z: 9 8.011 1.778 0.491 0.822 0.875 0.625 CB 0.924 6 residues pruned to eliminate duplicates Z: 8 4.231 1.486 0.473 0.467 0.714 0.429 N 1.058 Z: 7 8.595 1.895 0.417 0.565 0.833 0.667 O 1.472 Z: 12 9.688 1.783 0.894 0.272 0.818 0.636 N 1.369 Z: 14 12.833 1.890 0.414 0.726 1.000 0.615 CB 1.087 16 residues pruned to eliminate duplicates Z: 6 5.262 1.775 -0.069 0.474 1.000 0.600 O 1.462 Z: 7 10.277 1.817 0.390 0.876 1.000 0.833 CB 1.207 7 residues pruned to eliminate duplicates Z: 23 22.483 2.130 0.943 0.560 0.909 0.591 CB 1.202 23 residues pruned to eliminate duplicates Z: 6 6.596 1.374 0.641 0.759 1.000 0.600 CB 1.039 Z: 12 10.131 1.942 0.631 0.443 0.818 0.636 CB 1.250 12 residues pruned to eliminate duplicates Z: 12 15.367 1.800 0.650 0.845 0.909 0.545 CB 1.276 11 residues pruned to eliminate duplicates Z: 11 4.900 1.621 -0.032 0.395 1.000 0.800 CB 1.104 5 residues pruned to eliminate duplicates Z: 11 14.806 1.997 0.285 0.844 0.900 0.900 CA 1.508 12 residues pruned to eliminate duplicates Z: 10 9.385 1.855 0.364 0.811 0.889 0.778 CB 1.061 10 residues pruned to eliminate duplicates Z: 9 4.695 1.863 0.261 0.353 0.875 0.625 CB 0.947 Z: 15 17.148 2.013 0.551 0.627 0.929 0.714 CB 1.402 15 residues pruned to eliminate duplicates Z: 16 15.179 1.810 0.397 0.740 1.000 0.800 CB 1.250 20 residues pruned to eliminate duplicates Z: 7 11.332 1.939 0.409 0.739 1.000 0.500 CB 1.367 9 residues pruned to eliminate duplicates Z: 8 2.642 1.701 0.687 0.407 0.857 0.429 CB 0.447 Z: 14 21.962 2.024 0.953 0.885 0.846 0.308 CB 1.315 14 residues pruned to eliminate duplicates Z: 6 4.421 1.614 0.511 0.482 0.800 0.400 CB 1.031 Z: 8 10.716 1.905 0.401 0.787 1.000 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 19 27.073 2.125 0.518 0.896 0.944 0.611 CB 1.502 19 residues pruned to eliminate duplicates Z: 14 5.752 1.538 0.313 0.424 0.769 0.462 CB 1.111 10 residues pruned to eliminate duplicates Z: 6 2.560 1.657 -0.096 0.470 0.600 0.400 CA 1.314 Z: 18 7.741 1.693 0.375 0.330 0.765 0.529 CB 1.270 Z: 11 7.389 1.665 0.017 0.459 1.000 0.500 O 1.438 7 residues pruned to eliminate duplicates Z: 7 2.796 1.883 0.053 0.437 0.500 0.333 CB 1.229 7 residues pruned to eliminate duplicates Z: 11 3.624 1.429 0.686 0.290 0.700 0.300 CB 0.861 Z: 6 4.079 2.024 0.164 0.478 0.600 0.600 CB 1.320 Z: 9 10.189 1.897 0.344 0.903 1.000 1.000 CB 1.006 9 residues pruned to eliminate duplicates Z: 9 18.482 2.001 0.648 0.898 1.000 0.750 CB 1.417 9 residues pruned to eliminate duplicates Z: 23 29.443 2.058 0.693 0.871 0.955 0.636 CB 1.376 22 residues pruned to eliminate duplicates 7 1.416 1.451 0.378 0.260 0.500 0.333 CB 0.760 ? Z: 6 2.060 1.660 0.256 0.436 0.800 0.600 CB 0.590 Z: 10 5.752 1.516 0.407 0.405 0.778 0.333 CB 1.277 Z: 12 10.352 1.750 0.354 0.878 1.000 0.909 CB 0.955 19 residues pruned to eliminate duplicates Z: 13 16.735 1.800 0.570 0.843 0.917 0.917 CB 1.389 12 residues pruned to eliminate duplicates Z: 8 3.648 1.496 0.408 0.416 0.714 0.571 CB 1.000 6 residues pruned to eliminate duplicates Z: 11 6.011 1.672 0.450 0.377 0.800 0.400 CB 1.118 11 residues pruned to eliminate duplicates Z: 18 19.691 2.103 0.612 0.673 0.941 0.471 CB 1.275 18 residues pruned to eliminate duplicates Z: 8 7.814 1.741 0.328 0.677 0.857 0.429 CB 1.266 Z: 9 6.114 1.715 0.542 0.861 1.000 0.875 CB 0.601 9 residues pruned to eliminate duplicates Z: 7 5.719 1.617 0.782 0.360 0.833 0.333 CB 1.131 Z: 11 7.996 1.670 0.873 0.815 1.000 0.700 CB 0.615 9 residues pruned to eliminate duplicates Z: 8 3.715 1.615 0.319 0.259 0.714 0.571 CB 1.216 Z: 6 10.371 1.783 0.829 0.579 1.000 0.600 CB 1.318 6 residues pruned to eliminate duplicates Z: 8 4.682 1.746 0.747 0.353 0.571 0.143 CB 1.191 4 residues pruned to eliminate duplicates Z: 12 10.630 1.826 0.446 0.733 0.727 0.364 CB 1.354 12 residues pruned to eliminate duplicates Z: 19 23.264 2.129 0.918 0.866 0.778 0.444 CB 1.264 19 residues pruned to eliminate duplicates Z: 6 4.289 1.361 0.505 0.831 0.800 0.800 CB 0.879 Z: 9 7.767 1.924 0.574 0.479 0.875 0.625 CB 1.059 Z: 23 23.341 1.917 0.656 0.851 0.909 0.591 CB 1.277 23 residues pruned to eliminate duplicates Z: 19 9.479 1.869 0.246 0.401 0.944 0.778 CB 1.128 16 residues pruned to eliminate duplicates Z: 9 16.563 1.909 0.448 0.805 1.000 0.750 CB 1.623 9 residues pruned to eliminate duplicates Z: 6 2.063 1.726 0.380 0.796 1.000 0.800 CB 0.299 Z: 9 8.713 1.787 0.393 0.743 0.875 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 10 5.375 1.529 0.424 0.346 0.889 0.333 N 1.094 Z: 6 4.587 1.600 0.233 0.594 0.800 0.600 CA 1.188 Z: 23 27.477 1.959 0.855 0.860 0.955 0.682 CB 1.243 23 residues pruned to eliminate duplicates Z: 6 4.371 1.415 0.071 0.820 1.000 0.800 CB 0.977 Z: 10 7.906 1.569 0.513 0.580 0.889 0.556 N 1.157 10 residues pruned to eliminate duplicates Z: 9 7.585 1.952 0.283 0.531 0.875 0.750 CB 1.188 4 residues pruned to eliminate duplicates Z: 9 4.650 1.763 0.248 0.875 1.000 0.750 CB 0.544 Z: 7 7.692 1.830 0.119 0.842 0.833 0.833 CB 1.371 7 residues pruned to eliminate duplicates Z: 8 2.168 1.431 0.289 0.265 0.714 0.571 CB 0.813 Z: 15 11.019 1.919 0.346 0.616 0.929 0.857 CB 1.100 13 residues pruned to eliminate duplicates Z: 9 4.040 1.662 0.194 0.405 0.625 0.375 N 1.273 Z: 8 10.306 1.937 0.294 0.715 0.857 0.571 CB 1.492 8 residues pruned to eliminate duplicates Z: 7 3.495 1.598 0.060 0.533 0.667 0.667 O 1.223 Z: 15 12.986 1.901 0.550 0.436 0.857 0.500 CB 1.469 12 residues pruned to eliminate duplicates Z: 7 4.590 2.176 0.126 0.750 1.000 0.667 CB 0.612 5 residues pruned to eliminate duplicates Z: 11 14.747 1.970 0.402 0.902 1.000 0.700 CB 1.204 10 residues pruned to eliminate duplicates Z: 15 17.605 1.803 0.491 0.810 0.929 0.714 N 1.440 12 residues pruned to eliminate duplicates Z: 6 4.252 1.335 0.193 0.815 1.000 1.000 N 0.908 Z: 7 3.115 1.665 0.547 0.320 0.500 0.333 CB 1.203 Z: 11 4.948 1.429 0.100 0.439 0.900 0.600 CB 1.179 Z: 9 18.268 1.933 0.731 0.830 1.000 0.875 CA 1.451 10 residues pruned to eliminate duplicates Z: 13 12.117 2.107 0.299 0.632 0.750 0.667 CB 1.505 13 residues pruned to eliminate duplicates Z: 7 7.888 1.750 0.383 0.823 1.000 1.000 CB 1.006 6 residues pruned to eliminate duplicates Z: 12 18.150 2.054 0.536 0.911 1.000 0.727 CB 1.229 12 residues pruned to eliminate duplicates Z: 8 5.081 1.802 0.513 0.435 1.000 0.429 CB 0.753 Z: 6 5.039 1.521 0.953 0.394 0.800 0.600 CB 1.061 Z: 16 22.248 2.060 0.541 0.895 0.933 0.800 CB 1.389 16 residues pruned to eliminate duplicates Z: 6 2.390 1.475 0.029 0.343 0.800 0.400 N 1.045 6 residues pruned to eliminate duplicates Z: 7 2.276 1.371 0.495 0.312 0.667 0.500 N 0.837 Z: 6 4.084 1.820 -0.009 0.607 0.600 0.400 N 1.525 6 residues pruned to eliminate duplicates Z: 6 3.047 1.509 0.392 0.429 0.600 0.600 CB 1.164 Z: 9 7.514 1.774 0.648 0.828 0.875 0.750 CB 0.782 7 residues pruned to eliminate duplicates Z: 8 6.279 1.687 0.392 0.443 1.000 0.571 N 1.073 6 residues pruned to eliminate duplicates Z: 6 2.879 1.610 0.201 0.297 0.800 0.600 N 1.044 Z: 6 4.676 1.660 0.093 0.617 0.800 0.800 N 1.290 6 0.552 1.411 0.407 0.380 0.800 0.800 CB 0.176 ? Z: 9 11.703 2.039 0.400 0.688 0.875 0.750 CB 1.394 9 residues pruned to eliminate duplicates Z: 20 9.379 1.745 0.478 0.389 0.842 0.421 CB 1.115 18 residues pruned to eliminate duplicates Z: 8 10.769 1.823 0.199 0.906 1.000 1.000 CB 1.324 8 residues pruned to eliminate duplicates Z: 10 9.570 1.690 0.262 0.757 0.889 0.667 CB 1.338 10 residues pruned to eliminate duplicates Z: 6 3.277 1.597 0.362 0.355 0.600 0.600 CA 1.313 6 residues pruned to eliminate duplicates Z: 7 5.090 1.744 0.932 0.645 1.000 0.500 CB 0.538 7 residues pruned to eliminate duplicates Z: 13 6.763 1.798 0.568 0.313 0.667 0.167 CB 1.278 13 residues pruned to eliminate duplicates Z: 9 4.503 1.704 0.852 0.415 0.750 0.625 N 0.735 9 residues pruned to eliminate duplicates Z: 7 3.506 1.515 0.369 0.339 0.667 0.500 C 1.234 Z: 14 27.917 2.274 0.926 0.772 0.846 0.538 CB 1.642 14 residues pruned to eliminate duplicates 6 1.066 1.384 1.154 0.163 0.600 0.400 CB 0.402 ? Z: 8 6.152 1.945 0.495 0.463 0.857 0.571 CB 0.969 8 residues pruned to eliminate duplicates Z: 9 3.886 1.480 0.166 0.469 0.875 0.750 CB 0.939 8 residues pruned to eliminate duplicates Z: 6 7.230 1.745 0.074 0.791 1.000 0.800 CB 1.336 6 residues pruned to eliminate duplicates Z: 10 6.110 1.415 0.299 0.721 0.778 0.778 CB 1.166 9 residues pruned to eliminate duplicates Z: 33 17.212 1.977 0.677 0.421 0.844 0.375 CB 1.181 33 residues pruned to eliminate duplicates Z: 11 4.026 1.605 0.471 0.469 0.800 0.500 CB 0.696 11 residues pruned to eliminate duplicates Z: 10 10.606 1.909 0.544 0.494 0.889 0.556 CB 1.357 10 residues pruned to eliminate duplicates Z: 6 4.820 1.763 0.112 0.474 0.800 0.600 O 1.412 6 residues pruned to eliminate duplicates Z: 10 5.048 1.537 0.378 0.255 0.889 0.333 CB 1.183 Z: 6 2.075 1.095 0.915 0.603 0.800 0.400 CB 0.502 Z: 6 3.213 1.847 -0.130 0.458 0.800 0.400 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 4.122 1.434 0.381 0.592 1.000 0.600 N 0.853 Z: 6 4.223 1.310 0.716 0.628 0.800 0.600 N 0.931 Z: 7 9.670 1.979 0.367 0.483 1.000 0.667 CB 1.484 7 1.768 1.555 0.237 0.832 0.833 0.667 CB 0.338 ? Z: 14 16.746 1.804 0.634 0.803 0.846 0.615 CB 1.428 14 residues pruned to eliminate duplicates Z: 6 4.785 1.557 0.091 0.564 1.000 0.800 N 1.184 Z: 6 3.440 1.258 0.629 0.612 0.800 0.400 N 0.844 6 residues pruned to eliminate duplicates Z: 16 13.383 1.988 0.525 0.577 0.800 0.600 CB 1.323 18 residues pruned to eliminate duplicates 8 1.702 1.559 0.312 0.294 0.571 0.429 CB 0.693 ? Z: 9 5.177 1.629 0.220 0.419 1.000 0.750 CB 1.002 Z: 7 3.504 1.803 0.385 0.300 0.500 0.333 CB 1.433 7 residues pruned to eliminate duplicates Z: 7 3.374 1.497 0.127 0.401 0.833 0.833 CB 1.087 Z: 7 12.160 1.924 0.497 0.869 1.000 0.833 CB 1.258 7 residues pruned to eliminate duplicates Z: 12 10.156 2.008 0.704 0.276 0.909 0.636 CB 1.268 17 residues pruned to eliminate duplicates Z: 11 4.780 1.659 0.424 0.520 0.800 0.600 CB 0.784 9 residues pruned to eliminate duplicates Z: 9 4.929 1.714 0.360 0.300 0.750 0.625 O 1.246 9 residues pruned to eliminate duplicates Z: 10 3.382 1.662 0.170 0.267 0.667 0.333 CB 1.135 6 residues pruned to eliminate duplicates Z: 13 3.473 1.437 0.300 0.288 0.583 0.417 C 1.168 Z: 6 2.697 1.435 0.533 0.297 0.600 0.400 CA 1.146 Z: 8 3.741 1.555 0.218 0.369 0.714 0.286 CB 1.203 Z: 8 6.072 1.687 0.053 0.694 0.857 0.714 N 1.263 8 residues pruned to eliminate duplicates 7 1.598 1.212 0.272 0.246 0.667 0.500 CB 0.851 ? Z: 6 6.542 1.929 0.242 0.632 1.000 0.400 CB 1.079 6 residues pruned to eliminate duplicates Z: 6 5.097 1.481 0.317 0.692 0.800 0.800 CA 1.225 Z: 10 3.539 1.585 0.286 0.293 0.667 0.444 CB 1.096 Z: 7 5.098 1.585 0.247 0.683 0.833 0.667 O 1.069 6 residues pruned to eliminate duplicates 8 1.393 1.203 0.584 0.211 0.571 0.429 N 0.680 ? Z: 7 2.753 1.720 -0.252 0.363 0.833 0.333 N 1.216 Z: 11 9.357 1.785 0.457 0.872 1.000 0.900 CB 0.830 Z: 9 10.689 1.807 0.660 0.532 0.875 0.750 N 1.395 9 residues pruned to eliminate duplicates Z: 11 22.385 2.195 0.882 0.874 1.000 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 11 7.163 1.851 0.248 0.496 0.800 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 7 4.101 1.807 -0.069 0.502 1.000 0.667 CB 0.993 Z: 10 6.305 1.498 0.232 0.644 0.889 0.556 C 1.119 Z: 7 3.390 1.620 -0.074 0.619 1.000 0.833 CB 0.825 Z: 8 2.638 1.314 0.743 0.216 0.571 0.429 CA 1.064 7 1.598 1.411 0.355 0.324 0.667 0.500 N 0.621 ? Using tripeptides from previous cycle as seeds 7 1.560 1.434 0.136 0.166 0.500 0.167 CA 1.174 ? Z: 10 5.597 1.650 0.091 0.474 0.889 0.556 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 2.465 1.530 0.282 0.288 0.800 0.400 CA 0.892 4 residues pruned to eliminate duplicates 7 1.979 1.421 -0.247 0.542 0.667 0.167 CB 1.088 ? Z: 6 4.312 1.755 0.193 0.603 0.600 0.400 CB 1.392 Z: 7 5.371 1.733 0.454 0.555 0.667 0.500 N 1.237 6 residues pruned to eliminate duplicates Z: 7 3.658 1.660 0.127 0.448 0.833 0.667 CB 1.010 7 residues pruned to eliminate duplicates Z: 22 11.311 1.689 0.382 0.577 0.905 0.571 CB 1.085 19 residues pruned to eliminate duplicates Z: 6 3.276 1.330 0.615 0.314 0.800 0.400 N 1.048 6 residues pruned to eliminate duplicates Z: 13 14.986 1.889 0.604 0.790 1.000 0.833 CB 1.107 21 residues pruned to eliminate duplicates Z: 7 3.264 1.517 0.615 0.296 0.833 0.333 CB 0.820 7 residues pruned to eliminate duplicates Z: 12 11.345 1.876 0.424 0.536 0.818 0.364 CB 1.511 11 residues pruned to eliminate duplicates Z: 11 10.247 1.759 0.647 0.656 0.800 0.700 CB 1.210 10 residues pruned to eliminate duplicates Z: 11 16.306 1.758 0.674 0.711 1.000 0.700 CA 1.447 11 residues pruned to eliminate duplicates Z: 11 12.425 1.781 0.536 0.596 0.900 0.500 CB 1.455 11 residues pruned to eliminate duplicates Z: 12 20.323 1.874 0.844 0.741 1.000 0.727 CB 1.429 12 residues pruned to eliminate duplicates Z: 10 15.648 1.915 0.871 0.728 0.889 0.444 CB 1.334 10 residues pruned to eliminate duplicates Z: 7 8.324 2.113 0.668 0.412 0.667 0.500 CB 1.586 7 residues pruned to eliminate duplicates Z: 13 17.554 1.904 0.634 0.745 0.917 0.833 N 1.427 13 residues pruned to eliminate duplicates Z: 13 15.248 1.890 0.604 0.650 0.917 0.583 CB 1.377 13 residues pruned to eliminate duplicates Z: 14 12.103 1.847 0.436 0.622 0.846 0.692 CB 1.334 14 residues pruned to eliminate duplicates Z: 11 5.587 1.619 0.555 0.410 0.800 0.400 CB 0.964 11 residues pruned to eliminate duplicates Z: 20 15.750 1.719 0.813 0.494 0.842 0.579 CB 1.385 20 residues pruned to eliminate duplicates Z: 7 4.302 1.765 0.219 0.357 0.667 0.500 O 1.429 7 residues pruned to eliminate duplicates Z: 6 8.382 1.761 0.444 0.605 1.000 0.400 N 1.335 6 residues pruned to eliminate duplicates Z: 6 5.607 1.682 0.502 0.683 1.000 0.600 CB 0.839 Z: 6 8.173 1.720 0.508 0.782 1.000 0.400 CB 1.100 5 residues pruned to eliminate duplicates Z: 7 5.608 1.750 0.332 0.650 1.000 0.500 CB 0.854 6 residues pruned to eliminate duplicates Z: 7 4.933 1.766 0.250 0.575 0.833 0.500 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 2.925 1.612 0.656 0.679 0.800 0.600 CB 0.520 4 residues pruned to eliminate duplicates Z: 6 6.120 1.646 0.356 0.599 1.000 0.400 CB 1.116 5 residues pruned to eliminate duplicates Z: 11 8.942 1.700 0.428 0.744 0.800 0.600 CB 1.171 11 residues pruned to eliminate duplicates Z: 11 8.632 1.875 0.357 0.753 0.800 0.500 CB 1.070 11 residues pruned to eliminate duplicates Z: 12 10.284 1.834 0.384 0.733 0.909 0.455 CB 1.090 12 residues pruned to eliminate duplicates Z: 9 11.733 1.772 0.487 0.771 1.000 0.250 N 1.238 9 residues pruned to eliminate duplicates Z: 11 5.681 1.742 0.626 0.362 0.800 0.500 CB 0.920 11 residues pruned to eliminate duplicates Z: 10 9.604 1.600 0.642 0.628 0.889 0.444 CB 1.216 10 residues pruned to eliminate duplicates Z: 13 7.157 1.656 0.793 0.396 0.833 0.333 CB 0.932 13 residues pruned to eliminate duplicates Z: 9 10.170 1.819 0.560 0.629 0.875 0.625 CB 1.284 9 residues pruned to eliminate duplicates Z: 10 11.375 1.682 0.718 0.557 1.000 0.556 CB 1.242 10 residues pruned to eliminate duplicates Z: 10 12.000 1.788 0.580 0.688 1.000 0.556 CB 1.193 9 residues pruned to eliminate duplicates Z: 6 3.719 1.577 0.329 0.287 1.000 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 14 8.738 1.844 0.218 0.365 0.923 0.462 CB 1.352 18 residues pruned to eliminate duplicates Z: 6 4.528 1.396 0.732 0.630 1.000 0.800 CB 0.741 5 residues pruned to eliminate duplicates Z: 14 19.804 1.834 0.606 0.764 1.000 0.615 CB 1.476 15 residues pruned to eliminate duplicates Z: 12 14.646 1.936 0.567 0.716 0.909 0.636 CB 1.316 12 residues pruned to eliminate duplicates Z: 8 7.143 1.878 0.568 0.611 0.857 0.571 CB 0.963 8 residues pruned to eliminate duplicates Z: 22 17.505 2.024 0.493 0.690 0.810 0.714 CB 1.311 24 residues pruned to eliminate duplicates Z: 6 9.938 2.150 0.567 0.453 0.800 0.600 CB 1.731 6 residues pruned to eliminate duplicates Z: 21 13.427 1.939 0.456 0.543 0.750 0.500 CB 1.360 21 residues pruned to eliminate duplicates Z: 9 9.821 2.031 0.637 0.546 0.625 0.375 CB 1.598 9 residues pruned to eliminate duplicates Z: 22 12.771 1.900 0.606 0.471 0.714 0.524 CB 1.317 22 residues pruned to eliminate duplicates Z: 16 12.637 1.994 0.395 0.522 0.800 0.600 CB 1.435 16 residues pruned to eliminate duplicates Z: 15 16.998 2.027 0.488 0.612 0.929 0.500 CB 1.459 15 residues pruned to eliminate duplicates Z: 14 9.450 1.915 0.452 0.459 0.692 0.385 N 1.420 14 residues pruned to eliminate duplicates Z: 11 8.480 1.982 0.219 0.452 0.800 0.300 N 1.457 11 residues pruned to eliminate duplicates Z: 14 7.440 1.748 0.328 0.411 0.846 0.308 N 1.153 14 residues pruned to eliminate duplicates Z: 18 8.979 1.867 0.465 0.392 0.706 0.471 N 1.266 6 residues pruned to eliminate duplicates Z: 14 16.299 1.853 0.532 0.753 0.846 0.538 CB 1.503 14 residues pruned to eliminate duplicates Z: 7 2.111 1.773 0.317 0.083 0.500 0.333 N 1.265 7 residues pruned to eliminate duplicates Z: 9 2.289 1.742 0.634 0.082 0.625 0.500 N 0.782 9 residues pruned to eliminate duplicates Z: 7 2.915 1.814 0.231 0.359 0.500 0.500 N 1.241 7 residues pruned to eliminate duplicates Z: 15 15.605 1.843 0.759 0.661 0.786 0.571 CB 1.410 15 residues pruned to eliminate duplicates Z: 13 20.681 1.923 0.717 0.831 0.917 0.750 CB 1.482 13 residues pruned to eliminate duplicates Z: 15 17.258 1.882 0.647 0.602 0.857 0.500 CB 1.575 15 residues pruned to eliminate duplicates Z: 27 16.461 1.818 0.593 0.481 0.846 0.423 CB 1.342 27 residues pruned to eliminate duplicates Z: 18 16.638 1.582 0.709 0.822 0.941 0.588 N 1.200 23 residues pruned to eliminate duplicates Z: 16 14.151 1.631 0.474 0.805 1.000 0.800 CB 1.164 16 residues pruned to eliminate duplicates Z: 11 11.921 1.929 0.580 0.678 0.800 0.600 CB 1.312 11 residues pruned to eliminate duplicates Z: 11 9.032 1.924 0.402 0.630 0.900 0.600 CB 1.042 11 residues pruned to eliminate duplicates Z: 11 17.954 1.931 0.812 0.789 1.000 0.700 CB 1.259 15 residues pruned to eliminate duplicates Z: 11 17.994 1.875 0.721 0.813 0.900 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 14 11.436 1.760 0.620 0.633 0.692 0.462 CB 1.417 14 residues pruned to eliminate duplicates Z: 11 18.952 1.849 0.725 0.857 0.900 0.600 CB 1.539 11 residues pruned to eliminate duplicates Z: 15 13.741 1.669 0.518 0.752 0.929 0.500 CB 1.247 15 residues pruned to eliminate duplicates Z: 16 13.369 1.605 0.645 0.761 0.933 0.600 CB 1.111 16 residues pruned to eliminate duplicates Z: 12 7.354 1.544 0.636 0.545 0.727 0.182 CB 1.155 12 residues pruned to eliminate duplicates Z: 6 7.776 1.768 0.337 0.636 1.000 0.800 CB 1.296 Z: 6 4.711 1.617 0.301 0.507 0.800 0.200 N 1.243 6 residues pruned to eliminate duplicates Z: 10 10.403 1.800 0.356 0.480 1.000 0.444 N 1.449 5 residues pruned to eliminate duplicates Z: 9 7.082 1.676 0.568 0.424 0.750 0.375 N 1.375 9 residues pruned to eliminate duplicates Z: 11 6.816 1.714 0.252 0.431 0.900 0.600 N 1.198 11 residues pruned to eliminate duplicates Z: 12 7.120 1.695 0.008 0.508 1.000 0.636 N 1.247 12 residues pruned to eliminate duplicates Z: 10 6.813 1.737 0.186 0.538 1.000 0.222 N 1.061 9 residues pruned to eliminate duplicates Z: 6 3.904 1.423 0.333 0.699 0.800 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 6 2.130 1.593 0.396 0.559 0.400 0.400 CB 1.011 5 residues pruned to eliminate duplicates Z: 10 6.904 1.449 0.773 0.736 0.778 0.333 CB 0.932 7 residues pruned to eliminate duplicates Z: 8 7.917 1.484 0.397 0.893 1.000 0.857 N 1.036 9 residues pruned to eliminate duplicates Z: 11 7.052 1.472 0.570 0.808 0.900 0.500 CB 0.820 10 residues pruned to eliminate duplicates Z: 11 13.355 1.936 0.455 0.829 1.000 0.800 CB 1.128 11 residues pruned to eliminate duplicates Z: 12 4.351 1.824 0.279 0.467 0.818 0.091 CB 0.711 11 residues pruned to eliminate duplicates Z: 11 12.829 1.933 0.367 0.811 1.000 0.800 CB 1.171 12 residues pruned to eliminate duplicates Z: 11 15.154 1.964 0.541 0.845 1.000 0.900 CB 1.178 11 residues pruned to eliminate duplicates Z: 10 11.619 1.968 0.564 0.841 0.889 0.889 CB 1.056 10 residues pruned to eliminate duplicates Z: 15 13.266 1.891 0.482 0.647 1.000 0.500 CB 1.103 15 residues pruned to eliminate duplicates Z: 17 13.120 1.781 0.759 0.583 0.938 0.562 CB 1.031 13 residues pruned to eliminate duplicates Z: 10 11.838 1.950 0.475 0.830 0.889 0.889 CB 1.161 10 residues pruned to eliminate duplicates Z: 17 9.725 1.862 0.575 0.570 0.750 0.500 CB 1.034 17 residues pruned to eliminate duplicates Z: 14 15.372 1.945 0.576 0.682 1.000 0.615 CB 1.177 14 residues pruned to eliminate duplicates Z: 15 12.536 1.921 0.544 0.610 0.929 0.714 CB 1.096 15 residues pruned to eliminate duplicates Z: 13 15.592 2.008 0.696 0.632 1.000 0.583 CB 1.167 13 residues pruned to eliminate duplicates Z: 18 10.078 1.904 0.441 0.566 0.882 0.529 CB 0.946 18 residues pruned to eliminate duplicates Z: 21 7.121 1.794 0.436 0.407 0.750 0.400 CB 0.909 21 residues pruned to eliminate duplicates Z: 19 12.298 1.880 0.491 0.544 0.889 0.611 CB 1.114 18 residues pruned to eliminate duplicates Z: 7 3.957 1.621 0.358 0.433 0.833 0.667 CA 0.943 7 residues pruned to eliminate duplicates Z: 7 9.586 1.959 0.337 0.602 0.833 0.667 CB 1.626 7 residues pruned to eliminate duplicates Z: 10 8.203 1.990 0.365 0.395 0.778 0.556 N 1.446 10 residues pruned to eliminate duplicates Z: 7 7.497 2.016 0.306 0.588 0.833 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 19 12.373 1.971 0.354 0.443 0.889 0.500 CB 1.303 19 residues pruned to eliminate duplicates Z: 9 8.982 1.767 0.577 0.559 0.875 0.625 N 1.229 9 residues pruned to eliminate duplicates Z: 13 11.156 1.867 0.894 0.365 0.750 0.167 CB 1.403 14 residues pruned to eliminate duplicates Z: 17 27.875 2.119 0.475 0.887 1.000 0.812 CB 1.608 17 residues pruned to eliminate duplicates Z: 15 20.780 1.983 0.824 0.624 0.929 0.643 CB 1.471 15 residues pruned to eliminate duplicates Z: 20 25.023 2.150 0.537 0.840 0.842 0.684 CB 1.540 20 residues pruned to eliminate duplicates Z: 16 30.333 2.180 0.867 0.882 0.867 0.533 N 1.607 16 residues pruned to eliminate duplicates Z: 21 26.351 2.068 0.821 0.833 0.850 0.600 CB 1.381 21 residues pruned to eliminate duplicates Z: 27 24.623 1.999 0.680 0.672 0.885 0.385 CB 1.387 27 residues pruned to eliminate duplicates Z: 19 27.847 2.009 0.899 0.848 0.944 0.500 CB 1.351 19 residues pruned to eliminate duplicates Z: 23 27.506 2.030 0.958 0.725 0.864 0.364 CB 1.395 23 residues pruned to eliminate duplicates Z: 19 31.146 2.180 0.842 0.913 0.833 0.500 CB 1.553 19 residues pruned to eliminate duplicates Z: 26 28.180 2.059 0.887 0.693 0.800 0.280 CB 1.520 26 residues pruned to eliminate duplicates Z: 19 34.683 2.189 0.909 0.868 0.944 0.833 CB 1.514 19 residues pruned to eliminate duplicates Z: 21 33.287 2.149 0.847 0.838 0.850 0.550 CB 1.649 21 residues pruned to eliminate duplicates Z: 20 33.501 2.154 0.857 0.860 0.947 0.579 CB 1.491 20 residues pruned to eliminate duplicates Z: 21 30.603 2.188 0.697 0.840 0.850 0.650 CB 1.617 21 residues pruned to eliminate duplicates Z: 14 26.609 2.214 0.852 0.876 0.923 0.769 CB 1.417 14 residues pruned to eliminate duplicates Z: 16 30.414 2.193 0.881 0.885 1.000 0.667 CB 1.375 16 residues pruned to eliminate duplicates Z: 18 6.959 1.558 0.252 0.459 0.882 0.471 CB 1.023 7 residues pruned to eliminate duplicates Z: 8 3.809 1.469 0.209 0.488 0.714 0.571 N 1.149 8 residues pruned to eliminate duplicates Z: 14 8.289 1.484 0.652 0.477 0.769 0.385 CB 1.248 26 residues pruned to eliminate duplicates Z: 11 6.427 1.492 0.471 0.486 0.700 0.300 CB 1.342 18 residues pruned to eliminate duplicates Z: 8 5.345 1.574 0.607 0.309 0.714 0.429 C 1.381 8 residues pruned to eliminate duplicates Z: 12 5.716 1.493 0.768 0.314 0.727 0.545 N 1.104 12 residues pruned to eliminate duplicates Z: 11 5.606 1.526 0.112 0.361 1.000 0.400 N 1.213 11 residues pruned to eliminate duplicates Z: 8 5.012 1.501 0.271 0.316 1.000 0.714 CB 1.217 8 residues pruned to eliminate duplicates Z: 6 6.800 1.512 0.618 0.438 1.000 0.600 CA 1.325 6 residues pruned to eliminate duplicates Z: 11 5.910 1.444 0.488 0.350 0.900 0.600 CB 1.138 11 residues pruned to eliminate duplicates Z: 15 17.148 2.001 0.790 0.467 1.000 0.429 CB 1.324 16 residues pruned to eliminate duplicates Z: 14 16.216 2.116 0.572 0.424 0.846 0.538 CB 1.730 14 residues pruned to eliminate duplicates Z: 11 13.431 2.141 0.543 0.452 0.900 0.600 CB 1.500 11 residues pruned to eliminate duplicates Z: 16 12.889 1.887 0.497 0.443 0.867 0.600 CB 1.442 16 residues pruned to eliminate duplicates Z: 10 17.595 2.289 0.526 0.437 1.000 0.556 CB 1.792 10 residues pruned to eliminate duplicates Z: 11 11.383 2.059 0.461 0.422 0.900 0.500 CB 1.442 11 residues pruned to eliminate duplicates Z: 10 16.085 2.343 0.580 0.428 0.889 0.667 CB 1.756 10 residues pruned to eliminate duplicates Z: 11 18.932 2.180 0.713 0.483 0.900 0.500 CB 1.813 11 residues pruned to eliminate duplicates Z: 12 15.572 2.109 0.731 0.425 0.818 0.455 CB 1.699 12 residues pruned to eliminate duplicates Z: 11 11.851 2.112 0.528 0.404 0.800 0.700 CB 1.606 17 residues pruned to eliminate duplicates Z: 16 10.274 1.742 0.318 0.483 0.933 0.467 CB 1.259 11 residues pruned to eliminate duplicates Z: 9 8.742 1.818 0.146 0.802 1.000 0.750 CB 1.139 9 residues pruned to eliminate duplicates Z: 14 10.682 1.842 0.186 0.531 0.923 0.538 CB 1.426 15 residues pruned to eliminate duplicates Z: 7 10.902 1.805 0.346 0.797 1.000 0.833 CB 1.412 7 residues pruned to eliminate duplicates Z: 8 4.083 1.934 -0.031 0.653 0.714 0.286 CB 0.999 8 residues pruned to eliminate duplicates Z: 11 9.452 1.989 0.225 0.627 0.800 0.300 CB 1.361 11 residues pruned to eliminate duplicates Z: 11 9.672 1.959 0.310 0.468 0.800 0.400 CB 1.539 11 residues pruned to eliminate duplicates Z: 12 12.426 1.995 0.440 0.648 0.818 0.636 CB 1.388 14 residues pruned to eliminate duplicates Z: 11 8.627 1.830 0.507 0.522 0.800 0.700 CB 1.210 11 residues pruned to eliminate duplicates Z: 15 9.573 1.818 0.368 0.515 0.786 0.357 CB 1.290 15 residues pruned to eliminate duplicates Z: 16 12.934 1.817 0.772 0.583 0.800 0.533 CB 1.197 16 residues pruned to eliminate duplicates Z: 14 11.474 1.989 0.361 0.656 0.769 0.538 N 1.321 14 residues pruned to eliminate duplicates Z: 10 13.971 1.988 0.464 0.578 1.000 0.778 CB 1.484 10 residues pruned to eliminate duplicates Z: 12 8.942 1.795 0.391 0.755 0.909 0.636 CB 0.946 12 residues pruned to eliminate duplicates Z: 16 10.190 1.876 0.308 0.592 0.867 0.667 CB 1.132 16 residues pruned to eliminate duplicates Z: 14 13.158 2.016 0.745 0.537 0.769 0.154 CB 1.301 14 residues pruned to eliminate duplicates Z: 18 22.599 1.996 0.923 0.717 0.882 0.588 CB 1.329 18 residues pruned to eliminate duplicates Z: 17 24.390 2.018 0.910 0.776 0.938 0.750 N 1.323 17 residues pruned to eliminate duplicates Z: 21 33.770 2.022 0.721 0.910 1.000 0.600 CB 1.538 21 residues pruned to eliminate duplicates Z: 20 17.424 1.952 0.831 0.620 0.737 0.474 CB 1.355 20 residues pruned to eliminate duplicates Z: 16 18.449 2.018 0.877 0.664 0.800 0.600 CB 1.351 16 residues pruned to eliminate duplicates Z: 11 8.889 1.908 0.202 0.629 0.800 0.400 CB 1.357 11 residues pruned to eliminate duplicates Z: 12 10.875 2.013 0.060 0.567 0.909 0.545 CB 1.586 12 residues pruned to eliminate duplicates Z: 11 9.463 1.945 0.136 0.682 0.800 0.400 CB 1.431 11 residues pruned to eliminate duplicates Z: 15 14.474 1.938 0.360 0.720 0.857 0.714 N 1.403 15 residues pruned to eliminate duplicates Z: 21 18.372 2.003 0.430 0.716 0.850 0.550 CB 1.388 21 residues pruned to eliminate duplicates Z: 14 11.211 1.892 0.387 0.569 0.769 0.308 CB 1.442 14 residues pruned to eliminate duplicates Z: 16 10.959 1.759 0.697 0.495 0.800 0.267 CB 1.191 16 residues pruned to eliminate duplicates Z: 21 14.869 1.923 0.566 0.581 0.850 0.400 CB 1.201 21 residues pruned to eliminate duplicates Z: 11 10.208 1.793 0.838 0.455 0.800 0.300 CB 1.282 11 residues pruned to eliminate duplicates Z: 12 15.008 2.178 0.301 0.823 0.909 0.727 CB 1.329 12 residues pruned to eliminate duplicates Z: 22 17.330 2.186 0.211 0.562 0.905 0.571 CB 1.488 22 residues pruned to eliminate duplicates Z: 7 6.514 1.923 0.744 0.689 0.667 0.500 CB 1.001 7 residues pruned to eliminate duplicates Z: 8 8.448 2.155 0.155 0.563 0.857 0.714 CB 1.408 7 residues pruned to eliminate duplicates Z: 10 13.099 2.123 0.500 0.811 0.889 0.778 CB 1.176 10 residues pruned to eliminate duplicates Z: 17 14.507 2.020 0.399 0.568 0.875 0.688 CB 1.373 17 residues pruned to eliminate duplicates Z: 21 18.123 2.145 0.362 0.601 0.950 0.650 CB 1.326 21 residues pruned to eliminate duplicates Z: 20 15.757 2.004 0.416 0.570 0.842 0.632 CB 1.415 20 residues pruned to eliminate duplicates Z: 15 9.325 2.002 0.155 0.568 0.857 0.571 N 1.178 15 residues pruned to eliminate duplicates Z: 18 11.981 2.137 0.156 0.531 0.765 0.529 CB 1.491 18 residues pruned to eliminate duplicates Z: 19 23.090 2.246 0.411 0.702 0.944 0.778 CB 1.512 19 residues pruned to eliminate duplicates Z: 18 19.310 2.071 0.409 0.593 1.000 0.529 CB 1.469 18 residues pruned to eliminate duplicates Z: 7 4.162 1.784 0.449 0.367 0.667 0.333 CB 1.138 Z: 23 21.583 2.026 0.658 0.648 0.864 0.636 CB 1.381 28 residues pruned to eliminate duplicates Z: 6 3.171 1.474 1.018 0.299 0.600 0.400 CA 0.994 6 residues pruned to eliminate duplicates Z: 17 18.720 2.110 0.570 0.593 0.938 0.688 CB 1.378 17 residues pruned to eliminate duplicates Z: 14 7.525 1.731 0.671 0.267 0.846 0.385 CB 1.112 14 residues pruned to eliminate duplicates Z: 13 7.150 2.007 0.352 0.239 0.750 0.333 CB 1.373 13 residues pruned to eliminate duplicates Z: 17 6.231 1.951 0.443 0.253 0.688 0.375 CB 1.069 23 residues pruned to eliminate duplicates Z: 22 9.160 2.063 0.359 0.389 0.762 0.429 CB 1.053 22 residues pruned to eliminate duplicates Z: 21 11.708 2.070 0.509 0.329 0.750 0.400 CB 1.347 21 residues pruned to eliminate duplicates Z: 12 3.462 1.692 0.180 0.148 0.636 0.364 CB 1.267 Z: 12 14.227 1.752 0.630 0.830 1.000 0.636 CB 1.129 11 residues pruned to eliminate duplicates Z: 10 8.281 1.712 0.520 0.802 1.000 0.667 CB 0.815 10 residues pruned to eliminate duplicates Z: 7 6.802 1.877 0.532 0.613 0.833 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 8 6.363 1.829 0.375 0.688 0.857 0.571 CB 0.940 8 residues pruned to eliminate duplicates Z: 10 6.405 1.756 0.494 0.564 0.889 0.333 CB 0.861 10 residues pruned to eliminate duplicates Z: 14 6.973 1.860 0.307 0.510 0.769 0.308 CB 1.024 14 residues pruned to eliminate duplicates Z: 9 8.094 1.835 0.629 0.702 0.750 0.375 CB 1.062 9 residues pruned to eliminate duplicates Z: 14 7.029 1.888 0.107 0.577 0.846 0.231 CB 1.023 14 residues pruned to eliminate duplicates Z: 16 7.960 1.808 0.435 0.578 0.733 0.400 CB 1.003 18 residues pruned to eliminate duplicates Z: 11 8.318 1.719 0.409 0.683 0.800 0.600 CB 1.147 11 residues pruned to eliminate duplicates Z: 16 8.070 1.800 0.429 0.510 0.733 0.200 CB 1.094 16 residues pruned to eliminate duplicates Z: 11 10.304 1.765 0.543 0.528 1.000 0.500 CB 1.164 11 residues pruned to eliminate duplicates Z: 12 8.699 1.812 0.377 0.493 0.818 0.364 CB 1.294 12 residues pruned to eliminate duplicates Z: 9 9.581 1.758 0.531 0.793 1.000 0.750 CB 0.973 9 residues pruned to eliminate duplicates Z: 13 6.077 1.733 0.649 0.473 0.667 0.333 CB 0.946 13 residues pruned to eliminate duplicates Z: 13 8.257 1.773 0.700 0.477 0.667 0.500 CB 1.214 13 residues pruned to eliminate duplicates Z: 17 18.279 2.228 0.843 0.571 0.875 0.625 CB 1.187 17 residues pruned to eliminate duplicates Z: 17 21.390 2.269 0.941 0.587 0.938 0.562 CB 1.191 17 residues pruned to eliminate duplicates Z: 15 16.853 2.240 0.832 0.546 0.786 0.571 CB 1.336 15 residues pruned to eliminate duplicates Z: 23 24.980 2.189 0.759 0.554 0.955 0.545 CB 1.375 27 residues pruned to eliminate duplicates Z: 9 23.717 2.467 0.674 0.867 1.000 0.875 CB 1.486 9 residues pruned to eliminate duplicates Z: 17 17.806 2.252 0.769 0.573 0.938 0.438 CB 1.111 17 residues pruned to eliminate duplicates Z: 24 19.301 2.154 0.694 0.583 0.870 0.478 CB 1.171 24 residues pruned to eliminate duplicates Z: 14 21.387 2.288 0.756 0.609 0.923 0.615 CB 1.442 14 residues pruned to eliminate duplicates Z: 17 12.950 2.208 0.664 0.450 0.812 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 21 18.994 2.156 0.915 0.533 0.900 0.450 CB 1.107 21 residues pruned to eliminate duplicates Z: 13 21.872 2.354 0.919 0.649 1.000 0.667 CB 1.216 13 residues pruned to eliminate duplicates Z: 8 2.866 1.464 0.030 0.451 0.857 0.143 N 0.881 8 residues pruned to eliminate duplicates Z: 24 17.411 2.079 0.795 0.518 0.913 0.348 CB 1.047 24 residues pruned to eliminate duplicates Z: 24 22.066 2.178 0.780 0.560 0.913 0.478 CB 1.226 24 residues pruned to eliminate duplicates Z: 26 18.950 2.166 0.614 0.514 0.880 0.440 CB 1.215 26 residues pruned to eliminate duplicates Z: 25 16.662 2.159 0.602 0.520 0.792 0.542 CB 1.217 25 residues pruned to eliminate duplicates Z: 24 18.509 2.146 0.685 0.513 0.957 0.522 CB 1.101 24 residues pruned to eliminate duplicates Z: 10 6.154 2.002 0.305 0.325 0.778 0.222 CB 1.223 10 residues pruned to eliminate duplicates Z: 12 10.629 2.032 0.346 0.470 1.000 0.545 CB 1.209 11 residues pruned to eliminate duplicates Z: 7 3.345 1.427 0.614 0.490 0.833 0.333 N 0.719 Z: 6 2.324 1.459 0.524 0.345 0.600 0.400 N 0.922 12 residues pruned to eliminate duplicates Z: 17 10.794 2.013 0.342 0.378 0.938 0.312 CB 1.214 16 residues pruned to eliminate duplicates Z: 27 25.487 2.188 0.691 0.555 1.000 0.577 CB 1.280 27 residues pruned to eliminate duplicates Z: 7 4.265 1.638 0.341 0.291 0.833 0.333 CB 1.203 393 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 21 D: 7 E: 10 F: 7 G: 7 H: 15 I: 7 J: 13 K: 7 L: 9 M: 15 N: 15 O: 26 P: 14 Q: 11 R: 10 S: 16 T: 21 U: 24 V: 12 W: 14 X: 22 Y: 23 Z: 19 Z: 34 CC for partial structure against native data = 21.55 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.581, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.733, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.733, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.730, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.727, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.724, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.721, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.718, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3277 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: 21 32.690 2.158 0.665 0.907 0.900 0.800 CB 1.607 B: 19 36.654 2.123 0.970 0.930 1.000 0.611 CB 1.444 20 residues pruned to eliminate duplicates C: 8 11.048 2.077 0.436 0.519 0.857 0.571 CB 1.603 D: 6 13.484 1.792 0.575 0.884 1.000 0.600 C 1.543 E: 22 28.815 2.014 0.808 0.856 0.952 0.619 CB 1.337 F: 20 25.311 2.080 0.576 0.863 0.947 0.632 CB 1.372 20 residues pruned to eliminate duplicates G: 11 22.295 1.992 1.278 0.760 0.900 0.300 CB 1.370 H: 7 9.901 2.060 0.115 0.594 1.000 0.667 CB 1.608 I: 21 29.315 2.093 0.556 0.913 0.950 0.700 CB 1.499 21 residues pruned to eliminate duplicates J: 24 27.369 1.937 0.693 0.851 0.957 0.826 CB 1.346 24 residues pruned to eliminate duplicates K: 9 12.041 2.228 0.378 0.834 1.000 0.875 CB 1.039 L: 6 9.849 1.654 0.782 0.847 1.000 0.800 O 1.109 6 residues pruned to eliminate duplicates M: 16 8.725 1.866 0.327 0.306 0.800 0.533 CB 1.411 8 residues pruned to eliminate duplicates N: 20 12.011 1.910 0.434 0.394 0.842 0.579 CB 1.336 9 residues pruned to eliminate duplicates O: 10 11.489 2.145 0.400 0.816 0.889 0.667 CB 1.090 10 residues pruned to eliminate duplicates P: 20 31.239 2.169 0.582 0.906 1.000 0.895 CB 1.486 21 residues pruned to eliminate duplicates Q: 13 20.649 1.953 0.905 0.828 0.833 0.583 CB 1.449 R: 7 13.230 2.259 0.294 0.848 1.000 0.833 CB 1.371 S: 10 15.969 2.173 0.757 0.823 1.000 0.778 CB 1.054 T: 22 10.559 1.885 0.387 0.397 0.762 0.429 CB 1.290 21 residues pruned to eliminate duplicates U: 8 2.949 1.789 0.118 0.680 0.714 0.714 CB 0.662 V: 9 19.284 2.081 0.762 0.892 1.000 0.875 CB 1.336 9 residues pruned to eliminate duplicates W: 11 20.928 2.000 0.640 0.840 1.000 0.900 N 1.505 X: 15 9.109 1.863 0.241 0.326 0.929 0.643 CB 1.373 15 residues pruned to eliminate duplicates Y: 11 10.209 1.943 0.199 0.378 1.000 0.500 CB 1.579 11 residues pruned to eliminate duplicates Z: 8 11.254 2.154 0.164 0.452 1.000 0.429 CB 1.782 7 residues pruned to eliminate duplicates Z: 15 6.989 1.928 0.297 0.283 0.786 0.286 CB 1.214 15 residues pruned to eliminate duplicates Z: 13 10.456 1.842 0.340 0.498 0.917 0.667 CB 1.336 8 residues pruned to eliminate duplicates Z: 12 15.125 1.980 0.661 0.787 0.909 0.636 CB 1.185 9 residues pruned to eliminate duplicates Z: 18 15.082 2.107 0.574 0.588 0.882 0.412 CB 1.149 9 residues pruned to eliminate duplicates Z: 9 8.360 1.786 0.228 0.840 1.000 0.625 CB 1.005 9 residues pruned to eliminate duplicates Z: 18 23.957 2.087 0.499 0.821 0.941 0.765 CB 1.494 18 residues pruned to eliminate duplicates Z: 14 21.471 2.017 0.518 0.823 0.923 0.692 CB 1.592 13 residues pruned to eliminate duplicates Z: 9 4.424 1.578 0.128 0.385 0.750 0.750 N 1.324 Z: 6 9.307 1.958 0.403 0.738 1.000 0.800 CB 1.224 Z: 12 9.998 1.858 0.420 0.606 0.727 0.545 CB 1.421 12 residues pruned to eliminate duplicates Z: 6 4.492 1.843 0.199 0.675 1.000 0.600 CB 0.774 Z: 12 9.555 1.700 0.285 0.621 0.909 0.545 CB 1.295 9 residues pruned to eliminate duplicates Z: 6 8.165 1.967 0.409 0.563 1.000 0.600 CB 1.239 Z: 9 17.504 1.995 0.609 0.842 1.000 0.750 N 1.437 9 residues pruned to eliminate duplicates Z: 17 24.691 2.132 0.727 0.872 0.812 0.688 CB 1.503 17 residues pruned to eliminate duplicates Z: 11 3.940 1.685 0.140 0.350 0.700 0.500 CB 1.091 Z: 9 11.291 1.739 1.166 0.719 0.875 0.500 CB 0.993 9 residues pruned to eliminate duplicates Z: 13 18.549 1.697 1.205 0.708 0.917 0.750 CB 1.293 11 residues pruned to eliminate duplicates Z: 21 17.675 2.114 0.386 0.628 0.850 0.500 CB 1.407 20 residues pruned to eliminate duplicates Z: 13 12.660 1.764 0.455 0.705 0.833 0.750 CB 1.418 13 residues pruned to eliminate duplicates Z: 8 8.278 1.765 0.290 0.692 0.857 0.714 N 1.345 Z: 19 30.231 2.106 0.978 0.939 1.000 0.778 CB 1.189 19 residues pruned to eliminate duplicates Z: 14 10.267 1.850 0.434 0.497 0.846 0.462 N 1.272 Z: 9 8.298 1.810 0.489 0.867 0.875 0.750 CB 0.910 Z: 21 22.419 1.948 0.634 0.770 0.950 0.500 CB 1.306 21 residues pruned to eliminate duplicates Z: 12 16.389 1.996 0.404 0.840 1.000 0.818 CB 1.316 12 residues pruned to eliminate duplicates Z: 16 16.392 2.202 0.261 0.728 0.867 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 6 6.728 1.891 0.352 0.691 0.800 0.800 CB 1.236 7 residues pruned to eliminate duplicates Z: 7 11.431 2.028 0.285 0.886 1.000 1.000 CB 1.292 7 residues pruned to eliminate duplicates Z: 10 6.727 1.889 0.239 0.776 0.889 0.556 CB 0.845 10 residues pruned to eliminate duplicates Z: 6 3.755 1.706 0.293 0.438 0.600 0.200 N 1.353 Z: 14 4.721 1.610 0.015 0.366 0.923 0.308 CB 1.002 11 residues pruned to eliminate duplicates Z: 23 23.402 2.044 0.346 0.873 0.955 0.818 CB 1.385 22 residues pruned to eliminate duplicates Z: 7 7.950 1.861 1.133 0.612 0.833 0.500 CB 0.882 7 residues pruned to eliminate duplicates Z: 7 4.513 1.456 0.216 0.546 0.833 0.333 O 1.195 Z: 23 19.754 2.095 0.673 0.554 0.955 0.636 CB 1.195 21 residues pruned to eliminate duplicates Z: 13 13.350 1.671 0.558 0.802 0.917 0.500 CB 1.240 Z: 7 4.285 1.962 -0.191 0.814 0.833 0.833 CB 1.007 Z: 17 4.449 1.655 0.755 0.182 0.625 0.375 N 0.898 Z: 6 3.147 1.576 0.503 0.294 0.600 0.600 O 1.248 Z: 8 4.637 1.674 0.552 0.349 0.714 0.429 CB 1.112 Z: 9 6.008 1.684 0.363 0.424 0.875 0.500 CB 1.145 8 residues pruned to eliminate duplicates Z: 8 7.107 2.051 0.474 0.580 0.857 0.714 CB 0.960 Z: 12 13.573 1.803 0.417 0.831 0.909 0.909 CB 1.324 5 residues pruned to eliminate duplicates Z: 29 13.535 1.957 0.394 0.565 0.714 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 12 14.018 1.927 0.361 0.846 0.909 0.909 CB 1.317 12 residues pruned to eliminate duplicates Z: 8 7.900 1.969 0.382 0.540 1.000 0.857 CB 1.056 8 residues pruned to eliminate duplicates Z: 6 4.875 1.852 0.835 0.400 0.600 0.600 CB 1.189 Z: 10 5.406 1.626 0.683 0.476 0.778 0.222 CB 0.867 Z: 8 5.859 1.763 0.391 0.393 0.857 0.571 CB 1.180 Z: 19 29.906 2.097 0.790 0.930 0.944 0.889 CB 1.391 19 residues pruned to eliminate duplicates Z: 11 5.783 1.564 0.052 0.452 0.900 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 7 11.928 1.819 0.660 0.880 0.833 0.667 CB 1.403 Z: 13 10.951 1.845 0.664 0.827 1.000 0.750 CB 0.776 13 residues pruned to eliminate duplicates Z: 10 15.691 1.688 1.034 0.821 1.000 0.778 CB 1.154 10 residues pruned to eliminate duplicates Z: 16 17.812 1.720 0.611 0.870 1.000 0.667 CB 1.212 13 residues pruned to eliminate duplicates Z: 23 26.165 2.005 0.477 0.880 1.000 0.818 CB 1.365 23 residues pruned to eliminate duplicates Z: 11 11.422 1.507 0.467 0.818 1.000 0.700 CB 1.240 Z: 8 3.981 1.682 0.229 0.486 0.571 0.571 N 1.292 8 residues pruned to eliminate duplicates Z: 20 28.644 2.106 0.435 0.919 1.000 0.842 CB 1.532 21 residues pruned to eliminate duplicates Z: 10 17.635 2.243 0.378 0.911 1.000 0.778 CB 1.347 10 residues pruned to eliminate duplicates Z: 6 4.518 1.531 0.474 0.325 1.000 0.600 N 1.086 6 residues pruned to eliminate duplicates Z: 13 6.552 1.789 0.315 0.494 0.750 0.333 CB 1.079 Z: 15 9.736 1.975 0.471 0.398 0.929 0.429 CB 1.074 18 residues pruned to eliminate duplicates Z: 10 9.775 1.837 0.477 0.422 1.000 0.444 CB 1.302 10 residues pruned to eliminate duplicates Z: 7 4.188 1.554 0.531 0.496 0.833 0.333 CA 0.865 Z: 12 7.379 1.745 0.270 0.417 0.818 0.455 CB 1.338 12 residues pruned to eliminate duplicates Z: 7 4.168 1.579 0.317 0.621 0.667 0.500 CB 1.095 Z: 10 12.871 1.710 0.406 0.831 1.000 0.889 O 1.341 11 residues pruned to eliminate duplicates Z: 11 14.003 1.900 0.755 0.799 0.800 0.800 CB 1.277 Z: 15 8.551 1.842 0.281 0.863 1.000 0.714 CB 0.710 Z: 16 15.933 1.725 0.666 0.844 0.800 0.533 N 1.331 16 residues pruned to eliminate duplicates Z: 22 19.862 2.074 0.086 0.884 1.000 0.810 CB 1.390 20 residues pruned to eliminate duplicates Z: 21 20.164 2.089 0.528 0.838 0.750 0.500 CB 1.408 21 residues pruned to eliminate duplicates Z: 6 6.440 1.669 0.497 0.407 1.000 0.400 CA 1.271 6 residues pruned to eliminate duplicates Z: 14 4.379 1.521 0.365 0.345 0.769 0.231 CB 0.900 Z: 9 8.336 1.892 0.504 0.490 0.750 0.500 CB 1.395 9 residues pruned to eliminate duplicates Z: 20 24.100 2.020 0.621 0.838 0.947 0.579 CB 1.333 20 residues pruned to eliminate duplicates Z: 12 20.746 2.082 0.555 0.887 0.909 0.727 CB 1.533 13 residues pruned to eliminate duplicates Z: 10 16.858 2.121 0.435 0.909 1.000 0.889 CB 1.310 10 residues pruned to eliminate duplicates Z: 19 25.833 2.073 0.824 0.891 0.889 0.556 CB 1.302 19 residues pruned to eliminate duplicates Z: 7 9.198 1.952 0.224 0.674 1.000 0.333 CB 1.339 Z: 7 8.865 1.801 0.728 0.578 0.833 0.500 CB 1.295 7 residues pruned to eliminate duplicates Z: 11 17.463 2.145 0.522 0.884 1.000 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 6 4.585 1.704 -0.116 0.678 1.000 0.600 N 1.156 Z: 6 4.727 1.863 0.037 0.887 1.000 1.000 CB 0.789 6 residues pruned to eliminate duplicates Z: 7 3.048 1.627 0.323 0.766 0.667 0.667 CB 0.685 Z: 8 9.434 1.752 0.510 0.767 0.857 0.429 CB 1.241 8 residues pruned to eliminate duplicates Z: 13 12.463 1.609 0.427 0.790 1.000 0.750 CB 1.215 12 residues pruned to eliminate duplicates Z: 8 2.875 1.585 0.533 0.689 1.000 0.429 CB 0.376 8 residues pruned to eliminate duplicates Z: 12 2.431 1.386 0.720 0.202 0.636 0.273 CB 0.688 Z: 9 5.200 1.464 0.178 0.836 0.750 0.500 CB 1.063 Z: 12 12.117 1.874 0.560 0.430 0.909 0.727 N 1.479 12 residues pruned to eliminate duplicates Z: 28 16.121 1.991 0.516 0.469 0.815 0.630 CB 1.302 28 residues pruned to eliminate duplicates Z: 8 7.513 1.978 0.053 0.830 1.000 0.857 CB 1.025 8 residues pruned to eliminate duplicates Z: 8 15.577 1.869 0.835 0.728 1.000 0.714 CB 1.399 8 residues pruned to eliminate duplicates Z: 6 2.505 1.664 0.127 0.331 0.600 0.600 N 1.198 Z: 8 7.062 1.666 0.758 0.709 0.857 0.571 CB 0.880 Z: 22 20.109 1.999 0.430 0.822 0.905 0.714 CB 1.284 22 residues pruned to eliminate duplicates Z: 10 4.155 1.814 0.405 0.502 0.667 0.667 CB 0.814 Z: 12 11.961 1.866 0.486 0.778 0.909 0.727 CB 1.119 12 residues pruned to eliminate duplicates Z: 9 4.923 1.377 0.482 0.284 1.000 0.875 CB 1.088 Z: 11 6.302 1.552 0.600 0.481 0.900 0.500 CB 0.909 Z: 21 14.304 1.910 0.397 0.488 0.950 0.550 CB 1.277 21 residues pruned to eliminate duplicates Z: 7 4.516 1.579 -0.041 0.671 1.000 0.833 N 1.040 6 residues pruned to eliminate duplicates Z: 6 4.643 1.662 0.630 0.252 0.800 0.600 CB 1.273 Z: 18 14.787 1.563 0.582 0.841 0.882 0.588 CB 1.226 18 residues pruned to eliminate duplicates 6 1.982 1.675 -0.099 0.285 0.600 0.400 CB 1.247 ? Z: 8 11.053 2.062 0.156 0.907 1.000 1.000 CB 1.245 9 residues pruned to eliminate duplicates Z: 7 5.697 1.603 0.031 0.594 1.000 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 9 2.973 1.524 0.471 0.354 0.625 0.250 CB 0.879 Z: 12 9.116 1.748 0.856 0.436 0.727 0.364 CB 1.245 12 residues pruned to eliminate duplicates Z: 9 6.800 1.907 0.328 0.333 0.750 0.375 CB 1.520 9 residues pruned to eliminate duplicates Z: 8 5.950 1.763 0.230 0.781 1.000 0.571 CB 0.809 8 residues pruned to eliminate duplicates Z: 11 9.475 1.725 0.736 0.781 1.000 0.700 CB 0.781 9 residues pruned to eliminate duplicates Z: 21 18.061 2.152 0.321 0.564 0.950 0.500 CB 1.405 21 residues pruned to eliminate duplicates Z: 10 6.648 1.554 0.509 0.369 0.778 0.444 CB 1.398 Z: 6 12.873 1.928 0.677 0.882 1.000 0.800 CB 1.288 12 residues pruned to eliminate duplicates Z: 8 18.136 2.017 0.826 0.803 1.000 0.714 CB 1.428 8 residues pruned to eliminate duplicates Z: 6 5.994 1.640 0.058 0.752 1.000 0.800 N 1.235 Z: 8 3.312 1.627 0.084 0.318 0.714 0.286 O 1.214 Z: 6 5.976 1.665 0.351 0.609 0.800 0.600 CB 1.339 Z: 19 19.212 2.142 0.543 0.654 0.833 0.667 N 1.425 19 residues pruned to eliminate duplicates Z: 8 3.362 1.819 0.295 0.916 1.000 1.000 CB 0.381 8 residues pruned to eliminate duplicates Z: 6 3.012 1.685 0.496 0.299 0.600 0.200 CB 1.114 Z: 17 6.951 2.036 0.252 0.361 0.625 0.125 CB 1.267 17 residues pruned to eliminate duplicates Z: 9 7.148 1.796 0.455 0.398 0.875 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 15 15.559 1.724 0.555 0.835 1.000 0.929 CB 1.162 15 residues pruned to eliminate duplicates Z: 9 8.497 1.798 0.563 0.808 1.000 0.625 CB 0.817 10 residues pruned to eliminate duplicates 6 1.359 1.278 0.400 0.550 0.600 0.600 O 0.539 ? Z: 8 4.024 1.566 0.253 0.354 0.857 0.571 N 1.058 Z: 9 4.911 1.703 0.225 0.417 0.875 0.500 CB 1.038 10 residues pruned to eliminate duplicates Z: 8 2.163 1.447 -0.104 0.707 0.714 0.286 O 0.731 Z: 14 14.871 1.848 0.407 0.787 1.000 0.769 CB 1.233 Z: 6 3.386 1.273 0.819 0.414 1.000 0.800 N 0.715 Z: 6 8.648 1.960 0.505 0.801 0.800 0.800 CB 1.260 Z: 10 12.687 1.857 0.747 0.608 1.000 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 7 9.237 1.924 0.435 0.848 1.000 0.833 CB 1.013 7 residues pruned to eliminate duplicates Z: 8 4.291 1.586 0.281 0.418 0.714 0.571 CB 1.217 Z: 13 5.433 1.675 0.568 0.604 0.750 0.417 CB 0.721 Z: 21 28.687 2.165 0.396 0.921 0.950 0.850 CB 1.572 21 residues pruned to eliminate duplicates Z: 6 6.761 1.834 0.463 0.479 0.800 0.600 CB 1.439 7 residues pruned to eliminate duplicates Z: 8 4.929 1.837 0.094 0.626 1.000 0.571 CB 0.823 Z: 14 12.275 1.719 0.465 0.568 0.923 0.615 CB 1.372 28 residues pruned to eliminate duplicates Z: 10 11.181 2.167 0.280 0.884 1.000 0.778 CB 0.970 10 residues pruned to eliminate duplicates Z: 9 5.501 1.656 0.048 0.468 1.000 0.625 CB 1.159 Z: 29 13.516 1.947 0.360 0.507 0.714 0.571 CB 1.341 29 residues pruned to eliminate duplicates Z: 18 23.284 1.987 0.899 0.769 0.765 0.588 CB 1.542 18 residues pruned to eliminate duplicates Z: 6 3.946 1.831 0.921 0.774 0.800 0.600 CB 0.493 Z: 8 3.541 1.297 0.468 0.359 0.857 0.286 CB 0.955 Z: 15 13.350 1.838 0.272 0.751 1.000 0.786 CB 1.220 15 residues pruned to eliminate duplicates 6 -1.050 1.701 0.781 0.789 0.800 0.800 CB-0.150 ? Z: 8 5.522 1.889 0.372 0.181 0.857 0.429 CB 1.380 8 residues pruned to eliminate duplicates Z: 6 2.027 1.261 -0.158 0.598 1.000 0.400 CB 0.778 Z: 12 5.830 1.696 0.745 0.288 0.909 0.545 CB 0.830 Z: 11 11.062 1.932 0.867 0.763 0.700 0.300 CB 1.097 11 residues pruned to eliminate duplicates Z: 6 6.866 1.863 0.059 0.703 1.000 0.600 CB 1.293 7 residues pruned to eliminate duplicates Z: 11 15.918 1.943 0.506 0.671 1.000 0.700 N 1.469 11 residues pruned to eliminate duplicates Z: 10 3.125 1.613 -0.005 0.304 0.667 0.333 CB 1.211 10 residues pruned to eliminate duplicates Z: 11 8.824 1.890 0.356 0.393 1.000 0.400 CB 1.220 Z: 15 19.701 1.750 0.950 0.874 0.929 0.571 N 1.210 16 residues pruned to eliminate duplicates Z: 6 3.385 1.383 0.614 0.414 0.800 0.400 CB 0.928 Z: 12 13.865 1.979 0.582 0.520 0.909 0.636 N 1.440 12 residues pruned to eliminate duplicates Z: 6 2.735 1.404 0.137 0.348 0.800 0.800 N 1.129 Z: 8 4.779 1.681 0.272 0.372 0.714 0.571 CB 1.357 8 residues pruned to eliminate duplicates Z: 7 9.011 1.831 0.550 0.536 1.000 0.667 CA 1.251 7 residues pruned to eliminate duplicates 6 1.120 1.323 0.232 0.100 0.600 0.200 CB 0.854 ? Z: 9 7.236 1.687 0.876 0.490 0.625 0.375 N 1.307 9 residues pruned to eliminate duplicates Z: 10 6.609 1.760 0.430 0.764 0.889 0.556 CB 0.779 10 residues pruned to eliminate duplicates Z: 10 18.017 2.037 0.648 0.476 1.000 0.667 O 1.833 14 residues pruned to eliminate duplicates Z: 10 6.495 1.779 0.536 0.298 0.778 0.333 CB 1.277 Z: 12 2.613 1.351 0.415 0.278 0.727 0.364 CB 0.729 12 residues pruned to eliminate duplicates Z: 12 7.026 1.751 0.516 0.340 0.909 0.545 CB 1.045 12 residues pruned to eliminate duplicates Z: 8 2.921 1.461 0.303 0.407 0.571 0.143 C 1.118 Z: 8 6.586 1.561 0.412 0.656 1.000 0.714 CB 0.977 7 residues pruned to eliminate duplicates Z: 8 3.913 1.423 0.438 0.461 0.714 0.429 CA 1.053 6 1.294 1.402 0.191 0.297 0.600 0.400 O 0.725 ? Z: 11 4.054 1.587 0.376 0.327 0.700 0.200 CB 1.014 Z: 7 6.616 1.605 0.261 0.703 1.000 0.667 CA 1.110 10 residues pruned to eliminate duplicates Z: 7 3.242 1.600 0.621 0.427 0.500 0.333 N 1.101 Z: 12 11.013 1.763 0.655 0.761 0.909 0.455 CB 0.992 11 residues pruned to eliminate duplicates Z: 17 7.405 1.785 0.113 0.350 0.875 0.812 CB 1.253 10 residues pruned to eliminate duplicates Z: 7 7.701 1.750 0.359 0.667 1.000 0.500 N 1.134 13 residues pruned to eliminate duplicates Z: 10 6.833 1.586 0.255 0.561 0.889 0.556 CB 1.213 17 residues pruned to eliminate duplicates Z: 19 14.011 1.920 0.288 0.472 0.944 0.722 CB 1.455 19 residues pruned to eliminate duplicates Z: 14 11.523 1.792 0.369 0.739 0.923 0.462 CB 1.140 14 residues pruned to eliminate duplicates Z: 8 6.288 1.731 0.574 0.341 0.857 0.429 CB 1.211 Z: 7 2.522 1.360 0.357 0.509 0.667 0.333 CB 0.830 Z: 14 7.542 1.680 0.264 0.420 0.923 0.615 CB 1.159 6 residues pruned to eliminate duplicates Z: 14 3.162 1.639 0.146 0.502 0.769 0.231 CB 0.606 Z: 8 6.998 1.835 1.012 0.479 0.714 0.571 CB 1.024 22 residues pruned to eliminate duplicates 7 1.706 1.187 0.146 0.213 0.833 0.500 CB 0.861 ? Z: 6 3.470 1.747 0.538 0.339 0.600 0.600 CB 1.148 Z: 6 2.610 1.614 0.016 0.444 1.000 0.600 O 0.754 Z: 8 2.335 1.480 0.731 0.226 0.714 0.286 CB 0.664 Z: 10 10.672 1.833 0.680 0.362 1.000 0.667 O 1.340 10 residues pruned to eliminate duplicates Z: 7 5.010 1.548 0.333 0.546 1.000 0.833 CB 0.948 Z: 11 13.894 1.928 0.376 0.912 1.000 0.900 CB 1.173 11 residues pruned to eliminate duplicates Z: 19 23.855 2.079 0.895 0.895 0.778 0.444 CB 1.315 19 residues pruned to eliminate duplicates Z: 10 5.187 1.384 0.445 0.475 0.778 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 8 3.400 1.517 0.302 0.392 0.714 0.429 CB 1.021 6 1.572 1.235 0.342 0.203 0.800 0.200 CB 0.755 ? Z: 7 2.880 1.481 0.704 0.238 0.667 0.500 CB 0.947 Z: 12 16.610 2.054 0.505 0.527 1.000 0.818 CB 1.578 12 residues pruned to eliminate duplicates Z: 13 11.654 1.747 0.421 0.803 1.000 0.667 CB 1.040 13 residues pruned to eliminate duplicates Z: 6 2.249 1.208 0.177 0.606 0.800 0.600 C 0.799 Z: 6 2.353 1.622 0.380 0.320 0.600 0.200 N 0.955 Z: 8 5.978 1.574 0.704 0.462 0.714 0.714 CB 1.226 16 residues pruned to eliminate duplicates Z: 16 17.602 1.911 0.613 0.642 1.000 0.667 CB 1.291 13 residues pruned to eliminate duplicates Z: 15 12.233 1.934 0.298 0.486 0.929 0.643 CB 1.423 15 residues pruned to eliminate duplicates 6 1.634 1.458 0.415 0.257 0.800 0.400 CB 0.584 ? Z: 17 10.706 2.014 0.180 0.338 0.938 0.562 CB 1.435 18 residues pruned to eliminate duplicates Z: 21 13.001 1.810 0.603 0.314 0.800 0.600 N 1.540 12 residues pruned to eliminate duplicates Z: 10 5.083 1.709 0.583 0.392 0.667 0.444 CB 1.053 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.804 1.601 0.244 0.291 0.833 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 13 10.198 1.921 0.352 0.395 0.833 0.417 CB 1.520 13 residues pruned to eliminate duplicates Z: 8 6.998 1.947 0.003 0.427 1.000 0.286 CB 1.461 8 residues pruned to eliminate duplicates Z: 13 10.055 1.956 0.312 0.341 0.917 0.583 N 1.467 13 residues pruned to eliminate duplicates Z: 12 13.161 1.998 0.520 0.421 1.000 0.636 CB 1.418 12 residues pruned to eliminate duplicates Z: 13 9.092 1.975 0.247 0.308 0.917 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 13 11.071 1.910 0.356 0.377 1.000 0.500 CB 1.407 12 residues pruned to eliminate duplicates Z: 6 2.352 1.501 0.043 0.256 1.000 0.400 N 0.888 6 residues pruned to eliminate duplicates Z: 20 13.801 1.995 0.414 0.399 0.895 0.474 CB 1.396 20 residues pruned to eliminate duplicates Z: 20 14.413 1.996 0.442 0.369 0.895 0.526 CB 1.477 20 residues pruned to eliminate duplicates Z: 20 14.350 1.989 0.450 0.403 0.842 0.579 CB 1.500 20 residues pruned to eliminate duplicates Z: 6 3.404 1.638 0.610 0.282 0.600 0.000 CB 1.231 6 residues pruned to eliminate duplicates Z: 7 8.926 1.989 0.386 0.551 0.833 0.500 CB 1.510 7 residues pruned to eliminate duplicates Z: 8 8.252 1.878 0.405 0.372 0.857 0.714 CB 1.582 7 residues pruned to eliminate duplicates Z: 6 7.312 1.691 0.553 0.396 1.000 0.200 O 1.390 5 residues pruned to eliminate duplicates Z: 6 3.408 1.640 0.089 0.353 0.800 0.400 N 1.250 4 residues pruned to eliminate duplicates Z: 6 4.837 1.862 0.457 0.634 0.600 0.200 CB 1.172 6 residues pruned to eliminate duplicates Z: 8 5.766 1.881 0.557 0.365 0.714 0.286 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 7.493 1.928 0.738 0.476 0.833 0.500 CB 1.122 8 residues pruned to eliminate duplicates Z: 8 4.118 1.672 0.429 0.645 0.571 0.429 CB 0.995 8 residues pruned to eliminate duplicates Z: 8 9.646 1.990 0.375 0.689 1.000 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 17 10.927 1.707 0.374 0.686 1.000 0.625 CB 0.982 17 residues pruned to eliminate duplicates Z: 9 9.173 2.032 0.295 0.720 0.875 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 19 12.328 1.747 0.486 0.568 0.944 0.556 CB 1.109 19 residues pruned to eliminate duplicates Z: 6 2.367 1.545 0.301 0.402 0.800 0.400 CB 0.730 6 residues pruned to eliminate duplicates Z: 10 11.330 1.942 0.409 0.799 1.000 0.667 CB 1.062 10 residues pruned to eliminate duplicates Z: 17 13.410 1.711 0.547 0.667 0.938 0.562 CB 1.158 16 residues pruned to eliminate duplicates Z: 7 3.308 1.235 0.708 0.269 0.833 0.833 O 0.999 Z: 10 15.312 1.881 0.636 0.649 1.000 0.556 CB 1.444 27 residues pruned to eliminate duplicates Z: 11 12.922 1.866 0.624 0.721 1.000 0.800 CB 1.104 11 residues pruned to eliminate duplicates Z: 7 7.870 1.686 0.766 0.587 0.833 0.500 N 1.192 7 residues pruned to eliminate duplicates Z: 10 11.731 1.861 0.698 0.619 0.778 0.556 CA 1.422 10 residues pruned to eliminate duplicates Z: 12 15.261 1.749 0.875 0.602 0.909 0.455 N 1.401 11 residues pruned to eliminate duplicates Z: 9 10.596 1.922 0.144 0.765 0.875 0.500 CB 1.540 9 residues pruned to eliminate duplicates Z: 9 10.949 1.808 0.479 0.720 0.875 0.750 CB 1.357 9 residues pruned to eliminate duplicates Z: 13 16.824 1.972 0.602 0.681 0.833 0.667 CB 1.562 13 residues pruned to eliminate duplicates Z: 11 17.416 2.051 0.612 0.839 0.800 0.700 CB 1.555 11 residues pruned to eliminate duplicates Z: 7 2.730 1.558 0.539 0.206 0.667 0.500 CB 0.987 7 residues pruned to eliminate duplicates Z: 7 6.712 1.607 0.198 0.706 1.000 0.833 O 1.181 Z: 7 2.963 1.456 0.391 0.340 0.667 0.167 O 1.067 7 residues pruned to eliminate duplicates Z: 6 9.514 1.871 0.396 0.807 1.000 0.600 CB 1.247 Z: 6 9.642 1.858 0.541 0.864 1.000 1.000 CB 1.104 6 residues pruned to eliminate duplicates Z: 8 3.672 1.568 0.511 0.388 0.571 0.286 O 1.154 8 residues pruned to eliminate duplicates Z: 9 6.174 1.723 0.489 0.410 0.750 0.375 O 1.246 6 residues pruned to eliminate duplicates Z: 7 7.372 1.841 0.313 0.471 1.000 0.333 CB 1.282 7 residues pruned to eliminate duplicates Z: 6 2.588 1.659 0.375 0.202 0.800 0.000 CB 0.904 6 residues pruned to eliminate duplicates 6 1.802 1.544 0.318 0.520 0.600 0.400 CB 0.647 ? Z: 13 11.396 1.736 0.772 0.725 0.833 0.667 CB 1.047 7 residues pruned to eliminate duplicates Z: 9 7.828 1.735 0.810 0.749 0.875 0.750 CB 0.806 9 residues pruned to eliminate duplicates Z: 9 8.134 1.723 0.890 0.667 0.875 0.375 CB 0.865 9 residues pruned to eliminate duplicates Z: 9 5.433 1.761 0.472 0.564 0.875 0.375 CB 0.796 9 residues pruned to eliminate duplicates Z: 7 10.193 1.970 0.941 0.686 0.833 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 10.318 2.080 0.484 0.652 1.000 0.600 CB 1.297 6 residues pruned to eliminate duplicates Z: 8 6.467 1.715 0.626 0.616 1.000 0.571 CB 0.785 8 residues pruned to eliminate duplicates Z: 10 10.112 1.645 0.694 0.720 0.889 0.333 N 1.116 10 residues pruned to eliminate duplicates Z: 9 12.211 1.721 0.829 0.858 0.875 0.625 N 1.155 9 residues pruned to eliminate duplicates Z: 9 11.001 1.669 0.636 0.723 1.000 0.375 CB 1.165 7 residues pruned to eliminate duplicates Z: 6 5.425 1.664 0.644 0.298 1.000 0.400 CB 1.112 6 residues pruned to eliminate duplicates Z: 8 8.223 1.756 0.489 0.512 1.000 0.571 N 1.174 8 residues pruned to eliminate duplicates Z: 14 19.705 1.929 0.688 0.742 0.923 0.615 CB 1.464 14 residues pruned to eliminate duplicates Z: 8 2.870 1.768 0.090 0.226 0.571 0.429 N 1.356 8 residues pruned to eliminate duplicates Z: 9 3.092 1.803 0.489 0.138 0.500 0.500 N 1.276 9 residues pruned to eliminate duplicates Z: 12 7.786 1.890 0.210 0.467 0.727 0.455 N 1.460 12 residues pruned to eliminate duplicates Z: 8 9.632 1.755 0.495 0.667 0.857 0.571 CB 1.387 8 residues pruned to eliminate duplicates Z: 14 16.330 1.927 0.715 0.661 0.846 0.615 CB 1.395 14 residues pruned to eliminate duplicates Z: 14 16.531 1.928 0.491 0.704 0.923 0.538 CB 1.435 14 residues pruned to eliminate duplicates Z: 14 15.975 1.950 0.639 0.630 0.846 0.538 CB 1.450 14 residues pruned to eliminate duplicates Z: 13 13.153 1.911 0.768 0.509 0.917 0.333 CB 1.215 13 residues pruned to eliminate duplicates Z: 14 13.987 1.999 0.666 0.476 0.846 0.462 CB 1.412 14 residues pruned to eliminate duplicates Z: 12 7.509 2.007 0.251 0.494 0.636 0.545 CB 1.425 12 residues pruned to eliminate duplicates Z: 11 10.086 1.862 0.958 0.470 0.700 0.300 CB 1.289 11 residues pruned to eliminate duplicates Z: 14 7.312 1.886 0.467 0.467 0.692 0.462 CB 1.095 14 residues pruned to eliminate duplicates Z: 17 14.257 2.004 0.580 0.591 0.812 0.438 CB 1.270 17 residues pruned to eliminate duplicates Z: 22 11.172 1.915 0.487 0.476 0.762 0.286 CB 1.152 22 residues pruned to eliminate duplicates Z: 15 8.065 1.883 0.253 0.417 0.786 0.500 CB 1.268 15 residues pruned to eliminate duplicates Z: 18 9.404 1.879 0.463 0.352 0.647 0.471 CB 1.505 18 residues pruned to eliminate duplicates Z: 12 8.202 1.772 0.466 0.345 0.818 0.364 O 1.377 12 residues pruned to eliminate duplicates Z: 22 12.718 1.859 0.534 0.388 0.762 0.571 CB 1.438 23 residues pruned to eliminate duplicates Z: 6 9.390 1.870 0.489 0.739 1.000 0.800 N 1.217 6 residues pruned to eliminate duplicates Z: 16 11.345 1.891 0.384 0.507 0.867 0.733 CB 1.282 16 residues pruned to eliminate duplicates Z: 10 9.669 1.805 0.565 0.619 0.889 0.778 CB 1.147 10 residues pruned to eliminate duplicates Z: 14 15.094 1.807 0.526 0.799 0.846 0.769 CB 1.380 13 residues pruned to eliminate duplicates Z: 15 17.180 1.781 0.872 0.813 0.786 0.643 CB 1.334 15 residues pruned to eliminate duplicates Z: 15 12.285 1.726 0.495 0.632 0.857 0.357 CB 1.311 15 residues pruned to eliminate duplicates Z: 12 14.121 1.867 0.648 0.665 0.909 0.636 CB 1.306 14 residues pruned to eliminate duplicates Z: 14 21.059 1.804 0.775 0.875 1.000 0.769 CB 1.327 14 residues pruned to eliminate duplicates Z: 14 19.445 1.786 0.801 0.833 0.923 0.769 CB 1.363 13 residues pruned to eliminate duplicates Z: 16 18.667 1.749 0.769 0.809 0.933 0.733 CB 1.276 15 residues pruned to eliminate duplicates Z: 14 16.653 1.804 0.629 0.856 0.923 0.846 CB 1.255 16 residues pruned to eliminate duplicates Z: 15 17.486 1.775 0.662 0.835 0.929 0.714 CB 1.278 15 residues pruned to eliminate duplicates Z: 14 16.609 1.818 0.668 0.731 0.846 0.692 N 1.459 16 residues pruned to eliminate duplicates Z: 14 21.820 1.829 0.810 0.823 1.000 0.769 N 1.382 12 residues pruned to eliminate duplicates Z: 7 6.219 1.493 0.793 0.588 0.833 0.833 CB 1.045 7 residues pruned to eliminate duplicates Z: 8 6.238 1.566 0.603 0.448 1.000 0.429 CB 0.991 8 residues pruned to eliminate duplicates Z: 24 8.946 1.621 0.362 0.317 0.826 0.522 CB 1.251 14 residues pruned to eliminate duplicates Z: 6 4.410 1.467 0.303 0.591 0.800 0.400 CB 1.183 6 residues pruned to eliminate duplicates Z: 11 5.636 1.724 0.370 0.305 0.900 0.200 CB 1.042 11 residues pruned to eliminate duplicates Z: 12 7.558 1.821 0.377 0.403 0.818 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 6.452 1.761 0.074 0.463 0.909 0.455 N 1.175 12 residues pruned to eliminate duplicates Z: 6 2.429 1.417 -0.041 0.333 1.000 0.400 CB 0.960 6 residues pruned to eliminate duplicates Z: 7 2.562 1.666 0.143 0.613 0.500 0.500 CB 0.987 7 residues pruned to eliminate duplicates Z: 8 6.433 1.533 0.167 0.827 0.857 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 9.806 1.581 0.646 0.837 1.000 0.714 CB 1.066 9 residues pruned to eliminate duplicates Z: 6 3.846 1.567 0.316 0.784 0.800 0.600 CB 0.812 6 residues pruned to eliminate duplicates Z: 7 2.272 1.548 0.228 0.277 0.500 0.333 N 1.256 Z: 16 11.800 1.910 0.284 0.642 0.933 0.600 CB 1.166 16 residues pruned to eliminate duplicates Z: 12 7.843 1.794 0.622 0.405 0.727 0.455 CB 1.235 12 residues pruned to eliminate duplicates Z: 14 13.676 1.992 0.311 0.724 1.000 0.692 CB 1.187 14 residues pruned to eliminate duplicates Z: 17 14.175 1.900 0.495 0.588 1.000 0.625 CB 1.148 17 residues pruned to eliminate duplicates Z: 12 15.877 1.986 0.464 0.861 1.000 0.818 CB 1.209 12 residues pruned to eliminate duplicates Z: 18 14.509 1.844 0.604 0.624 0.941 0.588 CB 1.125 17 residues pruned to eliminate duplicates Z: 12 12.792 1.949 0.444 0.830 1.000 0.909 CB 1.030 12 residues pruned to eliminate duplicates Z: 17 15.870 1.897 0.761 0.575 1.000 0.562 CB 1.104 17 residues pruned to eliminate duplicates Z: 11 19.510 2.025 0.550 0.861 1.000 0.900 CB 1.445 12 residues pruned to eliminate duplicates Z: 11 10.690 1.924 0.518 0.826 1.000 0.700 CB 0.873 11 residues pruned to eliminate duplicates Z: 17 11.768 1.872 0.533 0.572 0.938 0.625 CB 1.020 17 residues pruned to eliminate duplicates Z: 18 12.218 1.814 0.580 0.571 0.941 0.706 CB 1.026 18 residues pruned to eliminate duplicates Z: 15 18.879 2.029 0.694 0.660 1.000 0.714 CB 1.266 15 residues pruned to eliminate duplicates Z: 17 16.871 1.905 0.625 0.606 0.938 0.562 CB 1.313 17 residues pruned to eliminate duplicates Z: 18 26.920 2.200 0.491 0.870 0.941 0.824 CB 1.544 18 residues pruned to eliminate duplicates Z: 14 5.738 1.763 0.590 0.358 0.769 0.308 N 0.860 14 residues pruned to eliminate duplicates Z: 16 13.696 1.966 0.769 0.664 0.800 0.400 CB 1.092 16 residues pruned to eliminate duplicates Z: 19 32.063 2.188 0.655 0.903 1.000 0.667 CB 1.488 19 residues pruned to eliminate duplicates Z: 21 26.531 2.026 0.644 0.839 0.900 0.700 CB 1.478 23 residues pruned to eliminate duplicates Z: 17 32.875 2.143 0.830 0.875 0.938 0.625 N 1.626 16 residues pruned to eliminate duplicates Z: 23 32.292 2.038 0.704 0.896 1.000 0.682 CB 1.420 23 residues pruned to eliminate duplicates Z: 16 30.607 2.192 0.951 0.863 0.800 0.600 CB 1.694 16 residues pruned to eliminate duplicates Z: 21 27.145 2.042 0.852 0.795 0.850 0.550 CB 1.458 21 residues pruned to eliminate duplicates Z: 21 30.621 2.061 1.026 0.800 0.900 0.400 CB 1.402 21 residues pruned to eliminate duplicates Z: 20 28.421 2.129 0.805 0.803 0.842 0.579 CB 1.546 20 residues pruned to eliminate duplicates Z: 19 37.960 2.162 1.149 0.796 0.944 0.500 CB 1.574 19 residues pruned to eliminate duplicates Z: 15 22.708 2.222 0.542 0.774 0.857 0.500 CB 1.621 15 residues pruned to eliminate duplicates Z: 19 33.559 2.167 0.793 0.846 0.944 0.556 CB 1.601 19 residues pruned to eliminate duplicates Z: 21 33.898 2.093 0.725 0.851 1.000 0.750 CB 1.555 22 residues pruned to eliminate duplicates Z: 20 34.570 2.145 0.648 0.909 1.000 0.842 CB 1.593 20 residues pruned to eliminate duplicates Z: 19 37.455 2.196 0.800 0.923 1.000 0.556 CB 1.569 19 residues pruned to eliminate duplicates Z: 21 30.596 2.078 0.841 0.841 0.900 0.700 CB 1.482 21 residues pruned to eliminate duplicates Z: 22 32.743 2.049 0.934 0.823 1.000 0.762 CB 1.362 22 residues pruned to eliminate duplicates Z: 6 4.496 1.669 0.054 0.566 0.800 0.400 CB 1.341 Z: 7 4.313 1.382 0.415 0.569 0.833 0.500 N 1.011 Z: 6 6.162 1.394 0.591 0.643 1.000 1.000 N 1.087 6 residues pruned to eliminate duplicates Z: 6 3.329 1.247 0.371 0.598 0.800 0.200 N 0.991 6 residues pruned to eliminate duplicates Z: 9 5.040 1.438 0.541 0.408 0.875 0.250 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 4.330 1.245 0.494 0.653 1.000 0.800 CA 0.903 8 residues pruned to eliminate duplicates Z: 6 5.799 1.393 0.706 0.685 0.800 0.600 CB 1.151 5 residues pruned to eliminate duplicates Z: 6 4.301 1.364 0.469 0.697 0.800 0.400 CA 1.002 6 residues pruned to eliminate duplicates Z: 9 5.090 1.528 0.596 0.257 0.750 0.250 N 1.300 9 residues pruned to eliminate duplicates Z: 7 3.613 1.124 1.617 0.409 0.667 0.167 O 0.827 6 residues pruned to eliminate duplicates Z: 8 4.547 1.211 1.010 0.706 0.857 0.143 CB 0.683 9 residues pruned to eliminate duplicates Z: 6 2.337 1.125 0.337 0.521 1.000 0.600 CB 0.680 3 residues pruned to eliminate duplicates 6 1.470 1.102 0.604 0.463 0.400 0.200 O 0.966 ? Z: 13 8.309 1.702 0.515 0.545 0.750 0.500 CB 1.187 39 residues pruned to eliminate duplicates Z: 12 15.521 2.121 0.429 0.509 0.909 0.727 CB 1.683 Z: 7 8.868 1.977 0.144 0.499 1.000 0.500 N 1.602 7 residues pruned to eliminate duplicates Z: 11 7.932 1.819 0.200 0.517 0.900 0.700 CB 1.255 11 residues pruned to eliminate duplicates Z: 14 11.849 2.015 0.284 0.435 0.923 0.615 CB 1.472 14 residues pruned to eliminate duplicates Z: 11 10.404 1.965 0.436 0.379 0.900 0.300 CB 1.474 11 residues pruned to eliminate duplicates Z: 13 15.951 2.002 0.657 0.430 0.917 0.500 CB 1.629 12 residues pruned to eliminate duplicates Z: 8 11.142 1.888 0.763 0.429 0.857 0.429 O 1.589 8 residues pruned to eliminate duplicates Z: 14 8.593 1.672 0.300 0.591 1.000 0.538 CB 1.005 13 residues pruned to eliminate duplicates Z: 6 5.982 1.851 0.152 0.832 1.000 1.000 CB 0.941 6 residues pruned to eliminate duplicates Z: 11 5.254 1.764 0.293 0.261 0.800 0.200 CB 1.197 11 residues pruned to eliminate duplicates Z: 14 10.553 1.931 0.308 0.517 0.769 0.538 CB 1.481 13 residues pruned to eliminate duplicates Z: 8 5.796 1.629 0.220 0.831 1.000 0.857 CB 0.828 8 residues pruned to eliminate duplicates Z: 14 10.680 1.924 0.164 0.603 0.923 0.538 CB 1.300 13 residues pruned to eliminate duplicates Z: 8 11.206 1.870 0.342 0.780 1.000 0.571 CB 1.318 8 residues pruned to eliminate duplicates Z: 15 12.079 1.884 0.357 0.574 0.929 0.500 CB 1.266 16 residues pruned to eliminate duplicates Z: 10 10.385 1.862 0.118 0.699 1.000 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 8 6.624 1.933 0.321 0.303 0.714 0.286 CB 1.710 8 residues pruned to eliminate duplicates Z: 16 7.031 1.722 0.585 0.397 0.733 0.133 CB 1.012 14 residues pruned to eliminate duplicates Z: 8 13.702 2.197 0.325 0.722 1.000 0.714 CB 1.456 8 residues pruned to eliminate duplicates Z: 19 8.017 1.816 0.395 0.445 0.722 0.500 CB 1.093 19 residues pruned to eliminate duplicates Z: 22 12.958 1.823 0.396 0.644 0.857 0.667 CB 1.133 20 residues pruned to eliminate duplicates Z: 22 28.640 2.095 0.681 0.864 0.857 0.667 CB 1.519 22 residues pruned to eliminate duplicates Z: 18 18.042 1.946 0.592 0.724 0.941 0.647 CB 1.226 18 residues pruned to eliminate duplicates Z: 18 23.341 2.024 0.669 0.816 0.941 0.824 CB 1.353 18 residues pruned to eliminate duplicates Z: 20 30.716 2.012 0.896 0.834 0.947 0.632 CB 1.462 21 residues pruned to eliminate duplicates Z: 22 37.405 2.109 0.827 0.892 1.000 0.571 CB 1.522 22 residues pruned to eliminate duplicates Z: 22 37.084 2.096 0.865 0.884 1.000 0.714 CB 1.496 22 residues pruned to eliminate duplicates Z: 16 27.474 2.112 0.581 0.876 1.000 0.800 CB 1.544 16 residues pruned to eliminate duplicates Z: 10 10.837 1.954 0.530 0.566 0.778 0.333 N 1.457 10 residues pruned to eliminate duplicates Z: 10 7.250 1.972 0.474 0.567 0.667 0.444 N 1.169 10 residues pruned to eliminate duplicates Z: 9 9.599 1.961 0.391 0.655 0.875 0.750 CB 1.231 9 residues pruned to eliminate duplicates Z: 19 16.347 2.025 0.512 0.648 0.889 0.444 CB 1.233 19 residues pruned to eliminate duplicates Z: 14 17.792 2.042 0.456 0.689 0.923 0.538 CB 1.511 14 residues pruned to eliminate duplicates Z: 17 12.545 1.933 0.327 0.616 0.938 0.438 CB 1.168 17 residues pruned to eliminate duplicates Z: 21 24.110 1.947 0.586 0.737 0.950 0.650 CB 1.485 21 residues pruned to eliminate duplicates Z: 10 11.017 1.847 0.523 0.608 0.889 0.667 CB 1.326 10 residues pruned to eliminate duplicates Z: 14 17.072 2.037 0.712 0.662 0.846 0.385 CB 1.381 14 residues pruned to eliminate duplicates Z: 17 15.198 1.985 0.572 0.608 0.938 0.438 CB 1.171 17 residues pruned to eliminate duplicates Z: 7 7.355 1.801 0.734 0.429 0.667 0.333 N 1.552 7 residues pruned to eliminate duplicates Z: 11 17.041 2.165 0.203 0.810 1.000 0.800 CB 1.580 12 residues pruned to eliminate duplicates Z: 14 19.307 1.962 0.536 0.854 0.923 0.615 CB 1.422 14 residues pruned to eliminate duplicates Z: 24 20.381 2.066 0.342 0.648 0.913 0.565 CB 1.462 24 residues pruned to eliminate duplicates Z: 23 19.919 2.126 0.277 0.700 0.909 0.591 CB 1.434 23 residues pruned to eliminate duplicates Z: 23 18.030 2.112 0.170 0.645 0.909 0.591 CB 1.494 23 residues pruned to eliminate duplicates Z: 17 18.291 2.161 0.208 0.675 1.000 0.688 CB 1.490 17 residues pruned to eliminate duplicates Z: 18 17.696 2.204 0.296 0.615 0.882 0.647 N 1.528 18 residues pruned to eliminate duplicates Z: 13 20.100 2.254 0.324 0.696 1.000 0.500 CB 1.625 13 residues pruned to eliminate duplicates Z: 20 20.092 2.196 0.381 0.712 0.895 0.474 CB 1.403 20 residues pruned to eliminate duplicates Z: 21 21.253 2.221 0.314 0.706 0.950 0.600 CB 1.422 21 residues pruned to eliminate duplicates Z: 20 17.974 2.164 0.409 0.541 0.895 0.526 CB 1.452 20 residues pruned to eliminate duplicates Z: 20 23.070 2.226 0.559 0.735 0.842 0.579 CB 1.466 20 residues pruned to eliminate duplicates Z: 19 18.849 2.177 0.389 0.592 0.944 0.500 CB 1.424 19 residues pruned to eliminate duplicates Z: 22 16.254 2.060 0.433 0.633 0.857 0.429 CB 1.238 22 residues pruned to eliminate duplicates Z: 20 20.705 2.188 0.503 0.593 0.947 0.526 CB 1.395 20 residues pruned to eliminate duplicates Z: 18 21.837 2.210 0.556 0.678 0.882 0.529 CB 1.481 18 residues pruned to eliminate duplicates Z: 7 8.015 1.514 1.238 0.335 1.000 0.500 N 1.156 Z: 13 12.504 2.104 0.483 0.545 0.833 0.500 CB 1.328 20 residues pruned to eliminate duplicates Z: 19 17.542 2.010 0.492 0.628 0.833 0.611 CB 1.466 19 residues pruned to eliminate duplicates Z: 8 7.968 1.974 0.187 0.848 0.714 0.571 N 1.335 7 residues pruned to eliminate duplicates Z: 10 17.406 1.939 0.695 0.857 1.000 0.667 CB 1.301 12 residues pruned to eliminate duplicates Z: 11 14.293 1.913 0.524 0.844 1.000 0.700 CB 1.153 11 residues pruned to eliminate duplicates Z: 16 10.241 1.775 0.572 0.464 0.733 0.400 CB 1.340 16 residues pruned to eliminate duplicates Z: 9 11.077 1.937 1.024 0.800 0.875 0.750 CB 0.878 9 residues pruned to eliminate duplicates Z: 16 9.342 1.869 0.361 0.540 0.733 0.400 CB 1.244 16 residues pruned to eliminate duplicates Z: 15 7.056 1.747 0.446 0.475 0.714 0.286 CB 1.071 15 residues pruned to eliminate duplicates Z: 21 13.966 1.846 0.576 0.582 0.850 0.400 CB 1.166 19 residues pruned to eliminate duplicates Z: 10 7.302 1.885 0.416 0.639 0.778 0.333 CB 1.029 10 residues pruned to eliminate duplicates Z: 15 11.223 1.844 0.536 0.609 0.857 0.500 CB 1.113 15 residues pruned to eliminate duplicates Z: 10 4.123 1.715 0.754 0.264 0.667 0.222 CB 0.897 10 residues pruned to eliminate duplicates Z: 7 3.227 1.687 0.375 0.393 0.833 0.333 CB 0.763 7 residues pruned to eliminate duplicates Z: 10 8.849 1.786 0.226 0.612 0.889 0.444 CB 1.363 10 residues pruned to eliminate duplicates Z: 9 10.757 1.942 0.493 0.664 0.875 0.375 CB 1.288 9 residues pruned to eliminate duplicates Z: 19 14.561 1.871 0.620 0.608 0.833 0.389 CB 1.227 19 residues pruned to eliminate duplicates Z: 8 12.969 1.904 0.757 0.660 1.000 0.571 CB 1.263 10 residues pruned to eliminate duplicates Z: 11 11.088 1.593 0.279 0.824 1.000 0.700 O 1.300 11 residues pruned to eliminate duplicates Z: 10 19.137 2.326 0.620 0.896 1.000 0.778 CB 1.213 10 residues pruned to eliminate duplicates Z: 7 5.411 1.990 0.838 0.583 0.500 0.333 CB 1.115 7 residues pruned to eliminate duplicates Z: 13 14.106 2.134 0.708 0.634 0.917 0.417 CB 1.075 13 residues pruned to eliminate duplicates Z: 13 17.737 2.258 0.764 0.645 1.000 0.667 CB 1.122 13 residues pruned to eliminate duplicates Z: 15 15.963 2.217 0.808 0.513 0.857 0.429 CB 1.226 15 residues pruned to eliminate duplicates Z: 14 16.278 2.185 0.777 0.574 0.923 0.538 CB 1.173 14 residues pruned to eliminate duplicates Z: 17 14.850 2.122 0.645 0.530 0.938 0.438 CB 1.102 17 residues pruned to eliminate duplicates Z: 25 17.847 2.085 0.680 0.520 0.875 0.417 CB 1.165 25 residues pruned to eliminate duplicates Z: 26 15.078 2.127 0.439 0.463 0.920 0.440 CB 1.112 26 residues pruned to eliminate duplicates Z: 25 20.452 2.164 0.822 0.521 0.875 0.583 CB 1.186 25 residues pruned to eliminate duplicates Z: 25 20.137 2.159 0.834 0.532 0.875 0.583 CB 1.150 25 residues pruned to eliminate duplicates Z: 24 21.228 2.153 0.729 0.516 0.957 0.522 CB 1.224 24 residues pruned to eliminate duplicates Z: 24 22.289 2.177 0.625 0.561 1.000 0.565 CB 1.238 24 residues pruned to eliminate duplicates 8 1.972 1.615 0.192 0.310 0.429 0.429 CB 1.116 ? Z: 6 6.020 1.782 0.267 0.398 1.000 0.200 CA 1.328 6 residues pruned to eliminate duplicates Z: 25 16.948 2.128 0.512 0.483 0.917 0.333 CB 1.193 25 residues pruned to eliminate duplicates Z: 28 18.289 2.104 0.602 0.478 0.852 0.407 CB 1.253 28 residues pruned to eliminate duplicates Z: 14 10.905 1.983 0.465 0.381 0.846 0.308 CB 1.396 14 residues pruned to eliminate duplicates Z: 15 11.158 2.008 0.473 0.480 0.857 0.357 CB 1.201 15 residues pruned to eliminate duplicates Z: 6 4.814 1.744 0.747 0.448 0.800 0.200 CA 0.932 6 residues pruned to eliminate duplicates 390 residues left after pruning, divided into chains as follows: A: 7 B: 15 C: 10 D: 7 E: 6 F: 21 G: 6 H: 8 I: 15 J: 14 K: 9 L: 15 M: 10 N: 31 O: 14 P: 24 Q: 8 R: 16 S: 20 T: 13 U: 17 V: 22 W: 22 X: 20 Y: 28 Z: 12 CC for partial structure against native data = 21.02 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.594, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.740, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.738, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.737, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.734, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.724, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.721, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3273 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 655 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 35.361 2.098 0.883 0.896 1.000 0.833 CB 1.511 B: 17 22.314 2.194 0.439 0.917 0.938 0.750 CB 1.330 17 residues pruned to eliminate duplicates C: 19 33.598 2.126 0.622 0.914 1.000 0.778 CB 1.624 19 residues pruned to eliminate duplicates D: 21 28.846 2.046 0.734 0.888 0.900 0.800 CB 1.456 E: 9 8.348 1.955 0.182 0.464 1.000 0.500 CB 1.324 F: 11 18.045 2.055 0.633 0.844 0.900 0.700 CB 1.406 G: 8 14.708 2.284 0.887 0.887 0.857 0.857 CB 1.084 H: 16 9.128 1.909 0.466 0.395 0.867 0.533 CB 1.086 I: 11 18.384 2.092 0.653 0.860 1.000 0.600 CB 1.236 11 residues pruned to eliminate duplicates J: 12 11.018 2.015 0.320 0.509 0.818 0.545 CB 1.513 K: 7 5.274 1.789 0.327 0.373 0.833 0.333 N 1.247 L: 23 32.700 1.952 0.719 0.867 1.000 0.636 N 1.519 21 residues pruned to eliminate duplicates M: 8 9.816 2.081 0.324 0.619 1.000 0.714 CB 1.204 N: 9 21.028 2.198 0.833 0.811 1.000 0.750 N 1.408 9 residues pruned to eliminate duplicates O: 23 27.057 1.992 0.501 0.907 1.000 0.909 CB 1.371 19 residues pruned to eliminate duplicates P: 11 10.444 1.919 0.042 0.846 1.000 0.800 CB 1.227 11 residues pruned to eliminate duplicates Q: 14 11.988 1.859 0.380 0.438 1.000 0.769 CB 1.382 14 residues pruned to eliminate duplicates R: 9 9.675 1.821 0.659 0.756 0.750 0.500 O 1.202 S: 8 6.663 2.054 -0.002 0.474 1.000 0.571 CB 1.262 8 residues pruned to eliminate duplicates T: 20 18.080 2.175 0.470 0.591 0.842 0.579 CB 1.413 12 residues pruned to eliminate duplicates U: 21 28.931 2.041 0.707 0.891 1.000 0.650 CB 1.335 22 residues pruned to eliminate duplicates V: 13 8.459 1.927 0.238 0.335 0.917 0.500 CB 1.337 9 residues pruned to eliminate duplicates W: 12 4.881 1.618 0.273 0.390 0.818 0.545 CB 0.982 7 residues pruned to eliminate duplicates X: 10 21.386 2.118 0.339 0.886 1.000 0.889 CB 1.813 10 residues pruned to eliminate duplicates Y: 13 22.985 1.932 0.773 0.821 1.000 0.667 N 1.467 13 residues pruned to eliminate duplicates Z: 7 4.201 2.038 -0.033 0.720 0.833 0.667 CB 0.856 Z: 8 12.044 2.096 0.648 0.658 1.000 0.714 CB 1.138 8 residues pruned to eliminate duplicates Z: 6 5.485 1.805 0.538 0.299 0.800 0.600 CB 1.383 Z: 23 27.108 1.947 0.454 0.870 1.000 0.864 CB 1.491 23 residues pruned to eliminate duplicates Z: 19 18.591 2.189 0.402 0.720 0.889 0.611 CB 1.316 19 residues pruned to eliminate duplicates Z: 7 3.984 1.405 0.684 0.663 0.833 0.667 N 0.709 Z: 12 7.416 1.820 0.343 0.424 0.636 0.273 CB 1.556 Z: 6 7.137 1.883 0.746 0.782 1.000 0.800 CB 0.757 Z: 14 8.941 1.825 0.444 0.399 0.846 0.692 N 1.237 13 residues pruned to eliminate duplicates Z: 19 20.820 2.036 0.446 0.852 0.889 0.722 CB 1.387 19 residues pruned to eliminate duplicates Z: 18 22.426 2.019 0.668 0.836 0.882 0.647 CB 1.369 18 residues pruned to eliminate duplicates Z: 10 6.601 1.775 0.163 0.558 0.889 0.444 CB 1.134 Z: 8 15.722 2.254 0.416 0.881 1.000 0.714 CB 1.348 8 residues pruned to eliminate duplicates Z: 9 11.195 1.951 0.490 0.864 0.750 0.625 CB 1.331 9 residues pruned to eliminate duplicates Z: 9 13.984 1.680 0.579 0.860 1.000 0.875 CB 1.370 Z: 9 4.351 1.896 0.544 0.294 0.750 0.375 CB 0.883 Z: 10 5.872 1.868 0.346 0.525 0.778 0.444 CB 0.976 Z: 12 9.490 1.857 0.297 0.417 0.909 0.273 CA 1.424 15 residues pruned to eliminate duplicates Z: 17 7.773 1.867 0.133 0.349 0.750 0.500 CB 1.443 13 residues pruned to eliminate duplicates Z: 8 10.719 1.768 0.421 0.828 1.000 0.857 CB 1.214 Z: 15 10.071 1.941 0.142 0.536 0.857 0.643 CB 1.368 14 residues pruned to eliminate duplicates Z: 8 6.205 1.827 0.438 0.726 1.000 0.429 CB 0.728 Z: 14 10.924 1.618 0.237 0.847 0.923 0.769 N 1.218 8 residues pruned to eliminate duplicates Z: 7 5.653 2.070 -0.171 0.740 1.000 0.833 CB 1.085 Z: 7 14.209 1.737 1.107 0.859 1.000 0.833 CB 1.167 7 residues pruned to eliminate duplicates Z: 21 21.537 1.999 0.237 0.894 1.000 0.900 CB 1.397 21 residues pruned to eliminate duplicates Z: 6 6.797 1.868 -0.204 0.865 1.000 0.800 CB 1.496 Z: 14 6.470 1.885 0.308 0.322 0.692 0.231 CB 1.278 10 residues pruned to eliminate duplicates Z: 11 10.885 1.655 0.962 0.741 0.900 0.400 CB 0.949 Z: 16 10.696 1.780 0.404 0.432 0.867 0.533 CB 1.368 Z: 6 2.258 1.461 0.049 0.468 0.600 0.400 O 1.134 Z: 10 15.264 2.181 0.509 0.782 1.000 0.778 CB 1.205 8 residues pruned to eliminate duplicates Z: 8 7.815 1.818 0.454 0.694 0.857 0.714 CB 1.092 Z: 10 5.561 1.717 0.365 0.408 0.778 0.333 CB 1.120 Z: 19 17.723 2.145 0.343 0.646 0.889 0.611 CB 1.423 19 residues pruned to eliminate duplicates Z: 13 18.334 1.947 0.691 0.762 0.917 0.583 CB 1.389 13 residues pruned to eliminate duplicates Z: 7 7.025 1.648 0.707 0.756 0.667 0.667 CB 1.217 7 residues pruned to eliminate duplicates Z: 16 19.236 1.900 0.578 0.721 0.933 0.533 CB 1.454 16 residues pruned to eliminate duplicates Z: 6 4.262 1.658 -0.090 0.652 1.000 0.400 CB 1.097 Z: 7 6.799 1.493 0.503 0.635 1.000 0.667 CB 1.089 Z: 6 10.282 1.850 0.341 0.825 1.000 0.400 CB 1.398 Z: 14 10.385 1.844 0.424 0.396 0.846 0.462 CB 1.447 13 residues pruned to eliminate duplicates Z: 11 17.432 1.939 0.839 0.813 0.900 0.800 N 1.309 11 residues pruned to eliminate duplicates Z: 6 4.513 1.573 -0.087 0.657 1.000 0.600 CB 1.215 Z: 17 29.850 2.238 0.501 0.942 1.000 1.000 CB 1.541 17 residues pruned to eliminate duplicates Z: 19 29.339 2.104 0.702 0.918 0.944 0.667 CB 1.442 19 residues pruned to eliminate duplicates Z: 19 20.042 2.062 0.804 0.874 0.833 0.611 CB 1.110 19 residues pruned to eliminate duplicates Z: 11 9.331 2.066 0.093 0.478 1.000 0.400 CB 1.337 11 residues pruned to eliminate duplicates Z: 8 3.449 1.523 0.075 0.281 0.857 0.714 CB 1.189 Z: 9 3.322 1.554 0.427 0.187 0.750 0.625 N 1.028 Z: 15 11.768 1.764 0.258 0.826 0.929 0.571 CB 1.151 Z: 15 13.518 1.659 0.507 0.851 1.000 0.857 CB 1.069 15 residues pruned to eliminate duplicates Z: 25 16.468 1.961 0.537 0.543 0.792 0.542 CB 1.351 26 residues pruned to eliminate duplicates Z: 8 4.836 1.793 0.259 0.617 0.714 0.429 CB 1.015 Z: 17 27.322 2.057 0.546 0.876 0.938 0.688 CB 1.665 17 residues pruned to eliminate duplicates Z: 6 5.191 1.858 0.602 0.349 0.600 0.600 N 1.531 Z: 12 11.801 1.958 0.608 0.598 0.909 0.636 CB 1.132 14 residues pruned to eliminate duplicates Z: 8 14.069 1.791 0.684 0.885 0.857 0.857 CB 1.485 7 1.801 1.589 0.739 0.661 0.500 0.500 CB 0.458 ? Z: 8 12.780 1.999 0.386 0.888 1.000 1.000 CB 1.256 7 residues pruned to eliminate duplicates Z: 16 9.490 1.720 0.001 0.812 0.933 0.733 CB 1.162 13 residues pruned to eliminate duplicates Z: 14 9.420 1.535 0.306 0.827 0.923 0.769 CB 1.064 14 residues pruned to eliminate duplicates Z: 18 18.835 2.179 0.316 0.694 1.000 0.588 CB 1.334 18 residues pruned to eliminate duplicates Z: 6 4.789 1.792 0.377 0.474 1.000 0.600 CB 0.891 Z: 11 15.606 2.000 0.347 0.869 0.900 0.800 CB 1.487 11 residues pruned to eliminate duplicates Z: 17 9.311 1.928 0.513 0.455 0.750 0.500 CB 1.115 19 residues pruned to eliminate duplicates Z: 6 3.814 1.513 -0.202 0.662 1.000 0.600 CB 1.216 Z: 11 20.667 1.926 0.829 0.865 0.900 0.800 CB 1.510 8 residues pruned to eliminate duplicates Z: 6 5.245 1.608 0.202 0.347 1.000 0.400 CB 1.433 Z: 6 6.856 1.843 0.319 0.679 1.000 0.400 CB 1.070 9 residues pruned to eliminate duplicates Z: 8 2.882 1.815 0.372 0.146 0.571 0.286 CB 1.185 Z: 8 7.400 2.021 -0.048 0.697 1.000 0.857 CB 1.214 11 residues pruned to eliminate duplicates Z: 8 6.602 1.722 0.635 0.824 1.000 0.857 CB 0.669 Z: 9 2.944 1.763 0.152 0.253 0.625 0.500 CB 1.089 9 residues pruned to eliminate duplicates Z: 6 7.828 1.932 -0.044 0.722 1.000 0.600 CB 1.551 7 residues pruned to eliminate duplicates Z: 11 13.870 2.122 0.188 0.856 1.000 0.900 CB 1.283 11 residues pruned to eliminate duplicates Z: 7 8.890 1.883 0.537 0.827 1.000 0.667 CB 0.946 7 residues pruned to eliminate duplicates Z: 14 8.947 1.725 0.226 0.627 0.846 0.615 CB 1.231 Z: 14 9.880 1.862 0.342 0.405 0.923 0.769 CB 1.312 14 residues pruned to eliminate duplicates Z: 11 8.221 1.790 0.303 0.808 0.900 0.600 CB 0.947 11 residues pruned to eliminate duplicates Z: 10 11.563 1.918 0.441 0.825 0.889 0.667 CB 1.184 10 residues pruned to eliminate duplicates Z: 16 7.630 1.687 0.249 0.431 0.867 0.467 CB 1.158 9 residues pruned to eliminate duplicates Z: 9 7.955 1.932 0.616 0.713 1.000 0.875 CB 0.743 10 residues pruned to eliminate duplicates Z: 25 14.255 1.861 0.586 0.539 0.875 0.458 CB 1.084 7 residues pruned to eliminate duplicates Z: 6 4.027 1.489 0.210 0.460 1.000 0.600 CB 1.041 Z: 14 12.789 1.914 0.599 0.484 0.846 0.615 CB 1.392 13 residues pruned to eliminate duplicates Z: 10 9.691 1.739 0.754 0.345 0.889 0.556 N 1.410 Z: 10 8.813 1.755 0.201 0.800 0.889 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 10 12.775 1.580 0.709 0.722 1.000 0.444 CB 1.290 9 residues pruned to eliminate duplicates Z: 7 4.320 1.374 0.791 0.667 0.833 0.500 CB 0.737 Z: 7 4.072 1.423 0.716 0.573 1.000 0.500 N 0.635 Z: 22 23.806 1.876 0.871 0.831 0.905 0.381 CB 1.229 22 residues pruned to eliminate duplicates Z: 11 13.606 1.699 0.675 0.891 1.000 0.800 CB 1.087 13 residues pruned to eliminate duplicates Z: 7 10.612 1.644 0.730 0.809 1.000 0.500 CB 1.164 Z: 10 14.583 1.956 0.526 0.829 0.889 0.778 CB 1.379 10 residues pruned to eliminate duplicates Z: 8 3.350 1.568 0.713 0.298 0.571 0.286 N 1.034 Z: 11 8.394 1.867 0.705 0.682 0.900 0.600 CB 0.784 Z: 12 12.815 1.897 0.366 0.797 1.000 0.636 CB 1.150 9 residues pruned to eliminate duplicates Z: 6 2.028 1.173 1.108 0.278 0.800 0.400 N 0.589 Z: 6 4.639 1.839 0.955 0.588 0.600 0.400 CB 0.884 Z: 7 9.608 1.979 -0.086 0.802 1.000 0.667 CB 1.666 6 residues pruned to eliminate duplicates Z: 8 2.297 1.419 0.263 0.251 0.714 0.286 CB 0.904 Z: 6 2.043 1.765 0.414 0.360 0.600 0.400 CB 0.710 Z: 12 18.220 1.748 0.747 0.845 1.000 0.818 CB 1.337 12 residues pruned to eliminate duplicates Z: 8 3.617 1.484 0.655 0.234 0.714 0.429 CB 1.062 Z: 9 14.159 1.768 0.584 0.861 1.000 0.875 CB 1.314 9 residues pruned to eliminate duplicates Z: 7 7.048 1.770 0.555 0.557 0.833 0.333 N 1.186 5 residues pruned to eliminate duplicates Z: 12 10.346 1.657 0.178 0.868 1.000 0.909 CB 1.169 12 residues pruned to eliminate duplicates Z: 6 3.665 1.698 0.330 0.455 0.800 0.600 CB 0.951 Z: 20 27.091 2.116 0.440 0.908 1.000 0.947 CB 1.448 20 residues pruned to eliminate duplicates Z: 7 3.482 1.664 0.092 0.443 0.833 0.500 CB 0.996 Z: 10 4.443 1.525 0.384 0.359 0.778 0.667 CB 1.050 Z: 22 14.190 1.588 0.606 0.570 0.952 0.524 CB 1.192 14 residues pruned to eliminate duplicates Z: 12 6.541 1.512 0.196 0.547 0.909 0.727 CB 1.146 Z: 7 11.097 1.952 0.795 0.408 0.833 0.500 CB 1.708 7 residues pruned to eliminate duplicates Z: 15 13.693 1.717 0.583 0.887 1.000 0.786 CB 0.971 15 residues pruned to eliminate duplicates Z: 14 13.950 1.797 0.279 0.861 1.000 0.692 CB 1.236 14 residues pruned to eliminate duplicates Z: 6 5.777 1.897 0.026 0.874 1.000 1.000 CB 0.965 6 residues pruned to eliminate duplicates Z: 6 4.039 1.484 0.355 0.803 0.800 0.600 CB 0.862 Z: 8 3.791 1.385 0.535 0.407 0.857 0.286 O 0.867 5 residues pruned to eliminate duplicates Z: 14 7.970 1.565 1.027 0.430 0.769 0.385 CB 0.974 Z: 6 2.807 1.684 0.152 0.479 0.800 0.400 CB 0.827 Z: 9 3.341 1.659 0.481 0.846 0.875 0.625 CB 0.408 9 residues pruned to eliminate duplicates Z: 6 14.643 2.281 0.594 0.877 1.000 1.000 CB 1.308 Z: 9 9.001 2.017 0.332 0.508 0.875 0.625 CB 1.344 10 residues pruned to eliminate duplicates 9 1.849 1.559 0.199 0.207 0.750 0.625 CB 0.659 ? Z: 8 4.105 1.811 0.344 0.490 0.571 0.429 CB 1.127 8 residues pruned to eliminate duplicates 6 1.456 1.733 0.919 0.100 0.400 0.200 CB 0.816 ? Z: 7 2.691 1.662 0.220 0.457 0.833 0.500 CB 0.679 12 residues pruned to eliminate duplicates Z: 8 2.950 1.375 0.278 0.412 0.714 0.286 N 0.974 Z: 10 9.054 1.716 0.393 0.580 0.889 0.444 N 1.316 10 residues pruned to eliminate duplicates Z: 9 4.544 1.465 0.043 0.560 0.875 0.500 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 4.983 1.493 0.893 0.461 1.000 1.000 CB 0.820 Z: 12 13.213 2.033 0.447 0.503 0.818 0.727 CB 1.649 13 residues pruned to eliminate duplicates Z: 6 3.069 1.743 0.112 0.390 1.000 0.400 CB 0.796 Z: 11 11.702 1.885 0.646 0.653 0.700 0.400 CB 1.479 11 residues pruned to eliminate duplicates Z: 6 5.266 1.398 0.404 0.847 1.000 1.000 CB 0.890 Z: 7 4.882 1.637 0.408 0.249 0.833 0.500 CB 1.385 Z: 9 11.530 1.944 0.728 0.626 0.750 0.625 CB 1.437 Z: 9 3.401 1.611 0.172 0.486 0.875 0.750 CB 0.739 9 residues pruned to eliminate duplicates Z: 6 3.403 1.544 0.145 0.530 0.800 0.400 N 1.044 Z: 9 2.799 1.482 0.264 0.391 0.875 0.500 CB 0.678 Z: 23 20.262 2.048 0.757 0.561 0.909 0.545 CB 1.244 22 residues pruned to eliminate duplicates Z: 16 24.714 2.017 0.638 0.791 1.000 0.800 CB 1.496 16 residues pruned to eliminate duplicates Z: 7 5.484 1.642 1.100 0.317 0.667 0.167 N 1.192 Z: 6 2.267 1.301 0.586 0.438 0.600 0.200 O 0.873 Z: 10 3.703 1.376 0.368 0.347 0.778 0.556 O 0.995 8 residues pruned to eliminate duplicates Z: 6 2.660 1.337 0.635 0.523 0.800 0.600 CB 0.665 Z: 9 2.417 1.321 0.188 0.459 0.750 0.375 CB 0.758 7 residues pruned to eliminate duplicates Z: 8 7.234 1.671 0.794 0.781 1.000 0.571 CB 0.712 Z: 6 4.507 1.563 -0.206 0.811 1.000 0.800 CB 1.239 6 residues pruned to eliminate duplicates 6 1.551 1.343 0.143 0.438 0.600 0.400 CB 0.803 ? 6 1.283 1.439 0.276 0.290 0.600 0.400 CB 0.659 ? Z: 10 5.359 1.831 0.351 0.804 0.889 0.778 CB 0.623 10 residues pruned to eliminate duplicates Z: 6 3.794 1.476 0.392 0.750 1.000 0.600 CB 0.661 Z: 9 10.252 1.621 0.482 0.737 1.000 0.625 N 1.220 Z: 7 3.536 1.383 0.390 0.500 0.833 0.500 N 0.901 Z: 8 4.674 1.648 0.543 0.352 0.857 0.714 CB 0.951 9 residues pruned to eliminate duplicates Z: 12 9.672 1.920 0.229 0.316 1.000 0.727 CB 1.515 12 residues pruned to eliminate duplicates Z: 9 7.611 1.936 0.479 0.598 0.875 0.625 CB 0.978 9 residues pruned to eliminate duplicates Z: 7 4.200 1.245 0.697 0.671 0.667 0.500 O 1.039 Z: 7 3.517 1.558 -0.118 0.545 0.833 0.833 O 1.200 Z: 14 27.240 2.085 0.628 0.814 1.000 0.615 CA 1.694 23 residues pruned to eliminate duplicates Z: 6 4.271 1.326 0.314 0.778 0.800 0.600 CB 1.072 Z: 6 3.296 1.652 0.026 0.828 0.800 0.800 CB 0.818 7 1.929 1.563 0.291 0.083 0.667 0.167 CB 1.003 ? Z: 6 3.434 1.356 0.438 0.366 1.000 0.400 CB 0.910 Z: 11 4.262 1.490 0.082 0.392 0.800 0.500 O 1.173 11 residues pruned to eliminate duplicates Z: 6 2.935 1.403 0.241 0.314 0.800 0.200 CB 1.158 6 1.581 1.140 0.189 0.487 0.800 0.600 N 0.661 ? Z: 15 5.713 1.552 0.302 0.338 0.786 0.571 CB 1.149 15 residues pruned to eliminate duplicates Z: 7 2.138 1.445 0.285 0.279 0.833 0.333 CB 0.724 Z: 23 23.231 1.901 0.580 0.867 0.955 0.727 CB 1.263 23 residues pruned to eliminate duplicates Z: 7 3.130 1.403 0.531 0.253 0.667 0.333 N 1.185 Z: 7 3.251 1.841 0.408 0.859 1.000 0.667 CB 0.377 7 residues pruned to eliminate duplicates Z: 6 2.664 1.344 0.338 0.298 0.800 0.400 CB 1.037 Z: 8 2.377 1.459 0.206 0.308 0.857 0.286 CB 0.737 Z: 15 12.276 1.835 0.958 0.512 0.714 0.214 CB 1.263 15 residues pruned to eliminate duplicates Z: 8 3.317 1.306 0.410 0.377 0.857 0.571 CB 0.905 Z: 6 4.076 1.490 0.499 0.549 1.000 0.800 CB 0.778 6 1.999 1.695 0.871 0.477 0.800 0.600 CB 0.361 ? Z: 12 5.322 1.697 0.323 0.288 0.727 0.727 N 1.248 18 residues pruned to eliminate duplicates Z: 7 6.184 1.551 -0.052 0.853 1.000 0.833 CA 1.270 6 residues pruned to eliminate duplicates Z: 6 2.322 1.698 0.660 0.421 1.000 0.600 CB 0.400 6 residues pruned to eliminate duplicates Z: 10 4.343 1.408 0.163 0.414 0.889 0.667 CB 1.088 10 residues pruned to eliminate duplicates Z: 6 4.111 1.317 0.230 0.765 1.000 0.600 O 0.898 Z: 12 12.848 1.839 0.730 0.560 0.818 0.727 CB 1.404 12 residues pruned to eliminate duplicates Z: 7 2.396 1.401 0.356 0.222 0.833 0.333 CB 0.856 Z: 9 3.928 1.671 0.494 0.191 0.625 0.375 N 1.288 Z: 8 2.895 1.194 0.212 0.339 0.857 0.429 CB 1.052 Z: 10 12.119 1.849 0.359 0.664 1.000 0.556 N 1.381 9 residues pruned to eliminate duplicates Z: 10 8.506 1.685 0.152 0.561 1.000 0.556 CB 1.378 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.134 1.854 0.056 0.404 0.600 0.600 O 1.320 Z: 6 6.775 1.599 0.406 0.478 1.000 0.800 N 1.378 Z: 7 3.246 1.417 0.408 0.344 0.833 0.333 CB 0.944 Z: 6 2.924 1.130 0.947 0.527 0.800 0.600 O 0.723 6 residues pruned to eliminate duplicates Z: 9 3.886 1.552 0.463 0.355 1.000 0.250 CB 0.707 6 residues pruned to eliminate duplicates Z: 7 2.898 1.211 0.697 0.374 0.833 0.667 O 0.791 Z: 7 3.982 1.536 0.474 0.344 1.000 0.500 CB 0.850 7 residues pruned to eliminate duplicates Z: 12 7.320 1.978 0.128 0.392 0.727 0.455 N 1.526 12 residues pruned to eliminate duplicates Z: 14 10.539 1.934 0.301 0.397 0.846 0.538 CB 1.530 13 residues pruned to eliminate duplicates Z: 6 3.195 1.618 0.398 0.459 0.600 0.400 O 1.098 6 residues pruned to eliminate duplicates Z: 12 11.872 1.961 0.429 0.446 1.000 0.727 CB 1.350 15 residues pruned to eliminate duplicates Z: 6 3.313 1.445 0.253 0.619 0.800 0.400 CB 0.914 5 residues pruned to eliminate duplicates Z: 6 3.528 1.639 0.430 0.246 0.800 0.400 N 1.128 4 residues pruned to eliminate duplicates Z: 6 3.939 1.295 0.301 0.603 1.000 0.600 N 0.947 Z: 7 3.114 1.305 0.386 0.721 1.000 0.667 CB 0.575 6 residues pruned to eliminate duplicates Z: 6 2.006 1.516 0.345 0.277 0.600 0.200 CA 0.944 6 residues pruned to eliminate duplicates Z: 8 8.245 1.831 0.701 0.409 0.857 0.143 CB 1.285 6 residues pruned to eliminate duplicates Z: 6 8.490 1.770 1.327 0.530 0.800 0.400 N 1.119 7 residues pruned to eliminate duplicates Z: 8 5.994 1.604 0.859 0.538 0.857 0.857 CB 0.854 8 residues pruned to eliminate duplicates Z: 6 4.762 1.827 0.878 0.366 0.800 0.600 CB 0.895 6 residues pruned to eliminate duplicates Z: 16 14.648 1.763 0.460 0.726 0.933 0.600 CB 1.284 16 residues pruned to eliminate duplicates Z: 6 5.320 1.562 0.347 0.420 1.000 0.800 N 1.229 6 residues pruned to eliminate duplicates Z: 17 15.546 1.778 0.461 0.751 1.000 0.875 CB 1.196 17 residues pruned to eliminate duplicates Z: 16 14.259 1.792 0.499 0.685 0.933 0.600 CB 1.240 16 residues pruned to eliminate duplicates Z: 19 13.813 1.733 0.361 0.601 0.944 0.500 CB 1.328 19 residues pruned to eliminate duplicates Z: 14 13.028 1.779 0.420 0.669 0.923 0.615 CB 1.325 14 residues pruned to eliminate duplicates Z: 15 16.006 1.822 0.570 0.660 0.929 0.643 CB 1.388 15 residues pruned to eliminate duplicates Z: 13 15.725 1.847 0.597 0.712 0.917 0.750 CB 1.385 21 residues pruned to eliminate duplicates Z: 8 11.300 1.768 1.023 0.573 0.857 0.429 CB 1.299 Z: 9 10.456 1.763 0.721 0.690 0.750 0.500 N 1.366 9 residues pruned to eliminate duplicates Z: 11 21.133 1.985 0.779 0.824 1.000 0.800 CB 1.429 17 residues pruned to eliminate duplicates Z: 7 7.214 1.718 0.810 0.518 0.833 0.167 N 1.117 7 residues pruned to eliminate duplicates Z: 18 10.700 1.697 0.522 0.449 0.941 0.294 CB 1.124 9 residues pruned to eliminate duplicates Z: 13 21.141 1.881 0.928 0.770 1.000 0.500 CB 1.325 13 residues pruned to eliminate duplicates Z: 11 11.843 1.796 0.866 0.742 0.900 0.800 CB 0.999 11 residues pruned to eliminate duplicates Z: 10 9.101 1.800 0.693 0.609 0.889 0.444 CB 1.010 10 residues pruned to eliminate duplicates Z: 9 15.061 1.972 0.973 0.698 1.000 0.625 CB 1.142 9 residues pruned to eliminate duplicates Z: 6 7.175 1.847 0.997 0.383 0.800 0.200 CB 1.231 6 residues pruned to eliminate duplicates Z: 6 7.763 1.828 0.731 0.512 1.000 0.600 CB 1.084 6 residues pruned to eliminate duplicates Z: 6 7.906 1.546 1.031 0.565 0.800 0.800 O 1.321 6 residues pruned to eliminate duplicates Z: 6 3.713 1.759 0.036 0.661 0.800 0.800 CB 0.981 6 residues pruned to eliminate duplicates Z: 6 4.729 1.963 0.135 0.481 0.800 0.600 CB 1.210 6 residues pruned to eliminate duplicates Z: 9 7.859 1.716 0.517 0.557 0.750 0.625 CB 1.346 6 residues pruned to eliminate duplicates Z: 6 8.695 1.917 0.516 0.743 1.000 0.200 CB 1.076 6 residues pruned to eliminate duplicates Z: 24 7.390 1.556 0.391 0.400 0.826 0.304 CB 0.957 42 residues pruned to eliminate duplicates Z: 7 5.594 1.635 0.301 0.460 0.833 0.333 CB 1.343 Z: 11 9.288 1.646 0.240 0.895 1.000 0.900 CB 1.032 12 residues pruned to eliminate duplicates Z: 10 10.117 1.727 0.596 0.823 0.889 0.556 CB 1.040 10 residues pruned to eliminate duplicates Z: 12 9.170 1.781 0.397 0.721 0.909 0.727 CB 1.001 12 residues pruned to eliminate duplicates Z: 10 8.453 1.731 0.387 0.741 0.889 0.778 CB 1.064 10 residues pruned to eliminate duplicates Z: 10 10.350 1.715 0.647 0.656 0.889 0.667 CB 1.189 10 residues pruned to eliminate duplicates Z: 11 5.793 1.758 0.567 0.484 0.700 0.300 CB 0.966 11 residues pruned to eliminate duplicates Z: 8 5.124 1.844 0.424 0.474 0.714 0.571 CB 1.061 8 residues pruned to eliminate duplicates Z: 6 8.473 1.872 0.406 0.656 1.000 0.600 N 1.245 6 residues pruned to eliminate duplicates Z: 8 10.306 1.770 0.328 0.794 1.000 0.286 CB 1.281 8 residues pruned to eliminate duplicates Z: 11 11.080 1.624 0.684 0.786 0.900 0.600 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 12.204 1.723 0.369 0.818 1.000 0.500 CB 1.388 9 residues pruned to eliminate duplicates Z: 8 8.317 1.677 0.370 0.845 0.857 0.714 N 1.186 8 residues pruned to eliminate duplicates Z: 8 5.692 1.888 0.089 0.476 0.857 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 9 4.161 1.771 -0.126 0.332 0.875 0.750 N 1.304 9 residues pruned to eliminate duplicates Z: 6 5.074 1.917 -0.073 0.405 1.000 0.600 CB 1.411 6 residues pruned to eliminate duplicates Z: 9 4.793 1.829 0.047 0.386 0.875 0.500 CB 1.141 9 residues pruned to eliminate duplicates Z: 14 5.437 1.694 0.048 0.417 0.769 0.462 CB 1.205 14 residues pruned to eliminate duplicates Z: 10 5.294 1.855 0.026 0.391 0.889 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 23 11.124 1.865 0.459 0.466 0.818 0.455 CB 1.102 24 residues pruned to eliminate duplicates Z: 7 8.045 1.850 0.203 0.718 0.833 0.667 CB 1.453 Z: 8 6.898 1.538 0.647 0.853 0.714 0.714 O 1.065 15 residues pruned to eliminate duplicates Z: 12 8.929 1.711 0.759 0.721 0.727 0.636 CB 1.007 23 residues pruned to eliminate duplicates Z: 10 8.362 1.878 0.351 0.552 0.778 0.667 CB 1.343 10 residues pruned to eliminate duplicates Z: 11 8.399 1.838 0.477 0.527 0.700 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 12 9.847 1.766 0.881 0.729 0.727 0.364 CB 1.000 12 residues pruned to eliminate duplicates Z: 11 7.791 1.874 0.952 0.399 0.600 0.400 CB 1.248 11 residues pruned to eliminate duplicates Z: 11 7.223 1.823 0.928 0.363 0.600 0.400 CB 1.256 11 residues pruned to eliminate duplicates Z: 11 4.525 1.730 0.635 0.384 0.500 0.200 N 1.145 Z: 12 13.152 1.878 0.778 0.794 0.909 0.545 CB 1.010 23 residues pruned to eliminate duplicates Z: 12 8.034 1.786 0.390 0.573 0.727 0.182 CB 1.251 12 residues pruned to eliminate duplicates Z: 7 6.168 1.848 1.249 0.606 0.667 0.500 CB 0.822 Z: 11 6.576 1.490 0.263 0.615 0.800 0.600 N 1.238 11 residues pruned to eliminate duplicates Z: 7 7.936 1.953 0.669 0.459 0.667 0.333 N 1.555 7 residues pruned to eliminate duplicates Z: 10 9.020 2.015 0.268 0.481 0.889 0.444 CB 1.350 10 residues pruned to eliminate duplicates Z: 21 14.593 1.836 0.512 0.469 0.950 0.650 CB 1.277 17 residues pruned to eliminate duplicates Z: 6 8.871 1.601 1.156 0.597 1.000 0.800 CA 1.048 6 residues pruned to eliminate duplicates Z: 17 12.841 1.909 0.420 0.593 0.875 0.625 CB 1.238 17 residues pruned to eliminate duplicates Z: 21 10.039 1.789 0.329 0.418 0.850 0.550 CB 1.210 21 residues pruned to eliminate duplicates Z: 14 14.298 1.892 0.589 0.648 0.923 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 19 10.157 1.823 0.376 0.438 0.833 0.500 CB 1.221 19 residues pruned to eliminate duplicates Z: 17 9.671 1.924 0.447 0.502 0.625 0.562 CB 1.387 17 residues pruned to eliminate duplicates Z: 17 11.617 1.881 0.450 0.472 0.812 0.562 CB 1.349 17 residues pruned to eliminate duplicates Z: 16 12.121 1.847 0.411 0.560 0.867 0.600 CB 1.307 16 residues pruned to eliminate duplicates Z: 17 12.190 1.927 0.387 0.517 0.875 0.688 CB 1.281 17 residues pruned to eliminate duplicates Z: 13 16.450 1.846 0.606 0.787 1.000 0.750 CB 1.244 13 residues pruned to eliminate duplicates Z: 13 13.568 1.859 0.359 0.791 0.917 0.833 CB 1.311 13 residues pruned to eliminate duplicates Z: 12 17.389 1.910 0.477 0.822 1.000 0.818 CB 1.407 12 residues pruned to eliminate duplicates Z: 14 12.933 1.823 0.537 0.739 0.846 0.692 CB 1.221 14 residues pruned to eliminate duplicates Z: 12 13.033 1.924 0.439 0.772 0.818 0.818 CB 1.363 12 residues pruned to eliminate duplicates Z: 12 16.344 1.918 0.640 0.793 0.909 0.818 CB 1.332 12 residues pruned to eliminate duplicates Z: 13 14.986 1.860 0.561 0.745 0.917 0.750 CB 1.305 13 residues pruned to eliminate duplicates Z: 11 17.042 1.933 0.547 0.850 1.000 0.800 CB 1.334 11 residues pruned to eliminate duplicates Z: 17 14.755 1.732 0.785 0.648 0.875 0.688 CB 1.188 17 residues pruned to eliminate duplicates Z: 12 15.323 1.884 0.721 0.806 0.818 0.636 CB 1.334 12 residues pruned to eliminate duplicates Z: 14 16.628 1.784 0.483 0.764 1.000 0.769 CB 1.379 14 residues pruned to eliminate duplicates Z: 14 12.771 1.756 0.528 0.752 0.846 0.692 CB 1.246 14 residues pruned to eliminate duplicates Z: 6 2.709 1.243 0.357 0.506 0.800 0.600 CB 0.893 Z: 7 2.505 1.365 0.563 0.270 0.667 0.333 N 0.934 Z: 8 3.608 1.588 0.333 0.357 0.857 0.571 CB 0.877 Z: 7 5.187 1.710 0.303 0.636 0.833 0.500 N 1.004 7 residues pruned to eliminate duplicates Z: 6 7.068 1.836 0.278 0.615 1.000 0.400 N 1.208 7 residues pruned to eliminate duplicates Z: 6 3.017 1.610 -0.122 0.453 1.000 0.600 N 1.001 6 residues pruned to eliminate duplicates Z: 13 3.959 1.449 0.619 0.228 0.583 0.167 CB 1.148 Z: 6 4.819 1.521 0.452 0.825 0.800 0.800 CB 0.921 8 residues pruned to eliminate duplicates Z: 8 6.751 1.439 0.346 0.867 1.000 0.714 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 3.302 1.438 0.223 0.741 0.800 0.800 CB 0.845 6 residues pruned to eliminate duplicates Z: 6 3.232 1.604 0.238 0.627 0.800 0.200 CB 0.807 Z: 11 13.565 1.954 0.334 0.878 1.000 1.000 CB 1.194 11 residues pruned to eliminate duplicates Z: 8 6.524 1.790 0.867 0.450 0.857 0.429 CB 0.907 8 residues pruned to eliminate duplicates Z: 10 12.410 1.834 0.886 0.588 0.889 0.556 CB 1.236 10 residues pruned to eliminate duplicates Z: 8 6.323 1.873 0.546 0.534 0.857 0.857 CB 0.932 8 residues pruned to eliminate duplicates Z: 16 17.471 1.952 0.683 0.646 1.000 0.600 CB 1.198 29 residues pruned to eliminate duplicates Z: 11 15.036 1.903 0.671 0.849 1.000 0.800 CB 1.109 11 residues pruned to eliminate duplicates Z: 13 9.049 1.881 0.660 0.403 0.917 0.417 CB 1.011 13 residues pruned to eliminate duplicates Z: 17 14.198 1.872 0.565 0.654 1.000 0.625 CB 1.050 17 residues pruned to eliminate duplicates Z: 16 12.358 1.963 0.542 0.681 0.867 0.733 CB 1.030 16 residues pruned to eliminate duplicates Z: 10 9.842 1.927 0.330 0.850 1.000 0.889 CB 0.948 10 residues pruned to eliminate duplicates Z: 7 4.880 1.992 0.619 0.335 0.833 0.333 CB 0.888 7 residues pruned to eliminate duplicates Z: 6 5.809 1.970 0.470 0.358 1.000 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 7 6.725 1.973 0.687 0.291 1.000 0.500 CB 1.042 13 residues pruned to eliminate duplicates Z: 23 26.909 2.002 0.482 0.909 1.000 0.818 CB 1.372 27 residues pruned to eliminate duplicates Z: 23 24.537 1.942 0.550 0.904 1.000 0.864 CB 1.238 23 residues pruned to eliminate duplicates Z: 15 25.763 2.010 0.722 0.748 1.000 0.786 CB 1.594 15 residues pruned to eliminate duplicates Z: 17 18.417 2.005 0.841 0.658 0.812 0.625 CB 1.325 17 residues pruned to eliminate duplicates Z: 18 34.281 2.191 0.635 0.917 1.000 0.765 CB 1.638 20 residues pruned to eliminate duplicates Z: 14 24.573 1.981 0.569 0.906 1.000 0.692 CB 1.560 14 residues pruned to eliminate duplicates Z: 14 25.353 2.134 0.897 0.844 0.846 0.692 N 1.528 14 residues pruned to eliminate duplicates Z: 22 25.007 2.034 0.593 0.815 0.857 0.619 CB 1.494 22 residues pruned to eliminate duplicates Z: 22 18.305 1.964 0.757 0.660 0.714 0.524 CB 1.397 22 residues pruned to eliminate duplicates Z: 16 27.605 2.164 0.890 0.831 0.867 0.533 CB 1.510 16 residues pruned to eliminate duplicates Z: 19 37.805 2.169 1.020 0.906 0.944 0.722 CB 1.532 18 residues pruned to eliminate duplicates Z: 17 23.227 1.996 0.697 0.834 0.938 0.688 CB 1.371 17 residues pruned to eliminate duplicates Z: 19 32.766 2.168 0.806 0.876 0.944 0.556 CB 1.518 19 residues pruned to eliminate duplicates Z: 20 30.897 2.114 0.873 0.846 0.895 0.684 CB 1.487 20 residues pruned to eliminate duplicates Z: 20 20.388 1.860 1.109 0.709 0.895 0.474 CB 1.102 20 residues pruned to eliminate duplicates Z: 18 19.423 1.938 0.745 0.651 0.941 0.529 N 1.286 18 residues pruned to eliminate duplicates Z: 18 18.998 1.979 0.594 0.696 0.882 0.647 CB 1.384 18 residues pruned to eliminate duplicates Z: 13 14.750 2.044 0.336 0.541 1.000 0.667 CB 1.498 13 residues pruned to eliminate duplicates Z: 6 2.076 1.410 0.044 0.287 0.800 0.600 CA 1.002 6 residues pruned to eliminate duplicates Z: 16 10.078 1.874 0.421 0.326 0.867 0.467 N 1.366 12 residues pruned to eliminate duplicates Z: 7 8.293 1.924 0.344 0.509 0.833 0.667 O 1.557 7 residues pruned to eliminate duplicates Z: 12 14.988 2.036 0.487 0.476 1.000 0.545 CB 1.530 12 residues pruned to eliminate duplicates Z: 13 6.979 1.978 0.294 0.316 0.750 0.333 CB 1.286 13 residues pruned to eliminate duplicates Z: 11 15.766 2.125 0.469 0.449 1.000 0.800 CB 1.683 11 residues pruned to eliminate duplicates Z: 11 16.239 2.119 0.697 0.434 0.900 0.500 CB 1.699 11 residues pruned to eliminate duplicates Z: 13 14.083 2.059 0.499 0.443 0.917 0.417 CB 1.524 16 residues pruned to eliminate duplicates Z: 11 10.307 1.783 0.392 0.627 0.900 0.600 CB 1.295 16 residues pruned to eliminate duplicates Z: 8 11.587 1.846 0.598 0.744 0.857 0.571 CB 1.393 8 residues pruned to eliminate duplicates Z: 9 8.392 1.599 0.121 0.868 1.000 0.625 CA 1.210 9 residues pruned to eliminate duplicates Z: 12 4.434 1.826 0.542 0.356 0.727 0.364 CB 0.763 12 residues pruned to eliminate duplicates Z: 17 10.110 1.875 0.250 0.432 0.875 0.562 CB 1.322 12 residues pruned to eliminate duplicates Z: 8 13.810 1.826 0.572 0.810 1.000 0.571 CB 1.389 8 residues pruned to eliminate duplicates Z: 16 9.761 1.912 0.130 0.571 0.933 0.467 CB 1.167 16 residues pruned to eliminate duplicates Z: 10 8.097 1.736 0.313 0.359 0.889 0.333 C 1.551 10 residues pruned to eliminate duplicates Z: 10 3.906 1.794 0.224 0.293 0.556 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 16 10.870 1.893 0.476 0.487 0.733 0.333 CB 1.388 16 residues pruned to eliminate duplicates Z: 9 4.199 1.661 0.307 0.306 0.625 0.250 CB 1.358 7 residues pruned to eliminate duplicates Z: 10 20.377 2.005 0.746 0.833 1.000 0.778 N 1.456 10 residues pruned to eliminate duplicates Z: 10 10.848 1.992 0.490 0.546 0.889 0.556 N 1.311 10 residues pruned to eliminate duplicates Z: 8 11.100 2.213 0.342 0.693 1.000 0.857 N 1.184 14 residues pruned to eliminate duplicates Z: 11 15.261 1.950 0.423 0.854 0.900 0.800 CB 1.428 12 residues pruned to eliminate duplicates Z: 19 27.093 2.015 0.430 0.915 1.000 0.889 CB 1.566 19 residues pruned to eliminate duplicates Z: 16 10.561 1.752 0.408 0.554 0.867 0.467 N 1.210 16 residues pruned to eliminate duplicates Z: 20 25.193 2.020 0.878 0.820 0.895 0.737 N 1.290 20 residues pruned to eliminate duplicates Z: 22 22.421 1.926 0.697 0.738 0.905 0.524 N 1.336 22 residues pruned to eliminate duplicates Z: 19 23.695 2.028 0.740 0.789 0.944 0.667 N 1.301 19 residues pruned to eliminate duplicates Z: 20 19.186 1.982 0.685 0.734 0.842 0.526 N 1.269 20 residues pruned to eliminate duplicates Z: 21 17.905 1.902 0.379 0.651 0.850 0.600 N 1.560 21 residues pruned to eliminate duplicates Z: 17 14.418 1.981 0.276 0.731 0.750 0.562 N 1.545 17 residues pruned to eliminate duplicates Z: 19 12.102 1.847 0.826 0.531 0.778 0.389 CB 1.055 19 residues pruned to eliminate duplicates Z: 14 17.335 1.976 0.362 0.804 0.923 0.846 CB 1.484 14 residues pruned to eliminate duplicates Z: 15 21.979 1.990 0.656 0.808 1.000 0.500 CB 1.363 15 residues pruned to eliminate duplicates Z: 12 17.703 1.998 0.468 0.881 0.909 0.727 CB 1.449 12 residues pruned to eliminate duplicates Z: 7 6.558 1.663 0.211 0.685 0.833 0.667 CA 1.346 7 residues pruned to eliminate duplicates Z: 22 30.779 2.056 0.737 0.843 0.952 0.571 N 1.470 22 residues pruned to eliminate duplicates Z: 12 18.024 2.054 0.623 0.788 0.818 0.636 CB 1.547 12 residues pruned to eliminate duplicates Z: 7 7.635 1.770 0.672 0.661 0.833 0.500 N 1.089 7 residues pruned to eliminate duplicates Z: 9 7.271 1.981 0.743 0.446 0.750 0.625 CB 1.049 Z: 10 12.735 1.972 0.543 0.701 0.889 0.556 CA 1.307 9 residues pruned to eliminate duplicates Z: 12 17.659 2.068 0.497 0.791 0.909 0.727 CB 1.466 26 residues pruned to eliminate duplicates Z: 9 11.089 2.124 0.184 0.814 1.000 0.750 CB 1.187 9 residues pruned to eliminate duplicates Z: 11 10.243 2.184 0.196 0.512 0.800 0.500 CB 1.531 11 residues pruned to eliminate duplicates Z: 18 21.600 2.274 0.353 0.716 0.941 0.706 CB 1.488 18 residues pruned to eliminate duplicates Z: 17 25.006 2.286 0.482 0.721 1.000 0.500 CB 1.511 18 residues pruned to eliminate duplicates Z: 12 28.535 2.241 0.635 0.871 1.000 0.727 CB 1.713 12 residues pruned to eliminate duplicates Z: 22 17.789 2.156 0.322 0.595 0.905 0.524 CB 1.374 22 residues pruned to eliminate duplicates Z: 20 21.108 2.217 0.392 0.687 0.895 0.526 CB 1.478 20 residues pruned to eliminate duplicates Z: 18 21.257 2.271 0.352 0.625 0.941 0.471 CB 1.585 18 residues pruned to eliminate duplicates Z: 19 19.980 2.261 0.300 0.637 0.889 0.611 CB 1.584 18 residues pruned to eliminate duplicates Z: 9 13.424 1.867 0.604 0.835 1.000 0.625 CB 1.188 8 residues pruned to eliminate duplicates Z: 10 15.753 1.849 0.747 0.862 1.000 0.444 CB 1.194 9 residues pruned to eliminate duplicates Z: 10 11.882 1.825 0.546 0.808 0.889 0.333 CB 1.208 10 residues pruned to eliminate duplicates Z: 11 7.883 1.788 0.385 0.729 0.800 0.600 CB 1.024 11 residues pruned to eliminate duplicates Z: 9 2.220 1.549 0.526 0.387 0.500 0.250 N 0.749 9 residues pruned to eliminate duplicates Z: 9 4.547 1.631 0.441 0.462 0.625 0.250 CB 1.136 9 residues pruned to eliminate duplicates Z: 10 5.755 1.680 0.494 0.354 0.667 0.222 CB 1.343 10 residues pruned to eliminate duplicates Z: 17 10.326 1.690 0.774 0.482 0.688 0.500 CB 1.275 26 residues pruned to eliminate duplicates Z: 12 9.870 1.579 0.627 0.636 0.818 0.455 CB 1.246 12 residues pruned to eliminate duplicates Z: 16 9.602 1.649 0.718 0.432 0.800 0.400 CB 1.173 16 residues pruned to eliminate duplicates Z: 12 10.674 1.743 0.694 0.552 0.727 0.455 CB 1.425 12 residues pruned to eliminate duplicates Z: 7 15.094 1.983 0.739 0.812 1.000 0.667 CB 1.362 7 residues pruned to eliminate duplicates Z: 11 12.133 1.860 0.623 0.498 0.900 0.300 CB 1.416 11 residues pruned to eliminate duplicates Z: 8 12.237 1.887 0.679 0.694 0.857 0.429 CB 1.427 8 residues pruned to eliminate duplicates Z: 9 12.037 1.919 0.688 0.682 1.000 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 15 12.619 1.889 0.680 0.530 0.714 0.214 CB 1.445 15 residues pruned to eliminate duplicates Z: 16 9.067 1.638 0.551 0.459 0.867 0.333 N 1.108 16 residues pruned to eliminate duplicates Z: 16 13.010 2.157 0.709 0.606 0.933 0.467 CB 0.883 16 residues pruned to eliminate duplicates Z: 17 14.722 2.071 0.780 0.541 0.875 0.375 CB 1.096 17 residues pruned to eliminate duplicates Z: 13 18.537 2.251 0.927 0.644 0.917 0.667 CB 1.176 13 residues pruned to eliminate duplicates Z: 16 14.567 2.153 0.774 0.524 0.867 0.600 CB 1.109 16 residues pruned to eliminate duplicates Z: 10 14.433 2.201 0.660 0.779 0.778 0.556 CB 1.324 10 residues pruned to eliminate duplicates Z: 13 17.272 2.269 0.982 0.656 0.917 0.667 CB 1.046 12 residues pruned to eliminate duplicates Z: 9 18.067 2.350 0.799 0.834 1.000 0.750 CB 1.132 9 residues pruned to eliminate duplicates Z: 13 22.236 2.235 1.060 0.699 1.000 0.583 CB 1.163 13 residues pruned to eliminate duplicates Z: 14 17.815 1.988 0.954 0.715 0.923 0.692 CB 1.134 14 residues pruned to eliminate duplicates Z: 13 22.059 2.215 1.043 0.639 1.000 0.500 CB 1.235 13 residues pruned to eliminate duplicates Z: 6 3.933 1.676 0.773 0.322 0.800 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 27 17.902 2.083 0.732 0.500 0.962 0.577 CB 1.012 27 residues pruned to eliminate duplicates Z: 10 10.882 2.027 0.512 0.565 1.000 0.444 CB 1.111 10 residues pruned to eliminate duplicates Z: 9 9.968 2.020 0.445 0.476 0.875 0.375 CA 1.413 9 residues pruned to eliminate duplicates Z: 24 22.886 2.154 0.683 0.548 1.000 0.565 CB 1.256 24 residues pruned to eliminate duplicates Z: 6 3.591 1.504 0.765 0.241 0.800 0.200 CA 1.021 Z: 12 6.657 1.316 0.318 0.646 1.000 0.545 N 1.010 Z: 6 4.128 1.356 0.443 0.607 1.000 0.600 N 0.852 6 residues pruned to eliminate duplicates Z: 13 4.596 1.486 0.480 0.387 0.750 0.333 N 0.907 13 residues pruned to eliminate duplicates 358 residues left after pruning, divided into chains as follows: A: 16 B: 6 C: 7 D: 8 E: 7 F: 7 G: 15 H: 6 I: 8 J: 14 K: 13 L: 7 M: 15 N: 30 O: 6 P: 7 Q: 8 R: 16 S: 22 T: 12 U: 19 V: 22 W: 22 X: 10 Y: 9 Z: 34 Z: 12 CC for partial structure against native data = 20.30 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.566, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.650, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.723, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.727, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.728, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.726, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.724, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.721, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.718, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3279 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 674 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 26.932 2.038 0.683 0.899 0.909 0.773 CB 1.316 B: 10 15.644 2.294 0.832 0.880 0.889 0.889 CB 1.012 C: 22 34.750 2.110 0.692 0.888 1.000 0.714 N 1.530 D: 14 16.231 1.983 0.521 0.472 0.923 0.615 CB 1.663 E: 13 14.109 2.048 0.540 0.473 0.833 0.583 N 1.593 13 residues pruned to eliminate duplicates F: 6 2.548 1.862 -0.071 0.298 0.800 0.600 CB 1.032 G: 13 20.332 1.946 0.339 0.878 1.000 0.917 N 1.635 13 residues pruned to eliminate duplicates H: 22 31.367 2.089 0.639 0.904 1.000 0.619 CB 1.424 22 residues pruned to eliminate duplicates I: 13 14.208 2.080 0.489 0.446 0.833 0.500 CB 1.680 13 residues pruned to eliminate duplicates J: 9 9.462 1.892 0.118 0.830 0.875 0.750 CB 1.359 9 residues pruned to eliminate duplicates K: 18 24.012 2.013 0.607 0.859 0.882 0.647 CB 1.501 18 residues pruned to eliminate duplicates L: 12 22.144 2.078 0.668 0.846 1.000 0.636 CB 1.431 12 residues pruned to eliminate duplicates M: 14 15.518 1.937 0.320 0.776 0.923 0.692 CB 1.429 N: 8 13.184 1.927 0.442 0.837 1.000 0.714 CB 1.341 O: 13 21.496 1.908 0.888 0.821 1.000 0.833 CB 1.304 P: 10 2.649 1.804 0.378 0.256 0.556 0.222 CB 0.845 Q: 11 6.026 1.850 0.005 0.339 0.900 0.500 CB 1.357 R: 16 29.322 2.155 0.576 0.920 1.000 0.800 CB 1.569 17 residues pruned to eliminate duplicates S: 9 15.039 2.322 0.963 0.860 1.000 0.750 CB 0.858 9 residues pruned to eliminate duplicates T: 7 9.509 2.151 0.113 0.588 1.000 0.667 CB 1.491 U: 12 16.956 2.064 0.634 0.703 0.909 0.545 CB 1.386 12 residues pruned to eliminate duplicates V: 14 16.970 1.916 0.599 0.752 0.923 0.846 CB 1.329 14 residues pruned to eliminate duplicates W: 8 8.270 1.947 0.276 0.719 0.857 0.714 N 1.204 8 residues pruned to eliminate duplicates X: 6 7.337 2.126 0.377 0.861 1.000 1.000 CB 0.824 Y: 13 10.976 1.985 0.223 0.502 0.833 0.500 CB 1.563 Z: 16 27.432 2.120 0.497 0.878 1.000 0.800 CB 1.620 16 residues pruned to eliminate duplicates Z: 16 8.811 1.755 0.358 0.423 0.800 0.533 CB 1.292 17 residues pruned to eliminate duplicates Z: 16 19.411 2.007 0.220 0.913 0.933 0.867 CB 1.552 16 residues pruned to eliminate duplicates Z: 20 20.163 2.203 0.355 0.636 0.895 0.632 CB 1.525 12 residues pruned to eliminate duplicates Z: 13 10.722 1.990 0.335 0.357 0.917 0.750 CB 1.483 Z: 21 27.401 2.125 0.611 0.869 0.900 0.750 CB 1.452 21 residues pruned to eliminate duplicates Z: 9 13.261 1.811 0.465 0.848 1.000 0.750 N 1.310 9 residues pruned to eliminate duplicates Z: 8 13.607 1.935 0.490 0.794 1.000 0.571 CB 1.379 8 residues pruned to eliminate duplicates Z: 9 16.404 2.147 0.217 0.875 1.000 0.750 N 1.613 9 residues pruned to eliminate duplicates Z: 17 5.696 1.903 0.349 0.411 0.625 0.375 CB 0.974 11 residues pruned to eliminate duplicates Z: 21 28.935 2.102 0.498 0.907 0.950 0.900 CB 1.538 21 residues pruned to eliminate duplicates Z: 9 8.636 1.744 0.189 0.869 1.000 0.500 N 1.076 9 residues pruned to eliminate duplicates Z: 13 7.863 1.793 0.268 0.338 0.833 0.500 CB 1.429 13 residues pruned to eliminate duplicates Z: 6 6.786 1.992 0.584 0.404 0.800 0.400 CB 1.330 6 residues pruned to eliminate duplicates Z: 12 11.085 1.903 0.534 0.748 0.909 0.545 CB 1.009 Z: 19 16.808 1.702 0.448 0.891 1.000 0.778 CB 1.155 Z: 9 9.242 1.878 0.177 0.889 1.000 0.875 CB 1.065 Z: 12 25.581 2.102 0.598 0.838 1.000 0.818 N 1.716 12 residues pruned to eliminate duplicates Z: 6 3.394 1.653 -0.207 0.408 1.000 0.600 O 1.274 Z: 19 28.453 2.088 0.662 0.900 1.000 0.833 CB 1.380 19 residues pruned to eliminate duplicates Z: 13 19.795 1.993 0.807 0.708 0.917 0.667 CB 1.433 13 residues pruned to eliminate duplicates Z: 23 24.736 1.955 0.491 0.812 0.955 0.773 CB 1.444 23 residues pruned to eliminate duplicates Z: 23 18.125 2.143 0.551 0.588 0.955 0.318 CB 1.119 17 residues pruned to eliminate duplicates Z: 23 24.613 2.014 0.361 0.892 0.955 0.818 CB 1.441 23 residues pruned to eliminate duplicates Z: 7 7.071 1.863 0.257 0.752 0.667 0.500 CB 1.476 Z: 7 4.131 1.594 0.737 0.259 0.667 0.333 O 1.203 Z: 7 9.084 1.760 0.550 0.798 0.667 0.500 CB 1.571 7 residues pruned to eliminate duplicates 6 1.982 1.523 0.815 0.849 1.000 0.600 CB 0.238 ? Z: 9 15.524 1.837 0.670 0.890 1.000 0.875 N 1.287 8 residues pruned to eliminate duplicates Z: 7 7.083 1.860 0.321 0.542 1.000 0.667 CB 1.130 Z: 18 16.653 2.106 0.319 0.653 0.882 0.588 CB 1.431 17 residues pruned to eliminate duplicates Z: 16 20.218 2.107 0.816 0.910 0.867 0.467 CB 1.117 16 residues pruned to eliminate duplicates Z: 6 4.754 1.860 0.218 0.487 0.800 0.800 CB 1.188 Z: 26 19.437 2.162 0.497 0.475 0.960 0.600 CB 1.283 23 residues pruned to eliminate duplicates Z: 13 18.802 1.931 0.416 0.797 1.000 0.667 CB 1.530 13 residues pruned to eliminate duplicates Z: 6 3.809 1.882 0.347 0.748 0.800 0.800 CB 0.673 6 residues pruned to eliminate duplicates Z: 9 11.173 2.297 0.672 0.870 1.000 0.625 CB 0.751 9 residues pruned to eliminate duplicates Z: 8 9.804 1.950 0.613 0.834 1.000 1.000 CB 0.883 Z: 8 4.463 1.694 0.079 0.844 1.000 1.000 CB 0.687 Z: 9 4.233 1.851 0.490 0.246 0.625 0.500 CB 1.164 6 residues pruned to eliminate duplicates Z: 12 20.028 2.150 0.544 0.854 0.909 0.545 CB 1.478 12 residues pruned to eliminate duplicates Z: 15 11.864 1.817 0.444 0.429 0.857 0.714 CB 1.517 15 residues pruned to eliminate duplicates Z: 11 7.531 2.075 0.273 0.342 0.800 0.600 CB 1.338 11 residues pruned to eliminate duplicates Z: 14 11.912 1.851 0.413 0.413 0.923 0.538 N 1.499 13 residues pruned to eliminate duplicates Z: 12 12.914 2.040 0.518 0.409 1.000 0.818 CB 1.383 12 residues pruned to eliminate duplicates Z: 7 5.518 1.897 0.595 0.375 0.667 0.333 CB 1.277 8 residues pruned to eliminate duplicates Z: 22 32.633 2.052 0.786 0.901 0.952 0.762 CB 1.456 23 residues pruned to eliminate duplicates Z: 7 4.060 1.543 0.583 0.446 0.833 0.667 N 0.861 Z: 6 6.870 1.701 0.179 0.574 1.000 0.600 O 1.427 Z: 10 13.861 1.759 0.367 0.809 1.000 0.556 CB 1.469 Z: 11 17.980 1.959 0.563 0.873 0.900 0.800 CB 1.502 11 residues pruned to eliminate duplicates Z: 8 9.311 2.041 0.226 0.851 0.857 0.857 N 1.215 8 residues pruned to eliminate duplicates Z: 7 4.210 1.646 0.030 0.752 0.667 0.500 O 1.215 7 residues pruned to eliminate duplicates Z: 9 6.362 1.990 0.549 0.238 0.750 0.500 CB 1.318 Z: 18 15.241 1.997 0.399 0.510 0.882 0.588 CB 1.485 6 residues pruned to eliminate duplicates Z: 8 6.370 1.636 -0.002 0.708 1.000 0.857 CB 1.221 6 residues pruned to eliminate duplicates 6 1.197 1.729 -0.249 0.821 1.000 0.800 CB 0.312 ? Z: 16 13.702 1.846 0.310 0.680 0.933 0.600 CB 1.329 Z: 15 21.357 1.955 0.713 0.860 0.786 0.571 CB 1.595 15 residues pruned to eliminate duplicates Z: 11 12.521 2.006 0.416 0.431 1.000 0.700 CB 1.497 11 residues pruned to eliminate duplicates Z: 15 8.885 1.919 0.405 0.826 1.000 0.643 CB 0.664 8 residues pruned to eliminate duplicates Z: 14 15.994 1.917 0.440 0.656 1.000 0.538 CB 1.390 16 residues pruned to eliminate duplicates Z: 13 12.403 1.936 0.102 0.812 1.000 0.667 CB 1.280 12 residues pruned to eliminate duplicates Z: 13 9.709 2.024 0.240 0.385 1.000 0.333 CB 1.262 13 residues pruned to eliminate duplicates Z: 9 14.531 1.715 0.519 0.861 1.000 0.750 O 1.449 9 residues pruned to eliminate duplicates Z: 15 15.545 1.943 0.511 0.399 1.000 0.643 CB 1.574 14 residues pruned to eliminate duplicates Z: 7 4.554 1.737 0.477 0.335 0.667 0.500 O 1.301 Z: 15 14.033 1.934 0.327 0.787 0.929 0.643 CB 1.223 14 residues pruned to eliminate duplicates Z: 23 22.588 2.005 0.214 0.887 1.000 0.818 CB 1.427 23 residues pruned to eliminate duplicates Z: 10 9.501 1.718 0.222 0.852 1.000 0.556 N 1.116 10 residues pruned to eliminate duplicates Z: 13 12.134 1.910 0.465 0.753 0.750 0.667 CB 1.332 13 residues pruned to eliminate duplicates Z: 17 8.600 1.894 0.297 0.352 0.812 0.375 CB 1.264 17 residues pruned to eliminate duplicates Z: 14 8.815 1.822 0.235 0.406 0.846 0.692 CB 1.417 14 residues pruned to eliminate duplicates Z: 7 6.890 1.852 0.412 0.670 0.833 0.667 CB 1.103 Z: 22 29.759 2.072 0.641 0.850 0.952 0.762 CB 1.486 22 residues pruned to eliminate duplicates Z: 9 6.424 1.583 0.315 0.509 0.875 0.500 CB 1.237 Z: 11 10.163 1.826 0.586 0.396 0.800 0.500 N 1.548 Z: 7 3.610 1.484 0.175 0.505 1.000 0.667 CB 0.841 Z: 13 23.496 2.002 0.804 0.861 0.917 0.667 CB 1.505 13 residues pruned to eliminate duplicates Z: 6 12.923 1.601 1.060 0.794 1.000 1.000 N 1.353 6 residues pruned to eliminate duplicates Z: 8 2.997 1.561 0.364 0.394 0.571 0.571 N 1.041 7 residues pruned to eliminate duplicates Z: 10 4.967 1.824 0.629 0.389 0.778 0.333 CB 0.806 10 residues pruned to eliminate duplicates Z: 8 6.868 1.925 0.715 0.434 0.857 0.571 CB 0.983 8 residues pruned to eliminate duplicates Z: 20 10.464 1.709 0.623 0.399 0.842 0.474 CB 1.143 19 residues pruned to eliminate duplicates Z: 11 11.779 1.875 0.531 0.704 0.800 0.800 CB 1.347 11 residues pruned to eliminate duplicates Z: 7 7.230 1.791 0.771 0.622 0.833 0.333 CB 0.995 7 residues pruned to eliminate duplicates Z: 16 18.654 1.938 0.929 0.841 1.000 0.667 CB 0.961 16 residues pruned to eliminate duplicates Z: 24 22.241 2.082 0.438 0.656 0.957 0.565 CB 1.401 24 residues pruned to eliminate duplicates Z: 6 4.254 1.771 0.226 0.683 0.800 0.600 N 0.926 Z: 8 5.094 1.691 0.155 0.535 0.857 0.429 N 1.112 Z: 9 4.774 1.665 0.116 0.641 0.875 0.625 CB 0.910 Z: 20 21.891 2.188 0.473 0.724 0.947 0.579 CB 1.344 20 residues pruned to eliminate duplicates Z: 6 2.613 1.421 -0.197 0.742 0.800 0.400 CB 1.030 Z: 9 5.971 1.681 0.634 0.374 0.750 0.375 CB 1.172 Z: 6 3.421 2.007 0.166 0.297 0.800 0.800 CB 1.026 6 residues pruned to eliminate duplicates Z: 11 7.523 1.769 0.499 0.591 0.800 0.700 N 1.028 11 residues pruned to eliminate duplicates Z: 9 5.408 1.793 0.466 0.442 0.750 0.375 N 1.029 9 residues pruned to eliminate duplicates Z: 16 13.389 1.710 0.737 0.731 0.867 0.867 CB 1.091 16 residues pruned to eliminate duplicates Z: 7 6.385 1.504 0.693 0.583 1.000 0.667 N 0.946 Z: 6 4.461 1.593 0.587 0.708 0.800 0.600 CB 0.817 Z: 10 4.023 1.755 0.398 0.165 0.667 0.444 N 1.232 4 residues pruned to eliminate duplicates 6 1.811 1.905 1.151 0.142 0.400 0.200 CB 0.769 ? Z: 8 2.114 1.386 0.041 0.239 0.714 0.286 CB 1.049 Z: 17 20.775 1.789 0.487 0.927 1.000 0.938 CB 1.368 17 residues pruned to eliminate duplicates Z: 6 2.609 1.463 0.102 0.291 0.800 0.400 N 1.143 Z: 19 14.044 1.618 0.650 0.760 1.000 0.611 CB 0.985 19 residues pruned to eliminate duplicates Z: 13 12.601 1.917 0.530 0.677 0.750 0.417 CB 1.405 13 residues pruned to eliminate duplicates Z: 11 4.791 1.752 0.221 0.431 0.600 0.400 CB 1.268 14 residues pruned to eliminate duplicates Z: 8 5.098 1.692 0.489 0.383 0.857 0.429 CB 1.010 Z: 6 2.170 0.990 0.739 0.697 1.000 0.600 CB 0.471 Z: 16 16.452 1.822 0.376 0.729 1.000 0.733 CB 1.378 14 residues pruned to eliminate duplicates Z: 6 5.243 1.610 0.270 0.508 1.000 0.400 CB 1.138 Z: 6 7.276 1.522 0.491 0.800 1.000 0.800 N 1.103 Z: 7 3.856 1.543 0.144 0.486 0.833 0.500 CB 1.085 6 1.740 1.365 0.115 0.485 0.800 0.600 CB 0.649 ? Z: 8 7.767 1.553 0.262 0.729 1.000 0.714 CB 1.219 8 residues pruned to eliminate duplicates Z: 7 8.703 1.566 0.580 0.754 1.000 0.833 CA 1.145 6 residues pruned to eliminate duplicates Z: 14 14.256 1.977 0.532 0.651 0.846 0.692 CB 1.341 14 residues pruned to eliminate duplicates Z: 16 14.423 1.792 0.335 0.687 0.933 0.533 CB 1.405 16 residues pruned to eliminate duplicates Z: 7 4.827 1.615 0.544 0.424 0.667 0.500 CB 1.283 Z: 9 8.371 1.621 0.671 0.803 0.875 0.625 CB 0.958 6 residues pruned to eliminate duplicates Z: 7 3.321 1.632 0.260 0.391 0.667 0.500 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 4.825 1.629 0.286 0.370 1.000 0.400 CB 1.184 Z: 16 16.748 1.815 0.380 0.719 1.000 0.800 CB 1.417 16 residues pruned to eliminate duplicates Z: 6 3.822 1.819 0.097 0.488 1.000 0.400 N 0.867 Z: 7 5.897 1.725 0.442 0.687 0.833 0.500 CB 0.978 7 residues pruned to eliminate duplicates Z: 8 5.364 1.464 0.624 0.506 0.857 0.000 CB 0.988 Z: 10 3.243 1.644 0.021 0.324 0.667 0.444 CB 1.174 Z: 8 11.250 1.813 0.487 0.870 1.000 0.429 N 1.152 8 residues pruned to eliminate duplicates Z: 11 9.109 1.719 0.597 0.723 0.800 0.400 CB 1.073 9 residues pruned to eliminate duplicates Z: 8 5.651 1.517 -0.028 0.637 1.000 0.714 CB 1.274 6 residues pruned to eliminate duplicates Z: 6 4.395 1.500 0.186 0.484 1.000 0.600 CB 1.123 Z: 7 3.981 1.513 -0.046 0.709 0.833 0.500 O 1.118 5 residues pruned to eliminate duplicates Z: 11 13.647 1.770 0.357 0.902 1.000 1.000 CB 1.282 11 residues pruned to eliminate duplicates Z: 12 6.464 1.950 0.297 0.473 0.636 0.182 CB 1.244 6 residues pruned to eliminate duplicates Z: 7 3.789 1.379 0.549 0.442 0.833 0.500 CA 0.922 Z: 7 2.631 1.252 0.411 0.367 1.000 0.667 N 0.702 Z: 6 5.329 1.636 0.596 0.599 1.000 0.600 CB 0.830 Z: 17 16.798 1.802 0.501 0.894 0.938 0.875 CB 1.188 17 residues pruned to eliminate duplicates Z: 12 3.705 1.859 0.279 0.415 0.818 0.364 CB 0.628 12 residues pruned to eliminate duplicates Z: 7 10.147 1.675 0.852 0.803 0.833 0.500 CB 1.230 Z: 6 7.879 1.464 0.676 0.694 1.000 0.800 N 1.202 Z: 16 13.677 2.050 0.909 0.548 0.933 0.533 CB 0.923 16 residues pruned to eliminate duplicates Z: 8 6.275 1.981 0.519 0.469 1.000 0.571 CB 0.814 8 residues pruned to eliminate duplicates Z: 6 10.061 1.674 0.556 0.847 1.000 0.600 CB 1.282 7 residues pruned to eliminate duplicates Z: 6 3.666 1.595 1.187 0.474 1.000 1.000 CB 0.482 Z: 13 7.980 1.833 0.469 0.794 0.917 0.583 CB 0.722 14 residues pruned to eliminate duplicates Z: 19 23.342 1.748 0.774 0.907 1.000 0.722 CB 1.261 19 residues pruned to eliminate duplicates Z: 7 6.269 1.535 0.211 0.646 1.000 0.333 O 1.202 Z: 9 4.921 1.701 0.477 0.448 0.750 0.375 CB 0.973 9 residues pruned to eliminate duplicates Z: 23 20.953 2.189 0.631 0.550 1.000 0.545 CB 1.191 23 residues pruned to eliminate duplicates Z: 23 25.508 2.044 0.558 0.875 0.955 0.682 CB 1.301 23 residues pruned to eliminate duplicates Z: 14 8.665 1.637 0.342 0.549 0.923 0.385 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 5.257 1.568 0.270 0.559 1.000 0.667 CB 1.018 Z: 8 3.652 1.527 0.505 0.411 0.714 0.429 CB 0.924 6 residues pruned to eliminate duplicates Z: 7 2.600 1.457 0.461 0.250 0.667 0.500 CB 0.997 Z: 6 3.306 1.653 0.581 0.427 0.800 0.800 CB 0.763 Z: 6 3.750 1.500 0.281 0.443 0.800 0.400 C 1.158 Z: 10 6.269 1.911 0.229 0.544 0.778 0.556 CB 1.095 7 residues pruned to eliminate duplicates Z: 24 16.575 2.120 0.737 0.524 0.870 0.565 CB 1.053 24 residues pruned to eliminate duplicates Z: 15 16.057 1.847 0.488 0.697 1.000 0.643 CB 1.304 15 residues pruned to eliminate duplicates Z: 8 2.248 1.260 0.465 0.212 0.714 0.429 CB 0.905 Z: 7 4.216 1.791 -0.011 0.456 0.833 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 6 4.295 1.531 0.653 0.489 0.800 0.600 CA 0.960 Z: 11 4.850 1.549 0.196 0.327 0.900 0.700 N 1.112 Z: 16 6.006 1.993 0.296 0.420 0.533 0.400 CB 1.224 16 residues pruned to eliminate duplicates Z: 6 6.602 1.760 0.564 0.243 1.000 0.400 CB 1.444 Z: 7 5.494 1.593 0.023 0.778 1.000 0.667 CB 1.077 Z: 18 23.836 2.033 0.848 0.831 0.941 0.647 CB 1.228 18 residues pruned to eliminate duplicates Z: 8 3.593 1.637 0.561 0.384 0.571 0.286 CB 1.052 Z: 15 7.505 1.769 0.132 0.519 0.929 0.571 CB 1.058 15 residues pruned to eliminate duplicates Z: 9 7.287 1.696 0.295 0.509 1.000 0.750 CB 1.163 9 residues pruned to eliminate duplicates 6 1.094 1.517 -0.330 0.256 0.800 0.600 CB 0.796 ? Z: 10 4.701 1.585 0.679 0.522 0.778 0.444 CB 0.741 Z: 9 5.031 1.838 0.552 0.510 0.875 0.500 CB 0.706 Z: 13 11.759 1.774 0.381 0.645 0.917 0.833 CB 1.320 11 residues pruned to eliminate duplicates Z: 10 6.160 1.888 0.076 0.419 0.889 0.444 CB 1.237 10 residues pruned to eliminate duplicates Z: 9 4.016 1.520 0.248 0.417 0.750 0.625 CB 1.088 Z: 11 13.096 1.828 0.617 0.529 1.000 0.600 N 1.361 11 residues pruned to eliminate duplicates Z: 9 17.597 2.084 0.553 0.849 1.000 0.875 N 1.424 9 residues pruned to eliminate duplicates Z: 11 15.010 2.095 0.467 0.826 0.900 0.900 CB 1.294 11 residues pruned to eliminate duplicates Z: 6 5.162 1.303 0.764 0.825 1.000 0.800 CB 0.758 Z: 18 6.132 1.791 0.474 0.329 0.647 0.294 CB 1.051 18 residues pruned to eliminate duplicates Z: 14 14.219 1.781 0.596 0.775 0.923 0.769 CB 1.179 14 residues pruned to eliminate duplicates Z: 7 5.994 1.493 0.253 0.726 1.000 0.667 CB 1.067 Z: 6 5.845 1.436 0.195 0.828 1.000 1.000 CB 1.147 6 residues pruned to eliminate duplicates Z: 7 6.712 1.784 0.525 0.533 0.833 0.667 N 1.169 7 residues pruned to eliminate duplicates Z: 6 5.020 1.251 1.106 0.579 0.800 0.800 CB 0.988 Z: 14 9.170 2.071 0.307 0.480 0.846 0.615 CB 1.134 15 residues pruned to eliminate duplicates Z: 17 5.603 1.631 0.376 0.357 0.688 0.250 CB 1.060 17 residues pruned to eliminate duplicates Z: 10 4.750 1.627 0.312 0.447 0.778 0.556 CB 1.007 10 residues pruned to eliminate duplicates Z: 6 3.927 1.422 0.662 0.374 1.000 0.400 CB 0.850 Z: 6 7.476 1.673 0.395 0.713 0.800 0.800 O 1.477 15 residues pruned to eliminate duplicates Z: 6 4.259 1.547 0.389 0.379 0.800 0.800 CA 1.260 6 1.535 1.382 0.711 0.163 1.000 0.400 CB 0.438 ? Z: 12 5.129 1.591 0.095 0.399 0.909 0.455 CB 1.086 8 residues pruned to eliminate duplicates Z: 7 3.410 1.586 0.427 0.588 0.667 0.333 CB 0.848 7 residues pruned to eliminate duplicates Z: 7 4.791 1.447 0.433 0.387 0.833 0.667 N 1.277 7 residues pruned to eliminate duplicates Z: 13 7.991 1.700 0.502 0.593 0.833 0.500 CB 0.991 Z: 6 2.320 1.314 0.342 0.839 1.000 1.000 CB 0.439 Z: 9 5.287 1.795 0.570 0.769 0.750 0.625 CB 0.697 9 residues pruned to eliminate duplicates Z: 6 2.077 1.142 0.824 0.243 1.000 0.600 CB 0.600 6 1.890 1.372 0.430 0.393 0.600 0.400 N 0.804 ? Z: 7 3.305 1.702 0.429 0.309 0.667 0.333 CB 1.028 Z: 6 3.014 1.224 0.415 0.438 0.800 0.600 CA 1.038 Z: 9 3.260 1.644 0.400 0.399 0.750 0.625 O 0.743 8 residues pruned to eliminate duplicates Z: 8 8.251 1.580 0.509 0.858 1.000 0.571 CB 0.964 Z: 7 4.421 1.412 0.730 0.473 0.667 0.500 O 1.139 Z: 9 3.510 1.502 0.400 0.385 0.625 0.375 CB 1.067 Z: 14 10.065 1.986 0.544 0.469 0.692 0.538 CB 1.356 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 18.089 1.661 0.592 0.805 0.941 0.706 O 1.351 18 residues pruned to eliminate duplicates Z: 14 17.161 1.888 0.633 0.739 0.923 0.692 CB 1.350 14 residues pruned to eliminate duplicates Z: 16 16.896 1.780 0.789 0.755 0.867 0.667 CB 1.260 16 residues pruned to eliminate duplicates Z: 16 17.085 1.778 0.686 0.766 0.867 0.733 CB 1.341 16 residues pruned to eliminate duplicates Z: 13 14.150 1.920 0.900 0.718 0.833 0.583 CB 1.103 13 residues pruned to eliminate duplicates Z: 15 13.639 1.795 0.678 0.651 0.857 0.786 CB 1.227 15 residues pruned to eliminate duplicates Z: 16 10.620 1.705 0.411 0.550 0.867 0.533 CB 1.251 16 residues pruned to eliminate duplicates Z: 16 16.297 1.839 0.652 0.705 0.867 0.600 CB 1.326 16 residues pruned to eliminate duplicates Z: 18 18.053 1.778 0.835 0.841 0.941 0.706 CB 1.064 18 residues pruned to eliminate duplicates Z: 19 15.162 1.643 0.865 0.769 0.833 0.389 CB 1.103 19 residues pruned to eliminate duplicates Z: 17 19.392 1.783 0.784 0.800 1.000 0.625 CB 1.172 17 residues pruned to eliminate duplicates Z: 17 19.023 1.822 0.670 0.793 1.000 0.750 CB 1.209 17 residues pruned to eliminate duplicates Z: 14 17.716 1.730 0.722 0.804 1.000 0.692 CB 1.265 14 residues pruned to eliminate duplicates Z: 18 21.879 1.765 1.066 0.917 1.000 0.706 CB 1.027 18 residues pruned to eliminate duplicates Z: 10 6.717 1.844 0.426 0.715 0.889 0.667 CB 0.788 10 residues pruned to eliminate duplicates Z: 6 14.797 2.228 0.783 0.816 1.000 0.800 CB 1.266 8 residues pruned to eliminate duplicates Z: 9 4.318 1.627 0.433 0.399 0.750 0.500 CB 0.971 Z: 11 5.022 1.696 0.396 0.556 0.800 0.400 CB 0.794 7 residues pruned to eliminate duplicates Z: 6 3.454 1.435 0.391 0.346 0.800 0.400 O 1.143 5 residues pruned to eliminate duplicates Z: 6 4.639 1.618 0.446 0.278 1.000 0.200 CB 1.140 6 residues pruned to eliminate duplicates Z: 7 3.587 1.677 0.415 0.394 0.833 0.333 CB 0.829 9 residues pruned to eliminate duplicates Z: 7 7.096 1.711 0.410 0.456 1.000 0.500 CB 1.256 7 residues pruned to eliminate duplicates Z: 20 14.356 2.001 0.311 0.394 0.947 0.579 CB 1.483 25 residues pruned to eliminate duplicates Z: 6 4.659 1.846 0.561 0.393 0.600 0.600 CB 1.349 6 residues pruned to eliminate duplicates Z: 14 11.974 2.043 0.352 0.412 0.846 0.615 CB 1.558 14 residues pruned to eliminate duplicates Z: 14 13.425 2.065 0.408 0.406 0.846 0.692 N 1.670 14 residues pruned to eliminate duplicates Z: 14 15.606 1.963 0.530 0.428 0.923 0.385 CB 1.681 14 residues pruned to eliminate duplicates Z: 14 15.041 2.111 0.537 0.325 0.923 0.538 N 1.689 16 residues pruned to eliminate duplicates Z: 6 4.620 1.523 0.225 0.733 0.800 0.800 CA 1.123 Z: 20 14.922 2.000 0.435 0.424 0.895 0.632 CB 1.442 26 residues pruned to eliminate duplicates Z: 19 16.437 2.069 0.394 0.373 0.944 0.556 CB 1.629 20 residues pruned to eliminate duplicates Z: 7 3.680 1.336 0.362 0.354 1.000 0.167 O 0.966 6 residues pruned to eliminate duplicates Z: 6 6.467 1.578 0.390 0.546 1.000 0.200 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 5.387 1.552 0.417 0.542 0.800 0.400 CB 1.314 Z: 9 7.555 1.828 0.467 0.441 0.750 0.125 N 1.411 Z: 7 5.406 1.565 0.656 0.434 0.833 0.333 CB 1.094 7 residues pruned to eliminate duplicates Z: 9 7.505 1.779 0.681 0.333 0.875 0.125 N 1.217 9 residues pruned to eliminate duplicates Z: 6 5.148 1.446 0.462 0.454 1.000 1.000 N 1.141 6 residues pruned to eliminate duplicates Z: 17 14.963 1.842 0.444 0.704 0.938 0.625 CB 1.246 16 residues pruned to eliminate duplicates 6 1.508 1.648 0.498 0.217 0.800 0.400 CB 0.476 ? Z: 13 22.882 2.035 0.686 0.792 1.000 0.833 CB 1.490 13 residues pruned to eliminate duplicates Z: 13 13.993 1.955 0.388 0.806 0.917 0.750 CB 1.243 13 residues pruned to eliminate duplicates Z: 8 6.113 1.973 0.363 0.350 0.857 0.429 CB 1.178 8 residues pruned to eliminate duplicates Z: 8 7.922 2.058 0.452 0.389 1.000 0.286 CB 1.127 8 residues pruned to eliminate duplicates Z: 21 15.486 2.014 0.383 0.565 0.850 0.650 CB 1.373 21 residues pruned to eliminate duplicates Z: 14 14.040 1.886 0.614 0.666 0.769 0.538 CB 1.426 14 residues pruned to eliminate duplicates Z: 25 21.474 1.944 0.617 0.633 0.875 0.458 CB 1.407 32 residues pruned to eliminate duplicates Z: 13 18.139 1.951 0.651 0.750 0.917 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 9 12.007 1.856 0.722 0.643 0.875 0.625 CB 1.327 9 residues pruned to eliminate duplicates Z: 6 10.695 1.848 0.808 0.829 1.000 1.000 CB 1.077 6 residues pruned to eliminate duplicates Z: 13 22.469 1.996 0.714 0.825 1.000 0.667 CB 1.431 13 residues pruned to eliminate duplicates Z: 8 6.403 1.848 0.315 0.406 0.857 0.429 CB 1.283 Z: 8 4.197 1.587 0.799 0.434 0.714 0.571 CB 0.833 8 residues pruned to eliminate duplicates Z: 7 8.123 1.989 0.541 0.429 0.833 0.500 CB 1.398 22 residues pruned to eliminate duplicates Z: 10 12.514 1.924 0.216 0.843 0.889 0.333 CA 1.494 7 residues pruned to eliminate duplicates Z: 12 14.147 1.762 0.392 0.766 1.000 0.455 CB 1.374 11 residues pruned to eliminate duplicates Z: 11 11.839 1.797 0.404 0.776 0.900 0.700 N 1.292 11 residues pruned to eliminate duplicates Z: 12 10.964 1.849 0.277 0.703 0.818 0.545 CB 1.422 12 residues pruned to eliminate duplicates Z: 9 13.433 2.000 0.465 0.728 0.875 0.625 CB 1.508 9 residues pruned to eliminate duplicates Z: 8 11.734 1.953 0.475 0.770 1.000 0.571 N 1.212 8 residues pruned to eliminate duplicates Z: 9 4.459 1.834 0.413 0.653 0.750 0.500 N 0.703 9 residues pruned to eliminate duplicates Z: 9 11.795 1.838 0.399 0.846 1.000 0.375 N 1.205 9 residues pruned to eliminate duplicates Z: 8 15.479 1.883 0.772 0.810 1.000 0.429 N 1.339 8 residues pruned to eliminate duplicates Z: 11 11.087 1.688 0.740 0.767 0.900 0.400 N 1.047 11 residues pruned to eliminate duplicates Z: 11 9.710 1.672 0.607 0.824 0.800 0.500 N 1.079 11 residues pruned to eliminate duplicates Z: 12 7.242 1.870 0.087 0.283 0.909 0.545 CB 1.509 Z: 8 5.033 1.543 0.728 0.596 0.571 0.143 N 1.139 8 residues pruned to eliminate duplicates Z: 12 6.364 1.862 0.242 0.557 0.636 0.364 CB 1.234 30 residues pruned to eliminate duplicates Z: 6 4.776 1.599 0.358 0.461 0.800 0.400 CB 1.279 6 residues pruned to eliminate duplicates Z: 20 10.231 1.994 0.421 0.347 0.737 0.474 CB 1.328 20 residues pruned to eliminate duplicates Z: 19 11.585 1.964 0.495 0.418 0.833 0.556 CB 1.216 19 residues pruned to eliminate duplicates Z: 17 8.384 1.997 0.506 0.327 0.625 0.438 CB 1.348 17 residues pruned to eliminate duplicates Z: 17 11.448 1.987 0.475 0.414 0.812 0.375 CB 1.315 17 residues pruned to eliminate duplicates Z: 11 9.862 1.984 0.511 0.409 0.800 0.500 CB 1.430 11 residues pruned to eliminate duplicates Z: 22 12.495 1.880 0.449 0.435 0.857 0.429 CB 1.250 22 residues pruned to eliminate duplicates Z: 21 14.559 1.945 0.530 0.506 0.800 0.600 CB 1.360 21 residues pruned to eliminate duplicates Z: 17 12.697 1.954 0.525 0.539 0.750 0.688 CB 1.367 17 residues pruned to eliminate duplicates Z: 19 13.997 1.956 0.449 0.576 0.833 0.667 CB 1.298 19 residues pruned to eliminate duplicates Z: 29 18.957 1.951 0.474 0.543 0.857 0.571 CB 1.393 34 residues pruned to eliminate duplicates Z: 6 3.917 1.561 0.391 0.323 0.800 0.400 O 1.225 Z: 8 9.028 1.656 0.654 0.716 1.000 0.571 N 1.024 7 residues pruned to eliminate duplicates Z: 8 6.907 1.542 0.501 0.587 1.000 0.571 CB 1.038 8 residues pruned to eliminate duplicates Z: 10 5.125 1.714 0.301 0.500 0.778 0.444 CB 0.985 10 residues pruned to eliminate duplicates Z: 7 2.668 1.472 0.567 0.363 0.667 0.333 CB 0.821 Z: 8 7.838 1.619 0.230 0.892 1.000 0.714 CB 1.069 15 residues pruned to eliminate duplicates Z: 8 7.402 1.624 0.330 0.841 1.000 0.571 CB 0.966 8 residues pruned to eliminate duplicates Z: 8 8.275 1.616 0.345 0.864 1.000 0.714 CB 1.055 7 residues pruned to eliminate duplicates Z: 8 7.068 1.638 0.429 0.809 0.857 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 11 17.027 2.002 0.615 0.881 1.000 0.900 CB 1.205 11 residues pruned to eliminate duplicates Z: 13 12.922 1.864 0.563 0.849 1.000 0.750 CB 0.948 13 residues pruned to eliminate duplicates Z: 17 13.796 1.892 0.435 0.607 1.000 0.688 CB 1.148 13 residues pruned to eliminate duplicates Z: 13 12.527 1.948 0.425 0.759 0.917 0.500 CB 1.129 13 residues pruned to eliminate duplicates Z: 19 14.952 1.831 0.645 0.642 0.889 0.500 CB 1.152 17 residues pruned to eliminate duplicates Z: 13 15.834 1.857 0.625 0.806 0.917 0.500 CB 1.265 13 residues pruned to eliminate duplicates Z: 17 13.735 1.913 0.409 0.624 1.000 0.562 CB 1.133 17 residues pruned to eliminate duplicates Z: 18 13.515 1.876 0.448 0.659 1.000 0.471 CB 1.041 20 residues pruned to eliminate duplicates Z: 10 9.957 1.982 0.424 0.847 0.889 0.778 CB 0.983 10 residues pruned to eliminate duplicates Z: 18 10.765 1.868 0.364 0.642 1.000 0.588 CB 0.897 18 residues pruned to eliminate duplicates Z: 16 13.841 2.011 0.547 0.652 0.867 0.600 CB 1.151 16 residues pruned to eliminate duplicates Z: 20 12.106 1.814 0.522 0.656 0.947 0.632 CB 0.918 20 residues pruned to eliminate duplicates Z: 19 12.263 1.880 0.536 0.597 0.889 0.500 CB 1.026 19 residues pruned to eliminate duplicates Z: 15 11.283 1.951 0.803 0.528 0.786 0.500 CB 1.061 15 residues pruned to eliminate duplicates Z: 10 6.454 1.716 0.419 0.604 0.778 0.222 CB 1.028 6 residues pruned to eliminate duplicates Z: 10 15.143 1.977 0.618 0.850 1.000 0.889 CB 1.169 10 residues pruned to eliminate duplicates Z: 23 33.358 2.054 0.809 0.871 0.955 0.727 CB 1.463 23 residues pruned to eliminate duplicates Z: 14 17.429 2.041 0.614 0.808 0.923 0.615 CB 1.215 14 residues pruned to eliminate duplicates Z: 22 27.375 2.030 0.653 0.833 0.905 0.571 CB 1.476 22 residues pruned to eliminate duplicates Z: 22 29.433 2.089 0.624 0.824 0.905 0.524 CB 1.580 22 residues pruned to eliminate duplicates Z: 22 29.348 2.106 0.581 0.849 0.952 0.667 CB 1.497 22 residues pruned to eliminate duplicates Z: 23 29.067 2.058 0.584 0.844 0.955 0.591 CB 1.482 23 residues pruned to eliminate duplicates Z: 22 26.363 2.091 0.666 0.863 0.857 0.524 CB 1.413 22 residues pruned to eliminate duplicates Z: 35 27.976 2.096 0.673 0.683 0.853 0.588 CB 1.357 41 residues pruned to eliminate duplicates Z: 17 22.927 2.089 0.569 0.898 0.938 0.875 CB 1.335 17 residues pruned to eliminate duplicates Z: 17 21.210 2.074 0.689 0.789 0.812 0.688 N 1.445 17 residues pruned to eliminate duplicates Z: 16 23.264 2.107 0.799 0.804 0.800 0.533 CB 1.519 16 residues pruned to eliminate duplicates Z: 24 31.026 2.009 0.908 0.853 0.913 0.391 CB 1.366 26 residues pruned to eliminate duplicates Z: 14 27.571 2.197 0.577 0.916 1.000 0.923 CB 1.559 14 residues pruned to eliminate duplicates Z: 22 29.433 2.077 0.758 0.835 0.905 0.714 CB 1.456 22 residues pruned to eliminate duplicates Z: 18 22.638 2.064 0.785 0.711 0.824 0.647 N 1.494 18 residues pruned to eliminate duplicates Z: 24 15.337 1.974 0.679 0.735 0.739 0.609 CB 1.057 24 residues pruned to eliminate duplicates Z: 8 6.860 1.730 0.707 0.708 0.714 0.714 CB 1.018 8 residues pruned to eliminate duplicates Z: 17 14.825 2.042 0.470 0.527 0.938 0.625 CB 1.283 13 residues pruned to eliminate duplicates Z: 9 6.307 1.665 0.292 0.524 0.875 0.625 O 1.156 9 residues pruned to eliminate duplicates Z: 16 10.850 1.981 0.560 0.305 0.800 0.333 CB 1.408 16 residues pruned to eliminate duplicates Z: 12 11.935 2.062 0.286 0.337 1.000 0.636 CB 1.622 12 residues pruned to eliminate duplicates Z: 29 20.643 2.008 0.471 0.559 0.893 0.571 CB 1.396 29 residues pruned to eliminate duplicates Z: 9 12.144 1.667 0.638 0.621 1.000 0.500 N 1.403 9 residues pruned to eliminate duplicates Z: 12 11.943 2.057 0.359 0.406 1.000 0.455 CB 1.422 12 residues pruned to eliminate duplicates Z: 17 8.653 1.830 0.303 0.341 0.875 0.625 CB 1.233 17 residues pruned to eliminate duplicates Z: 7 4.522 1.986 -0.012 0.502 0.833 0.667 CB 1.126 7 residues pruned to eliminate duplicates Z: 14 7.068 1.970 0.094 0.380 0.769 0.385 CB 1.345 16 residues pruned to eliminate duplicates Z: 11 6.784 1.702 0.174 0.590 0.800 0.500 CB 1.231 8 residues pruned to eliminate duplicates Z: 7 10.837 1.987 0.387 0.850 1.000 0.833 CB 1.189 21 residues pruned to eliminate duplicates Z: 10 8.106 1.625 0.390 0.661 0.778 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 7 8.311 1.825 0.143 0.864 1.000 0.667 CB 1.192 8 residues pruned to eliminate duplicates Z: 9 7.913 1.764 0.190 0.750 0.875 0.750 CB 1.218 8 residues pruned to eliminate duplicates Z: 7 7.257 1.972 0.000 0.866 0.833 0.833 CB 1.320 7 residues pruned to eliminate duplicates Z: 15 12.135 2.013 0.238 0.451 0.929 0.571 CB 1.473 12 residues pruned to eliminate duplicates Z: 9 9.362 2.013 0.073 0.578 1.000 0.750 CB 1.421 9 residues pruned to eliminate duplicates Z: 15 10.260 1.979 0.427 0.440 0.857 0.357 CB 1.205 15 residues pruned to eliminate duplicates Z: 6 3.723 1.380 0.553 0.372 0.800 0.400 N 1.114 6 residues pruned to eliminate duplicates Z: 17 6.029 1.816 0.363 0.282 0.625 0.125 CB 1.245 Z: 7 2.318 1.444 0.552 0.343 0.500 0.333 CB 1.003 5 residues pruned to eliminate duplicates Z: 9 9.634 1.748 0.395 0.774 1.000 0.750 N 1.097 9 residues pruned to eliminate duplicates Z: 9 8.272 1.923 0.691 0.667 0.875 0.500 N 0.881 9 residues pruned to eliminate duplicates Z: 11 7.348 1.825 0.656 0.507 0.800 0.500 N 0.954 11 residues pruned to eliminate duplicates Z: 9 7.404 1.879 0.522 0.640 0.750 0.625 N 1.071 7 residues pruned to eliminate duplicates Z: 16 23.853 2.092 0.386 0.872 1.000 0.800 CB 1.547 17 residues pruned to eliminate duplicates Z: 22 32.291 2.094 0.605 0.875 0.952 0.714 CB 1.601 23 residues pruned to eliminate duplicates Z: 16 33.875 2.091 0.814 0.888 1.000 0.733 N 1.662 16 residues pruned to eliminate duplicates Z: 21 34.336 2.099 0.567 0.919 1.000 0.900 CB 1.646 21 residues pruned to eliminate duplicates Z: 21 25.097 1.984 0.672 0.732 1.000 0.700 N 1.373 21 residues pruned to eliminate duplicates Z: 25 30.560 1.983 0.706 0.777 1.000 0.708 CB 1.443 25 residues pruned to eliminate duplicates Z: 13 23.484 1.990 0.653 0.716 1.000 0.667 CB 1.695 13 residues pruned to eliminate duplicates Z: 12 10.077 1.788 0.527 0.590 0.727 0.364 CB 1.405 12 residues pruned to eliminate duplicates Z: 16 15.359 2.035 0.404 0.622 0.800 0.400 CB 1.546 16 residues pruned to eliminate duplicates Z: 15 15.905 2.049 0.247 0.697 0.929 0.500 CB 1.498 15 residues pruned to eliminate duplicates Z: 16 14.048 1.999 0.379 0.670 0.867 0.533 CB 1.297 16 residues pruned to eliminate duplicates Z: 15 17.516 2.061 0.346 0.720 0.929 0.357 CB 1.489 15 residues pruned to eliminate duplicates Z: 23 30.078 2.031 0.786 0.811 0.909 0.591 CB 1.483 23 residues pruned to eliminate duplicates Z: 16 11.568 1.982 0.801 0.452 0.800 0.400 CB 1.098 16 residues pruned to eliminate duplicates Z: 15 19.389 2.001 0.529 0.655 1.000 0.429 CB 1.467 15 residues pruned to eliminate duplicates Z: 19 21.530 1.986 0.693 0.692 0.889 0.389 CB 1.424 19 residues pruned to eliminate duplicates Z: 22 23.288 2.206 0.372 0.733 0.952 0.667 CB 1.430 Z: 8 14.594 2.149 0.273 0.758 1.000 0.714 N 1.602 8 residues pruned to eliminate duplicates Z: 11 6.288 1.857 0.387 0.583 0.700 0.600 CB 1.018 11 residues pruned to eliminate duplicates Z: 12 15.965 2.237 0.379 0.738 0.909 0.818 CB 1.386 12 residues pruned to eliminate duplicates Z: 20 15.226 2.101 0.397 0.497 0.789 0.421 CB 1.511 20 residues pruned to eliminate duplicates Z: 24 17.630 2.051 0.206 0.663 0.913 0.565 CB 1.401 24 residues pruned to eliminate duplicates Z: 20 17.778 2.221 0.241 0.631 0.947 0.474 CB 1.381 20 residues pruned to eliminate duplicates Z: 18 16.875 2.187 0.436 0.638 0.882 0.588 CB 1.298 18 residues pruned to eliminate duplicates Z: 20 20.046 2.193 0.425 0.676 0.895 0.316 CB 1.398 20 residues pruned to eliminate duplicates Z: 21 19.347 2.204 0.272 0.642 0.900 0.550 CB 1.501 43 residues pruned to eliminate duplicates Z: 15 14.429 2.229 0.264 0.664 0.929 0.500 CB 1.266 15 residues pruned to eliminate duplicates Z: 22 23.073 2.232 0.298 0.710 0.952 0.619 CB 1.508 Z: 6 5.660 1.973 0.037 0.433 1.000 0.400 CA 1.326 6 residues pruned to eliminate duplicates Z: 19 18.633 2.187 0.485 0.660 0.833 0.556 CB 1.398 19 residues pruned to eliminate duplicates Z: 6 4.240 1.633 0.989 0.394 0.600 0.600 CA 1.088 6 residues pruned to eliminate duplicates Z: 20 19.361 2.125 0.382 0.630 0.895 0.579 CB 1.496 20 residues pruned to eliminate duplicates Z: 20 21.317 2.197 0.503 0.621 0.895 0.632 CB 1.476 20 residues pruned to eliminate duplicates Z: 10 13.709 1.803 0.719 0.864 0.889 0.333 CB 1.216 9 residues pruned to eliminate duplicates Z: 10 15.415 2.002 0.495 0.826 1.000 0.556 CB 1.295 11 residues pruned to eliminate duplicates Z: 12 12.489 1.846 0.576 0.771 0.909 0.364 CB 1.120 12 residues pruned to eliminate duplicates Z: 7 10.513 2.002 0.497 0.688 0.833 0.167 CB 1.447 7 residues pruned to eliminate duplicates Z: 10 15.419 2.018 0.600 0.820 1.000 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 9 18.432 2.059 0.759 0.832 1.000 0.500 CB 1.350 10 residues pruned to eliminate duplicates Z: 10 17.229 2.018 0.641 0.857 1.000 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 12 8.755 1.804 0.478 0.681 0.818 0.273 CB 1.025 12 residues pruned to eliminate duplicates Z: 18 10.474 1.857 0.565 0.482 0.882 0.412 CB 1.009 10 residues pruned to eliminate duplicates Z: 11 12.754 1.685 0.505 0.846 0.900 0.600 CB 1.313 13 residues pruned to eliminate duplicates Z: 11 12.695 1.740 0.641 0.733 0.900 0.600 CB 1.267 11 residues pruned to eliminate duplicates Z: 12 11.429 1.880 0.747 0.463 0.818 0.273 CB 1.332 12 residues pruned to eliminate duplicates Z: 11 11.856 1.919 0.608 0.586 0.900 0.600 CB 1.243 11 residues pruned to eliminate duplicates Z: 8 15.912 2.072 0.666 0.860 1.000 0.714 CB 1.281 17 residues pruned to eliminate duplicates Z: 13 12.545 1.660 0.476 0.801 0.917 0.667 CB 1.239 12 residues pruned to eliminate duplicates Z: 10 20.421 2.407 0.850 0.845 1.000 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 24 12.787 2.081 0.491 0.508 0.783 0.522 CB 1.089 22 residues pruned to eliminate duplicates Z: 10 15.632 2.364 0.531 0.855 1.000 0.667 CB 1.062 12 residues pruned to eliminate duplicates Z: 10 14.832 2.294 0.999 0.769 0.889 0.778 CB 0.956 10 residues pruned to eliminate duplicates Z: 17 18.048 2.190 0.966 0.579 0.938 0.438 CB 1.037 17 residues pruned to eliminate duplicates Z: 10 18.128 2.304 0.741 0.783 1.000 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 19 15.122 2.208 0.575 0.411 0.889 0.278 CB 1.265 19 residues pruned to eliminate duplicates Z: 23 16.784 2.186 0.661 0.463 0.864 0.409 CB 1.186 23 residues pruned to eliminate duplicates Z: 12 19.638 2.270 0.918 0.696 1.000 0.545 CB 1.137 12 residues pruned to eliminate duplicates Z: 13 19.271 2.294 0.824 0.655 1.000 0.750 CB 1.151 13 residues pruned to eliminate duplicates Z: 24 22.771 2.215 0.666 0.527 1.000 0.522 CB 1.253 26 residues pruned to eliminate duplicates 6 1.501 1.089 0.874 0.400 0.800 0.400 N 0.457 ? Z: 6 3.947 1.642 0.392 0.231 0.800 0.000 O 1.321 6 residues pruned to eliminate duplicates Z: 24 20.892 2.208 0.745 0.536 0.913 0.522 CB 1.195 24 residues pruned to eliminate duplicates Z: 37 16.389 1.968 0.745 0.479 0.778 0.333 CB 1.044 37 residues pruned to eliminate duplicates Z: 24 19.414 2.156 0.793 0.470 0.913 0.522 CB 1.183 24 residues pruned to eliminate duplicates Z: 24 19.310 2.176 0.688 0.476 0.913 0.478 CB 1.231 24 residues pruned to eliminate duplicates Z: 21 6.901 1.994 0.328 0.229 0.750 0.350 CB 1.066 30 residues pruned to eliminate duplicates Z: 11 3.082 1.864 0.298 0.211 0.600 0.300 CB 0.944 Z: 8 5.254 1.915 0.525 0.334 0.714 0.429 CB 1.142 15 residues pruned to eliminate duplicates Z: 6 3.252 1.560 0.049 0.304 1.000 0.800 CB 1.105 6 residues pruned to eliminate duplicates Z: 9 5.908 1.941 0.485 0.308 1.000 0.375 CB 0.897 10 residues pruned to eliminate duplicates Z: 9 4.787 1.333 0.380 0.724 0.875 0.500 CB 0.859 8 residues pruned to eliminate duplicates Z: 7 8.347 1.551 0.336 0.728 1.000 0.333 N 1.340 7 residues pruned to eliminate duplicates Z: 7 8.579 1.506 0.522 0.730 1.000 0.667 O 1.242 7 residues pruned to eliminate duplicates Z: 11 8.800 1.673 0.409 0.520 0.900 0.400 CB 1.287 11 residues pruned to eliminate duplicates Z: 10 9.118 1.663 0.433 0.529 1.000 0.667 CB 1.239 10 residues pruned to eliminate duplicates Z: 6 4.877 1.652 0.638 0.546 0.800 0.600 N 0.963 6 residues pruned to eliminate duplicates Z: 10 9.327 1.700 0.470 0.564 1.000 0.556 CB 1.169 10 residues pruned to eliminate duplicates Z: 14 5.566 1.607 0.350 0.441 0.769 0.308 N 0.983 14 residues pruned to eliminate duplicates Z: 19 6.883 1.534 0.419 0.360 0.889 0.333 N 0.975 19 residues pruned to eliminate duplicates 377 residues left after pruning, divided into chains as follows: A: 19 B: 7 C: 7 D: 6 E: 6 F: 6 G: 9 H: 8 I: 9 J: 17 K: 10 L: 13 M: 29 N: 8 O: 8 P: 16 Q: 46 R: 12 S: 13 T: 22 U: 6 V: 7 W: 10 X: 10 Y: 24 Z: 9 Z: 15 Z: 25 CC for partial structure against native data = 21.06 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.569, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.649, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.720, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.724, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.723, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.721, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.718, 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) 3253 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 661 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 21.220 2.173 0.440 0.877 1.000 0.692 CB 1.366 B: 22 30.009 2.043 0.539 0.913 0.952 0.952 N 1.548 C: 9 12.285 2.295 0.532 0.894 0.875 0.875 CB 1.012 D: 15 8.295 1.857 0.254 0.347 0.857 0.500 CB 1.312 E: 15 18.578 2.090 0.531 0.829 0.857 0.643 CB 1.362 15 residues pruned to eliminate duplicates F: 13 22.780 2.208 0.441 0.856 1.000 0.833 CB 1.525 13 residues pruned to eliminate duplicates G: 22 35.908 2.107 0.781 0.910 1.000 0.810 CB 1.481 22 residues pruned to eliminate duplicates H: 12 16.803 2.096 0.246 0.864 1.000 0.636 CB 1.423 I: 18 12.834 2.043 0.306 0.443 0.824 0.647 CB 1.502 15 residues pruned to eliminate duplicates J: 20 18.032 2.086 0.437 0.720 0.895 0.421 CB 1.264 10 residues pruned to eliminate duplicates K: 19 17.636 2.009 0.537 0.658 1.000 0.556 CB 1.163 18 residues pruned to eliminate duplicates L: 12 13.261 1.768 0.398 0.820 0.909 0.727 CB 1.348 M: 13 13.240 2.061 0.350 0.408 1.000 0.667 CB 1.514 12 residues pruned to eliminate duplicates N: 8 10.759 2.024 0.451 0.739 0.857 0.857 CB 1.304 9 residues pruned to eliminate duplicates O: 14 20.641 2.080 0.486 0.852 0.846 0.769 CB 1.619 14 residues pruned to eliminate duplicates P: 10 9.259 2.036 0.199 0.335 1.000 0.667 CB 1.514 Q: 12 6.673 1.882 0.303 0.275 0.909 0.545 N 1.165 12 residues pruned to eliminate duplicates R: 10 4.714 1.884 0.582 0.217 0.667 0.222 CB 1.103 S: 16 21.218 2.123 0.350 0.831 1.000 0.733 CB 1.436 13 residues pruned to eliminate duplicates T: 6 3.020 1.548 0.252 0.784 1.000 0.600 CB 0.543 U: 22 26.864 2.005 0.423 0.877 1.000 0.810 CB 1.493 22 residues pruned to eliminate duplicates V: 11 8.776 1.904 0.252 0.755 0.800 0.500 CB 1.159 W: 6 7.714 1.882 0.237 0.817 1.000 0.800 N 1.125 X: 13 17.106 1.955 0.237 0.840 1.000 0.833 CB 1.524 6 1.493 1.585 0.284 0.325 0.800 0.600 CB 0.497 ? Y: 22 24.382 2.008 0.679 0.847 0.905 0.667 CB 1.295 17 residues pruned to eliminate duplicates Z: 8 9.744 1.845 0.588 0.550 1.000 0.571 CB 1.197 Z: 11 19.901 2.114 0.440 0.831 1.000 0.800 CB 1.554 11 residues pruned to eliminate duplicates Z: 8 10.841 2.097 0.218 0.881 1.000 0.857 CB 1.161 8 residues pruned to eliminate duplicates Z: 14 9.206 1.841 0.387 0.388 0.769 0.385 CB 1.464 8 residues pruned to eliminate duplicates Z: 27 16.658 2.096 0.768 0.473 0.808 0.500 CB 1.122 9 residues pruned to eliminate duplicates Z: 21 30.603 2.017 0.630 0.914 1.000 0.800 CB 1.473 20 residues pruned to eliminate duplicates Z: 16 15.545 2.018 -0.050 0.897 1.000 0.933 CB 1.499 16 residues pruned to eliminate duplicates Z: 6 11.828 1.641 0.894 0.779 1.000 0.600 CA 1.331 Z: 8 6.067 1.840 0.215 0.795 1.000 0.857 CB 0.792 Z: 8 7.770 1.626 0.082 0.644 1.000 0.714 CB 1.459 Z: 22 11.401 1.927 0.339 0.326 0.857 0.667 CB 1.363 21 residues pruned to eliminate duplicates Z: 8 6.316 1.644 0.565 0.280 1.000 0.714 N 1.190 Z: 8 13.260 1.910 0.310 0.841 1.000 1.000 N 1.493 8 residues pruned to eliminate duplicates Z: 24 26.737 1.971 0.783 0.840 0.913 0.522 CB 1.296 24 residues pruned to eliminate duplicates Z: 21 31.206 2.135 0.480 0.881 1.000 0.750 N 1.599 21 residues pruned to eliminate duplicates Z: 12 9.692 1.798 0.292 0.479 0.818 0.364 CB 1.571 12 residues pruned to eliminate duplicates Z: 21 20.257 2.043 0.150 0.925 0.950 0.900 CB 1.425 21 residues pruned to eliminate duplicates Z: 9 5.796 1.722 0.559 0.371 0.750 0.375 CB 1.169 Z: 7 7.653 2.126 0.417 0.855 1.000 0.833 CB 0.766 Z: 12 15.721 2.091 0.473 0.857 1.000 0.909 CB 1.134 12 residues pruned to eliminate duplicates Z: 10 7.781 1.943 0.133 0.361 1.000 0.556 CB 1.368 10 residues pruned to eliminate duplicates Z: 24 19.414 1.904 0.588 0.817 0.870 0.609 CB 1.169 24 residues pruned to eliminate duplicates Z: 7 4.518 1.801 0.078 0.862 1.000 0.833 CB 0.697 6 residues pruned to eliminate duplicates Z: 16 16.732 1.855 0.466 0.897 0.933 0.733 CB 1.219 Z: 23 22.143 2.037 0.443 0.846 0.909 0.500 CB 1.312 23 residues pruned to eliminate duplicates Z: 6 8.243 1.635 0.372 0.767 1.000 0.400 N 1.296 6 residues pruned to eliminate duplicates Z: 7 10.883 1.898 0.221 0.803 1.000 0.833 CB 1.473 7 residues pruned to eliminate duplicates Z: 6 3.980 1.541 0.220 0.473 0.800 0.600 N 1.216 Z: 21 13.192 1.900 0.420 0.572 0.900 0.650 CB 1.133 6 residues pruned to eliminate duplicates Z: 11 12.490 1.864 0.543 0.758 0.900 0.500 CB 1.213 Z: 12 16.929 2.003 0.529 0.774 1.000 0.818 CB 1.308 12 residues pruned to eliminate duplicates Z: 10 6.261 1.906 0.416 0.811 0.778 0.667 CB 0.758 10 residues pruned to eliminate duplicates Z: 9 7.659 1.945 0.588 0.878 0.875 0.750 CB 0.727 9 residues pruned to eliminate duplicates Z: 8 3.183 1.644 0.238 0.215 0.857 0.429 CB 0.965 8 residues pruned to eliminate duplicates Z: 15 18.636 1.869 0.626 0.816 1.000 0.786 CB 1.245 13 residues pruned to eliminate duplicates Z: 9 10.635 2.085 0.312 0.389 1.000 0.500 CB 1.547 12 residues pruned to eliminate duplicates Z: 13 22.527 1.924 0.923 0.773 0.917 0.667 CB 1.506 13 residues pruned to eliminate duplicates Z: 11 7.819 2.122 0.432 0.769 0.900 0.700 CB 0.713 11 residues pruned to eliminate duplicates Z: 9 10.876 1.992 0.493 0.869 0.875 0.875 CB 1.079 9 residues pruned to eliminate duplicates Z: 11 5.977 1.921 -0.018 0.422 0.800 0.400 CB 1.359 Z: 7 3.675 1.819 0.020 0.475 1.000 0.500 CB 0.830 Z: 7 6.443 1.577 0.255 0.753 0.833 0.667 N 1.273 7 residues pruned to eliminate duplicates 6 1.795 1.490 0.281 0.100 0.600 0.400 CB 1.168 ? Z: 8 6.269 1.931 0.092 0.645 0.857 0.714 CB 1.145 Z: 7 7.000 2.100 0.368 0.345 0.833 0.667 O 1.412 Z: 11 14.512 2.160 0.365 0.455 1.000 0.600 CB 1.630 11 residues pruned to eliminate duplicates Z: 17 13.997 1.792 0.356 0.646 1.000 0.688 CB 1.257 Z: 13 9.875 1.867 0.592 0.397 0.917 0.583 CB 1.166 13 residues pruned to eliminate duplicates Z: 22 33.135 2.085 0.737 0.908 1.000 0.857 CB 1.418 23 residues pruned to eliminate duplicates 6 1.855 1.427 0.080 0.296 0.800 0.400 CB 0.845 ? Z: 9 3.501 1.540 0.262 0.341 0.625 0.500 CB 1.211 8 residues pruned to eliminate duplicates Z: 8 8.419 1.817 0.561 0.673 0.857 0.714 CB 1.115 Z: 22 22.965 1.973 0.386 0.887 1.000 0.905 CB 1.321 21 residues pruned to eliminate duplicates Z: 8 12.313 1.868 0.981 0.823 0.857 0.714 CB 1.109 Z: 6 5.786 1.666 0.326 0.819 1.000 0.800 CB 0.888 Z: 8 5.435 1.889 0.571 0.732 1.000 1.000 CB 0.562 Z: 6 5.669 1.749 0.381 0.479 0.800 0.800 CB 1.341 Z: 16 11.042 1.765 0.265 0.527 0.867 0.533 CB 1.435 16 residues pruned to eliminate duplicates Z: 15 15.642 2.070 0.175 0.845 0.929 0.857 CB 1.376 15 residues pruned to eliminate duplicates Z: 10 9.558 1.904 0.428 0.827 1.000 0.667 CB 0.883 10 residues pruned to eliminate duplicates Z: 23 25.045 1.992 0.441 0.900 1.000 0.909 CB 1.329 23 residues pruned to eliminate duplicates Z: 6 4.041 1.871 0.095 0.484 0.800 0.400 CB 1.121 Z: 16 24.598 2.044 0.549 0.904 1.000 0.800 CB 1.429 15 residues pruned to eliminate duplicates Z: 16 19.401 1.720 0.587 0.877 1.000 0.800 O 1.332 13 residues pruned to eliminate duplicates Z: 11 11.435 1.929 0.326 0.725 0.900 0.700 CB 1.282 11 residues pruned to eliminate duplicates Z: 13 8.674 1.700 0.761 0.426 0.667 0.500 CB 1.354 13 residues pruned to eliminate duplicates Z: 8 4.709 1.507 1.172 0.346 0.714 0.429 N 0.900 6 1.618 1.506 0.544 0.562 0.600 0.600 N 0.488 ? Z: 14 14.793 1.914 0.277 0.827 1.000 0.769 CB 1.265 14 residues pruned to eliminate duplicates Z: 6 2.356 1.505 0.364 0.520 1.000 0.600 CB 0.503 Z: 11 4.587 1.838 0.022 0.314 0.900 0.600 CB 1.053 11 residues pruned to eliminate duplicates Z: 20 29.082 2.137 0.210 0.918 1.000 0.895 N 1.820 20 residues pruned to eliminate duplicates Z: 7 5.344 1.837 0.337 0.482 0.833 0.500 CB 1.085 Z: 21 32.138 2.095 0.624 0.895 1.000 1.000 N 1.514 21 residues pruned to eliminate duplicates Z: 19 8.270 1.689 0.264 0.532 0.889 0.556 CB 0.995 19 residues pruned to eliminate duplicates Z: 9 3.939 1.598 0.317 0.348 0.875 0.375 CB 0.892 Z: 7 6.673 1.682 0.433 0.511 0.833 0.667 O 1.342 Z: 8 10.697 2.072 0.322 0.822 0.857 0.857 CB 1.303 8 residues pruned to eliminate duplicates Z: 18 11.902 1.758 0.435 0.557 0.824 0.588 CB 1.314 18 residues pruned to eliminate duplicates Z: 12 12.065 1.734 0.784 0.751 0.818 0.545 CB 1.150 12 residues pruned to eliminate duplicates Z: 16 14.851 1.840 0.366 0.724 0.933 0.600 CB 1.336 16 residues pruned to eliminate duplicates Z: 9 3.940 1.764 0.002 0.288 0.875 0.625 N 1.143 Z: 7 4.836 1.503 0.069 0.824 1.000 0.667 CB 0.927 5 residues pruned to eliminate duplicates Z: 8 10.406 1.848 0.707 0.709 1.000 0.714 CB 1.031 7 1.518 1.602 -0.247 0.287 0.667 0.500 CB 0.979 ? Z: 13 6.412 1.673 0.136 0.578 0.917 0.500 CB 0.986 12 residues pruned to eliminate duplicates Z: 10 9.674 1.611 0.300 0.813 1.000 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 9 6.039 1.677 0.427 0.526 1.000 0.125 CB 0.870 9 residues pruned to eliminate duplicates Z: 15 5.754 1.734 0.352 0.497 0.714 0.286 CB 0.921 8 residues pruned to eliminate duplicates Z: 10 8.924 1.676 0.644 0.729 0.778 0.444 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 5.350 1.452 0.210 0.574 1.000 0.700 CB 0.897 10 residues pruned to eliminate duplicates Z: 10 20.931 1.861 1.030 0.882 1.000 0.667 CB 1.337 10 residues pruned to eliminate duplicates Z: 11 14.495 1.901 0.444 0.701 1.000 0.700 CB 1.391 11 residues pruned to eliminate duplicates Z: 7 3.210 1.732 0.896 0.386 0.500 0.333 CB 0.901 Z: 17 12.687 1.819 0.324 0.680 0.938 0.625 CB 1.190 17 residues pruned to eliminate duplicates Z: 20 8.733 1.686 0.316 0.521 0.789 0.526 CB 1.120 20 residues pruned to eliminate duplicates Z: 19 19.547 1.797 0.657 0.856 0.944 0.667 CB 1.208 19 residues pruned to eliminate duplicates Z: 12 13.286 2.011 0.533 0.648 0.818 0.455 CB 1.384 12 residues pruned to eliminate duplicates Z: 7 2.696 1.469 0.410 0.386 0.667 0.167 N 0.899 Z: 8 11.834 1.852 0.931 0.829 1.000 0.857 CB 0.941 8 residues pruned to eliminate duplicates 6 1.393 1.300 -0.151 0.358 0.800 0.400 N 0.823 ? Z: 6 6.157 1.697 -0.059 0.714 1.000 1.000 O 1.420 6 residues pruned to eliminate duplicates Z: 14 15.069 1.893 0.411 0.678 1.000 0.615 CB 1.329 18 residues pruned to eliminate duplicates Z: 7 4.488 1.882 0.197 0.855 1.000 0.667 CB 0.600 5 residues pruned to eliminate duplicates Z: 14 4.844 1.751 -0.079 0.441 0.846 0.462 CB 1.046 12 residues pruned to eliminate duplicates Z: 16 13.928 2.039 0.301 0.471 0.933 0.600 CB 1.496 16 residues pruned to eliminate duplicates Z: 23 22.636 1.870 0.319 0.905 0.955 0.636 CB 1.459 23 residues pruned to eliminate duplicates Z: 8 3.518 1.629 0.459 0.272 0.714 0.429 CB 1.014 Z: 7 5.698 1.564 0.261 0.652 0.833 0.500 CB 1.229 Z: 22 28.697 2.044 0.903 0.888 0.905 0.571 CB 1.283 27 residues pruned to eliminate duplicates Z: 8 6.084 1.869 0.182 0.291 1.000 0.429 CB 1.316 Z: 7 6.690 1.673 0.288 0.853 1.000 0.667 CB 0.937 Z: 9 4.410 1.743 0.531 0.324 0.625 0.375 CB 1.134 9 residues pruned to eliminate duplicates Z: 14 9.628 1.941 0.192 0.389 0.923 0.615 CB 1.407 14 residues pruned to eliminate duplicates Z: 7 2.569 1.533 0.321 0.791 0.833 0.833 CB 0.481 Z: 10 16.110 2.285 0.928 0.812 0.889 0.667 CB 1.045 10 residues pruned to eliminate duplicates Z: 6 7.368 1.448 0.981 0.781 0.800 0.800 N 1.121 6 residues pruned to eliminate duplicates Z: 13 10.314 1.618 0.567 0.696 0.917 0.417 CB 1.071 11 residues pruned to eliminate duplicates Z: 14 7.079 1.698 0.281 0.362 0.923 0.615 CB 1.135 19 residues pruned to eliminate duplicates Z: 10 5.153 1.729 0.323 0.402 0.778 0.556 CB 1.071 Z: 9 3.759 1.895 0.076 0.352 0.875 0.625 CB 0.874 Z: 6 3.842 1.864 -0.100 0.445 0.800 0.800 CB 1.354 Z: 12 7.438 2.044 0.224 0.266 0.909 0.636 CB 1.287 12 residues pruned to eliminate duplicates Z: 14 8.540 1.886 0.922 0.326 0.846 0.385 CB 0.935 14 residues pruned to eliminate duplicates Z: 15 18.961 1.761 0.642 0.829 1.000 0.500 CB 1.319 15 residues pruned to eliminate duplicates Z: 19 20.425 1.757 0.661 0.876 0.944 0.556 CB 1.270 19 residues pruned to eliminate duplicates Z: 7 5.529 1.591 0.370 0.533 0.833 0.333 CB 1.203 Z: 22 21.091 1.988 0.365 0.897 0.952 0.905 CB 1.275 22 residues pruned to eliminate duplicates Z: 7 2.053 1.626 -0.103 0.744 0.833 0.500 CB 0.554 Z: 11 5.121 1.643 0.153 0.353 0.800 0.500 CB 1.253 Z: 6 2.855 1.203 0.489 0.495 1.000 0.800 CB 0.717 Z: 11 11.630 1.911 0.554 0.865 0.900 0.800 CB 1.008 13 residues pruned to eliminate duplicates Z: 7 7.932 1.807 0.120 0.831 1.000 1.000 CB 1.203 Z: 7 6.277 1.629 0.178 0.705 1.000 0.833 CB 1.108 Z: 8 8.169 1.800 0.064 0.782 1.000 0.714 CB 1.257 7 residues pruned to eliminate duplicates Z: 7 3.388 1.588 0.308 0.811 0.500 0.500 CB 1.016 Z: 7 3.933 1.837 0.110 0.265 0.667 0.333 CA 1.544 Z: 11 7.391 1.707 0.595 0.367 0.800 0.600 N 1.238 Z: 10 18.739 2.084 0.690 0.843 1.000 1.000 CB 1.320 12 residues pruned to eliminate duplicates Z: 13 16.138 1.911 0.418 0.711 0.917 0.833 CB 1.550 13 residues pruned to eliminate duplicates Z: 10 2.952 1.405 0.745 0.165 0.556 0.333 CB 1.086 Z: 7 3.508 1.317 1.028 0.415 0.667 0.333 CB 0.879 Z: 7 4.158 1.519 0.288 0.249 1.000 0.500 CB 1.158 6 1.733 1.430 0.607 0.318 0.800 0.600 CB 0.515 ? Z: 8 3.150 1.910 0.041 0.296 0.714 0.429 CB 1.053 Z: 15 9.050 1.492 0.666 0.499 0.929 0.571 CB 1.049 15 residues pruned to eliminate duplicates Z: 17 17.973 2.060 0.690 0.667 0.812 0.625 CB 1.361 17 residues pruned to eliminate duplicates Z: 8 8.607 1.745 0.404 0.662 1.000 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 6 2.380 1.569 0.627 0.376 0.600 0.600 CB 0.794 8 1.938 1.821 0.247 0.259 0.571 0.429 CB 0.744 ? Z: 9 9.690 1.752 0.402 0.768 1.000 0.625 CB 1.100 9 residues pruned to eliminate duplicates Z: 7 2.858 1.783 0.269 0.229 0.667 0.333 CB 1.061 7 residues pruned to eliminate duplicates Z: 17 9.380 1.881 0.381 0.382 0.750 0.500 CB 1.364 17 residues pruned to eliminate duplicates Z: 15 4.912 1.749 0.508 0.290 0.643 0.357 CB 0.979 7 1.567 1.419 0.213 0.249 0.667 0.333 CB 0.744 ? Z: 7 9.117 1.804 0.132 0.822 1.000 0.833 CB 1.378 7 residues pruned to eliminate duplicates Z: 9 6.061 1.549 0.754 0.810 0.875 0.750 CB 0.688 7 residues pruned to eliminate duplicates Z: 15 19.625 2.083 0.583 0.868 1.000 0.714 CB 1.162 17 residues pruned to eliminate duplicates Z: 8 10.042 2.017 0.582 0.521 0.857 0.714 CB 1.358 12 residues pruned to eliminate duplicates Z: 7 3.486 1.909 -0.043 0.483 1.000 0.333 CB 0.793 Z: 6 6.590 1.796 0.437 0.522 0.800 0.400 CB 1.397 Z: 7 4.038 1.664 0.879 0.331 0.667 0.333 N 0.952 Z: 6 3.756 1.399 0.423 0.611 1.000 0.200 CB 0.759 Z: 8 4.957 1.571 0.127 0.406 0.857 0.286 CB 1.362 8 residues pruned to eliminate duplicates Z: 6 3.347 1.124 0.683 0.626 1.000 0.400 CB 0.703 Z: 9 3.344 1.706 -0.043 0.265 0.875 0.375 CB 1.083 Z: 14 5.901 1.745 0.331 0.321 0.846 0.231 CB 1.015 Z: 9 9.025 1.583 0.605 0.803 1.000 0.625 N 0.963 9 residues pruned to eliminate duplicates Z: 10 6.111 1.558 0.884 0.850 0.778 0.778 CB 0.661 7 residues pruned to eliminate duplicates Z: 9 7.059 1.715 0.435 0.848 0.875 0.500 CB 0.860 9 residues pruned to eliminate duplicates Z: 7 7.124 1.737 -0.009 0.852 1.000 0.833 CB 1.250 8 residues pruned to eliminate duplicates Z: 9 3.744 1.360 0.504 0.486 0.875 0.625 CB 0.750 Z: 10 6.192 1.586 0.308 0.468 0.889 0.444 CB 1.157 9 residues pruned to eliminate duplicates Z: 6 2.523 1.552 0.505 0.447 0.600 0.600 CB 0.850 6 residues pruned to eliminate duplicates Z: 17 20.855 1.835 0.577 0.919 1.000 0.875 CB 1.270 17 residues pruned to eliminate duplicates Z: 6 6.495 1.475 0.377 0.652 1.000 0.800 N 1.242 Z: 9 2.912 1.814 0.286 0.323 0.750 0.500 CB 0.716 9 residues pruned to eliminate duplicates Z: 8 4.893 1.707 0.367 0.345 0.857 0.429 CB 1.094 8 residues pruned to eliminate duplicates Z: 9 4.115 1.583 0.407 0.335 0.875 0.375 CB 0.894 Z: 6 2.397 1.745 -0.246 0.437 1.000 0.400 CB 0.869 6 residues pruned to eliminate duplicates Z: 7 8.043 1.743 0.457 0.660 1.000 0.667 CB 1.115 5 residues pruned to eliminate duplicates Z: 7 2.438 1.847 -0.058 0.162 1.000 0.000 CB 0.865 Z: 17 5.022 1.594 0.369 0.400 0.750 0.375 CB 0.852 17 residues pruned to eliminate duplicates Z: 7 4.663 1.266 0.302 0.711 1.000 0.667 O 0.953 Z: 7 2.806 1.873 0.289 0.331 0.667 0.333 N 0.856 6 residues pruned to eliminate duplicates Z: 6 2.242 1.625 0.265 0.280 0.600 0.400 CA 1.042 Z: 7 4.103 1.370 0.333 0.463 0.833 0.667 O 1.143 Z: 9 2.224 1.530 0.021 0.484 0.625 0.375 CB 0.819 9 residues pruned to eliminate duplicates Z: 6 3.403 1.122 0.528 0.669 1.000 0.400 CB 0.759 6 residues pruned to eliminate duplicates Z: 6 2.619 1.395 0.190 0.454 1.000 0.800 CB 0.740 Z: 11 20.111 2.006 0.712 0.840 0.900 0.800 CB 1.535 11 residues pruned to eliminate duplicates Z: 6 3.637 1.543 -0.108 0.507 1.000 0.400 CB 1.175 Z: 7 2.596 1.175 0.598 0.383 0.667 0.333 N 0.959 Z: 6 3.593 1.484 0.249 0.398 1.000 0.400 CB 0.966 Z: 6 2.028 1.571 0.288 0.330 0.600 0.600 CB 0.901 Z: 21 12.776 1.868 0.402 0.403 0.800 0.550 CB 1.510 22 residues pruned to eliminate duplicates Z: 7 2.600 1.716 0.131 0.427 0.667 0.500 CB 0.885 Z: 14 3.880 1.551 0.232 0.375 0.692 0.308 CB 0.930 7 residues pruned to eliminate duplicates Z: 9 9.265 1.776 0.322 0.800 1.000 0.750 CB 1.073 8 residues pruned to eliminate duplicates 6 1.909 1.363 0.534 0.100 0.600 0.200 CB 1.134 ? Z: 6 4.753 1.579 0.437 0.479 1.000 0.400 CB 0.957 Z: 10 2.671 1.399 0.784 0.218 0.667 0.333 CB 0.745 Using tripeptides from previous cycle as seeds Z: 12 8.292 1.763 0.516 0.504 0.727 0.545 CB 1.281 12 residues pruned to eliminate duplicates Z: 16 19.432 1.807 0.518 0.886 1.000 0.867 CB 1.320 16 residues pruned to eliminate duplicates Z: 18 20.048 1.755 0.383 0.910 1.000 0.824 CB 1.421 18 residues pruned to eliminate duplicates Z: 12 14.858 1.966 0.524 0.724 0.909 0.636 CB 1.343 12 residues pruned to eliminate duplicates Z: 14 15.920 1.756 0.419 0.728 1.000 0.692 N 1.443 14 residues pruned to eliminate duplicates Z: 17 17.837 1.811 0.603 0.717 1.000 0.688 CB 1.262 17 residues pruned to eliminate duplicates Z: 13 17.112 1.862 0.816 0.822 1.000 0.750 CB 1.105 13 residues pruned to eliminate duplicates Z: 13 15.691 1.767 0.527 0.648 1.000 0.750 CB 1.462 13 residues pruned to eliminate duplicates Z: 14 15.994 1.820 0.605 0.742 0.923 0.692 CB 1.325 14 residues pruned to eliminate duplicates Z: 14 17.202 1.856 0.749 0.627 1.000 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 19 12.174 1.727 0.654 0.594 0.778 0.500 CB 1.180 19 residues pruned to eliminate duplicates Z: 16 13.706 1.784 0.630 0.644 0.867 0.733 CB 1.228 16 residues pruned to eliminate duplicates Z: 18 16.662 1.801 0.522 0.744 0.941 0.706 CB 1.259 18 residues pruned to eliminate duplicates Z: 18 15.192 1.821 0.536 0.760 0.882 0.706 CB 1.185 18 residues pruned to eliminate duplicates Z: 19 14.892 1.758 0.591 0.762 0.833 0.722 CB 1.193 19 residues pruned to eliminate duplicates Z: 17 20.051 1.870 0.614 0.776 1.000 0.812 CB 1.302 17 residues pruned to eliminate duplicates Z: 13 5.497 1.638 0.424 0.576 0.750 0.333 CB 0.843 13 residues pruned to eliminate duplicates Z: 9 4.351 1.757 0.114 0.436 0.750 0.375 CB 1.120 7 residues pruned to eliminate duplicates Z: 6 4.372 1.583 0.747 0.252 0.800 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 8 3.404 1.624 0.551 0.301 0.714 0.571 CB 0.893 8 residues pruned to eliminate duplicates Z: 9 10.412 1.917 0.580 0.687 1.000 0.750 CB 1.024 8 residues pruned to eliminate duplicates Z: 10 6.138 1.642 0.491 0.399 0.778 0.556 CB 1.196 Z: 9 2.521 1.588 0.126 0.381 0.625 0.500 CB 0.905 9 residues pruned to eliminate duplicates Z: 8 4.897 1.843 0.959 0.237 0.571 0.571 CA 1.218 8 residues pruned to eliminate duplicates Z: 8 3.227 1.680 0.200 0.325 0.571 0.429 CB 1.284 8 residues pruned to eliminate duplicates Z: 8 7.170 1.643 0.010 0.656 1.000 0.714 CA 1.413 8 residues pruned to eliminate duplicates Z: 8 10.518 1.695 0.237 0.804 1.000 0.714 CA 1.453 8 residues pruned to eliminate duplicates Z: 6 3.065 1.503 0.200 0.374 0.800 0.600 CB 1.087 Z: 7 4.506 1.616 0.601 0.240 0.833 0.333 N 1.152 Z: 6 5.897 1.361 0.726 0.605 1.000 0.400 N 1.016 7 residues pruned to eliminate duplicates Z: 8 7.806 1.548 0.823 0.651 0.714 0.286 N 1.272 6 residues pruned to eliminate duplicates Z: 8 2.828 1.671 0.173 0.454 0.571 0.143 N 1.000 8 residues pruned to eliminate duplicates Z: 8 6.035 1.867 0.340 0.451 0.714 0.143 N 1.342 8 residues pruned to eliminate duplicates Z: 20 13.562 1.786 0.292 0.623 0.895 0.632 CB 1.341 15 residues pruned to eliminate duplicates Z: 6 4.055 1.621 0.074 0.403 1.000 1.000 CB 1.153 6 residues pruned to eliminate duplicates Z: 18 14.777 1.813 0.359 0.685 0.941 0.765 CB 1.304 18 residues pruned to eliminate duplicates Z: 18 14.090 1.838 0.404 0.673 0.882 0.706 CB 1.281 18 residues pruned to eliminate duplicates Z: 6 5.009 1.499 0.345 0.447 1.000 0.400 O 1.173 6 residues pruned to eliminate duplicates Z: 17 14.850 1.870 0.307 0.648 0.938 0.688 CB 1.412 17 residues pruned to eliminate duplicates Z: 6 3.789 1.487 0.434 0.305 0.800 0.400 O 1.233 6 residues pruned to eliminate duplicates Z: 15 19.872 1.882 0.470 0.805 1.000 0.857 CB 1.471 15 residues pruned to eliminate duplicates Z: 9 3.550 1.489 0.689 0.548 0.750 0.500 CB 0.635 9 residues pruned to eliminate duplicates 6 1.069 1.721 0.112 0.251 0.400 0.200 CB 0.831 ? 6 1.306 1.748 0.167 0.250 0.400 0.000 CB 0.954 ? Z: 6 3.977 1.481 0.232 0.547 1.000 0.400 O 0.931 6 residues pruned to eliminate duplicates Z: 12 11.096 1.860 0.328 0.764 1.000 0.455 CB 1.071 12 residues pruned to eliminate duplicates Z: 13 8.530 1.890 0.039 0.653 0.833 0.333 CB 1.305 13 residues pruned to eliminate duplicates Z: 12 13.101 1.927 0.417 0.644 0.909 0.636 CB 1.391 11 residues pruned to eliminate duplicates Z: 11 16.577 1.884 0.480 0.808 1.000 0.700 CB 1.437 12 residues pruned to eliminate duplicates Z: 10 15.495 1.878 0.371 0.887 1.000 0.889 CB 1.447 10 residues pruned to eliminate duplicates Z: 13 12.322 1.927 0.343 0.752 0.833 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 8 12.264 2.064 0.367 0.749 1.000 0.714 CB 1.315 8 residues pruned to eliminate duplicates Z: 10 10.816 1.988 0.524 0.618 0.889 0.556 CB 1.197 9 residues pruned to eliminate duplicates Z: 10 12.752 1.785 0.394 0.904 1.000 0.889 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 15.792 2.095 0.555 0.783 1.000 0.571 CB 1.428 8 residues pruned to eliminate duplicates Z: 9 13.739 2.075 0.687 0.657 0.875 0.375 CB 1.371 9 residues pruned to eliminate duplicates Z: 8 8.694 1.880 0.432 0.478 0.857 0.286 CB 1.456 Z: 6 6.930 1.656 0.256 0.767 1.000 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 4.070 1.804 0.411 0.560 0.800 0.200 CB 0.844 6 residues pruned to eliminate duplicates Z: 21 7.374 1.846 0.289 0.492 0.750 0.400 CB 0.932 21 residues pruned to eliminate duplicates Z: 14 10.221 1.904 0.644 0.425 0.769 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 22 11.352 1.918 0.457 0.494 0.810 0.429 CB 1.102 23 residues pruned to eliminate duplicates Z: 7 4.305 1.636 0.639 0.537 0.500 0.167 CB 1.264 7 residues pruned to eliminate duplicates Z: 21 9.547 1.911 0.323 0.435 0.800 0.450 CB 1.129 21 residues pruned to eliminate duplicates Z: 23 9.785 1.787 0.419 0.500 0.818 0.364 CB 1.006 23 residues pruned to eliminate duplicates Z: 20 11.687 1.911 0.575 0.462 0.737 0.526 CB 1.257 20 residues pruned to eliminate duplicates Z: 15 8.436 2.000 0.332 0.342 0.857 0.571 CB 1.172 15 residues pruned to eliminate duplicates Z: 14 9.306 1.989 0.611 0.361 0.769 0.462 CB 1.217 14 residues pruned to eliminate duplicates Z: 21 11.819 1.900 0.304 0.463 0.900 0.700 CB 1.231 21 residues pruned to eliminate duplicates Z: 6 9.426 1.825 0.638 0.660 1.000 0.600 N 1.216 6 residues pruned to eliminate duplicates Z: 19 9.302 1.864 0.350 0.374 0.833 0.556 CB 1.196 19 residues pruned to eliminate duplicates Z: 20 11.610 1.826 0.463 0.492 0.947 0.737 CB 1.061 20 residues pruned to eliminate duplicates Z: 21 12.419 1.954 0.331 0.552 0.900 0.550 CB 1.127 23 residues pruned to eliminate duplicates Z: 6 4.335 1.494 0.127 0.449 1.000 0.000 C 1.213 Z: 8 9.882 1.536 0.593 0.798 1.000 0.857 CA 1.176 8 residues pruned to eliminate duplicates Z: 8 11.391 1.694 0.829 0.816 1.000 0.571 CB 1.056 7 residues pruned to eliminate duplicates Z: 7 9.071 1.754 0.463 0.769 1.000 0.667 N 1.137 7 residues pruned to eliminate duplicates Z: 9 10.011 1.692 0.672 0.695 0.875 0.625 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 6.874 1.685 0.418 0.587 0.875 0.500 CB 1.070 9 residues pruned to eliminate duplicates Z: 16 10.070 1.667 0.583 0.488 0.867 0.333 CB 1.151 9 residues pruned to eliminate duplicates Z: 7 5.009 1.543 0.182 0.877 0.833 0.500 CB 0.978 7 residues pruned to eliminate duplicates Z: 10 7.080 1.415 0.666 0.784 1.000 0.333 CB 0.780 9 residues pruned to eliminate duplicates Z: 7 6.748 1.682 0.222 0.849 1.000 0.333 CB 0.994 Z: 9 6.170 1.590 0.234 0.838 0.875 0.625 CB 0.950 17 residues pruned to eliminate duplicates Z: 12 16.972 1.876 0.951 0.802 1.000 0.545 CB 1.074 18 residues pruned to eliminate duplicates Z: 11 15.180 1.976 0.575 0.865 1.000 0.800 CB 1.130 11 residues pruned to eliminate duplicates Z: 17 13.623 1.860 0.574 0.601 0.938 0.625 CB 1.127 14 residues pruned to eliminate duplicates Z: 12 16.818 1.965 0.574 0.849 1.000 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 15 15.324 1.977 0.532 0.646 0.929 0.571 CB 1.271 15 residues pruned to eliminate duplicates Z: 14 10.097 1.817 0.375 0.757 0.923 0.538 CB 0.966 14 residues pruned to eliminate duplicates Z: 18 11.097 1.833 0.419 0.607 1.000 0.588 CB 0.934 18 residues pruned to eliminate duplicates Z: 17 13.559 1.917 0.448 0.623 1.000 0.562 CB 1.088 17 residues pruned to eliminate duplicates Z: 11 13.440 1.960 0.414 0.783 1.000 0.900 CB 1.195 11 residues pruned to eliminate duplicates Z: 17 13.021 1.911 0.462 0.636 1.000 0.625 CB 1.026 17 residues pruned to eliminate duplicates Z: 17 12.553 1.914 0.502 0.618 0.875 0.562 CB 1.116 17 residues pruned to eliminate duplicates Z: 13 10.293 1.925 0.482 0.660 0.917 0.750 CB 0.980 13 residues pruned to eliminate duplicates Z: 14 11.592 2.008 0.538 0.684 0.923 0.615 CB 0.952 14 residues pruned to eliminate duplicates Z: 10 9.160 1.829 0.933 0.801 1.000 0.444 CB 0.664 10 residues pruned to eliminate duplicates Z: 19 7.884 1.610 0.688 0.310 0.944 0.278 N 0.894 19 residues pruned to eliminate duplicates Z: 7 2.476 1.790 0.530 0.486 0.667 0.500 CB 0.562 7 residues pruned to eliminate duplicates Z: 17 9.948 1.894 0.270 0.532 0.812 0.438 CB 1.233 17 residues pruned to eliminate duplicates Z: 10 7.092 1.676 0.406 0.476 0.778 0.000 CB 1.320 10 residues pruned to eliminate duplicates Z: 11 9.380 1.904 0.736 0.525 0.800 0.500 N 1.095 11 residues pruned to eliminate duplicates Z: 12 9.335 1.786 0.774 0.739 0.818 0.364 CB 0.876 12 residues pruned to eliminate duplicates Z: 28 23.689 2.026 0.415 0.681 0.852 0.370 CB 1.581 28 residues pruned to eliminate duplicates Z: 25 27.312 2.015 0.745 0.778 0.875 0.417 CB 1.418 23 residues pruned to eliminate duplicates Z: 21 21.130 1.972 0.550 0.895 0.850 0.650 CB 1.304 21 residues pruned to eliminate duplicates Z: 15 24.685 2.193 0.730 0.823 0.857 0.500 CB 1.534 15 residues pruned to eliminate duplicates Z: 17 18.970 2.042 0.566 0.786 0.812 0.562 CB 1.420 17 residues pruned to eliminate duplicates Z: 14 19.924 2.187 0.568 0.792 0.846 0.615 CB 1.474 14 residues pruned to eliminate duplicates Z: 14 27.007 2.220 0.750 0.797 0.923 0.538 CB 1.610 16 residues pruned to eliminate duplicates Z: 14 25.302 2.188 0.883 0.809 0.846 0.538 CB 1.537 14 residues pruned to eliminate duplicates Z: 24 24.372 2.003 0.753 0.775 0.783 0.609 CB 1.450 24 residues pruned to eliminate duplicates Z: 17 19.570 2.037 0.733 0.741 0.812 0.688 N 1.375 17 residues pruned to eliminate duplicates Z: 26 26.738 1.999 0.899 0.686 0.840 0.320 CB 1.414 23 residues pruned to eliminate duplicates Z: 23 32.785 2.067 0.711 0.902 1.000 0.636 CB 1.410 26 residues pruned to eliminate duplicates Z: 24 19.729 1.964 0.621 0.820 0.783 0.478 CB 1.251 24 residues pruned to eliminate duplicates Z: 15 23.835 2.160 0.709 0.833 0.857 0.714 CB 1.510 15 residues pruned to eliminate duplicates Z: 20 16.735 1.980 0.766 0.601 0.737 0.526 CB 1.353 20 residues pruned to eliminate duplicates Z: 30 21.520 2.110 0.433 0.625 0.862 0.517 CB 1.362 39 residues pruned to eliminate duplicates Z: 9 5.554 1.661 0.027 0.561 1.000 0.500 CB 1.084 9 residues pruned to eliminate duplicates Z: 30 26.985 2.054 0.604 0.707 0.862 0.621 CB 1.462 30 residues pruned to eliminate duplicates Z: 9 9.935 2.073 0.121 0.841 1.000 0.875 CB 1.128 9 residues pruned to eliminate duplicates Z: 20 14.645 2.096 0.600 0.542 0.789 0.316 CB 1.218 20 residues pruned to eliminate duplicates Z: 15 15.214 2.072 0.420 0.561 0.857 0.143 CB 1.520 Z: 13 17.679 2.144 0.391 0.714 1.000 0.750 CB 1.409 13 residues pruned to eliminate duplicates Z: 11 8.610 1.963 0.421 0.661 0.700 0.500 CB 1.201 11 residues pruned to eliminate duplicates Z: 11 11.746 2.021 0.501 0.651 0.900 0.400 CB 1.182 11 residues pruned to eliminate duplicates Z: 24 18.495 2.000 0.583 0.563 0.870 0.522 CB 1.317 15 residues pruned to eliminate duplicates Z: 15 23.646 1.865 0.780 0.707 1.000 0.714 CB 1.578 21 residues pruned to eliminate duplicates Z: 12 15.820 2.028 0.635 0.713 0.818 0.636 CB 1.450 12 residues pruned to eliminate duplicates Z: 21 16.540 1.983 0.810 0.497 0.950 0.350 CB 1.088 21 residues pruned to eliminate duplicates Z: 22 14.256 2.010 0.399 0.567 0.857 0.333 CB 1.210 22 residues pruned to eliminate duplicates Z: 12 5.349 1.836 0.916 0.284 0.545 0.364 CB 1.071 12 residues pruned to eliminate duplicates Z: 22 13.590 1.927 0.586 0.600 0.810 0.571 CB 1.090 22 residues pruned to eliminate duplicates Z: 13 21.485 2.010 0.673 0.730 0.917 0.750 CB 1.636 13 residues pruned to eliminate duplicates Z: 13 19.648 2.032 0.694 0.770 0.917 0.750 CB 1.416 13 residues pruned to eliminate duplicates Z: 15 18.472 1.882 0.782 0.654 0.857 0.571 CB 1.488 15 residues pruned to eliminate duplicates Z: 9 8.106 1.943 0.575 0.526 0.750 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 9 10.937 1.831 1.516 0.384 0.875 0.375 CB 1.085 9 residues pruned to eliminate duplicates Z: 6 14.144 1.971 1.143 0.633 1.000 0.600 CB 1.322 6 residues pruned to eliminate duplicates Z: 16 13.286 2.029 0.523 0.447 0.867 0.733 CB 1.351 12 residues pruned to eliminate duplicates Z: 6 2.991 1.587 0.565 0.323 0.800 0.400 N 0.818 6 residues pruned to eliminate duplicates Z: 8 5.784 2.135 0.009 0.500 0.857 0.429 CB 1.184 8 residues pruned to eliminate duplicates Z: 14 11.205 2.089 0.252 0.459 0.846 0.615 CB 1.464 14 residues pruned to eliminate duplicates Z: 12 11.197 2.144 0.286 0.439 0.909 0.727 CB 1.435 12 residues pruned to eliminate duplicates Z: 11 12.756 2.259 0.211 0.469 0.900 0.800 CB 1.691 11 residues pruned to eliminate duplicates Z: 10 11.920 2.274 0.230 0.422 0.889 0.778 CB 1.734 10 residues pruned to eliminate duplicates Z: 12 10.432 1.894 0.580 0.276 0.909 0.455 CB 1.490 12 residues pruned to eliminate duplicates Z: 7 8.461 1.648 0.575 0.864 1.000 0.667 O 0.976 17 residues pruned to eliminate duplicates Z: 9 3.644 1.829 0.291 0.324 0.750 0.250 CB 0.884 9 residues pruned to eliminate duplicates Z: 9 6.756 1.805 -0.058 0.606 1.000 0.750 CB 1.270 9 residues pruned to eliminate duplicates Z: 14 7.085 1.862 0.300 0.376 0.769 0.385 CB 1.205 21 residues pruned to eliminate duplicates Z: 11 8.179 1.871 0.196 0.464 0.900 0.600 CB 1.332 8 residues pruned to eliminate duplicates Z: 12 8.737 1.910 0.117 0.414 0.909 0.455 CB 1.486 11 residues pruned to eliminate duplicates Z: 10 5.635 1.736 0.110 0.559 0.889 0.778 CB 1.035 10 residues pruned to eliminate duplicates Z: 12 6.737 1.869 0.339 0.328 0.727 0.455 CB 1.347 12 residues pruned to eliminate duplicates Z: 13 10.124 1.895 0.428 0.489 0.833 0.500 CB 1.310 13 residues pruned to eliminate duplicates Z: 6 4.967 1.942 0.068 0.284 1.000 0.600 CB 1.365 6 residues pruned to eliminate duplicates Z: 9 4.762 1.816 0.195 0.483 0.625 0.625 CA 1.263 9 residues pruned to eliminate duplicates Z: 12 11.840 1.996 0.440 0.640 0.909 0.636 N 1.199 12 residues pruned to eliminate duplicates Z: 15 13.092 1.941 0.565 0.559 0.857 0.571 N 1.269 15 residues pruned to eliminate duplicates Z: 22 28.455 2.059 0.342 0.889 1.000 0.857 CB 1.618 22 residues pruned to eliminate duplicates Z: 22 28.097 2.034 0.479 0.865 1.000 0.810 CB 1.494 22 residues pruned to eliminate duplicates Z: 21 21.391 1.963 0.574 0.705 0.850 0.600 N 1.511 21 residues pruned to eliminate duplicates Z: 17 19.195 2.045 0.540 0.678 0.938 0.812 N 1.380 17 residues pruned to eliminate duplicates Z: 22 20.898 2.004 0.675 0.726 0.857 0.714 N 1.293 22 residues pruned to eliminate duplicates Z: 24 28.559 2.061 0.496 0.786 1.000 0.870 N 1.501 24 residues pruned to eliminate duplicates Z: 20 25.061 2.056 0.560 0.761 0.947 0.684 N 1.501 20 residues pruned to eliminate duplicates Z: 24 30.964 2.053 0.674 0.779 0.957 0.696 N 1.535 24 residues pruned to eliminate duplicates Z: 22 26.455 2.081 0.457 0.838 0.905 0.667 CB 1.573 22 residues pruned to eliminate duplicates Z: 14 20.522 2.058 0.505 0.793 0.923 0.538 CB 1.540 14 residues pruned to eliminate duplicates Z: 19 15.266 1.873 0.587 0.663 0.778 0.500 CB 1.338 19 residues pruned to eliminate duplicates Z: 14 21.772 2.074 0.455 0.781 1.000 0.615 CB 1.562 14 residues pruned to eliminate duplicates Z: 14 16.579 2.005 0.336 0.705 0.923 0.692 N 1.543 14 residues pruned to eliminate duplicates Z: 14 21.999 2.080 0.489 0.828 0.923 0.615 N 1.608 14 residues pruned to eliminate duplicates Z: 15 19.386 2.024 0.253 0.782 1.000 0.714 N 1.593 15 residues pruned to eliminate duplicates Z: 15 18.461 1.990 0.620 0.716 0.857 0.714 N 1.468 15 residues pruned to eliminate duplicates Z: 16 20.299 1.969 0.776 0.697 0.933 0.467 N 1.341 16 residues pruned to eliminate duplicates Z: 22 21.360 2.171 0.235 0.718 0.952 0.619 CB 1.499 22 residues pruned to eliminate duplicates Z: 21 14.872 2.132 0.283 0.550 0.900 0.500 CB 1.286 21 residues pruned to eliminate duplicates Z: 10 13.500 1.868 0.776 0.661 0.889 0.444 CA 1.314 11 residues pruned to eliminate duplicates Z: 10 14.063 1.720 0.635 0.794 1.000 0.667 CB 1.287 9 residues pruned to eliminate duplicates Z: 8 4.248 1.400 0.802 0.325 1.000 0.429 CB 0.772 Z: 11 16.540 1.880 0.878 0.864 0.900 0.400 CB 1.206 11 residues pruned to eliminate duplicates Z: 12 13.696 1.925 0.609 0.880 0.909 0.727 CB 1.062 13 residues pruned to eliminate duplicates Z: 12 13.727 1.837 0.566 0.803 0.909 0.455 CB 1.215 12 residues pruned to eliminate duplicates Z: 11 12.946 1.979 0.414 0.736 0.900 0.700 CB 1.315 11 residues pruned to eliminate duplicates Z: 14 12.707 1.807 0.626 0.710 0.923 0.462 CB 1.074 14 residues pruned to eliminate duplicates Z: 12 8.405 1.884 0.344 0.718 0.727 0.545 CB 1.129 12 residues pruned to eliminate duplicates Z: 12 10.553 1.928 0.398 0.681 0.909 0.273 CB 1.100 12 residues pruned to eliminate duplicates Z: 10 12.906 1.980 0.529 0.692 0.889 0.444 CB 1.341 10 residues pruned to eliminate duplicates Z: 12 8.928 1.663 0.370 0.653 0.909 0.636 CB 1.128 10 residues pruned to eliminate duplicates Z: 10 12.506 1.746 0.453 0.787 1.000 0.667 CB 1.277 11 residues pruned to eliminate duplicates Z: 10 12.987 1.734 0.564 0.775 0.889 0.778 CB 1.409 10 residues pruned to eliminate duplicates Z: 10 10.377 1.728 0.365 0.769 1.000 0.889 CB 1.156 10 residues pruned to eliminate duplicates Z: 12 7.146 1.840 0.246 0.504 0.818 0.545 CB 1.144 12 residues pruned to eliminate duplicates Z: 9 10.580 1.947 0.401 0.658 0.875 0.250 CB 1.353 9 residues pruned to eliminate duplicates Z: 7 9.410 1.952 0.892 0.662 0.833 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 21 15.356 1.826 0.535 0.671 0.900 0.550 CB 1.162 21 residues pruned to eliminate duplicates Z: 10 17.508 2.314 1.109 0.817 1.000 0.778 CB 0.908 10 residues pruned to eliminate duplicates Z: 16 11.479 2.178 0.618 0.536 0.867 0.333 CB 0.937 16 residues pruned to eliminate duplicates Z: 9 12.371 2.324 0.732 0.882 0.875 0.875 CB 0.899 9 residues pruned to eliminate duplicates Z: 24 19.051 2.183 0.651 0.570 0.913 0.565 CB 1.127 23 residues pruned to eliminate duplicates Z: 11 16.445 2.281 0.972 0.799 0.900 0.700 CB 0.989 11 residues pruned to eliminate duplicates Z: 16 16.343 2.218 0.854 0.611 0.933 0.600 CB 0.989 16 residues pruned to eliminate duplicates Z: 11 20.330 2.208 0.963 0.851 1.000 0.800 CB 1.098 10 residues pruned to eliminate duplicates Z: 12 12.288 2.129 0.832 0.744 0.909 0.636 CB 0.840 12 residues pruned to eliminate duplicates Z: 19 17.820 2.105 0.941 0.531 0.889 0.611 CB 1.121 19 residues pruned to eliminate duplicates Z: 19 19.401 2.190 0.789 0.534 0.944 0.556 CB 1.195 19 residues pruned to eliminate duplicates Z: 31 16.992 2.049 0.781 0.426 0.900 0.467 CB 1.020 30 residues pruned to eliminate duplicates Z: 6 2.328 1.429 0.837 0.240 0.800 0.200 O 0.670 6 residues pruned to eliminate duplicates Z: 9 4.069 1.939 0.414 0.333 0.625 0.500 CB 1.008 9 residues pruned to eliminate duplicates Z: 10 4.682 1.866 0.582 0.306 0.667 0.333 CB 0.984 10 residues pruned to eliminate duplicates Z: 8 6.035 1.532 0.489 0.452 0.857 0.429 CB 1.226 Z: 6 3.612 1.624 0.133 0.664 0.600 0.400 N 1.257 6 residues pruned to eliminate duplicates Z: 11 5.319 1.664 0.171 0.524 0.700 0.200 CB 1.204 12 residues pruned to eliminate duplicates Z: 7 6.909 1.614 0.167 0.642 1.000 0.167 N 1.312 7 residues pruned to eliminate duplicates Z: 9 5.261 1.578 0.305 0.521 0.875 0.500 CB 1.010 9 residues pruned to eliminate duplicates Z: 13 4.681 1.624 0.180 0.383 0.750 0.333 CB 1.064 13 residues pruned to eliminate duplicates Z: 18 5.542 1.561 0.322 0.318 0.824 0.235 N 0.966 13 residues pruned to eliminate duplicates Z: 6 5.972 1.568 0.442 0.699 1.000 0.800 N 0.985 6 residues pruned to eliminate duplicates Z: 10 4.775 1.485 0.547 0.363 0.778 0.556 CB 1.032 12 residues pruned to eliminate duplicates Z: 6 7.649 1.617 0.698 0.645 1.000 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 12 8.345 1.630 0.528 0.475 0.909 0.545 CB 1.139 13 residues pruned to eliminate duplicates Z: 6 5.234 1.670 0.443 0.344 1.000 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 6 3.206 1.449 0.658 0.204 0.800 0.000 O 1.060 6 residues pruned to eliminate duplicates Z: 13 13.929 2.028 0.384 0.439 1.000 0.583 CB 1.525 13 residues pruned to eliminate duplicates Z: 23 13.996 1.905 0.515 0.342 0.818 0.455 CB 1.501 21 residues pruned to eliminate duplicates Z: 6 9.452 1.931 0.539 0.397 1.000 0.400 O 1.585 6 residues pruned to eliminate duplicates Z: 21 14.106 2.048 0.362 0.359 0.850 0.500 CB 1.548 21 residues pruned to eliminate duplicates Z: 22 11.464 1.927 0.403 0.348 0.762 0.524 CB 1.433 22 residues pruned to eliminate duplicates Z: 21 12.603 2.017 0.395 0.321 0.850 0.500 CB 1.434 21 residues pruned to eliminate duplicates Z: 16 10.035 1.977 0.415 0.332 0.800 0.667 CB 1.391 16 residues pruned to eliminate duplicates Z: 21 11.814 1.970 0.354 0.342 0.850 0.500 CB 1.384 21 residues pruned to eliminate duplicates Z: 20 16.492 2.076 0.487 0.386 0.895 0.632 CB 1.546 20 residues pruned to eliminate duplicates Z: 21 13.800 2.058 0.341 0.382 0.850 0.600 CB 1.492 21 residues pruned to eliminate duplicates Z: 8 5.248 1.802 0.199 0.411 0.714 0.286 CB 1.410 8 residues pruned to eliminate duplicates Z: 8 7.998 1.942 0.229 0.415 0.857 0.429 CB 1.614 Z: 6 3.190 1.675 0.040 0.309 1.000 0.400 O 1.013 6 residues pruned to eliminate duplicates Z: 9 6.893 1.872 0.216 0.366 0.875 0.250 CB 1.413 18 residues pruned to eliminate duplicates Z: 6 2.761 1.470 0.111 0.531 0.800 0.200 N 0.917 Z: 7 4.457 1.269 0.590 0.502 0.833 0.500 C 1.080 5 residues pruned to eliminate duplicates Z: 7 5.677 1.471 0.555 0.551 0.833 0.333 N 1.157 7 residues pruned to eliminate duplicates Z: 6 3.569 1.396 0.282 0.596 0.800 0.400 N 1.018 6 residues pruned to eliminate duplicates 383 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 10 D: 8 E: 19 F: 7 G: 10 H: 8 I: 19 J: 10 K: 12 L: 27 M: 16 N: 9 O: 16 P: 40 Q: 12 R: 13 S: 23 T: 7 U: 13 V: 19 W: 15 X: 20 Y: 36 CC for partial structure against native data = 21.09 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.553, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.710, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.719, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.718, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.717, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.715, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.713, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.711, Connect. = 0.770 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 680 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 29.003 2.062 0.417 0.893 1.000 0.955 CB 1.519 B: 8 12.275 2.162 0.626 0.404 0.857 0.571 CA 1.704 C: 15 21.484 2.059 0.859 0.799 0.857 0.429 CB 1.347 D: 7 6.181 1.638 0.309 0.815 0.833 0.667 CA 1.074 E: 11 10.864 1.918 0.595 0.674 0.800 0.700 CB 1.195 F: 21 22.903 2.093 0.695 0.868 0.850 0.600 CB 1.242 15 residues pruned to eliminate duplicates G: 23 25.419 2.087 0.597 0.875 0.909 0.727 CB 1.301 21 residues pruned to eliminate duplicates H: 23 28.301 2.067 0.831 0.890 0.909 0.682 CB 1.262 23 residues pruned to eliminate duplicates I: 14 11.235 2.028 0.269 0.356 0.846 0.692 CB 1.672 7 residues pruned to eliminate duplicates J: 12 9.368 1.944 0.493 0.218 0.909 0.364 CB 1.490 K: 8 10.773 1.688 0.701 0.829 0.857 0.857 N 1.245 8 residues pruned to eliminate duplicates L: 15 11.302 2.077 0.443 0.257 0.857 0.429 CB 1.554 15 residues pruned to eliminate duplicates M: 20 18.875 2.110 0.377 0.695 0.947 0.526 CB 1.316 N: 18 25.020 2.011 0.729 0.881 0.882 0.529 CB 1.432 18 residues pruned to eliminate duplicates O: 23 29.320 2.082 0.527 0.890 0.955 0.818 CB 1.482 23 residues pruned to eliminate duplicates P: 21 25.172 2.064 0.463 0.873 1.000 0.900 CB 1.358 21 residues pruned to eliminate duplicates Q: 16 23.279 2.046 0.546 0.842 1.000 0.667 CB 1.415 16 residues pruned to eliminate duplicates R: 7 6.495 1.797 -0.092 0.817 1.000 0.833 N 1.234 S: 23 31.362 2.052 0.810 0.881 0.955 0.591 CB 1.365 23 residues pruned to eliminate duplicates T: 15 8.614 1.876 0.136 0.349 0.929 0.643 CB 1.370 15 residues pruned to eliminate duplicates U: 10 4.711 1.973 0.224 0.284 0.667 0.333 CB 1.244 V: 10 13.410 1.935 0.454 0.860 1.000 0.778 CB 1.169 10 residues pruned to eliminate duplicates W: 9 14.556 1.850 0.495 0.859 1.000 0.500 N 1.370 X: 10 8.331 1.885 0.492 0.446 0.889 0.556 CB 1.174 Y: 18 18.341 2.188 0.445 0.669 0.882 0.706 CB 1.364 16 residues pruned to eliminate duplicates Z: 9 12.908 1.881 0.297 0.874 1.000 0.625 CB 1.361 9 residues pruned to eliminate duplicates Z: 10 4.246 1.871 0.077 0.276 0.889 0.444 CB 1.019 Z: 23 11.219 1.917 0.331 0.367 0.818 0.682 CB 1.322 17 residues pruned to eliminate duplicates Z: 6 6.510 1.807 -0.087 0.813 1.000 1.000 N 1.344 6 residues pruned to eliminate duplicates Z: 14 5.644 1.779 0.324 0.423 0.615 0.231 CB 1.170 Z: 20 17.809 2.152 0.307 0.711 0.895 0.368 CB 1.341 20 residues pruned to eliminate duplicates Z: 12 16.559 1.956 0.571 0.792 0.909 0.818 CB 1.383 11 residues pruned to eliminate duplicates Z: 7 4.157 1.887 0.810 0.603 0.667 0.500 CB 0.676 Z: 7 12.196 1.988 0.152 0.882 1.000 0.833 CB 1.573 7 residues pruned to eliminate duplicates Z: 16 7.489 1.782 0.377 0.358 0.733 0.200 CB 1.253 14 residues pruned to eliminate duplicates Z: 20 7.243 1.906 0.392 0.385 0.737 0.368 CB 0.960 Z: 9 8.281 2.200 0.246 0.492 0.750 0.625 CB 1.436 7 residues pruned to eliminate duplicates Z: 9 4.941 1.552 0.012 0.446 0.875 0.625 N 1.344 Z: 11 11.254 2.003 0.515 0.795 0.900 0.900 CB 1.006 Z: 6 10.816 1.882 0.514 0.608 1.000 0.600 CB 1.531 Z: 28 16.195 1.969 0.293 0.560 0.889 0.519 CB 1.299 20 residues pruned to eliminate duplicates Z: 6 2.409 1.718 0.120 0.436 0.800 0.600 CB 0.748 Z: 9 7.764 1.986 0.555 0.891 1.000 1.000 CB 0.639 Z: 27 14.273 1.963 0.357 0.571 0.846 0.462 CB 1.160 27 residues pruned to eliminate duplicates Z: 13 22.250 2.010 0.551 0.847 1.000 0.833 CB 1.529 12 residues pruned to eliminate duplicates Z: 13 10.742 1.867 0.363 0.773 0.917 0.583 CB 1.045 11 residues pruned to eliminate duplicates Z: 15 18.150 1.819 0.557 0.869 0.929 0.786 CB 1.347 15 residues pruned to eliminate duplicates Z: 22 8.637 2.001 0.305 0.376 0.762 0.381 CB 1.081 Z: 9 14.067 1.904 0.307 0.886 1.000 0.750 N 1.441 9 residues pruned to eliminate duplicates Z: 6 3.254 1.822 0.104 0.342 0.800 0.200 CB 1.074 Z: 8 10.549 2.020 0.549 0.642 0.714 0.571 CB 1.561 8 residues pruned to eliminate duplicates Z: 13 14.399 1.797 0.312 0.744 1.000 0.667 CB 1.416 13 residues pruned to eliminate duplicates Z: 8 3.975 1.434 0.108 0.327 1.000 0.429 CB 1.144 6 residues pruned to eliminate duplicates Z: 22 23.240 2.096 0.565 0.875 0.857 0.619 CB 1.311 22 residues pruned to eliminate duplicates Z: 11 9.415 1.886 0.547 0.757 1.000 0.400 CB 0.811 Z: 22 23.025 2.048 0.419 0.858 0.952 0.857 CB 1.337 22 residues pruned to eliminate duplicates Z: 8 6.536 1.729 0.338 0.421 1.000 0.429 CB 1.159 Z: 14 21.705 2.119 0.573 0.893 0.923 0.769 CB 1.405 14 residues pruned to eliminate duplicates Z: 13 13.201 2.006 0.140 0.891 0.917 0.750 CB 1.307 13 residues pruned to eliminate duplicates Z: 23 28.209 1.965 0.908 0.908 0.909 0.818 CB 1.253 23 residues pruned to eliminate duplicates Z: 10 10.891 1.900 0.500 0.790 0.889 0.778 CB 1.111 12 residues pruned to eliminate duplicates Z: 15 21.315 2.045 0.592 0.863 1.000 0.643 CB 1.284 15 residues pruned to eliminate duplicates Z: 7 4.262 1.625 0.356 0.508 0.667 0.667 CB 1.175 Z: 7 7.091 2.021 0.418 0.560 0.833 0.500 CB 1.143 Z: 6 2.636 1.641 0.096 0.828 1.000 0.800 CB 0.494 Z: 7 3.723 1.867 -0.069 0.409 0.833 0.333 CB 1.154 7 residues pruned to eliminate duplicates Z: 19 22.024 1.845 0.485 0.877 1.000 0.889 CB 1.376 Z: 12 4.680 1.704 0.194 0.441 0.727 0.545 CB 1.013 Z: 16 9.194 1.638 0.755 0.459 0.733 0.533 CB 1.175 16 residues pruned to eliminate duplicates Z: 11 6.355 1.916 0.223 0.268 0.900 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 11 9.475 2.029 0.361 0.534 0.800 0.700 CB 1.311 10 residues pruned to eliminate duplicates Z: 11 12.382 1.846 0.615 0.876 1.000 0.800 CB 0.954 11 residues pruned to eliminate duplicates Z: 7 5.396 1.903 0.163 0.457 0.833 0.667 CB 1.249 Z: 21 10.744 1.745 0.483 0.453 0.800 0.400 CB 1.217 Z: 15 11.292 1.833 0.524 0.788 0.857 0.500 CB 0.979 13 residues pruned to eliminate duplicates Z: 9 8.075 2.027 0.525 0.347 1.000 0.375 CB 1.090 11 residues pruned to eliminate duplicates Z: 6 2.981 1.979 -0.195 0.374 0.600 0.400 O 1.596 Z: 14 5.182 1.626 0.374 0.446 0.692 0.385 N 0.982 Z: 11 14.856 1.967 0.516 0.798 0.800 0.700 CB 1.517 11 residues pruned to eliminate duplicates Z: 21 28.663 2.101 0.525 0.898 1.000 0.600 CB 1.432 21 residues pruned to eliminate duplicates Z: 16 17.446 1.843 0.296 0.894 1.000 0.867 CB 1.352 16 residues pruned to eliminate duplicates Z: 7 8.991 1.789 0.404 0.798 1.000 0.667 CB 1.125 Z: 6 9.549 2.069 0.975 0.874 1.000 1.000 CB 0.760 Z: 14 8.549 1.817 0.460 0.359 0.846 0.385 CB 1.229 14 residues pruned to eliminate duplicates Z: 7 2.850 1.589 0.168 0.398 0.667 0.500 CB 1.048 Z: 8 5.432 1.837 0.222 0.336 0.714 0.571 N 1.532 Z: 9 3.526 2.017 0.088 0.223 0.875 0.625 CB 0.897 Z: 14 16.166 1.888 0.468 0.709 1.000 0.692 CB 1.337 15 residues pruned to eliminate duplicates Z: 23 29.264 2.019 0.506 0.902 1.000 0.955 CB 1.463 23 residues pruned to eliminate duplicates Z: 12 10.112 1.917 0.243 0.863 0.909 0.818 CB 1.033 11 residues pruned to eliminate duplicates Z: 23 32.862 2.103 0.488 0.900 1.000 0.955 CB 1.599 23 residues pruned to eliminate duplicates Z: 14 6.277 1.859 0.180 0.528 0.692 0.385 CB 1.115 14 residues pruned to eliminate duplicates Z: 9 5.488 1.917 0.444 0.360 0.750 0.500 CB 1.087 10 residues pruned to eliminate duplicates Z: 12 15.403 1.820 0.450 0.814 1.000 0.727 CB 1.340 12 residues pruned to eliminate duplicates Z: 8 10.887 1.881 0.434 0.826 1.000 1.000 CB 1.151 7 residues pruned to eliminate duplicates Z: 6 6.173 1.510 0.514 0.722 1.000 0.800 CB 0.988 6 residues pruned to eliminate duplicates Z: 9 16.157 1.944 0.582 0.853 0.875 0.875 CB 1.568 9 residues pruned to eliminate duplicates Z: 8 8.000 1.701 0.287 0.776 1.000 0.857 CB 1.082 Z: 9 8.704 1.705 0.453 0.884 0.875 0.625 CB 1.026 Z: 8 8.243 1.959 0.348 0.424 1.000 0.429 CB 1.277 6 residues pruned to eliminate duplicates Z: 8 4.504 1.889 0.140 0.887 1.000 1.000 CB 0.570 10 residues pruned to eliminate duplicates Z: 6 4.192 1.643 0.101 0.614 1.000 0.600 N 0.930 6 residues pruned to eliminate duplicates Z: 9 4.503 1.724 0.397 0.205 0.750 0.625 O 1.251 Z: 6 7.259 1.728 0.522 0.753 0.800 0.600 CA 1.231 6 residues pruned to eliminate duplicates Z: 12 12.244 1.806 0.457 0.704 0.909 0.727 CB 1.283 12 residues pruned to eliminate duplicates Z: 16 10.369 2.012 0.213 0.215 0.933 0.600 CB 1.643 16 residues pruned to eliminate duplicates Z: 10 10.950 1.968 0.586 0.808 0.889 0.778 CB 1.006 10 residues pruned to eliminate duplicates Z: 12 22.520 2.013 0.643 0.841 0.909 0.818 CB 1.684 12 residues pruned to eliminate duplicates Z: 7 3.632 1.536 0.179 0.517 1.000 0.500 CB 0.806 7 residues pruned to eliminate duplicates Z: 9 9.809 1.742 0.231 0.806 1.000 0.625 CB 1.238 9 residues pruned to eliminate duplicates Z: 6 3.297 1.955 0.003 0.406 0.600 0.400 N 1.383 Z: 7 3.313 1.895 -0.062 0.249 0.833 0.667 O 1.220 Z: 10 6.506 1.639 0.439 0.327 0.889 0.667 CB 1.251 9 residues pruned to eliminate duplicates Z: 7 8.698 1.616 0.801 0.841 1.000 0.833 CB 0.910 Z: 19 14.755 1.877 0.457 0.586 0.889 0.556 CB 1.318 19 residues pruned to eliminate duplicates Z: 7 13.146 2.170 0.262 0.737 1.000 0.500 N 1.585 7 residues pruned to eliminate duplicates Z: 7 11.718 2.149 0.714 0.835 1.000 0.833 CB 0.973 7 residues pruned to eliminate duplicates Z: 6 6.816 1.752 0.204 0.491 1.000 0.400 CB 1.459 6 residues pruned to eliminate duplicates Z: 11 16.042 1.957 0.991 0.802 1.000 0.800 CB 1.000 11 residues pruned to eliminate duplicates Z: 8 5.896 1.668 0.210 0.558 1.000 0.286 CB 1.044 8 residues pruned to eliminate duplicates Z: 20 20.157 1.926 0.585 0.789 0.842 0.632 CB 1.396 20 residues pruned to eliminate duplicates Z: 10 10.627 1.843 0.292 0.793 0.889 0.889 CB 1.294 10 residues pruned to eliminate duplicates Z: 12 8.130 1.938 0.587 0.629 0.636 0.364 CB 1.109 17 residues pruned to eliminate duplicates Z: 10 5.494 1.966 -0.011 0.452 0.778 0.444 N 1.271 10 residues pruned to eliminate duplicates Z: 9 6.111 1.836 0.187 0.684 0.875 0.500 CB 0.957 9 residues pruned to eliminate duplicates Z: 25 17.914 2.109 0.683 0.517 0.958 0.583 CB 1.057 24 residues pruned to eliminate duplicates Z: 7 5.240 1.628 0.610 0.602 0.667 0.500 CB 1.111 Z: 6 4.876 1.702 0.199 0.785 0.800 0.400 CB 1.040 5 residues pruned to eliminate duplicates Z: 7 8.041 1.621 0.609 0.840 1.000 0.667 N 0.939 Z: 19 16.433 1.993 0.408 0.753 0.778 0.389 CB 1.416 19 residues pruned to eliminate duplicates Z: 10 8.018 1.790 0.283 0.647 0.889 0.667 CB 1.142 Z: 20 6.614 1.753 0.064 0.283 0.895 0.421 CB 1.160 20 residues pruned to eliminate duplicates Z: 13 21.484 2.219 0.478 0.907 1.000 0.917 CB 1.344 13 residues pruned to eliminate duplicates Z: 22 18.214 2.125 0.846 0.575 0.857 0.571 CB 1.100 22 residues pruned to eliminate duplicates Z: 10 6.632 1.917 0.311 0.442 0.667 0.333 CB 1.401 10 residues pruned to eliminate duplicates Z: 13 9.535 1.845 0.425 0.506 0.750 0.417 CB 1.389 Z: 6 2.458 1.755 0.123 0.681 1.000 0.800 CB 0.472 6 residues pruned to eliminate duplicates Z: 11 6.596 1.672 0.187 0.476 1.000 0.700 CB 1.078 11 residues pruned to eliminate duplicates Z: 8 9.418 1.790 0.044 0.776 1.000 0.714 CB 1.492 6 residues pruned to eliminate duplicates Z: 8 8.040 2.022 0.562 0.429 1.000 0.571 CB 1.036 9 residues pruned to eliminate duplicates Z: 10 3.555 1.585 0.220 0.261 0.778 0.333 CB 1.036 10 residues pruned to eliminate duplicates Z: 8 5.788 1.982 0.235 0.861 1.000 0.857 CB 0.657 Z: 7 8.042 1.870 0.872 0.844 1.000 1.000 CB 0.698 9 residues pruned to eliminate duplicates Z: 23 30.209 2.051 0.728 0.920 0.909 0.773 CB 1.408 23 residues pruned to eliminate duplicates Z: 8 15.161 1.921 0.725 0.840 1.000 0.429 N 1.291 8 residues pruned to eliminate duplicates Z: 9 4.731 1.816 0.535 0.327 0.625 0.375 CB 1.161 Z: 8 6.253 1.882 0.315 0.582 0.857 0.571 N 1.030 8 residues pruned to eliminate duplicates Z: 7 8.143 1.859 0.197 0.712 1.000 0.500 CB 1.233 7 residues pruned to eliminate duplicates Z: 6 8.203 1.889 0.228 0.841 1.000 1.000 CB 1.179 6 residues pruned to eliminate duplicates Z: 12 4.822 1.751 0.239 0.230 0.818 0.364 CB 1.122 Z: 19 11.261 1.746 0.391 0.548 0.889 0.667 CB 1.173 21 residues pruned to eliminate duplicates Z: 17 14.454 1.785 0.341 0.826 0.938 0.750 CB 1.214 17 residues pruned to eliminate duplicates Z: 10 7.786 1.839 0.110 0.647 0.889 0.556 CB 1.247 6 residues pruned to eliminate duplicates Z: 13 7.448 1.904 0.314 0.539 0.750 0.417 CB 1.102 13 residues pruned to eliminate duplicates Z: 7 6.270 1.548 0.557 0.740 1.000 0.833 CB 0.856 Z: 10 2.522 1.714 0.227 0.259 0.556 0.444 N 0.949 Z: 8 5.743 1.701 0.143 0.870 1.000 0.857 CB 0.815 Z: 6 2.896 1.308 0.598 0.360 0.600 0.400 C 1.202 Z: 8 8.123 1.689 0.613 0.815 0.714 0.571 CB 1.199 9 residues pruned to eliminate duplicates Z: 14 25.059 2.159 0.645 0.888 1.000 0.692 CB 1.409 14 residues pruned to eliminate duplicates Z: 8 5.596 1.690 0.739 0.302 0.714 0.429 CB 1.255 Z: 10 6.714 1.701 0.476 0.462 1.000 0.667 CB 0.926 10 residues pruned to eliminate duplicates Z: 10 5.689 1.770 0.716 0.517 0.778 0.333 CB 0.789 Z: 6 3.314 1.948 0.852 0.319 0.400 0.200 N 1.254 Z: 15 5.571 1.699 0.629 0.421 0.643 0.357 CB 0.909 15 residues pruned to eliminate duplicates Z: 9 3.017 1.616 0.294 0.265 0.625 0.625 N 1.067 Z: 8 2.992 1.509 0.173 0.351 0.714 0.429 CB 1.051 Z: 6 4.975 1.650 0.359 0.597 0.800 0.600 N 1.131 Z: 9 4.853 1.939 0.228 0.364 0.625 0.375 CB 1.334 10 residues pruned to eliminate duplicates Z: 19 21.845 1.854 0.553 0.860 0.944 0.611 CB 1.391 19 residues pruned to eliminate duplicates Z: 28 17.165 1.952 0.446 0.616 0.889 0.667 CB 1.179 28 residues pruned to eliminate duplicates Z: 24 17.113 1.978 0.413 0.629 0.957 0.522 CB 1.182 24 residues pruned to eliminate duplicates Z: 9 5.539 1.835 0.294 0.409 0.875 0.125 CB 1.036 9 residues pruned to eliminate duplicates Z: 11 7.980 1.946 0.096 0.523 0.800 0.500 CB 1.446 11 residues pruned to eliminate duplicates Z: 9 13.170 1.715 0.621 0.881 1.000 0.875 CB 1.213 9 residues pruned to eliminate duplicates Z: 7 7.194 1.581 0.789 0.551 0.833 0.500 O 1.186 Z: 8 9.786 1.660 0.557 0.824 0.857 0.714 N 1.261 8 residues pruned to eliminate duplicates Z: 10 10.033 1.908 0.306 0.917 1.000 1.000 CB 0.947 10 residues pruned to eliminate duplicates Z: 6 2.382 1.307 0.091 0.645 0.800 0.600 CB 0.816 Z: 7 3.665 1.575 0.249 0.227 1.000 0.500 N 1.046 Z: 22 23.428 2.035 0.559 0.869 0.905 0.810 CB 1.301 22 residues pruned to eliminate duplicates Z: 19 19.127 1.799 0.556 0.851 1.000 0.500 CB 1.192 19 residues pruned to eliminate duplicates Z: 8 3.176 1.491 0.295 0.242 0.714 0.429 O 1.173 Z: 13 11.637 1.847 0.344 0.766 0.917 0.667 CB 1.167 13 residues pruned to eliminate duplicates Z: 11 7.016 1.609 0.367 0.501 0.900 0.400 CB 1.119 10 residues pruned to eliminate duplicates Z: 9 8.159 1.860 0.975 0.826 1.000 0.625 CB 0.592 Z: 10 5.713 1.662 0.254 0.868 1.000 0.889 CB 0.668 7 residues pruned to eliminate duplicates Z: 22 27.444 1.954 0.624 0.886 0.905 0.714 CB 1.506 22 residues pruned to eliminate duplicates Z: 7 7.073 1.768 0.416 0.536 1.000 0.833 CB 1.113 Z: 19 24.326 1.851 0.766 0.858 0.944 0.611 CB 1.368 19 residues pruned to eliminate duplicates Z: 6 3.865 1.475 0.469 0.529 1.000 0.600 N 0.775 Z: 14 11.504 1.804 0.408 0.691 0.923 0.692 CB 1.142 14 residues pruned to eliminate duplicates Z: 8 6.703 1.794 0.191 0.519 0.857 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 18 21.274 2.050 0.428 0.843 0.941 0.647 CB 1.394 18 residues pruned to eliminate duplicates Z: 12 10.781 1.890 0.434 0.760 0.909 0.636 CB 1.047 11 residues pruned to eliminate duplicates Z: 18 15.323 1.990 0.353 0.445 0.941 0.765 CB 1.552 25 residues pruned to eliminate duplicates Z: 6 3.726 1.875 -0.188 0.457 1.000 0.400 CB 1.144 6 residues pruned to eliminate duplicates Z: 9 9.014 1.631 0.685 0.864 1.000 0.750 CB 0.850 7 residues pruned to eliminate duplicates Z: 11 4.066 1.659 0.060 0.639 0.900 0.500 CB 0.713 11 residues pruned to eliminate duplicates Z: 8 2.561 1.956 0.439 0.130 0.571 0.286 CB 0.956 7 residues pruned to eliminate duplicates Z: 10 10.193 1.853 0.281 0.829 1.000 0.778 CB 1.077 10 residues pruned to eliminate duplicates 6 1.889 1.532 0.358 0.440 0.600 0.600 CB 0.720 ? Z: 20 11.737 1.706 0.689 0.514 0.737 0.632 CB 1.251 20 residues pruned to eliminate duplicates Z: 10 4.827 1.627 0.096 0.355 1.000 0.556 CB 1.056 Z: 7 4.148 1.802 0.218 0.255 0.833 0.167 CB 1.226 7 residues pruned to eliminate duplicates Z: 10 4.381 1.537 0.339 0.257 0.778 0.444 C 1.204 Z: 15 23.639 2.065 0.936 0.843 0.857 0.786 CB 1.373 15 residues pruned to eliminate duplicates Z: 19 11.901 1.734 0.516 0.581 0.778 0.500 N 1.270 19 residues pruned to eliminate duplicates Z: 9 5.010 1.358 0.263 0.502 1.000 0.375 CB 1.030 Z: 14 4.824 1.649 0.322 0.288 0.615 0.385 CB 1.265 Z: 6 3.191 1.482 0.602 0.374 0.600 0.400 N 1.147 Z: 18 11.525 1.842 0.314 0.641 0.824 0.765 CB 1.229 18 residues pruned to eliminate duplicates Z: 7 6.298 1.740 -0.041 0.818 1.000 0.833 CB 1.169 Z: 6 5.308 1.683 0.626 0.463 1.000 0.200 N 0.901 Z: 9 3.816 1.715 0.233 0.452 0.875 0.375 CB 0.767 Z: 7 5.210 1.770 0.201 0.884 1.000 0.833 CB 0.723 7 residues pruned to eliminate duplicates Z: 6 3.660 1.403 0.485 0.365 0.800 0.400 C 1.135 Z: 7 13.322 1.888 0.746 0.790 0.833 0.500 CA 1.534 7 residues pruned to eliminate duplicates Z: 18 15.795 1.738 0.566 0.872 0.824 0.588 CB 1.245 18 residues pruned to eliminate duplicates Z: 9 5.332 1.654 0.419 0.368 0.750 0.750 CB 1.234 16 residues pruned to eliminate duplicates Z: 13 6.844 1.674 0.381 0.564 0.750 0.500 CB 1.071 13 residues pruned to eliminate duplicates Z: 6 5.328 1.651 0.040 0.537 1.000 0.600 N 1.339 8 residues pruned to eliminate duplicates Z: 9 2.020 1.311 0.469 0.408 0.625 0.500 N 0.654 Z: 7 3.914 1.764 0.578 0.286 0.500 0.333 N 1.460 Z: 6 2.027 1.535 -0.083 0.385 1.000 0.800 CB 0.728 4 residues pruned to eliminate duplicates Z: 9 7.921 1.760 0.297 0.575 1.000 0.375 CB 1.141 10 residues pruned to eliminate duplicates Z: 9 6.396 1.743 0.182 0.623 1.000 0.750 CB 0.978 9 residues pruned to eliminate duplicates Z: 6 7.565 1.493 0.637 0.813 1.000 0.400 CB 1.055 Z: 8 5.420 1.617 0.080 0.821 0.714 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 7 2.954 1.630 0.360 0.488 0.667 0.500 CB 0.826 7 residues pruned to eliminate duplicates Z: 17 11.841 1.710 0.622 0.590 0.875 0.750 CB 1.119 17 residues pruned to eliminate duplicates Z: 18 8.593 1.740 0.085 0.523 0.882 0.647 CB 1.224 18 residues pruned to eliminate duplicates Z: 6 5.511 1.319 0.684 0.669 1.000 0.800 N 0.949 6 residues pruned to eliminate duplicates Z: 6 3.731 1.516 0.479 0.309 0.800 0.400 N 1.150 Z: 10 11.389 1.747 0.392 0.681 1.000 0.556 CB 1.322 15 residues pruned to eliminate duplicates Z: 7 4.168 1.765 0.002 0.575 0.833 0.333 CB 1.075 5 residues pruned to eliminate duplicates Z: 6 2.855 1.424 0.679 0.281 1.000 0.400 CB 0.683 Z: 10 14.252 1.921 0.663 0.806 1.000 0.889 CB 1.139 10 residues pruned to eliminate duplicates Z: 13 4.141 1.633 0.550 0.248 0.500 0.417 CB 1.262 13 residues pruned to eliminate duplicates Z: 9 3.991 1.625 0.285 0.691 1.000 0.625 CB 0.567 9 residues pruned to eliminate duplicates Z: 10 5.317 1.651 0.220 0.525 0.889 0.889 CB 0.965 10 residues pruned to eliminate duplicates Z: 12 10.304 1.988 0.420 0.408 1.000 0.636 CB 1.212 12 residues pruned to eliminate duplicates Z: 7 2.049 1.432 0.163 0.283 0.833 0.500 CB 0.770 Using tripeptides from previous cycle as seeds Z: 8 6.621 1.935 0.443 0.499 0.714 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 12 12.957 1.997 0.593 0.531 0.818 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 7 6.605 1.593 0.932 0.344 0.833 0.500 CB 1.245 7 residues pruned to eliminate duplicates Z: 9 5.150 1.838 0.401 0.479 0.875 0.625 CB 0.826 9 residues pruned to eliminate duplicates Z: 10 6.028 1.710 0.401 0.365 0.778 0.556 CB 1.247 7 residues pruned to eliminate duplicates Z: 19 18.656 1.785 0.338 0.901 1.000 0.944 CB 1.314 19 residues pruned to eliminate duplicates Z: 14 14.654 1.795 0.588 0.613 0.923 0.538 CB 1.387 14 residues pruned to eliminate duplicates Z: 15 16.388 1.910 0.370 0.804 1.000 0.786 CB 1.284 15 residues pruned to eliminate duplicates Z: 15 21.843 1.924 0.680 0.850 1.000 0.857 CB 1.338 15 residues pruned to eliminate duplicates Z: 16 14.400 1.841 0.592 0.699 0.867 0.533 CB 1.221 16 residues pruned to eliminate duplicates Z: 15 18.868 1.893 0.456 0.840 1.000 0.857 CB 1.364 15 residues pruned to eliminate duplicates Z: 14 12.510 1.894 0.514 0.681 0.769 0.692 CB 1.332 14 residues pruned to eliminate duplicates Z: 19 21.178 1.838 0.561 0.838 1.000 0.833 CB 1.301 19 residues pruned to eliminate duplicates Z: 16 19.284 1.855 0.541 0.845 0.933 0.600 CB 1.388 16 residues pruned to eliminate duplicates Z: 17 19.467 1.881 0.366 0.833 1.000 0.750 CB 1.421 17 residues pruned to eliminate duplicates Z: 16 16.695 1.853 0.370 0.709 1.000 0.733 CB 1.405 16 residues pruned to eliminate duplicates Z: 10 12.546 1.930 0.680 0.662 0.889 0.444 N 1.249 10 residues pruned to eliminate duplicates Z: 19 21.329 1.811 0.685 0.802 1.000 0.500 CB 1.265 19 residues pruned to eliminate duplicates Z: 19 21.040 1.831 0.626 0.829 1.000 0.722 CB 1.254 19 residues pruned to eliminate duplicates Z: 19 22.564 1.866 0.549 0.867 1.000 0.778 CB 1.346 19 residues pruned to eliminate duplicates Z: 20 18.214 1.807 0.755 0.773 0.895 0.474 CB 1.157 20 residues pruned to eliminate duplicates Z: 19 22.224 1.878 0.773 0.823 0.944 0.556 CB 1.259 19 residues pruned to eliminate duplicates Z: 10 5.682 1.845 0.503 0.251 0.778 0.222 CB 1.170 Z: 11 9.664 1.809 0.706 0.438 0.700 0.500 CB 1.507 19 residues pruned to eliminate duplicates Z: 8 5.458 1.865 0.270 0.301 0.714 0.143 CB 1.522 8 residues pruned to eliminate duplicates Z: 9 5.884 1.983 0.356 0.292 0.750 0.500 CB 1.303 9 residues pruned to eliminate duplicates Z: 6 6.389 1.846 0.624 0.358 0.800 0.200 CB 1.389 6 residues pruned to eliminate duplicates Z: 9 11.789 1.852 0.263 0.628 1.000 0.625 CA 1.579 10 residues pruned to eliminate duplicates Z: 9 11.566 1.857 0.287 0.582 1.000 0.500 CB 1.582 9 residues pruned to eliminate duplicates Z: 11 9.759 1.730 0.360 0.539 1.000 0.500 CB 1.262 11 residues pruned to eliminate duplicates Z: 9 11.659 1.864 0.282 0.597 1.000 0.625 CB 1.573 9 residues pruned to eliminate duplicates Z: 10 10.122 1.800 0.312 0.628 1.000 0.444 CB 1.267 10 residues pruned to eliminate duplicates Z: 10 10.116 1.775 0.326 0.643 1.000 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 9.592 1.783 0.315 0.646 1.000 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 8 7.221 1.892 0.071 0.502 0.857 0.286 CB 1.568 8 residues pruned to eliminate duplicates Z: 8 7.016 1.677 0.482 0.616 0.714 0.143 N 1.338 Z: 8 4.839 1.683 0.443 0.574 0.714 0.286 CB 0.981 8 residues pruned to eliminate duplicates Z: 8 7.812 1.795 0.590 0.432 0.857 0.286 N 1.296 7 residues pruned to eliminate duplicates Z: 9 8.166 1.618 0.647 0.669 0.875 0.625 CB 1.059 9 residues pruned to eliminate duplicates Z: 8 7.406 1.706 0.598 0.619 0.857 0.429 CB 1.071 8 residues pruned to eliminate duplicates Z: 11 8.416 1.680 0.544 0.443 0.900 0.700 CB 1.209 10 residues pruned to eliminate duplicates Z: 7 3.600 1.574 0.506 0.461 0.500 0.167 O 1.290 7 residues pruned to eliminate duplicates Z: 20 15.966 1.862 0.415 0.640 0.895 0.737 CB 1.362 19 residues pruned to eliminate duplicates Z: 7 5.446 1.542 0.269 0.505 1.000 0.667 CB 1.130 7 residues pruned to eliminate duplicates Z: 28 13.810 1.782 0.345 0.607 0.815 0.407 CB 1.229 21 residues pruned to eliminate duplicates 6 1.308 1.657 0.394 0.398 0.400 0.200 CB 0.705 ? Z: 6 2.937 1.842 0.320 0.368 0.600 0.200 CB 1.038 6 residues pruned to eliminate duplicates Z: 10 5.070 1.793 0.282 0.317 0.667 0.333 CB 1.350 11 residues pruned to eliminate duplicates Z: 6 4.622 1.605 0.390 0.408 0.800 0.200 O 1.276 7 residues pruned to eliminate duplicates Z: 14 11.691 1.703 0.236 0.804 1.000 0.615 CB 1.182 9 residues pruned to eliminate duplicates Z: 13 14.254 1.743 0.351 0.787 1.000 0.667 CB 1.357 13 residues pruned to eliminate duplicates Z: 11 16.340 1.947 0.367 0.851 1.000 0.800 CB 1.438 12 residues pruned to eliminate duplicates Z: 11 13.823 1.947 0.314 0.855 0.900 0.700 CB 1.401 11 residues pruned to eliminate duplicates Z: 12 12.818 1.941 0.416 0.775 0.909 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 8 13.866 2.106 0.595 0.788 0.857 0.286 CB 1.414 8 residues pruned to eliminate duplicates Z: 9 13.376 2.004 0.416 0.693 1.000 0.500 CB 1.397 9 residues pruned to eliminate duplicates Z: 8 15.079 2.095 0.479 0.784 1.000 0.571 CB 1.433 8 residues pruned to eliminate duplicates Z: 9 13.966 1.899 0.342 0.866 1.000 0.625 CB 1.418 9 residues pruned to eliminate duplicates Z: 9 15.962 1.926 0.527 0.860 1.000 0.500 CB 1.411 8 residues pruned to eliminate duplicates Z: 9 8.956 1.687 0.630 0.747 0.750 0.375 CB 1.231 9 residues pruned to eliminate duplicates Z: 9 7.617 1.899 0.430 0.325 0.750 0.250 N 1.603 9 residues pruned to eliminate duplicates Z: 10 3.657 1.815 0.147 0.606 0.667 0.444 CB 0.795 10 residues pruned to eliminate duplicates Z: 11 5.339 1.862 0.207 0.470 0.800 0.300 CB 0.968 11 residues pruned to eliminate duplicates Z: 13 6.772 1.776 0.408 0.516 0.667 0.167 CB 1.154 13 residues pruned to eliminate duplicates Z: 12 6.521 1.834 0.286 0.623 0.636 0.182 CB 1.167 12 residues pruned to eliminate duplicates Z: 18 7.812 1.872 0.433 0.441 0.706 0.471 CB 1.063 18 residues pruned to eliminate duplicates Z: 30 11.828 1.878 0.617 0.421 0.690 0.448 CB 1.139 30 residues pruned to eliminate duplicates Z: 21 10.920 1.876 0.473 0.396 0.750 0.450 CB 1.315 21 residues pruned to eliminate duplicates Z: 25 8.246 1.822 0.310 0.345 0.708 0.208 CB 1.178 25 residues pruned to eliminate duplicates Z: 19 11.839 2.027 0.345 0.448 0.833 0.500 CB 1.297 19 residues pruned to eliminate duplicates Z: 19 8.455 1.852 0.309 0.349 0.667 0.222 CB 1.453 19 residues pruned to eliminate duplicates Z: 21 9.288 1.920 0.390 0.428 0.750 0.400 CB 1.118 21 residues pruned to eliminate duplicates Z: 12 7.446 2.002 0.439 0.308 0.818 0.636 CB 1.179 12 residues pruned to eliminate duplicates Z: 8 8.656 1.839 0.772 0.344 1.000 0.714 O 1.190 8 residues pruned to eliminate duplicates Z: 26 14.714 1.992 0.467 0.556 0.800 0.560 CB 1.191 26 residues pruned to eliminate duplicates Z: 26 14.216 1.969 0.358 0.492 0.880 0.440 CB 1.218 26 residues pruned to eliminate duplicates Z: 21 14.094 1.983 0.530 0.521 0.800 0.550 CB 1.271 21 residues pruned to eliminate duplicates Z: 28 12.684 1.932 0.508 0.575 0.778 0.556 CB 1.002 28 residues pruned to eliminate duplicates Z: 16 16.766 1.986 0.481 0.603 0.933 0.667 CB 1.430 16 residues pruned to eliminate duplicates Z: 23 10.257 1.918 0.234 0.527 0.818 0.591 CB 1.099 23 residues pruned to eliminate duplicates Z: 27 16.718 1.974 0.484 0.543 0.846 0.538 CB 1.269 27 residues pruned to eliminate duplicates Z: 17 13.378 1.966 0.591 0.539 0.875 0.500 CB 1.175 17 residues pruned to eliminate duplicates Z: 11 8.686 1.811 0.177 0.732 0.900 0.800 CB 1.163 11 residues pruned to eliminate duplicates Z: 17 13.241 1.890 0.714 0.563 0.875 0.688 CB 1.098 17 residues pruned to eliminate duplicates Z: 6 2.035 1.324 0.393 0.193 1.000 0.000 N 0.712 Z: 9 4.721 1.807 0.118 0.264 0.750 0.250 CB 1.443 15 residues pruned to eliminate duplicates Z: 17 6.811 1.737 0.081 0.395 0.812 0.312 CB 1.247 22 residues pruned to eliminate duplicates Z: 8 6.478 1.886 -0.179 0.660 1.000 0.571 CB 1.364 8 residues pruned to eliminate duplicates Z: 11 10.490 1.799 0.202 0.675 1.000 0.500 CB 1.305 11 residues pruned to eliminate duplicates Z: 9 12.127 1.687 0.481 0.804 1.000 0.750 CB 1.316 7 residues pruned to eliminate duplicates Z: 8 8.946 1.743 0.679 0.672 0.857 0.571 CB 1.150 8 residues pruned to eliminate duplicates Z: 12 6.457 1.751 0.534 0.301 0.727 0.273 CA 1.244 12 residues pruned to eliminate duplicates Z: 16 8.956 1.755 0.450 0.382 0.800 0.267 CB 1.287 16 residues pruned to eliminate duplicates Z: 12 9.020 1.803 0.592 0.457 0.727 0.545 CB 1.361 12 residues pruned to eliminate duplicates Z: 6 4.466 1.822 0.148 0.448 0.800 0.600 N 1.258 6 residues pruned to eliminate duplicates Z: 7 4.791 1.706 0.328 0.750 0.667 0.667 CB 1.036 7 residues pruned to eliminate duplicates Z: 9 7.520 1.714 0.254 0.840 0.875 0.625 CB 1.055 9 residues pruned to eliminate duplicates Z: 9 9.988 1.726 0.454 0.773 1.000 0.625 CB 1.105 8 residues pruned to eliminate duplicates Z: 10 12.274 1.601 0.553 0.881 1.000 0.556 CB 1.192 9 residues pruned to eliminate duplicates Z: 9 5.831 1.635 0.193 0.682 0.750 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 8 4.636 1.698 0.514 0.337 0.857 0.571 CB 0.950 8 residues pruned to eliminate duplicates Z: 9 7.327 1.642 0.473 0.540 0.875 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 10 8.861 1.910 0.232 0.651 1.000 0.556 CB 1.091 10 residues pruned to eliminate duplicates Z: 15 15.223 1.898 0.606 0.661 0.929 0.643 CB 1.238 14 residues pruned to eliminate duplicates Z: 11 17.390 2.012 0.653 0.842 1.000 0.800 CB 1.233 12 residues pruned to eliminate duplicates Z: 12 12.190 1.870 0.625 0.777 0.909 0.455 CB 1.041 12 residues pruned to eliminate duplicates Z: 12 8.512 1.933 0.390 0.832 0.818 0.636 CB 0.877 12 residues pruned to eliminate duplicates Z: 16 10.100 1.962 0.407 0.648 0.800 0.667 CB 1.029 13 residues pruned to eliminate duplicates Z: 12 13.035 1.894 0.547 0.857 0.909 0.636 CB 1.087 15 residues pruned to eliminate duplicates Z: 9 10.245 2.020 0.370 0.855 1.000 0.875 CB 0.966 9 residues pruned to eliminate duplicates Z: 17 10.518 1.778 0.540 0.609 0.938 0.688 CB 0.923 17 residues pruned to eliminate duplicates Z: 16 10.015 1.976 0.476 0.671 0.800 0.533 CB 0.946 13 residues pruned to eliminate duplicates Z: 13 11.874 1.937 0.789 0.648 0.917 0.667 CB 0.941 13 residues pruned to eliminate duplicates Z: 16 11.432 1.979 0.458 0.705 0.933 0.667 CB 0.909 16 residues pruned to eliminate duplicates Z: 16 13.062 1.981 0.489 0.697 0.933 0.733 CB 1.024 16 residues pruned to eliminate duplicates Z: 25 22.992 1.966 0.223 0.883 1.000 0.917 CB 1.412 35 residues pruned to eliminate duplicates Z: 23 25.862 2.085 0.329 0.891 0.955 0.773 CB 1.498 23 residues pruned to eliminate duplicates Z: 21 24.418 2.144 0.263 0.902 1.000 0.850 CB 1.439 21 residues pruned to eliminate duplicates Z: 9 14.033 2.014 0.861 0.762 0.750 0.375 CB 1.398 9 residues pruned to eliminate duplicates Z: 18 24.245 2.073 0.603 0.820 0.882 0.765 CB 1.519 18 residues pruned to eliminate duplicates Z: 10 9.257 1.886 0.811 0.569 0.667 0.222 CB 1.268 10 residues pruned to eliminate duplicates Z: 11 10.414 1.982 0.798 0.717 0.700 0.200 CB 1.085 11 residues pruned to eliminate duplicates Z: 30 25.230 2.044 0.549 0.693 0.828 0.517 CB 1.499 38 residues pruned to eliminate duplicates Z: 23 22.913 2.062 0.623 0.817 0.818 0.591 CB 1.354 23 residues pruned to eliminate duplicates Z: 24 28.709 2.042 0.737 0.836 0.913 0.435 CB 1.384 24 residues pruned to eliminate duplicates Z: 26 25.349 1.978 0.759 0.704 0.840 0.520 CB 1.440 26 residues pruned to eliminate duplicates Z: 21 25.530 2.154 0.594 0.816 0.950 0.650 CB 1.330 21 residues pruned to eliminate duplicates Z: 23 26.138 2.112 0.624 0.809 0.909 0.545 CB 1.365 23 residues pruned to eliminate duplicates Z: 23 29.283 2.113 0.790 0.826 0.864 0.636 CB 1.441 23 residues pruned to eliminate duplicates Z: 24 20.765 2.031 0.629 0.668 0.783 0.478 CB 1.431 25 residues pruned to eliminate duplicates Z: 31 25.174 2.096 0.587 0.593 0.833 0.567 CB 1.517 32 residues pruned to eliminate duplicates Z: 22 34.411 2.156 0.744 0.831 0.952 0.619 CB 1.575 22 residues pruned to eliminate duplicates Z: 15 20.153 2.106 0.773 0.754 0.857 0.571 CB 1.341 15 residues pruned to eliminate duplicates Z: 23 27.698 2.096 0.787 0.774 0.909 0.500 CB 1.362 23 residues pruned to eliminate duplicates Z: 23 30.131 2.132 0.760 0.826 0.909 0.545 CB 1.421 23 residues pruned to eliminate duplicates Z: 24 30.857 2.092 0.774 0.792 0.957 0.435 CB 1.403 24 residues pruned to eliminate duplicates Z: 15 21.769 2.153 0.734 0.833 0.857 0.643 CB 1.364 15 residues pruned to eliminate duplicates Z: 21 22.400 2.116 0.541 0.676 0.850 0.450 CB 1.537 21 residues pruned to eliminate duplicates Z: 32 25.234 2.149 0.617 0.624 0.774 0.484 CB 1.499 31 residues pruned to eliminate duplicates Z: 39 25.621 2.099 0.612 0.641 0.789 0.474 CB 1.364 39 residues pruned to eliminate duplicates Z: 18 11.492 2.130 0.436 0.501 0.824 0.471 CB 1.106 18 residues pruned to eliminate duplicates Z: 25 14.503 1.980 0.568 0.497 0.833 0.542 CB 1.148 25 residues pruned to eliminate duplicates Z: 24 13.696 2.031 0.526 0.597 0.739 0.609 CB 1.136 31 residues pruned to eliminate duplicates Z: 11 8.843 1.854 0.234 0.439 0.900 0.500 CB 1.446 11 residues pruned to eliminate duplicates Z: 22 14.421 2.136 0.042 0.686 0.952 0.524 CB 1.253 22 residues pruned to eliminate duplicates Z: 20 15.030 2.073 0.262 0.557 0.842 0.474 CB 1.480 19 residues pruned to eliminate duplicates Z: 6 5.229 1.734 1.296 0.314 1.000 0.600 CA 0.722 6 residues pruned to eliminate duplicates Z: 20 13.995 2.017 0.469 0.621 0.789 0.526 CB 1.224 20 residues pruned to eliminate duplicates Z: 20 15.031 2.164 0.469 0.635 0.842 0.632 CB 1.134 21 residues pruned to eliminate duplicates Z: 18 12.842 2.079 0.346 0.619 0.824 0.412 CB 1.208 18 residues pruned to eliminate duplicates Z: 16 8.648 1.879 0.387 0.436 0.933 0.667 CB 0.981 18 residues pruned to eliminate duplicates Z: 7 4.135 1.313 0.395 0.607 0.833 0.667 CB 0.999 2 residues pruned to eliminate duplicates Z: 7 2.420 1.386 0.262 0.326 0.833 0.333 N 0.821 7 residues pruned to eliminate duplicates Z: 19 7.287 1.952 0.338 0.294 0.778 0.500 CB 1.066 19 residues pruned to eliminate duplicates Z: 12 10.916 2.103 0.485 0.426 0.909 0.364 CB 1.253 12 residues pruned to eliminate duplicates Z: 12 12.350 2.075 0.369 0.422 0.909 0.636 CB 1.563 12 residues pruned to eliminate duplicates Z: 7 14.725 2.150 0.488 0.556 1.000 0.500 O 1.780 9 residues pruned to eliminate duplicates Z: 8 14.229 2.008 0.703 0.584 0.857 0.286 O 1.692 8 residues pruned to eliminate duplicates Z: 12 11.796 2.144 0.173 0.434 1.000 0.727 CB 1.515 12 residues pruned to eliminate duplicates Z: 13 12.271 1.783 0.492 0.515 0.917 0.583 CB 1.431 30 residues pruned to eliminate duplicates Z: 11 11.149 1.571 0.511 0.766 0.900 0.600 N 1.304 11 residues pruned to eliminate duplicates Z: 7 10.338 1.912 0.228 0.802 0.833 0.667 CB 1.657 7 residues pruned to eliminate duplicates Z: 12 9.268 1.936 0.164 0.392 0.909 0.545 CB 1.529 12 residues pruned to eliminate duplicates Z: 8 5.990 1.833 -0.025 0.714 0.714 0.714 O 1.461 8 residues pruned to eliminate duplicates Z: 13 9.056 1.931 0.286 0.409 0.833 0.583 CB 1.390 13 residues pruned to eliminate duplicates Z: 12 8.901 1.953 0.112 0.451 0.909 0.545 CB 1.429 12 residues pruned to eliminate duplicates Z: 6 4.229 1.485 0.266 0.487 0.800 0.200 CB 1.274 6 residues pruned to eliminate duplicates Z: 11 3.986 1.923 0.342 0.239 0.600 0.100 CB 1.102 11 residues pruned to eliminate duplicates Z: 19 11.173 1.887 0.203 0.691 0.722 0.611 CB 1.349 19 residues pruned to eliminate duplicates Z: 19 11.352 1.906 0.385 0.517 0.778 0.500 CB 1.282 19 residues pruned to eliminate duplicates Z: 11 10.608 1.822 0.416 0.782 0.900 0.900 CB 1.126 11 residues pruned to eliminate duplicates Z: 21 21.153 2.016 0.373 0.778 0.950 0.900 CB 1.407 21 residues pruned to eliminate duplicates Z: 19 24.441 2.076 0.501 0.791 0.944 0.889 CB 1.516 19 residues pruned to eliminate duplicates Z: 25 6.499 1.742 0.494 0.287 0.708 0.292 CB 0.914 25 residues pruned to eliminate duplicates Z: 25 23.197 2.008 0.583 0.793 0.875 0.583 CB 1.317 25 residues pruned to eliminate duplicates Z: 23 21.148 1.947 0.438 0.714 0.955 0.727 CB 1.390 23 residues pruned to eliminate duplicates Z: 20 27.107 2.092 0.614 0.843 0.947 0.842 CB 1.448 20 residues pruned to eliminate duplicates Z: 17 20.121 2.037 0.387 0.752 0.938 0.812 N 1.517 17 residues pruned to eliminate duplicates Z: 17 20.981 2.047 0.557 0.760 0.875 0.750 CB 1.493 17 residues pruned to eliminate duplicates Z: 16 27.943 2.069 0.590 0.858 1.000 0.867 CB 1.615 16 residues pruned to eliminate duplicates Z: 17 22.442 1.990 0.548 0.848 0.875 0.688 CB 1.544 17 residues pruned to eliminate duplicates Z: 21 19.995 1.924 0.671 0.706 0.900 0.750 CB 1.282 21 residues pruned to eliminate duplicates Z: 18 27.044 2.144 0.631 0.795 0.941 0.706 CB 1.539 18 residues pruned to eliminate duplicates Z: 20 27.969 2.111 0.473 0.860 1.000 0.737 CB 1.518 20 residues pruned to eliminate duplicates Z: 18 21.017 2.063 0.494 0.861 0.882 0.765 CB 1.378 18 residues pruned to eliminate duplicates Z: 19 23.514 2.078 0.613 0.766 0.944 0.556 CB 1.383 19 residues pruned to eliminate duplicates Z: 15 21.131 2.076 0.492 0.738 0.929 0.571 CB 1.586 15 residues pruned to eliminate duplicates Z: 23 23.871 2.026 0.725 0.747 0.773 0.591 CB 1.512 23 residues pruned to eliminate duplicates Z: 16 20.230 1.972 0.519 0.715 0.933 0.667 N 1.538 16 residues pruned to eliminate duplicates Z: 8 3.036 1.593 0.406 0.382 0.857 0.429 N 0.678 Z: 13 11.718 2.015 0.353 0.771 0.833 0.500 CB 1.171 21 residues pruned to eliminate duplicates Z: 10 8.725 1.843 0.527 0.654 0.889 0.444 CB 1.008 Z: 16 14.192 1.808 0.516 0.810 0.933 0.600 CB 1.093 26 residues pruned to eliminate duplicates Z: 7 9.903 2.066 0.368 0.772 1.000 0.500 CB 1.125 Z: 13 25.366 2.024 0.711 0.826 1.000 0.750 CB 1.595 13 residues pruned to eliminate duplicates Z: 13 24.431 2.024 0.613 0.846 1.000 0.917 CB 1.605 13 residues pruned to eliminate duplicates Z: 10 12.060 1.913 0.447 0.568 0.889 0.556 CB 1.530 7 residues pruned to eliminate duplicates Z: 12 17.735 2.040 0.607 0.794 1.000 0.727 CB 1.261 12 residues pruned to eliminate duplicates Z: 20 16.806 1.838 0.786 0.577 0.789 0.632 CB 1.382 20 residues pruned to eliminate duplicates Z: 26 16.570 1.766 0.612 0.545 0.920 0.360 CB 1.210 29 residues pruned to eliminate duplicates Z: 13 17.781 1.891 0.529 0.811 0.917 0.750 CB 1.477 13 residues pruned to eliminate duplicates Z: 12 20.772 2.068 0.642 0.751 0.909 0.818 CB 1.621 12 residues pruned to eliminate duplicates Z: 17 9.480 1.867 0.550 0.372 0.750 0.438 CB 1.253 17 residues pruned to eliminate duplicates Z: 6 12.517 1.920 1.081 0.660 0.800 0.800 CB 1.510 6 residues pruned to eliminate duplicates Z: 11 16.053 2.031 0.616 0.772 1.000 0.300 CB 1.216 12 residues pruned to eliminate duplicates Z: 8 17.062 1.840 0.916 0.800 1.000 0.143 N 1.407 8 residues pruned to eliminate duplicates Z: 10 10.726 2.024 0.551 0.689 0.889 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 10 13.595 1.978 0.552 0.787 1.000 0.333 CB 1.147 10 residues pruned to eliminate duplicates Z: 12 10.871 1.898 0.350 0.695 0.909 0.455 CB 1.177 12 residues pruned to eliminate duplicates Z: 9 4.775 1.765 0.728 0.421 0.625 0.250 CB 0.962 9 residues pruned to eliminate duplicates Z: 12 7.319 1.835 0.268 0.433 0.818 0.091 CB 1.243 13 residues pruned to eliminate duplicates Z: 12 10.419 1.722 0.630 0.649 0.727 0.364 CB 1.339 12 residues pruned to eliminate duplicates Z: 11 8.155 1.759 0.641 0.429 1.000 0.500 CB 0.962 11 residues pruned to eliminate duplicates Z: 19 16.311 1.965 0.600 0.616 0.889 0.500 CB 1.233 19 residues pruned to eliminate duplicates Z: 19 9.233 1.867 0.335 0.519 0.778 0.444 CB 1.101 19 residues pruned to eliminate duplicates Z: 15 9.474 1.798 0.573 0.508 0.714 0.214 CB 1.244 15 residues pruned to eliminate duplicates Z: 8 8.118 1.880 0.289 0.456 1.000 0.286 CB 1.324 8 residues pruned to eliminate duplicates Z: 9 9.649 1.826 0.361 0.659 0.875 0.250 CB 1.353 9 residues pruned to eliminate duplicates Z: 21 13.472 1.876 0.668 0.431 0.800 0.400 CB 1.293 28 residues pruned to eliminate duplicates Z: 9 12.168 1.780 0.630 0.735 0.875 0.500 N 1.372 9 residues pruned to eliminate duplicates Z: 14 9.390 1.764 0.954 0.462 0.769 0.462 N 1.021 14 residues pruned to eliminate duplicates Z: 8 7.235 1.699 0.331 0.520 0.857 0.429 N 1.383 Z: 6 5.004 1.762 0.071 0.550 0.800 0.200 N 1.412 6 residues pruned to eliminate duplicates Z: 9 2.915 1.737 0.066 0.408 0.750 0.250 CB 0.817 9 residues pruned to eliminate duplicates Z: 12 4.416 1.641 0.115 0.346 0.818 0.182 CB 1.051 18 residues pruned to eliminate duplicates Z: 6 6.044 1.718 0.337 0.574 1.000 0.600 CB 1.096 6 residues pruned to eliminate duplicates Z: 7 7.826 1.766 0.409 0.504 1.000 0.500 CB 1.279 8 residues pruned to eliminate duplicates Z: 8 2.707 1.750 0.380 0.294 0.429 0.286 N 1.244 8 residues pruned to eliminate duplicates Z: 13 14.133 2.167 0.318 0.316 1.000 0.750 CA 1.750 13 residues pruned to eliminate duplicates Z: 21 12.835 1.992 0.414 0.320 0.800 0.400 CB 1.553 21 residues pruned to eliminate duplicates Z: 6 9.618 2.213 0.385 0.471 1.000 0.600 CB 1.446 6 residues pruned to eliminate duplicates Z: 20 15.412 2.113 0.296 0.356 0.895 0.579 CB 1.686 21 residues pruned to eliminate duplicates Z: 6 5.086 1.671 0.329 0.426 1.000 0.400 O 1.106 6 residues pruned to eliminate duplicates Z: 15 12.974 2.092 0.409 0.327 0.857 0.500 CB 1.659 15 residues pruned to eliminate duplicates Z: 21 12.271 2.041 0.308 0.310 0.850 0.600 CB 1.493 21 residues pruned to eliminate duplicates Z: 14 15.075 2.147 0.425 0.339 0.923 0.538 CB 1.765 14 residues pruned to eliminate duplicates Z: 6 5.649 1.715 0.177 0.383 1.000 0.400 CB 1.418 Z: 20 14.327 2.087 0.362 0.318 0.842 0.579 N 1.680 26 residues pruned to eliminate duplicates Z: 20 16.791 2.114 0.382 0.356 0.895 0.579 CB 1.721 20 residues pruned to eliminate duplicates Z: 11 5.803 1.716 0.342 0.406 0.700 0.500 N 1.257 11 residues pruned to eliminate duplicates Z: 10 7.873 1.931 0.224 0.359 0.778 0.222 N 1.662 10 residues pruned to eliminate duplicates Z: 6 3.433 1.614 0.344 0.228 0.800 0.400 O 1.215 6 residues pruned to eliminate duplicates Z: 6 6.401 2.063 0.122 0.415 1.000 0.200 CB 1.353 6 residues pruned to eliminate duplicates Z: 7 10.064 1.775 1.207 0.761 1.000 0.500 CB 0.832 5 residues pruned to eliminate duplicates Z: 6 9.597 1.969 1.256 0.808 0.800 0.400 CB 0.924 6 residues pruned to eliminate duplicates Z: 8 7.746 2.158 0.798 0.621 0.571 0.286 CB 1.178 8 residues pruned to eliminate duplicates Z: 24 17.718 2.160 0.708 0.506 0.957 0.435 CB 1.040 24 residues pruned to eliminate duplicates Z: 17 15.283 2.186 0.635 0.627 1.000 0.750 CB 0.948 17 residues pruned to eliminate duplicates Z: 24 21.011 2.182 0.732 0.544 1.000 0.565 CB 1.111 24 residues pruned to eliminate duplicates Z: 12 15.165 2.066 0.909 0.843 0.909 0.636 CB 0.949 12 residues pruned to eliminate duplicates Z: 19 12.217 1.988 0.715 0.446 0.944 0.444 CB 0.945 19 residues pruned to eliminate duplicates Z: 24 22.097 2.160 0.745 0.521 0.957 0.652 CB 1.252 26 residues pruned to eliminate duplicates Z: 12 16.667 2.187 0.952 0.695 0.909 0.636 CB 1.084 12 residues pruned to eliminate duplicates Z: 25 19.039 2.191 0.659 0.507 0.917 0.583 CB 1.158 25 residues pruned to eliminate duplicates Z: 24 12.009 2.044 0.638 0.315 0.826 0.304 CB 1.111 23 residues pruned to eliminate duplicates Z: 6 8.258 1.689 0.961 0.325 1.000 0.800 N 1.351 6 residues pruned to eliminate duplicates Z: 24 13.220 2.071 0.693 0.379 0.826 0.435 CB 1.083 24 residues pruned to eliminate duplicates Z: 23 16.218 2.130 0.652 0.494 0.909 0.409 CB 1.087 23 residues pruned to eliminate duplicates Z: 11 9.708 2.028 0.486 0.403 0.900 0.400 CB 1.254 12 residues pruned to eliminate duplicates Z: 6 3.760 1.779 0.322 0.220 0.800 0.400 N 1.241 Z: 11 6.620 1.946 0.304 0.369 0.900 0.400 CB 1.055 14 residues pruned to eliminate duplicates Z: 6 2.941 1.582 0.620 0.179 0.600 0.000 N 1.260 Z: 9 8.073 1.899 0.592 0.316 0.750 0.375 CB 1.543 11 residues pruned to eliminate duplicates 388 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 30 D: 10 E: 23 F: 10 G: 19 H: 7 I: 9 J: 28 K: 10 L: 14 M: 20 N: 10 O: 16 P: 38 Q: 12 R: 14 S: 34 T: 15 U: 20 V: 24 W: 10 CC for partial structure against native data = 20.93 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.564, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.643, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.718, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.720, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.720, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.718, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.713, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.711, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3342 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 683 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.824 2.087 0.086 0.395 0.875 0.500 N 1.759 B: 23 30.136 2.029 0.783 0.894 0.909 0.591 CB 1.401 C: 24 23.294 2.011 0.325 0.846 1.000 0.870 CB 1.354 D: 23 22.834 2.031 0.308 0.876 1.000 0.864 CB 1.331 23 residues pruned to eliminate duplicates E: 22 28.823 2.088 0.757 0.865 0.905 0.619 CB 1.389 22 residues pruned to eliminate duplicates F: 13 12.888 2.011 0.284 0.418 1.000 0.833 CA 1.569 9 residues pruned to eliminate duplicates G: 14 17.726 1.818 0.453 0.789 1.000 0.769 CB 1.444 H: 23 28.959 2.030 0.572 0.859 1.000 0.864 CB 1.423 24 residues pruned to eliminate duplicates I: 20 22.829 2.064 0.363 0.869 1.000 0.789 CB 1.360 20 residues pruned to eliminate duplicates J: 16 11.265 2.113 0.530 0.528 0.733 0.533 CB 1.193 K: 7 3.897 1.851 0.555 0.246 0.833 0.500 CB 0.889 L: 8 4.594 1.611 0.945 0.826 1.000 0.571 CB 0.418 M: 14 12.589 2.012 0.381 0.703 0.923 0.615 CB 1.132 N: 7 8.080 1.804 0.240 0.746 1.000 0.500 N 1.183 O: 15 20.323 1.858 0.615 0.886 0.929 0.786 N 1.406 P: 16 27.040 2.108 0.517 0.837 1.000 0.467 CB 1.633 17 residues pruned to eliminate duplicates Q: 22 26.398 2.092 0.610 0.844 0.857 0.667 CB 1.484 22 residues pruned to eliminate duplicates R: 6 4.752 1.839 0.501 0.427 0.600 0.400 CA 1.384 S: 6 7.219 2.067 0.031 0.772 1.000 0.800 CB 1.191 6 residues pruned to eliminate duplicates T: 9 7.697 1.796 0.307 0.834 0.750 0.500 CB 1.159 U: 10 20.648 2.067 0.714 0.818 0.889 0.889 CB 1.659 13 residues pruned to eliminate duplicates V: 10 7.314 1.621 0.240 0.647 0.889 0.556 CB 1.190 W: 21 22.668 1.961 0.551 0.800 1.000 0.750 CB 1.282 21 residues pruned to eliminate duplicates X: 22 17.502 2.011 0.132 0.894 1.000 0.857 CB 1.204 22 residues pruned to eliminate duplicates Y: 10 4.259 1.746 0.155 0.310 0.667 0.222 CB 1.304 Z: 10 12.336 2.085 0.399 0.474 0.889 0.444 N 1.630 9 residues pruned to eliminate duplicates Z: 7 5.150 1.851 0.109 0.386 1.000 0.667 CB 1.157 7 residues pruned to eliminate duplicates Z: 8 9.342 1.874 0.248 0.800 1.000 0.714 CB 1.161 Z: 9 4.162 1.464 0.231 0.542 0.875 0.500 CB 0.896 Z: 13 18.076 1.755 0.595 0.826 1.000 0.750 CB 1.406 11 residues pruned to eliminate duplicates Z: 14 16.619 2.103 0.792 0.875 0.923 0.692 CB 0.964 14 residues pruned to eliminate duplicates Z: 10 10.016 2.029 0.475 0.423 0.889 0.556 N 1.359 10 residues pruned to eliminate duplicates Z: 12 7.074 1.815 0.414 0.486 0.727 0.364 CB 1.159 Z: 9 6.977 1.768 0.214 0.680 0.875 0.750 CB 1.113 8 residues pruned to eliminate duplicates Z: 23 22.214 2.077 0.484 0.828 0.864 0.591 CB 1.340 23 residues pruned to eliminate duplicates Z: 18 18.895 2.116 0.501 0.680 0.941 0.529 CB 1.299 16 residues pruned to eliminate duplicates Z: 18 15.979 2.109 0.385 0.620 0.941 0.529 CB 1.258 18 residues pruned to eliminate duplicates Z: 19 21.758 2.067 0.261 0.901 1.000 0.889 CB 1.405 19 residues pruned to eliminate duplicates Z: 19 23.430 2.032 0.656 0.860 0.833 0.611 CB 1.449 19 residues pruned to eliminate duplicates Z: 10 12.414 2.180 0.829 0.852 0.889 0.667 CB 0.864 Z: 6 8.480 1.945 0.059 0.764 1.000 0.800 CB 1.457 5 residues pruned to eliminate duplicates Z: 8 6.106 2.209 0.538 0.821 0.857 0.857 CB 0.600 15 residues pruned to eliminate duplicates Z: 25 7.857 1.883 0.137 0.538 0.750 0.625 CB 0.962 25 residues pruned to eliminate duplicates Z: 22 23.430 2.011 0.910 0.763 0.857 0.476 CB 1.230 22 residues pruned to eliminate duplicates Z: 7 6.011 1.819 0.535 0.779 0.667 0.500 CB 1.031 7 residues pruned to eliminate duplicates Z: 6 5.832 1.848 0.220 0.487 0.800 0.800 CB 1.465 Z: 9 6.864 1.741 0.243 0.539 1.000 0.500 CB 1.078 Z: 13 4.894 1.786 0.198 0.266 0.750 0.333 CB 1.148 Z: 10 8.490 1.822 0.730 0.440 0.667 0.556 CB 1.433 10 residues pruned to eliminate duplicates Z: 8 8.941 1.714 0.668 0.717 1.000 0.286 CB 0.971 Z: 23 25.976 2.066 0.405 0.894 1.000 0.864 CB 1.369 23 residues pruned to eliminate duplicates Z: 20 13.114 1.774 0.314 0.535 0.947 0.526 CB 1.317 Z: 6 8.013 1.904 -0.072 0.803 1.000 1.000 CB 1.556 6 residues pruned to eliminate duplicates Z: 9 4.220 1.713 0.350 0.268 0.875 0.375 CB 0.960 7 residues pruned to eliminate duplicates Z: 9 8.780 2.133 0.318 0.387 0.875 0.750 CB 1.422 Z: 10 10.495 1.804 0.425 0.870 0.889 0.778 CB 1.117 10 residues pruned to eliminate duplicates Z: 8 3.334 1.538 -0.062 0.303 1.000 0.429 N 1.088 Z: 23 27.314 2.061 0.388 0.885 1.000 0.864 CB 1.470 23 residues pruned to eliminate duplicates Z: 17 13.687 1.909 0.246 0.645 0.938 0.562 CB 1.340 17 residues pruned to eliminate duplicates 6 1.206 1.216 0.446 0.345 0.600 0.400 CB 0.605 ? Z: 21 30.277 2.082 1.021 0.819 0.850 0.450 CB 1.435 21 residues pruned to eliminate duplicates Z: 13 18.401 1.908 0.290 0.861 1.000 0.750 N 1.586 13 residues pruned to eliminate duplicates Z: 9 2.868 1.523 0.231 0.254 0.750 0.250 CB 0.956 Z: 23 26.049 2.021 0.619 0.869 0.909 0.545 CB 1.364 23 residues pruned to eliminate duplicates Z: 9 5.373 1.692 0.356 0.578 0.750 0.625 CB 1.024 Z: 7 6.548 1.647 0.399 0.874 0.833 0.667 N 1.013 Z: 23 11.589 1.977 0.675 0.460 0.818 0.318 CB 0.950 19 residues pruned to eliminate duplicates Z: 12 5.298 1.702 0.304 0.334 0.818 0.364 CB 1.055 Z: 12 12.241 1.867 0.396 0.829 0.909 0.818 CB 1.173 Z: 22 20.773 2.035 0.262 0.923 1.000 0.905 CB 1.240 22 residues pruned to eliminate duplicates Z: 6 6.772 1.387 0.732 0.822 1.000 1.000 O 0.953 Z: 7 3.184 1.543 0.091 0.247 0.833 0.667 CB 1.240 Z: 10 4.495 1.688 0.365 0.264 0.667 0.333 N 1.276 5 residues pruned to eliminate duplicates Z: 8 8.739 1.694 0.308 0.834 1.000 0.571 CB 1.117 6 residues pruned to eliminate duplicates Z: 10 13.892 2.055 0.420 0.813 0.778 0.778 CB 1.553 10 residues pruned to eliminate duplicates Z: 9 9.674 1.976 0.441 0.810 0.875 0.875 CB 1.048 9 residues pruned to eliminate duplicates Z: 20 24.287 2.051 0.625 0.861 0.947 0.684 CB 1.297 20 residues pruned to eliminate duplicates Z: 23 16.341 1.968 0.403 0.561 0.864 0.545 CB 1.377 19 residues pruned to eliminate duplicates Z: 18 17.326 1.860 0.564 0.855 0.882 0.471 CB 1.208 17 residues pruned to eliminate duplicates Z: 16 6.385 1.686 0.267 0.270 0.800 0.200 CB 1.253 Z: 12 9.897 1.737 0.316 0.879 1.000 0.818 CB 0.947 10 residues pruned to eliminate duplicates Z: 6 2.515 1.716 0.109 0.294 0.600 0.400 O 1.241 Z: 10 10.861 1.611 0.527 0.845 1.000 1.000 N 1.095 7 residues pruned to eliminate duplicates Z: 12 3.843 1.699 0.206 0.313 0.545 0.273 CB 1.275 Z: 6 2.519 1.545 0.500 0.233 0.800 0.400 CB 0.828 Z: 6 3.652 1.377 0.535 0.815 0.600 0.400 CB 0.979 Z: 18 33.334 2.077 0.904 0.826 0.941 0.647 N 1.638 18 residues pruned to eliminate duplicates Z: 6 4.849 1.736 0.773 0.506 0.800 0.600 CB 0.875 Z: 8 4.139 1.906 0.464 0.308 0.571 0.571 CB 1.215 6 residues pruned to eliminate duplicates Z: 10 17.236 2.051 0.607 0.843 0.889 0.889 CB 1.460 10 residues pruned to eliminate duplicates Z: 7 12.179 1.850 0.423 0.881 1.000 0.833 CB 1.367 10 residues pruned to eliminate duplicates Z: 11 10.733 1.932 0.347 0.759 1.000 0.700 CB 1.037 8 residues pruned to eliminate duplicates Z: 6 6.982 1.869 0.129 0.800 1.000 1.000 CB 1.138 6 residues pruned to eliminate duplicates Z: 8 7.165 1.839 0.273 0.660 0.857 0.429 CB 1.164 7 residues pruned to eliminate duplicates Z: 17 14.281 1.903 0.315 0.705 0.938 0.625 CB 1.263 17 residues pruned to eliminate duplicates Z: 12 8.464 1.804 0.323 0.792 1.000 0.727 CB 0.828 12 residues pruned to eliminate duplicates Z: 17 9.386 1.772 0.265 0.399 0.875 0.438 CB 1.330 17 residues pruned to eliminate duplicates Z: 22 25.616 2.046 0.574 0.864 1.000 0.857 CB 1.272 24 residues pruned to eliminate duplicates Z: 13 18.799 1.815 0.997 0.731 1.000 0.583 N 1.216 12 residues pruned to eliminate duplicates Z: 24 17.454 1.915 0.150 0.899 1.000 0.826 CB 1.180 24 residues pruned to eliminate duplicates Z: 8 2.380 1.787 0.139 0.211 0.714 0.429 CB 0.870 Z: 8 3.546 1.515 0.453 0.201 0.857 0.429 CB 1.014 6 1.950 1.713 -0.078 0.473 0.600 0.400 CB 0.946 ? Z: 7 7.259 1.786 -0.065 0.790 1.000 0.833 CB 1.375 Z: 7 4.451 2.050 0.769 0.660 0.333 0.333 CB 1.296 7 residues pruned to eliminate duplicates Z: 15 18.080 1.874 0.356 0.797 1.000 0.857 N 1.467 20 residues pruned to eliminate duplicates Z: 22 27.267 2.035 0.577 0.893 1.000 0.952 CB 1.330 22 residues pruned to eliminate duplicates Z: 7 5.663 1.879 -0.329 0.892 1.000 1.000 CB 1.317 7 residues pruned to eliminate duplicates Z: 7 12.221 2.001 0.299 0.841 1.000 0.667 CB 1.431 7 residues pruned to eliminate duplicates Z: 8 6.342 1.849 0.110 0.557 1.000 0.857 CB 1.105 Z: 6 12.776 2.067 0.773 0.872 1.000 1.000 CB 1.136 Z: 8 4.439 1.582 1.145 0.259 0.714 0.286 CB 0.912 Z: 11 11.757 1.836 0.534 0.585 1.000 0.700 CB 1.216 11 residues pruned to eliminate duplicates Z: 9 7.724 1.990 0.502 0.512 0.750 0.750 CB 1.203 9 residues pruned to eliminate duplicates Z: 23 27.055 2.070 0.624 0.864 1.000 0.773 CB 1.258 22 residues pruned to eliminate duplicates Z: 7 2.810 1.723 0.093 0.434 1.000 0.500 CB 0.652 Z: 15 15.369 1.851 0.341 0.682 1.000 0.786 CB 1.400 16 residues pruned to eliminate duplicates Z: 7 7.147 1.769 0.177 0.715 1.000 0.667 CB 1.153 Z: 7 9.927 1.900 0.579 0.764 1.000 0.833 CB 1.069 7 residues pruned to eliminate duplicates Z: 11 8.592 1.914 0.177 0.801 0.900 0.500 CB 1.031 11 residues pruned to eliminate duplicates Z: 8 4.051 1.811 0.279 0.532 0.857 0.571 CB 0.747 8 residues pruned to eliminate duplicates Z: 9 11.863 1.854 0.509 0.567 1.000 0.500 CB 1.406 Z: 16 21.890 1.849 0.501 0.906 1.000 0.867 CB 1.449 14 residues pruned to eliminate duplicates Z: 14 10.375 1.797 0.496 0.366 0.923 0.385 CB 1.338 14 residues pruned to eliminate duplicates Z: 22 18.665 1.948 0.247 0.861 0.952 0.762 CB 1.294 22 residues pruned to eliminate duplicates Z: 18 12.915 2.039 0.280 0.633 0.765 0.647 CB 1.384 18 residues pruned to eliminate duplicates Z: 8 4.423 1.156 0.644 0.705 0.857 0.714 CB 0.852 Z: 8 7.815 1.405 0.415 0.781 1.000 0.571 CA 1.160 Z: 12 7.703 1.851 0.568 0.821 1.000 0.909 CB 0.606 Z: 11 6.731 1.723 0.435 0.296 0.800 0.500 N 1.352 13 residues pruned to eliminate duplicates Z: 8 7.304 1.871 0.483 0.757 0.857 0.857 CB 0.923 Z: 7 5.049 1.611 0.133 0.525 0.833 0.667 N 1.321 Z: 17 11.850 1.831 0.237 0.553 1.000 0.438 CB 1.242 15 residues pruned to eliminate duplicates Z: 7 2.528 1.509 -0.159 0.473 0.833 0.500 CB 1.003 7 residues pruned to eliminate duplicates Z: 11 3.390 1.554 0.365 0.266 0.600 0.300 C 1.100 Z: 14 7.474 1.794 0.439 0.435 0.692 0.154 CB 1.241 Z: 11 4.601 1.562 0.398 0.607 0.900 0.600 CB 0.668 9 residues pruned to eliminate duplicates Z: 7 10.661 2.011 0.377 0.549 1.000 0.667 CB 1.499 7 residues pruned to eliminate duplicates Z: 19 10.582 2.005 0.143 0.338 0.944 0.444 CB 1.375 19 residues pruned to eliminate duplicates Z: 13 15.626 1.848 0.385 0.725 1.000 0.667 CB 1.438 13 residues pruned to eliminate duplicates Z: 9 7.561 1.661 0.196 0.799 0.875 0.625 CB 1.184 Z: 16 14.864 1.691 0.492 0.899 1.000 0.933 CB 1.087 16 residues pruned to eliminate duplicates Z: 8 2.365 1.654 0.405 0.307 0.571 0.571 CB 0.834 Z: 22 7.935 1.605 0.287 0.413 0.905 0.476 CB 1.016 12 residues pruned to eliminate duplicates Z: 14 16.629 2.110 0.098 0.900 1.000 0.923 CB 1.423 14 residues pruned to eliminate duplicates Z: 8 6.671 1.512 1.220 0.305 0.857 0.571 CA 1.089 Z: 6 4.563 1.631 0.104 0.774 0.800 0.600 N 1.112 6 residues pruned to eliminate duplicates Z: 8 6.352 1.750 0.277 0.636 0.857 0.571 CB 1.103 7 residues pruned to eliminate duplicates Z: 9 3.626 1.412 0.750 0.718 0.750 0.500 CB 0.568 Z: 6 3.138 1.632 0.663 0.283 0.800 0.400 CB 0.825 Z: 7 2.557 1.766 -0.311 0.540 0.833 0.500 CB 0.989 7 residues pruned to eliminate duplicates Z: 9 6.093 1.836 0.128 0.500 0.875 0.500 CB 1.189 8 residues pruned to eliminate duplicates Z: 8 6.772 1.699 0.107 0.579 1.000 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 18 12.374 1.982 0.076 0.596 1.000 0.471 CB 1.284 18 residues pruned to eliminate duplicates Z: 6 4.595 1.907 0.426 0.513 0.800 0.600 N 0.932 6 residues pruned to eliminate duplicates Z: 15 6.659 1.764 0.491 0.350 0.643 0.286 CB 1.238 15 residues pruned to eliminate duplicates Z: 10 3.369 1.555 -0.021 0.302 0.778 0.111 CB 1.183 18 residues pruned to eliminate duplicates Z: 7 4.470 1.791 0.504 0.397 0.833 0.500 CB 0.907 Z: 8 7.574 1.716 0.282 0.752 1.000 0.857 CB 1.040 8 residues pruned to eliminate duplicates Z: 19 9.400 2.003 0.733 0.410 0.833 0.556 CB 0.842 19 residues pruned to eliminate duplicates Z: 24 20.808 1.967 0.072 0.876 1.000 0.957 CB 1.494 24 residues pruned to eliminate duplicates Z: 8 7.481 1.892 0.250 0.796 1.000 0.571 CB 0.922 8 residues pruned to eliminate duplicates Z: 12 7.590 1.774 0.467 0.516 0.727 0.545 CB 1.190 20 residues pruned to eliminate duplicates Z: 17 9.389 2.003 0.250 0.294 0.812 0.375 CB 1.452 17 residues pruned to eliminate duplicates Z: 11 5.239 1.726 0.177 0.501 0.700 0.400 CB 1.164 Z: 6 5.597 1.603 0.338 0.764 1.000 0.600 C 0.923 Z: 11 4.911 1.876 0.250 0.315 0.700 0.400 CB 1.160 11 residues pruned to eliminate duplicates Z: 9 8.378 1.918 0.313 0.479 1.000 0.375 CB 1.202 11 residues pruned to eliminate duplicates Z: 13 9.721 1.761 0.351 0.593 0.917 0.583 CB 1.177 13 residues pruned to eliminate duplicates Z: 15 10.202 1.894 0.384 0.269 0.929 0.643 CB 1.457 15 residues pruned to eliminate duplicates 6 1.212 1.652 0.467 0.372 0.600 0.400 CB 0.428 ? Z: 28 11.431 1.893 0.206 0.521 0.815 0.556 CB 1.158 43 residues pruned to eliminate duplicates Z: 9 10.704 1.717 0.542 0.856 0.875 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 12 10.193 2.015 0.637 0.853 1.000 0.727 CB 0.689 13 residues pruned to eliminate duplicates Z: 10 8.050 1.796 0.399 0.478 0.889 0.333 CA 1.228 10 residues pruned to eliminate duplicates Z: 7 6.599 1.992 0.571 0.649 0.833 0.667 CB 0.899 7 residues pruned to eliminate duplicates Z: 7 4.965 1.771 0.797 0.431 0.833 0.667 N 0.821 Z: 6 3.972 1.901 0.073 0.327 0.800 0.600 O 1.317 6 residues pruned to eliminate duplicates Z: 18 24.473 1.798 0.579 0.907 1.000 0.882 CB 1.486 17 residues pruned to eliminate duplicates Z: 7 2.526 1.830 0.651 0.251 0.333 0.333 CA 1.365 Z: 21 26.027 2.019 0.314 0.924 1.000 0.850 CB 1.541 30 residues pruned to eliminate duplicates Z: 6 2.814 1.426 0.003 0.711 1.000 0.400 N 0.727 Z: 12 3.940 1.591 0.017 0.403 0.818 0.455 CB 0.993 12 residues pruned to eliminate duplicates Z: 7 3.377 1.651 -0.076 0.472 1.000 0.667 CB 0.930 8 residues pruned to eliminate duplicates Z: 6 3.944 1.722 -0.003 0.611 1.000 0.600 CB 0.925 Z: 9 11.136 1.571 0.581 0.889 1.000 0.750 CB 1.141 12 residues pruned to eliminate duplicates Z: 7 4.865 1.865 0.108 0.485 0.833 0.500 N 1.171 7 residues pruned to eliminate duplicates Z: 7 5.871 1.653 0.333 0.742 0.833 0.500 CB 1.051 7 residues pruned to eliminate duplicates Z: 9 2.426 1.495 0.567 0.228 0.500 0.375 N 1.007 Z: 7 2.237 1.239 0.278 0.542 1.000 0.667 CB 0.553 Z: 10 7.464 1.739 0.243 0.483 0.889 0.222 CB 1.317 9 residues pruned to eliminate duplicates Z: 16 13.859 1.837 0.833 0.585 0.867 0.533 CB 1.130 16 residues pruned to eliminate duplicates Z: 9 3.734 1.756 0.285 0.340 0.625 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 7 2.894 1.423 0.497 0.250 0.833 0.667 CB 0.888 Z: 11 13.422 1.923 0.719 0.730 0.900 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 19 9.428 1.755 0.465 0.503 0.778 0.444 CB 1.108 20 residues pruned to eliminate duplicates Z: 8 8.386 1.873 0.644 0.682 0.857 0.571 CB 1.015 Z: 9 3.830 1.401 0.284 0.466 0.875 0.625 CB 0.891 Z: 10 2.973 1.635 0.311 0.230 0.667 0.556 CB 0.950 Z: 8 4.136 1.585 -0.030 0.597 0.714 0.714 CB 1.296 8 residues pruned to eliminate duplicates Z: 6 6.512 1.630 0.825 0.446 1.000 0.400 CB 1.035 Z: 8 6.983 1.590 0.229 0.835 1.000 1.000 CB 1.012 7 residues pruned to eliminate duplicates 7 1.686 1.430 0.297 0.298 1.000 0.500 CB 0.465 ? Z: 7 3.244 1.586 0.527 0.227 0.667 0.500 CB 1.129 Z: 11 4.424 1.650 -0.120 0.657 0.700 0.500 CB 1.190 Z: 13 5.730 1.903 0.061 0.346 0.833 0.583 CB 1.162 Z: 6 2.386 1.159 0.132 0.719 1.000 1.000 CB 0.667 Z: 9 8.014 1.844 0.693 0.339 0.875 0.375 CB 1.237 Z: 19 24.787 1.992 0.379 0.896 1.000 0.778 CB 1.524 19 residues pruned to eliminate duplicates Z: 9 4.733 1.852 0.381 0.258 1.000 0.750 CB 0.863 Z: 12 14.267 1.913 0.485 0.830 0.909 0.818 CB 1.252 17 residues pruned to eliminate duplicates Z: 10 17.374 1.848 0.899 0.907 1.000 0.889 CB 1.173 10 residues pruned to eliminate duplicates Z: 7 7.210 1.912 0.768 0.893 1.000 0.833 CB 0.625 15 residues pruned to eliminate duplicates Z: 6 2.836 1.900 -0.134 0.458 0.800 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 7 4.786 1.756 -0.055 0.638 0.833 0.500 CB 1.241 Z: 6 5.431 1.950 0.535 0.131 0.800 0.200 CB 1.607 6 residues pruned to eliminate duplicates Z: 6 3.203 1.489 0.381 0.535 0.800 0.600 N 0.841 Z: 15 23.026 2.007 0.423 0.894 1.000 0.857 CB 1.546 15 residues pruned to eliminate duplicates Z: 17 22.432 1.856 0.664 0.865 0.938 0.688 CB 1.419 17 residues pruned to eliminate duplicates Z: 18 14.583 1.700 0.365 0.874 0.941 0.824 CB 1.179 18 residues pruned to eliminate duplicates Z: 18 21.862 1.868 0.465 0.908 1.000 0.706 CB 1.376 18 residues pruned to eliminate duplicates Z: 7 2.954 1.947 0.468 0.098 0.500 0.333 O 1.411 Z: 15 8.750 1.709 0.320 0.478 0.857 0.500 CB 1.238 15 residues pruned to eliminate duplicates Z: 11 11.040 1.960 0.660 0.829 0.900 0.800 CB 0.897 11 residues pruned to eliminate duplicates Z: 7 4.431 1.565 0.565 0.358 0.833 0.167 CB 1.033 Z: 6 2.497 1.215 0.284 0.726 1.000 0.800 CB 0.584 Z: 6 2.846 1.916 -0.048 0.207 0.600 0.000 O 1.645 6 residues pruned to eliminate duplicates Z: 6 2.465 1.726 0.379 0.281 0.800 0.400 CB 0.742 Z: 6 4.684 1.694 -0.045 0.678 1.000 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 7 3.925 1.916 0.586 0.219 0.833 0.667 CB 0.880 7 residues pruned to eliminate duplicates Z: 14 6.258 1.608 0.672 0.521 0.692 0.308 CB 0.914 14 residues pruned to eliminate duplicates 8 1.462 1.452 0.317 0.208 0.571 0.429 CB 0.714 ? Z: 24 18.299 2.150 0.649 0.561 0.957 0.565 CB 1.060 23 residues pruned to eliminate duplicates Z: 7 2.143 1.500 0.028 0.656 0.833 0.333 CB 0.589 Z: 6 3.073 1.521 0.234 0.649 0.800 0.400 CB 0.796 5 residues pruned to eliminate duplicates Z: 12 4.312 1.586 0.452 0.305 0.727 0.455 CB 0.964 12 residues pruned to eliminate duplicates Z: 6 2.052 1.536 0.383 0.247 0.800 0.400 O 0.723 Z: 6 3.012 1.214 0.881 0.668 0.600 0.600 CB 0.842 Z: 11 6.433 1.761 0.068 0.653 1.000 0.800 CB 0.938 11 residues pruned to eliminate duplicates Z: 9 4.357 1.461 0.014 0.804 1.000 0.875 CB 0.797 7 residues pruned to eliminate duplicates Z: 6 7.460 1.862 0.239 0.863 0.800 0.800 CA 1.326 6 residues pruned to eliminate duplicates Z: 8 6.070 1.595 0.313 0.764 0.714 0.571 O 1.214 Z: 13 4.218 1.497 0.252 0.315 0.750 0.583 CB 1.063 Z: 6 2.267 1.735 0.941 0.411 1.000 0.600 CB 0.330 Z: 6 2.561 1.465 0.368 0.777 0.800 0.800 CB 0.559 6 residues pruned to eliminate duplicates Z: 9 7.377 1.784 0.117 0.644 0.875 0.750 CB 1.307 10 residues pruned to eliminate duplicates Z: 7 3.470 1.358 0.546 0.250 1.000 0.667 N 0.900 Z: 6 5.764 1.666 0.532 0.797 0.800 0.800 CB 0.973 6 residues pruned to eliminate duplicates Z: 9 10.212 1.713 0.210 0.854 1.000 1.000 N 1.287 9 residues pruned to eliminate duplicates Z: 10 5.324 1.566 0.052 0.610 0.889 0.556 CB 1.092 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.528 1.667 0.188 0.448 0.667 0.500 N 1.150 7 residues pruned to eliminate duplicates Z: 14 5.577 1.807 0.082 0.345 0.846 0.615 CB 1.106 14 residues pruned to eliminate duplicates Z: 13 5.785 1.792 0.195 0.324 0.750 0.500 CB 1.261 13 residues pruned to eliminate duplicates Z: 13 3.833 1.583 0.260 0.421 0.583 0.250 CB 1.032 13 residues pruned to eliminate duplicates Z: 10 6.048 1.860 0.161 0.505 0.778 0.111 CB 1.194 10 residues pruned to eliminate duplicates Z: 19 5.924 1.842 0.140 0.381 0.722 0.389 CB 1.045 19 residues pruned to eliminate duplicates Z: 11 4.528 1.742 0.300 0.519 0.600 0.200 CB 1.033 11 residues pruned to eliminate duplicates Z: 13 4.832 1.689 0.558 0.396 0.667 0.333 CB 0.887 13 residues pruned to eliminate duplicates Z: 7 4.773 1.746 0.456 0.479 0.833 0.667 CB 0.940 7 residues pruned to eliminate duplicates Z: 13 4.688 1.845 0.308 0.360 0.750 0.417 CB 0.869 13 residues pruned to eliminate duplicates Z: 14 7.011 1.859 0.316 0.430 0.692 0.308 CB 1.234 14 residues pruned to eliminate duplicates Z: 25 8.264 1.808 0.156 0.381 0.792 0.333 CB 1.157 25 residues pruned to eliminate duplicates Z: 17 7.864 1.887 0.240 0.419 0.688 0.188 CB 1.331 17 residues pruned to eliminate duplicates Z: 7 2.989 1.866 0.108 0.186 0.667 0.333 N 1.290 7 residues pruned to eliminate duplicates Z: 14 7.011 1.994 0.261 0.383 0.769 0.538 CB 1.139 14 residues pruned to eliminate duplicates Z: 8 4.461 1.811 0.414 0.315 0.857 0.286 CB 0.943 8 residues pruned to eliminate duplicates Z: 23 7.617 1.817 0.268 0.401 0.773 0.500 CB 1.013 23 residues pruned to eliminate duplicates Z: 25 10.824 1.901 0.226 0.406 0.917 0.583 CB 1.141 25 residues pruned to eliminate duplicates Z: 19 9.967 1.964 0.291 0.478 0.889 0.556 CB 1.066 21 residues pruned to eliminate duplicates Z: 11 9.259 1.811 0.333 0.781 0.900 0.700 CB 1.052 11 residues pruned to eliminate duplicates Z: 9 9.780 1.990 0.025 0.793 0.875 0.875 N 1.498 9 residues pruned to eliminate duplicates Z: 10 8.573 1.811 0.278 0.623 1.000 0.667 CB 1.099 10 residues pruned to eliminate duplicates Z: 9 13.523 2.114 0.080 0.913 1.000 1.000 N 1.483 9 residues pruned to eliminate duplicates Z: 21 24.430 2.071 0.304 0.887 0.950 0.900 CB 1.535 21 residues pruned to eliminate duplicates Z: 18 18.518 2.006 0.389 0.731 0.941 0.882 CB 1.391 17 residues pruned to eliminate duplicates Z: 23 24.252 2.073 0.289 0.879 1.000 0.909 CB 1.403 23 residues pruned to eliminate duplicates Z: 15 14.655 2.099 0.510 0.712 0.857 0.857 CB 1.190 15 residues pruned to eliminate duplicates Z: 22 16.481 1.953 0.200 0.720 0.905 0.762 CB 1.390 22 residues pruned to eliminate duplicates Z: 14 16.819 2.030 0.296 0.679 0.923 0.615 CB 1.630 14 residues pruned to eliminate duplicates Z: 18 20.894 1.941 0.690 0.675 0.941 0.824 CB 1.397 18 residues pruned to eliminate duplicates Z: 30 16.217 1.941 0.229 0.542 0.897 0.690 CB 1.351 30 residues pruned to eliminate duplicates Z: 17 18.450 2.078 0.328 0.791 0.875 0.750 CB 1.481 17 residues pruned to eliminate duplicates Z: 15 16.824 2.042 0.466 0.796 0.857 0.786 CB 1.352 15 residues pruned to eliminate duplicates Z: 14 20.853 2.145 0.507 0.829 1.000 0.923 CB 1.346 14 residues pruned to eliminate duplicates Z: 22 31.042 2.119 0.566 0.873 1.000 0.857 CB 1.487 22 residues pruned to eliminate duplicates Z: 24 25.936 2.034 0.531 0.828 1.000 0.696 CB 1.309 24 residues pruned to eliminate duplicates Z: 15 25.184 2.160 0.436 0.889 1.000 0.857 CB 1.563 15 residues pruned to eliminate duplicates Z: 23 25.622 2.043 0.328 0.892 1.000 0.909 CB 1.446 22 residues pruned to eliminate duplicates Z: 21 25.930 2.031 0.513 0.863 1.000 0.700 CB 1.384 21 residues pruned to eliminate duplicates Z: 24 24.712 2.044 0.379 0.805 0.957 0.783 CB 1.465 24 residues pruned to eliminate duplicates Z: 9 7.808 1.929 0.498 0.396 0.750 0.375 CB 1.421 8 residues pruned to eliminate duplicates Z: 6 3.793 1.827 0.486 0.300 0.800 0.200 CB 0.977 6 residues pruned to eliminate duplicates Z: 7 5.160 2.018 0.724 0.333 0.667 0.167 CB 1.090 7 residues pruned to eliminate duplicates Z: 8 5.652 1.982 0.588 0.288 0.857 0.429 CB 1.005 8 residues pruned to eliminate duplicates Z: 8 5.533 2.031 0.255 0.294 0.857 0.429 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 6.525 1.988 0.573 0.266 0.833 0.500 CB 1.335 7 residues pruned to eliminate duplicates Z: 10 4.608 1.751 0.233 0.301 0.778 0.333 CB 1.142 10 residues pruned to eliminate duplicates Z: 14 14.084 1.915 0.308 0.764 0.923 0.769 CB 1.336 14 residues pruned to eliminate duplicates Z: 17 13.717 1.860 0.309 0.694 0.938 0.562 CB 1.259 17 residues pruned to eliminate duplicates Z: 14 17.260 1.873 0.340 0.873 1.000 0.769 CB 1.389 14 residues pruned to eliminate duplicates Z: 16 16.503 1.817 0.581 0.581 1.000 0.667 CB 1.373 16 residues pruned to eliminate duplicates Z: 14 13.292 1.901 0.373 0.669 1.000 0.692 CB 1.208 14 residues pruned to eliminate duplicates Z: 13 14.167 1.849 0.591 0.713 0.917 0.667 CB 1.250 13 residues pruned to eliminate duplicates Z: 13 16.411 1.895 0.477 0.793 1.000 0.583 CB 1.309 13 residues pruned to eliminate duplicates Z: 14 17.123 1.889 0.377 0.824 1.000 0.615 CB 1.379 14 residues pruned to eliminate duplicates Z: 19 21.933 1.862 0.606 0.878 1.000 0.722 CB 1.255 19 residues pruned to eliminate duplicates Z: 16 16.118 1.859 0.597 0.730 0.867 0.333 CB 1.315 16 residues pruned to eliminate duplicates Z: 15 15.633 1.904 0.527 0.721 0.857 0.500 CB 1.374 15 residues pruned to eliminate duplicates Z: 16 19.848 1.888 0.786 0.738 0.933 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 19 18.768 1.863 0.546 0.815 0.889 0.722 CB 1.314 19 residues pruned to eliminate duplicates Z: 17 25.795 1.844 0.869 0.838 1.000 0.562 CB 1.399 17 residues pruned to eliminate duplicates Z: 16 20.116 1.870 0.565 0.844 0.933 0.667 CB 1.415 16 residues pruned to eliminate duplicates Z: 20 20.066 1.811 0.537 0.836 0.947 0.789 CB 1.306 20 residues pruned to eliminate duplicates Z: 10 4.009 1.923 0.272 0.235 0.667 0.222 CB 1.114 14 residues pruned to eliminate duplicates Z: 8 6.624 1.850 0.469 0.394 0.714 0.571 CB 1.442 8 residues pruned to eliminate duplicates Z: 10 4.570 1.919 0.153 0.242 0.667 0.556 CB 1.392 10 residues pruned to eliminate duplicates Z: 9 3.958 1.929 0.453 0.253 0.625 0.125 N 1.061 9 residues pruned to eliminate duplicates Z: 9 5.757 1.807 0.646 0.292 0.625 0.375 CB 1.382 8 residues pruned to eliminate duplicates Z: 9 10.109 1.863 0.129 0.668 1.000 0.375 CB 1.456 9 residues pruned to eliminate duplicates Z: 10 8.186 1.735 0.198 0.483 1.000 0.222 CB 1.335 10 residues pruned to eliminate duplicates Z: 10 7.332 1.718 0.329 0.587 0.889 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 6 4.338 1.361 0.658 0.329 1.000 0.400 CA 1.037 6 residues pruned to eliminate duplicates Z: 9 10.641 1.844 0.138 0.750 1.000 0.625 CB 1.434 9 residues pruned to eliminate duplicates Z: 8 3.108 1.655 0.300 0.434 0.714 0.000 CB 0.818 Z: 6 3.831 1.738 0.046 0.596 0.800 0.400 CB 1.075 6 residues pruned to eliminate duplicates Z: 19 15.123 1.878 0.339 0.595 0.944 0.500 CB 1.371 19 residues pruned to eliminate duplicates Z: 7 4.469 1.527 -0.007 0.525 1.000 0.667 CB 1.174 5 residues pruned to eliminate duplicates Z: 6 3.807 1.853 -0.019 0.419 0.800 0.400 CB 1.274 6 residues pruned to eliminate duplicates Z: 17 17.024 1.912 0.380 0.683 1.000 0.625 CB 1.364 17 residues pruned to eliminate duplicates Z: 7 3.796 1.364 0.489 0.444 1.000 0.500 N 0.808 7 residues pruned to eliminate duplicates Z: 19 13.802 1.870 0.246 0.558 0.944 0.500 CB 1.397 19 residues pruned to eliminate duplicates Z: 19 15.556 1.876 0.484 0.554 0.944 0.500 CB 1.324 19 residues pruned to eliminate duplicates Z: 7 3.195 1.446 0.184 0.431 0.833 0.667 O 0.982 7 residues pruned to eliminate duplicates Z: 8 4.793 1.861 0.029 0.383 0.857 0.286 CB 1.249 10 residues pruned to eliminate duplicates Z: 14 11.466 1.666 0.265 0.783 0.923 0.615 CB 1.274 8 residues pruned to eliminate duplicates Z: 14 11.647 1.701 0.097 0.847 1.000 0.769 CB 1.285 14 residues pruned to eliminate duplicates Z: 10 5.230 1.625 0.507 0.526 0.667 0.222 CB 1.041 10 residues pruned to eliminate duplicates Z: 11 9.816 1.857 0.169 0.732 0.900 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 13 11.906 1.826 0.337 0.703 0.917 0.583 CB 1.277 13 residues pruned to eliminate duplicates Z: 12 9.990 1.824 0.216 0.777 0.909 0.818 CB 1.169 12 residues pruned to eliminate duplicates Z: 8 10.695 1.930 0.440 0.709 0.857 0.286 CB 1.404 8 residues pruned to eliminate duplicates Z: 8 4.976 1.797 0.137 0.508 0.857 0.571 CB 1.065 8 residues pruned to eliminate duplicates Z: 8 6.385 1.969 0.151 0.538 1.000 0.429 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 5.427 1.887 0.494 0.398 0.875 0.375 CB 0.866 9 residues pruned to eliminate duplicates Z: 8 10.864 1.856 0.263 0.744 1.000 0.714 N 1.409 7 residues pruned to eliminate duplicates Z: 10 8.780 1.696 0.485 0.791 0.778 0.667 N 1.157 10 residues pruned to eliminate duplicates Z: 6 6.214 1.627 0.609 0.603 1.000 0.800 N 0.962 Z: 6 4.293 1.703 0.531 0.385 0.600 0.400 N 1.387 Z: 7 3.361 1.479 0.361 0.605 0.667 0.167 CB 0.925 4 residues pruned to eliminate duplicates Z: 10 6.277 1.615 0.164 0.611 1.000 0.333 CB 1.002 7 residues pruned to eliminate duplicates Z: 10 7.959 1.742 0.371 0.628 0.889 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 12 7.398 1.820 0.421 0.364 0.818 0.273 CB 1.220 12 residues pruned to eliminate duplicates Z: 15 9.259 1.965 0.318 0.400 0.786 0.357 CB 1.351 30 residues pruned to eliminate duplicates Z: 7 5.171 1.893 -0.095 0.812 1.000 0.833 CB 0.939 7 residues pruned to eliminate duplicates Z: 14 6.828 1.741 0.381 0.474 0.769 0.462 CB 1.052 14 residues pruned to eliminate duplicates Z: 12 6.921 1.904 0.279 0.513 0.727 0.455 CB 1.164 12 residues pruned to eliminate duplicates Z: 18 9.174 1.802 0.390 0.459 0.706 0.471 CB 1.312 18 residues pruned to eliminate duplicates Z: 10 9.958 1.658 0.526 0.747 1.000 0.444 CB 1.052 7 residues pruned to eliminate duplicates Z: 9 11.968 1.679 0.712 0.880 0.875 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 8 7.750 1.667 0.267 0.781 0.857 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 8.624 1.707 0.250 0.843 0.875 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 10 8.692 1.542 0.418 0.771 0.889 0.889 N 1.172 9 residues pruned to eliminate duplicates Z: 9 12.756 1.699 0.579 0.896 0.875 0.625 N 1.376 9 residues pruned to eliminate duplicates Z: 12 13.669 1.931 0.405 0.866 1.000 0.636 CB 1.113 12 residues pruned to eliminate duplicates Z: 15 12.125 1.891 0.645 0.659 0.929 0.571 CB 0.968 15 residues pruned to eliminate duplicates Z: 13 12.439 1.831 0.753 0.717 1.000 0.500 CB 0.919 12 residues pruned to eliminate duplicates Z: 10 14.372 1.937 0.565 0.816 1.000 0.556 CB 1.201 10 residues pruned to eliminate duplicates Z: 14 10.045 1.791 0.593 0.650 0.846 0.692 CB 1.004 14 residues pruned to eliminate duplicates Z: 15 12.477 1.861 0.575 0.652 0.929 0.571 CB 1.064 16 residues pruned to eliminate duplicates Z: 9 9.143 1.961 0.458 0.798 0.750 0.625 CB 1.162 9 residues pruned to eliminate duplicates Z: 15 13.129 1.862 0.767 0.591 0.857 0.571 CB 1.140 15 residues pruned to eliminate duplicates Z: 16 12.689 1.914 0.638 0.648 0.867 0.533 CB 1.051 16 residues pruned to eliminate duplicates Z: 12 14.245 1.964 0.516 0.788 0.909 0.636 CB 1.232 12 residues pruned to eliminate duplicates Z: 15 8.643 1.881 0.486 0.642 0.786 0.500 CB 0.921 15 residues pruned to eliminate duplicates Z: 19 8.950 1.811 0.533 0.514 0.889 0.556 CB 0.843 16 residues pruned to eliminate duplicates Z: 21 29.163 2.127 0.482 0.858 1.000 0.700 CB 1.523 21 residues pruned to eliminate duplicates Z: 19 24.195 2.040 0.491 0.727 0.889 0.556 CB 1.719 19 residues pruned to eliminate duplicates Z: 15 24.108 2.062 0.788 0.744 0.857 0.429 N 1.639 15 residues pruned to eliminate duplicates Z: 12 9.849 1.860 0.820 0.608 0.727 0.273 CB 1.089 12 residues pruned to eliminate duplicates Z: 16 25.563 2.032 0.794 0.790 0.933 0.667 CB 1.504 16 residues pruned to eliminate duplicates Z: 25 24.146 2.098 0.454 0.728 0.875 0.542 CB 1.503 25 residues pruned to eliminate duplicates Z: 21 26.468 2.122 0.503 0.799 0.950 0.500 CB 1.504 21 residues pruned to eliminate duplicates Z: 17 24.825 2.016 0.957 0.766 0.875 0.500 CB 1.421 17 residues pruned to eliminate duplicates Z: 22 28.517 2.147 0.638 0.807 0.857 0.619 CB 1.579 22 residues pruned to eliminate duplicates Z: 19 15.234 1.923 0.956 0.655 0.722 0.389 CB 1.145 19 residues pruned to eliminate duplicates Z: 23 33.076 2.122 0.974 0.814 0.909 0.545 CB 1.409 23 residues pruned to eliminate duplicates Z: 28 22.952 2.021 0.798 0.606 0.704 0.222 CB 1.563 28 residues pruned to eliminate duplicates Z: 30 22.384 2.019 0.685 0.648 0.828 0.586 CB 1.286 30 residues pruned to eliminate duplicates Z: 28 20.931 2.009 0.747 0.542 0.815 0.519 CB 1.351 35 residues pruned to eliminate duplicates Z: 14 25.289 2.156 1.076 0.843 0.923 0.538 CB 1.264 14 residues pruned to eliminate duplicates Z: 23 33.533 2.107 0.973 0.788 0.909 0.409 CB 1.468 23 residues pruned to eliminate duplicates Z: 17 23.408 2.146 0.815 0.691 0.875 0.500 CB 1.442 17 residues pruned to eliminate duplicates Z: 22 18.785 2.084 0.535 0.629 0.810 0.429 CB 1.402 22 residues pruned to eliminate duplicates Z: 13 12.552 2.014 0.622 0.598 0.667 0.417 CB 1.515 13 residues pruned to eliminate duplicates Z: 25 25.342 2.079 0.720 0.669 0.833 0.500 N 1.485 25 residues pruned to eliminate duplicates Z: 30 30.000 2.125 0.688 0.662 0.897 0.483 CB 1.490 30 residues pruned to eliminate duplicates Z: 37 30.534 2.125 0.705 0.656 0.833 0.528 CB 1.458 37 residues pruned to eliminate duplicates Z: 13 7.826 1.634 0.389 0.843 0.833 0.750 CB 0.890 13 residues pruned to eliminate duplicates Z: 17 14.762 2.124 0.319 0.604 0.938 0.500 CB 1.273 15 residues pruned to eliminate duplicates Z: 13 10.814 1.794 0.300 0.801 0.917 0.667 CB 1.122 13 residues pruned to eliminate duplicates Z: 10 10.532 1.866 0.515 0.597 0.889 0.667 CB 1.273 10 residues pruned to eliminate duplicates Z: 20 16.375 2.065 0.400 0.648 0.895 0.579 CB 1.265 20 residues pruned to eliminate duplicates Z: 6 5.118 1.720 0.202 0.562 1.000 0.600 CA 1.043 6 residues pruned to eliminate duplicates Z: 19 13.696 1.964 0.355 0.616 0.833 0.500 CB 1.305 19 residues pruned to eliminate duplicates Z: 17 17.881 2.070 0.435 0.640 1.000 0.500 CB 1.320 17 residues pruned to eliminate duplicates Z: 17 12.661 2.096 0.358 0.576 0.750 0.500 CB 1.378 17 residues pruned to eliminate duplicates Z: 20 17.280 2.064 0.441 0.668 0.895 0.579 CB 1.275 20 residues pruned to eliminate duplicates Z: 7 10.205 1.963 0.345 0.603 0.833 0.667 N 1.716 19 residues pruned to eliminate duplicates Z: 8 3.612 1.488 0.813 0.348 0.714 0.429 O 0.835 8 residues pruned to eliminate duplicates Z: 16 9.255 2.038 0.305 0.340 0.800 0.600 CB 1.336 11 residues pruned to eliminate duplicates Z: 7 13.602 2.132 0.656 0.477 1.000 0.500 O 1.609 12 residues pruned to eliminate duplicates Z: 7 13.824 2.179 0.754 0.498 0.833 0.333 O 1.775 7 residues pruned to eliminate duplicates Z: 13 13.265 2.088 0.396 0.473 0.917 0.500 CB 1.472 13 residues pruned to eliminate duplicates Z: 10 12.528 1.642 0.622 0.744 1.000 0.556 N 1.260 24 residues pruned to eliminate duplicates Z: 6 4.142 1.537 0.786 0.414 0.800 0.400 O 0.923 6 residues pruned to eliminate duplicates Z: 13 6.757 1.822 0.338 0.398 0.750 0.583 CB 1.188 13 residues pruned to eliminate duplicates Z: 12 9.370 1.902 0.386 0.492 0.727 0.364 CB 1.486 8 residues pruned to eliminate duplicates Z: 11 9.254 1.983 0.170 0.403 0.900 0.500 CA 1.553 11 residues pruned to eliminate duplicates Z: 12 7.520 1.884 0.104 0.414 0.818 0.364 CB 1.458 12 residues pruned to eliminate duplicates Z: 7 6.001 1.880 0.212 0.413 0.833 0.333 CA 1.413 7 residues pruned to eliminate duplicates Z: 8 4.125 2.012 0.152 0.366 0.571 0.143 CA 1.359 8 residues pruned to eliminate duplicates Z: 15 7.974 1.837 0.363 0.283 0.786 0.214 CB 1.384 15 residues pruned to eliminate duplicates Z: 8 5.275 1.997 0.352 0.404 0.571 0.286 N 1.431 8 residues pruned to eliminate duplicates Z: 9 4.127 1.860 0.217 0.393 0.625 0.250 N 1.155 8 residues pruned to eliminate duplicates Z: 10 20.484 2.110 0.581 0.833 1.000 0.333 CB 1.536 12 residues pruned to eliminate duplicates Z: 11 15.459 1.988 0.508 0.723 0.900 0.600 CB 1.481 11 residues pruned to eliminate duplicates Z: 10 18.987 2.121 0.602 0.764 1.000 0.222 CB 1.474 10 residues pruned to eliminate duplicates Z: 12 14.932 1.971 0.509 0.734 1.000 0.545 CB 1.227 12 residues pruned to eliminate duplicates Z: 11 15.343 2.072 0.495 0.734 1.000 0.300 CB 1.269 11 residues pruned to eliminate duplicates Z: 7 2.793 1.781 0.153 0.588 0.667 0.500 CB 0.766 6 residues pruned to eliminate duplicates Z: 7 10.602 1.953 0.453 0.737 1.000 0.833 CB 1.233 7 residues pruned to eliminate duplicates Z: 12 14.497 1.937 0.692 0.688 0.909 0.545 CB 1.235 11 residues pruned to eliminate duplicates Z: 12 10.125 1.912 0.600 0.640 0.727 0.182 CB 1.204 12 residues pruned to eliminate duplicates Z: 13 5.350 1.861 0.224 0.404 0.750 0.250 CB 1.000 11 residues pruned to eliminate duplicates Z: 10 7.761 1.714 0.274 0.579 0.889 0.444 CB 1.235 4 residues pruned to eliminate duplicates Z: 8 8.766 1.878 0.377 0.788 0.857 0.857 CB 1.160 17 residues pruned to eliminate duplicates Z: 9 15.018 1.819 0.521 0.838 1.000 0.625 N 1.435 9 residues pruned to eliminate duplicates Z: 10 11.181 1.690 0.357 0.831 1.000 0.889 N 1.221 10 residues pruned to eliminate duplicates Z: 9 7.219 1.756 0.817 0.541 0.875 0.375 CB 0.878 9 residues pruned to eliminate duplicates Z: 11 11.641 1.729 0.634 0.608 1.000 0.400 N 1.176 11 residues pruned to eliminate duplicates Z: 18 11.810 1.860 0.645 0.460 0.765 0.412 CB 1.275 16 residues pruned to eliminate duplicates Z: 9 13.571 1.801 0.859 0.825 1.000 0.625 N 1.082 9 residues pruned to eliminate duplicates Z: 24 11.799 1.814 0.483 0.406 0.783 0.304 CB 1.290 24 residues pruned to eliminate duplicates Z: 20 7.344 1.693 0.484 0.378 0.684 0.316 CB 1.116 20 residues pruned to eliminate duplicates Z: 9 7.437 2.062 0.312 0.379 0.750 0.375 CB 1.474 9 residues pruned to eliminate duplicates Z: 19 10.020 1.866 0.514 0.437 0.722 0.444 CB 1.235 19 residues pruned to eliminate duplicates Z: 8 7.011 1.957 0.535 0.265 0.714 0.286 CB 1.615 8 residues pruned to eliminate duplicates Z: 11 8.526 1.913 0.482 0.290 0.900 0.400 CB 1.338 11 residues pruned to eliminate duplicates Z: 10 7.705 1.849 0.287 0.479 0.778 0.444 CA 1.418 10 residues pruned to eliminate duplicates Z: 13 16.596 1.975 0.432 0.706 0.917 0.667 CB 1.532 13 residues pruned to eliminate duplicates Z: 12 15.652 1.919 0.498 0.727 1.000 0.727 CB 1.338 12 residues pruned to eliminate duplicates Z: 14 16.799 1.849 0.460 0.753 0.923 0.692 CB 1.492 14 residues pruned to eliminate duplicates Z: 13 17.154 1.923 0.646 0.697 0.833 0.667 CA 1.568 13 residues pruned to eliminate duplicates Z: 12 26.220 2.026 0.782 0.866 1.000 0.909 CA 1.603 12 residues pruned to eliminate duplicates Z: 12 19.144 1.990 0.540 0.807 0.909 0.818 CB 1.586 12 residues pruned to eliminate duplicates Z: 6 10.593 1.812 0.906 0.694 1.000 0.600 CA 1.149 6 residues pruned to eliminate duplicates Z: 12 6.848 1.633 0.429 0.476 0.727 0.455 CB 1.246 7 residues pruned to eliminate duplicates Z: 8 5.185 1.652 0.259 0.614 0.857 0.714 CB 0.987 8 residues pruned to eliminate duplicates Z: 13 6.846 1.658 0.349 0.415 0.833 0.417 CB 1.159 15 residues pruned to eliminate duplicates Z: 6 4.936 1.511 0.520 0.593 1.000 0.200 CB 0.879 6 residues pruned to eliminate duplicates Z: 7 6.661 1.814 0.457 0.462 0.833 0.333 CB 1.283 6 residues pruned to eliminate duplicates Z: 7 4.138 1.525 0.306 0.357 1.000 0.167 N 0.990 7 residues pruned to eliminate duplicates Z: 9 6.536 1.756 0.352 0.487 0.875 0.625 CB 1.126 9 residues pruned to eliminate duplicates Z: 8 2.089 1.476 0.357 0.342 0.571 0.571 O 0.820 6 residues pruned to eliminate duplicates Z: 6 4.741 1.534 0.884 0.315 1.000 0.200 N 0.899 6 residues pruned to eliminate duplicates Z: 19 12.915 2.027 0.379 0.340 0.889 0.611 CB 1.458 21 residues pruned to eliminate duplicates Z: 6 6.185 1.836 0.188 0.375 1.000 0.800 N 1.449 6 residues pruned to eliminate duplicates Z: 14 11.600 2.079 0.477 0.267 0.846 0.462 N 1.614 14 residues pruned to eliminate duplicates Z: 6 3.283 1.623 0.392 0.596 0.600 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 19 12.666 2.033 0.357 0.324 0.889 0.611 N 1.477 19 residues pruned to eliminate duplicates Z: 10 16.642 2.296 0.857 0.861 1.000 0.778 CB 0.956 10 residues pruned to eliminate duplicates Z: 13 9.530 2.090 0.712 0.567 0.750 0.500 CB 0.961 13 residues pruned to eliminate duplicates Z: 10 16.329 2.249 0.817 0.784 0.889 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 10 21.017 2.326 0.928 0.893 1.000 0.778 CB 1.121 10 residues pruned to eliminate duplicates Z: 10 17.688 2.271 1.011 0.857 0.889 0.889 CB 1.070 10 residues pruned to eliminate duplicates Z: 21 15.238 2.034 0.658 0.492 0.900 0.400 CB 1.131 21 residues pruned to eliminate duplicates Z: 14 7.953 1.970 0.744 0.351 0.846 0.231 CB 0.892 14 residues pruned to eliminate duplicates Z: 17 12.095 2.069 0.809 0.408 0.938 0.375 CB 0.949 17 residues pruned to eliminate duplicates Z: 23 14.640 2.074 0.712 0.406 0.864 0.364 CB 1.123 23 residues pruned to eliminate duplicates Z: 13 17.963 2.243 0.734 0.643 1.000 0.750 CB 1.167 13 residues pruned to eliminate duplicates Z: 23 13.190 2.093 0.779 0.351 0.909 0.409 CB 0.976 23 residues pruned to eliminate duplicates Z: 22 17.713 2.155 0.823 0.398 0.952 0.429 CB 1.149 22 residues pruned to eliminate duplicates Z: 7 7.558 1.634 1.269 0.533 0.833 0.667 CB 0.966 7 residues pruned to eliminate duplicates Z: 21 12.421 2.102 0.610 0.406 0.900 0.250 CB 1.006 21 residues pruned to eliminate duplicates Z: 22 12.630 2.177 0.611 0.285 0.952 0.381 CB 1.051 22 residues pruned to eliminate duplicates Z: 25 16.041 2.153 0.709 0.476 0.958 0.583 CB 0.951 25 residues pruned to eliminate duplicates Z: 9 11.805 2.205 0.544 0.436 1.000 0.375 CB 1.310 9 residues pruned to eliminate duplicates Z: 14 7.195 2.089 0.231 0.261 0.923 0.231 CB 1.104 14 residues pruned to eliminate duplicates Z: 11 3.697 1.795 -0.056 0.355 0.600 0.500 CB 1.346 11 residues pruned to eliminate duplicates Z: 7 4.098 1.674 0.236 0.255 0.833 0.500 N 1.286 Z: 6 3.146 1.848 0.352 0.456 0.400 0.200 N 1.473 3 residues pruned to eliminate duplicates 394 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 10 D: 9 E: 29 F: 24 G: 10 H: 19 I: 9 J: 8 K: 19 L: 10 M: 16 N: 20 O: 10 P: 16 Q: 40 R: 11 S: 15 T: 34 U: 16 V: 20 W: 24 X: 11 CC for partial structure against native data = 19.32 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.578, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.663, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.726, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.726, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.722, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.720, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.713, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.769 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 657 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 27.215 2.109 0.416 0.853 0.947 0.737 CB 1.631 B: 15 15.193 2.113 0.734 0.557 0.786 0.429 CB 1.335 C: 8 6.850 1.901 0.412 0.809 0.714 0.714 CB 1.032 D: 10 5.916 1.923 0.440 0.332 0.778 0.667 CB 1.100 E: 12 8.969 1.986 0.210 0.319 1.000 0.727 CB 1.375 10 residues pruned to eliminate duplicates F: 18 13.567 2.082 0.330 0.648 0.882 0.647 CB 1.174 17 residues pruned to eliminate duplicates G: 14 13.077 2.023 0.417 0.384 0.923 0.615 CB 1.551 13 residues pruned to eliminate duplicates H: 11 7.880 1.886 0.629 0.481 0.700 0.400 CB 1.182 11 residues pruned to eliminate duplicates I: 12 21.743 2.186 0.344 0.922 1.000 0.818 CB 1.569 J: 9 10.185 1.437 1.012 0.721 0.875 0.625 CA 1.166 K: 23 26.567 2.011 0.591 0.854 0.909 0.682 CB 1.438 12 residues pruned to eliminate duplicates L: 18 19.568 2.059 0.295 0.858 0.941 0.882 CB 1.393 14 residues pruned to eliminate duplicates M: 12 13.937 1.958 0.300 0.823 1.000 0.545 CB 1.248 N: 14 19.366 2.066 0.595 0.812 0.846 0.692 CB 1.469 14 residues pruned to eliminate duplicates O: 23 21.392 1.980 0.433 0.797 0.909 0.500 CB 1.364 23 residues pruned to eliminate duplicates P: 7 6.743 1.993 0.280 0.844 1.000 1.000 CB 0.803 Q: 10 10.896 2.158 0.513 0.398 0.778 0.556 CB 1.592 R: 14 20.970 2.132 0.698 0.844 0.846 0.462 CB 1.413 14 residues pruned to eliminate duplicates S: 14 24.739 2.074 0.989 0.875 1.000 0.692 CB 1.209 14 residues pruned to eliminate duplicates T: 12 13.253 1.901 0.544 0.827 1.000 0.636 CB 1.026 U: 23 28.352 2.127 0.407 0.860 1.000 0.773 CB 1.486 23 residues pruned to eliminate duplicates V: 20 23.155 2.125 0.328 0.835 1.000 0.842 CB 1.410 20 residues pruned to eliminate duplicates W: 10 12.587 1.875 0.477 0.897 0.889 0.778 CB 1.221 10 residues pruned to eliminate duplicates X: 23 24.296 1.934 0.376 0.858 0.955 0.818 CB 1.502 23 residues pruned to eliminate duplicates Y: 11 10.494 1.575 0.706 0.726 0.900 0.600 CB 1.119 9 residues pruned to eliminate duplicates Z: 23 12.172 1.803 0.477 0.278 0.864 0.500 CB 1.451 14 residues pruned to eliminate duplicates Z: 20 18.643 2.076 0.139 0.808 0.947 0.789 CB 1.460 20 residues pruned to eliminate duplicates Z: 10 7.177 1.705 0.736 0.548 0.667 0.444 CB 1.157 8 residues pruned to eliminate duplicates Z: 16 17.140 1.995 0.409 0.622 1.000 0.667 CB 1.403 14 residues pruned to eliminate duplicates Z: 9 9.728 1.656 0.465 0.835 0.875 0.750 N 1.214 Z: 7 8.439 1.793 0.059 0.723 1.000 0.500 CB 1.483 Z: 17 9.881 1.937 0.370 0.529 0.688 0.312 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 7.737 1.731 0.385 0.760 0.857 0.571 N 1.128 8 residues pruned to eliminate duplicates Z: 20 26.455 2.066 0.562 0.812 1.000 0.789 CB 1.434 21 residues pruned to eliminate duplicates Z: 11 15.230 2.018 0.214 0.783 1.000 0.900 CB 1.532 9 residues pruned to eliminate duplicates Z: 10 4.986 1.675 0.153 0.409 0.667 0.667 N 1.420 Z: 13 16.355 1.897 0.601 0.791 0.917 0.667 CA 1.314 13 residues pruned to eliminate duplicates Z: 6 13.126 1.710 1.404 0.675 1.000 0.200 N 1.215 Z: 9 6.263 1.853 0.298 0.314 0.750 0.250 CB 1.508 Z: 9 6.007 1.744 0.152 0.601 1.000 0.375 CB 0.960 Z: 6 9.167 1.768 0.304 0.841 1.000 0.800 N 1.326 Z: 6 8.236 1.784 0.511 0.861 1.000 0.600 CB 1.004 Z: 19 28.262 2.034 0.753 0.878 1.000 0.944 CB 1.356 19 residues pruned to eliminate duplicates Z: 11 11.096 2.035 0.435 0.833 0.800 0.700 CB 1.127 11 residues pruned to eliminate duplicates Z: 14 7.116 1.957 0.007 0.282 0.846 0.462 CB 1.512 14 residues pruned to eliminate duplicates Z: 11 7.471 1.633 0.554 0.648 0.900 0.600 CB 0.901 8 residues pruned to eliminate duplicates Z: 12 8.016 2.004 0.055 0.469 0.909 0.545 CB 1.299 9 residues pruned to eliminate duplicates Z: 12 17.041 1.844 0.539 0.838 1.000 0.727 CB 1.353 9 residues pruned to eliminate duplicates Z: 12 15.550 1.922 0.540 0.818 0.909 0.909 CB 1.321 12 residues pruned to eliminate duplicates Z: 12 10.771 1.920 0.377 0.883 1.000 0.818 CB 0.889 12 residues pruned to eliminate duplicates Z: 11 9.387 2.090 0.076 0.347 1.000 0.700 CB 1.557 11 residues pruned to eliminate duplicates Z: 12 12.094 2.017 0.279 0.740 0.818 0.636 CB 1.393 12 residues pruned to eliminate duplicates Z: 12 3.435 1.706 0.283 0.287 0.545 0.273 CB 1.103 12 residues pruned to eliminate duplicates Z: 6 3.301 1.396 0.690 0.627 0.600 0.600 N 0.926 Z: 9 8.056 1.902 0.554 0.454 0.750 0.500 N 1.347 Z: 9 7.720 1.820 0.220 0.735 0.875 0.500 CB 1.137 9 residues pruned to eliminate duplicates 7 1.846 1.454 0.608 0.246 0.500 0.333 N 0.864 ? Z: 7 13.157 2.096 0.608 0.661 1.000 0.833 CB 1.373 Z: 24 26.775 2.035 0.611 0.847 1.000 0.826 CB 1.264 24 residues pruned to eliminate duplicates Z: 11 14.283 1.925 0.390 0.782 1.000 0.800 CB 1.316 11 residues pruned to eliminate duplicates Z: 11 10.006 1.901 0.430 0.792 0.800 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 23 26.282 1.950 0.766 0.800 0.909 0.455 CB 1.377 23 residues pruned to eliminate duplicates Z: 6 3.142 1.775 0.384 0.368 0.600 0.400 CB 1.099 Z: 8 12.736 1.874 0.397 0.840 1.000 0.714 CB 1.372 Z: 11 15.523 2.160 0.432 0.426 1.000 0.800 CB 1.714 12 residues pruned to eliminate duplicates Z: 9 7.494 1.999 0.132 0.875 1.000 0.875 CB 0.852 Z: 7 4.272 1.704 0.039 0.681 0.833 0.667 CB 1.000 Z: 20 25.584 2.135 0.418 0.853 1.000 0.842 CB 1.433 20 residues pruned to eliminate duplicates Z: 7 3.673 1.569 0.075 0.497 1.000 0.333 CB 0.892 7 residues pruned to eliminate duplicates Z: 8 5.313 1.789 0.715 0.719 0.714 0.714 CB 0.752 Z: 6 2.173 1.795 -0.368 0.521 0.800 0.400 CB 1.049 Z: 23 26.344 1.984 0.551 0.869 0.955 0.682 CB 1.397 22 residues pruned to eliminate duplicates Z: 9 5.029 1.515 0.445 0.677 0.750 0.500 CB 0.920 Z: 15 9.961 1.927 0.295 0.361 0.929 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 14 12.485 2.016 0.270 0.361 0.923 0.692 N 1.701 14 residues pruned to eliminate duplicates Z: 12 6.643 2.025 0.340 0.436 1.000 0.455 CB 0.789 Z: 6 3.834 1.543 0.977 0.461 0.800 0.400 CB 0.731 Z: 17 11.597 1.784 0.144 0.730 1.000 0.688 CB 1.154 Z: 6 5.535 1.647 0.531 0.627 1.000 0.600 N 0.871 Z: 22 10.218 1.798 0.363 0.401 0.857 0.476 CB 1.177 16 residues pruned to eliminate duplicates Z: 9 7.238 1.668 0.037 0.689 1.000 0.625 CB 1.243 Z: 8 9.984 1.679 0.674 0.787 1.000 0.857 CB 1.043 Z: 9 18.621 1.943 0.486 0.914 1.000 0.875 CA 1.612 9 residues pruned to eliminate duplicates Z: 21 12.298 1.975 0.480 0.474 0.850 0.600 CB 1.136 26 residues pruned to eliminate duplicates Z: 11 2.866 1.651 0.035 0.378 0.700 0.400 CB 0.862 11 residues pruned to eliminate duplicates Z: 10 12.968 1.875 0.668 0.767 1.000 0.667 CB 1.091 10 residues pruned to eliminate duplicates Z: 6 4.772 1.975 0.357 0.345 0.800 0.600 CB 1.178 6 residues pruned to eliminate duplicates Z: 6 4.701 1.936 0.319 0.284 0.800 0.400 N 1.313 Z: 12 6.219 1.946 0.122 0.355 0.727 0.545 N 1.381 9 residues pruned to eliminate duplicates Z: 10 5.486 1.872 0.206 0.542 1.000 0.778 CB 0.777 10 residues pruned to eliminate duplicates Z: 18 24.426 1.872 0.726 0.812 0.941 0.647 CB 1.485 11 residues pruned to eliminate duplicates Z: 16 18.666 1.994 0.203 0.889 1.000 0.867 CB 1.447 17 residues pruned to eliminate duplicates Z: 14 7.031 1.731 0.089 0.552 0.923 0.692 CB 1.066 14 residues pruned to eliminate duplicates Z: 10 5.912 1.622 0.194 0.601 1.000 0.333 CB 0.925 Z: 9 3.502 1.735 0.092 0.253 0.750 0.500 CB 1.157 Z: 6 8.626 1.860 0.918 0.789 1.000 0.800 CB 0.839 Z: 15 25.286 2.035 0.586 0.880 1.000 0.786 CB 1.518 15 residues pruned to eliminate duplicates Z: 12 12.326 1.862 0.406 0.866 1.000 1.000 CB 1.040 12 residues pruned to eliminate duplicates Z: 9 6.382 1.794 0.106 0.614 0.875 0.625 CB 1.166 7 residues pruned to eliminate duplicates Z: 17 12.332 1.983 0.314 0.604 0.875 0.625 CB 1.225 17 residues pruned to eliminate duplicates Z: 7 5.655 1.660 0.151 0.589 0.833 0.500 N 1.331 7 residues pruned to eliminate duplicates Z: 9 6.382 1.727 0.117 0.426 1.000 0.375 CB 1.262 9 residues pruned to eliminate duplicates Z: 9 13.209 1.754 0.564 0.808 1.000 0.875 N 1.301 8 residues pruned to eliminate duplicates Z: 7 4.917 1.646 0.257 0.405 0.833 0.667 CB 1.287 7 residues pruned to eliminate duplicates Z: 7 5.537 1.642 0.317 0.509 1.000 0.500 CB 1.036 5 residues pruned to eliminate duplicates Z: 12 9.241 1.862 0.508 0.522 0.818 0.364 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 18.603 1.917 0.883 0.863 0.900 0.800 N 1.329 11 residues pruned to eliminate duplicates Z: 11 8.950 1.851 0.561 0.347 0.800 0.500 N 1.446 11 residues pruned to eliminate duplicates Z: 9 5.977 1.573 0.421 0.686 0.750 0.625 CB 1.063 9 residues pruned to eliminate duplicates Z: 25 21.552 2.021 0.143 0.833 0.917 0.833 CB 1.559 25 residues pruned to eliminate duplicates Z: 22 12.208 1.920 0.320 0.349 0.857 0.524 CB 1.444 22 residues pruned to eliminate duplicates Z: 10 10.134 1.975 0.230 0.743 1.000 0.778 CB 1.119 10 residues pruned to eliminate duplicates Z: 8 3.478 1.600 0.117 0.337 0.857 0.571 CB 1.025 Z: 7 3.373 1.748 0.344 0.266 0.667 0.500 CB 1.148 Z: 10 4.898 1.499 0.633 0.400 0.889 0.333 N 0.833 10 residues pruned to eliminate duplicates Z: 8 7.128 1.929 0.230 0.698 1.000 0.714 CB 0.948 8 residues pruned to eliminate duplicates Z: 7 5.823 1.698 0.159 0.647 0.833 0.333 CB 1.264 Z: 7 6.785 1.603 0.199 0.777 1.000 0.833 N 1.128 6 residues pruned to eliminate duplicates Z: 8 2.238 1.475 -0.002 0.276 0.857 0.286 N 0.863 Z: 10 5.970 1.812 0.398 0.345 0.778 0.333 CB 1.195 9 residues pruned to eliminate duplicates Z: 11 16.015 1.968 0.333 0.857 0.900 0.800 CA 1.580 11 residues pruned to eliminate duplicates Z: 6 2.336 1.575 0.102 0.360 0.600 0.400 C 1.166 Z: 11 10.707 1.866 0.452 0.725 0.900 0.600 CB 1.133 10 residues pruned to eliminate duplicates Z: 10 10.452 1.953 0.455 0.758 0.889 0.556 CB 1.096 10 residues pruned to eliminate duplicates Z: 17 18.213 1.813 0.294 0.914 1.000 0.875 CB 1.372 17 residues pruned to eliminate duplicates Z: 9 7.580 1.824 0.875 0.764 0.750 0.500 CB 0.827 Z: 8 6.471 1.939 0.043 0.609 1.000 0.571 CB 1.090 8 residues pruned to eliminate duplicates Z: 11 15.927 1.856 0.435 0.796 1.000 0.600 CB 1.459 11 residues pruned to eliminate duplicates Z: 10 6.222 1.428 0.746 0.263 0.889 0.444 CB 1.227 6 1.331 1.025 0.131 0.298 0.800 0.400 CB 0.804 ? Z: 9 4.814 1.695 0.185 0.402 0.750 0.500 CB 1.253 9 residues pruned to eliminate duplicates Z: 12 7.045 1.906 0.393 0.364 0.909 0.273 CB 1.019 12 residues pruned to eliminate duplicates Z: 7 2.703 1.374 0.180 0.377 0.833 0.500 CB 0.931 Z: 7 8.730 2.001 0.403 0.827 1.000 0.833 CB 0.956 7 residues pruned to eliminate duplicates Z: 7 3.324 1.608 -0.275 0.711 1.000 0.833 CB 0.961 Z: 7 9.596 1.611 0.697 0.832 0.833 0.667 CB 1.290 7 residues pruned to eliminate duplicates Z: 15 15.750 1.800 0.485 0.837 0.857 0.429 CB 1.374 15 residues pruned to eliminate duplicates Z: 23 10.108 1.902 0.274 0.490 0.909 0.500 CB 0.988 13 residues pruned to eliminate duplicates Z: 11 9.854 1.725 0.483 0.711 0.900 0.800 CB 1.118 11 residues pruned to eliminate duplicates Z: 10 4.101 1.890 0.071 0.356 0.556 0.444 CB 1.420 10 residues pruned to eliminate duplicates Z: 11 15.582 1.875 0.709 0.826 1.000 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 9 6.043 1.977 0.162 0.424 1.000 0.375 CB 1.007 9 residues pruned to eliminate duplicates Z: 7 6.643 1.756 0.451 0.680 0.833 0.833 CB 1.082 6 residues pruned to eliminate duplicates Z: 14 5.426 1.678 0.187 0.494 0.769 0.538 CB 0.989 9 residues pruned to eliminate duplicates Z: 7 4.735 1.602 0.305 0.662 0.833 0.833 CB 0.955 6 1.892 1.277 0.390 0.362 0.800 0.400 CB 0.692 ? Z: 12 7.596 1.644 -0.016 0.819 0.818 0.727 CB 1.311 12 residues pruned to eliminate duplicates Z: 23 23.534 1.993 0.353 0.865 0.909 0.818 CB 1.500 23 residues pruned to eliminate duplicates Z: 10 12.181 1.781 0.432 0.865 1.000 0.556 CB 1.167 10 residues pruned to eliminate duplicates Z: 8 8.621 1.875 0.534 0.764 0.857 0.714 CB 1.045 8 residues pruned to eliminate duplicates Z: 6 4.200 1.599 0.563 0.396 0.800 0.400 CB 1.049 Z: 8 3.369 1.342 0.593 0.265 0.714 0.286 N 1.090 Z: 9 8.356 1.898 0.302 0.390 1.000 0.500 CB 1.344 9 residues pruned to eliminate duplicates Z: 10 5.269 1.708 0.210 0.390 0.778 0.556 N 1.228 10 residues pruned to eliminate duplicates Z: 11 9.608 2.035 0.798 0.332 0.900 0.400 CB 1.109 Z: 9 7.494 1.673 0.093 0.889 1.000 1.000 CB 1.043 9 residues pruned to eliminate duplicates Z: 17 8.141 1.689 0.180 0.581 0.938 0.625 CB 1.008 16 residues pruned to eliminate duplicates Z: 7 3.032 1.949 0.202 0.204 0.500 0.333 N 1.501 7 residues pruned to eliminate duplicates Z: 11 4.002 1.588 0.071 0.412 0.800 0.500 CB 1.020 11 residues pruned to eliminate duplicates Z: 6 5.435 1.591 0.363 0.750 1.000 1.000 CB 0.897 Z: 12 18.882 1.883 0.582 0.820 1.000 0.727 N 1.447 12 residues pruned to eliminate duplicates Z: 6 6.556 2.117 0.062 0.798 1.000 0.600 CB 1.005 Z: 8 4.072 1.432 0.713 0.313 0.714 0.286 CB 1.080 Z: 17 14.254 1.819 0.513 0.683 1.000 0.688 CB 1.094 17 residues pruned to eliminate duplicates Z: 7 4.317 1.552 0.240 0.401 0.833 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 8 3.052 1.679 -0.230 0.476 0.714 0.714 CB 1.280 8 residues pruned to eliminate duplicates Z: 10 10.813 1.702 0.489 0.708 1.000 0.778 CB 1.177 9 residues pruned to eliminate duplicates Z: 6 2.690 1.511 0.049 0.300 1.000 0.600 CB 0.949 Z: 10 4.603 1.769 0.154 0.248 0.778 0.556 CB 1.292 7 residues pruned to eliminate duplicates Z: 8 5.183 1.659 0.058 0.699 0.857 0.286 CB 1.086 Z: 6 2.182 1.496 0.376 0.463 0.800 0.600 CB 0.616 Z: 11 7.013 1.765 0.418 0.548 0.700 0.300 CB 1.208 6 1.849 1.465 -0.099 0.333 0.800 0.600 N 0.940 ? Z: 11 5.009 1.822 0.554 0.321 0.600 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 10 11.714 1.765 0.815 0.795 1.000 0.667 CB 0.942 Z: 7 4.405 1.866 0.504 0.352 0.667 0.500 CB 1.127 Z: 11 7.065 1.705 0.522 0.428 0.800 0.700 CB 1.160 Z: 14 3.939 1.540 0.226 0.246 0.692 0.308 N 1.120 Z: 8 6.884 1.754 0.428 0.587 0.714 0.571 CB 1.337 9 residues pruned to eliminate duplicates Z: 7 3.628 1.637 0.637 0.411 0.667 0.667 CB 0.911 Z: 8 3.541 1.502 0.750 0.599 0.714 0.429 CB 0.648 Z: 12 15.102 1.762 0.714 0.679 1.000 0.636 N 1.279 12 residues pruned to eliminate duplicates Z: 7 5.260 1.673 1.065 0.609 0.833 0.500 CB 0.673 Z: 7 3.835 1.876 0.531 0.369 0.500 0.167 CB 1.255 7 residues pruned to eliminate duplicates Z: 22 9.487 1.689 0.182 0.380 0.952 0.619 CB 1.237 30 residues pruned to eliminate duplicates Z: 12 10.946 1.920 0.238 0.685 1.000 0.545 CB 1.172 12 residues pruned to eliminate duplicates Z: 6 2.240 1.610 0.904 0.372 0.400 0.400 CB 0.937 Z: 18 4.565 1.695 0.379 0.234 0.529 0.471 CB 1.218 18 residues pruned to eliminate duplicates Z: 7 3.484 1.704 0.361 0.217 0.667 0.667 O 1.283 Z: 8 6.785 1.892 0.357 0.472 0.857 0.571 CB 1.199 10 residues pruned to eliminate duplicates Z: 7 2.664 1.633 0.273 0.116 0.667 0.333 N 1.274 Z: 9 8.101 1.813 0.346 0.516 0.875 0.625 CB 1.320 9 residues pruned to eliminate duplicates Z: 15 3.628 1.448 0.291 0.387 0.786 0.571 CB 0.744 Z: 9 7.842 1.709 0.721 0.563 0.875 0.250 CB 1.013 9 residues pruned to eliminate duplicates Z: 6 3.238 1.146 0.688 0.421 1.000 0.800 O 0.813 Z: 12 3.539 1.547 0.916 0.290 0.636 0.364 N 0.716 Z: 9 5.089 1.513 0.166 0.488 0.875 0.375 N 1.179 9 residues pruned to eliminate duplicates Z: 8 2.206 1.443 0.206 0.164 0.714 0.286 CB 1.009 Z: 10 16.528 1.990 0.753 0.920 1.000 1.000 CB 1.112 10 residues pruned to eliminate duplicates Z: 13 7.199 1.667 0.290 0.457 0.917 0.417 CB 1.102 13 residues pruned to eliminate duplicates Z: 9 4.343 1.621 0.420 0.306 0.750 0.500 CA 1.103 Z: 10 5.199 1.725 0.290 0.278 0.778 0.333 CB 1.286 7 residues pruned to eliminate duplicates Z: 6 4.192 1.514 0.977 0.303 0.600 0.400 CB 1.300 Z: 9 4.817 1.701 0.146 0.311 1.000 0.500 CB 1.077 9 residues pruned to eliminate duplicates Z: 11 9.970 1.806 0.534 0.661 0.900 0.700 CB 1.090 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.341 1.600 0.442 0.728 1.000 0.800 C 1.317 Z: 6 7.404 1.650 0.735 0.725 1.000 0.800 CB 0.944 5 residues pruned to eliminate duplicates Z: 6 7.562 1.614 0.430 0.722 1.000 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 9 5.332 1.865 0.286 0.706 0.875 0.625 CB 0.745 9 residues pruned to eliminate duplicates Z: 11 7.214 1.759 0.674 0.607 0.800 0.500 CB 0.875 11 residues pruned to eliminate duplicates Z: 8 8.567 1.937 0.839 0.723 0.714 0.714 CB 1.041 8 residues pruned to eliminate duplicates Z: 8 5.480 1.856 0.440 0.680 0.714 0.714 CB 0.919 8 residues pruned to eliminate duplicates Z: 13 8.429 1.796 0.720 0.539 0.833 0.500 CB 0.910 13 residues pruned to eliminate duplicates Z: 9 5.319 1.732 0.258 0.421 0.875 0.375 CB 1.071 9 residues pruned to eliminate duplicates Z: 6 3.722 1.455 0.606 0.249 0.800 0.000 CA 1.189 5 residues pruned to eliminate duplicates Z: 8 5.587 1.514 0.389 0.529 0.857 0.714 N 1.138 Z: 7 5.518 1.634 0.144 0.615 0.833 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 12 4.761 1.749 -0.069 0.322 0.818 0.273 CB 1.311 16 residues pruned to eliminate duplicates Z: 6 2.564 1.634 -0.052 0.700 0.600 0.200 CA 1.028 6 residues pruned to eliminate duplicates Z: 7 4.582 1.695 0.271 0.346 1.000 0.500 N 1.026 7 residues pruned to eliminate duplicates Z: 13 5.657 1.698 0.301 0.520 0.750 0.167 CB 0.967 13 residues pruned to eliminate duplicates Z: 15 7.664 1.801 0.141 0.469 0.786 0.286 CB 1.310 15 residues pruned to eliminate duplicates Z: 18 6.545 1.688 0.319 0.375 0.647 0.353 CB 1.260 18 residues pruned to eliminate duplicates Z: 12 5.995 1.775 0.287 0.527 0.636 0.273 CB 1.211 12 residues pruned to eliminate duplicates Z: 22 5.781 1.749 0.165 0.352 0.619 0.238 CB 1.175 22 residues pruned to eliminate duplicates Z: 12 5.565 1.809 0.047 0.500 0.727 0.364 CB 1.218 12 residues pruned to eliminate duplicates Z: 17 7.462 1.882 0.187 0.459 0.812 0.438 CB 1.072 22 residues pruned to eliminate duplicates Z: 8 4.725 1.954 0.084 0.476 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 14 12.039 1.900 0.375 0.665 0.923 0.769 CB 1.188 14 residues pruned to eliminate duplicates Z: 20 9.680 1.870 0.368 0.492 0.842 0.474 CB 1.039 20 residues pruned to eliminate duplicates Z: 25 9.280 1.884 0.279 0.447 0.875 0.542 CB 0.949 25 residues pruned to eliminate duplicates Z: 28 11.633 1.884 0.319 0.521 0.778 0.407 CB 1.134 27 residues pruned to eliminate duplicates Z: 6 7.652 1.979 0.555 0.475 1.000 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 19 11.101 1.885 0.377 0.473 0.833 0.500 CB 1.242 16 residues pruned to eliminate duplicates Z: 17 23.008 2.168 0.180 0.920 1.000 1.000 CB 1.583 17 residues pruned to eliminate duplicates Z: 16 11.631 1.845 0.385 0.528 0.933 0.600 N 1.225 16 residues pruned to eliminate duplicates Z: 14 17.522 2.026 0.379 0.780 1.000 0.769 CB 1.359 14 residues pruned to eliminate duplicates Z: 19 23.660 2.048 0.409 0.775 1.000 0.944 CB 1.515 19 residues pruned to eliminate duplicates Z: 15 14.715 1.825 0.603 0.706 0.929 0.786 CB 1.200 15 residues pruned to eliminate duplicates Z: 25 25.375 2.058 0.452 0.766 0.958 0.708 CB 1.429 25 residues pruned to eliminate duplicates Z: 9 9.372 1.810 0.911 0.680 0.750 0.500 CB 1.083 9 residues pruned to eliminate duplicates Z: 20 18.385 1.996 0.402 0.677 0.947 0.789 CB 1.352 20 residues pruned to eliminate duplicates Z: 15 18.526 2.200 0.208 0.790 1.000 0.857 CB 1.444 15 residues pruned to eliminate duplicates Z: 17 19.389 2.004 0.568 0.789 1.000 0.750 CB 1.197 17 residues pruned to eliminate duplicates Z: 21 22.315 2.090 0.489 0.761 0.950 0.700 CB 1.338 21 residues pruned to eliminate duplicates Z: 20 29.435 2.182 0.445 0.873 1.000 0.895 CB 1.560 20 residues pruned to eliminate duplicates Z: 15 13.763 1.895 0.566 0.600 0.857 0.500 N 1.315 15 residues pruned to eliminate duplicates Z: 15 19.094 1.997 0.471 0.658 0.929 0.714 CB 1.614 15 residues pruned to eliminate duplicates Z: 18 26.662 2.153 0.436 0.785 1.000 0.882 CB 1.627 18 residues pruned to eliminate duplicates Z: 21 27.128 2.120 0.516 0.846 0.950 0.800 CB 1.476 21 residues pruned to eliminate duplicates Z: 24 30.131 2.110 0.503 0.809 1.000 0.739 CB 1.513 24 residues pruned to eliminate duplicates Z: 34 29.908 2.009 0.507 0.692 0.970 0.697 CB 1.487 43 residues pruned to eliminate duplicates Z: 25 25.074 2.027 0.498 0.821 0.917 0.833 CB 1.392 25 residues pruned to eliminate duplicates Z: 26 21.251 2.013 0.281 0.764 0.880 0.680 CB 1.482 26 residues pruned to eliminate duplicates Z: 25 27.042 2.038 0.498 0.820 0.958 0.708 CB 1.429 24 residues pruned to eliminate duplicates Z: 23 27.841 2.114 0.589 0.799 0.909 0.682 CB 1.497 24 residues pruned to eliminate duplicates Z: 16 21.490 1.885 0.440 0.910 1.000 0.933 CB 1.450 16 residues pruned to eliminate duplicates Z: 15 13.715 1.843 0.420 0.678 0.857 0.643 CB 1.388 15 residues pruned to eliminate duplicates Z: 9 8.266 1.659 0.613 0.609 0.875 0.500 N 1.125 9 residues pruned to eliminate duplicates Z: 8 9.146 1.669 0.464 0.756 1.000 0.429 N 1.127 8 residues pruned to eliminate duplicates Z: 13 19.698 1.904 0.523 0.903 1.000 1.000 CB 1.398 13 residues pruned to eliminate duplicates Z: 14 11.044 1.718 0.279 0.746 0.923 0.769 N 1.212 14 residues pruned to eliminate duplicates Z: 18 21.093 1.893 0.550 0.859 0.941 0.706 CB 1.363 18 residues pruned to eliminate duplicates Z: 15 17.102 1.898 0.552 0.709 0.929 0.786 CB 1.382 15 residues pruned to eliminate duplicates Z: 13 10.620 1.948 0.225 0.701 0.833 0.583 CB 1.284 13 residues pruned to eliminate duplicates Z: 18 21.655 1.867 0.719 0.782 0.941 0.529 CB 1.356 18 residues pruned to eliminate duplicates Z: 16 14.569 1.875 0.755 0.687 0.733 0.600 N 1.313 16 residues pruned to eliminate duplicates Z: 18 22.026 1.926 0.605 0.853 0.941 0.529 CB 1.357 18 residues pruned to eliminate duplicates Z: 19 17.660 1.831 0.798 0.826 0.889 0.444 CB 1.072 19 residues pruned to eliminate duplicates Z: 18 17.486 1.886 0.701 0.780 0.882 0.471 CB 1.171 18 residues pruned to eliminate duplicates Z: 19 15.032 1.869 0.617 0.763 0.833 0.333 CB 1.114 19 residues pruned to eliminate duplicates Z: 18 20.745 1.884 0.609 0.858 1.000 0.647 N 1.222 18 residues pruned to eliminate duplicates Z: 19 21.704 1.841 0.619 0.845 1.000 0.667 CB 1.277 19 residues pruned to eliminate duplicates Z: 12 6.878 1.532 0.309 0.459 0.909 0.364 CB 1.186 12 residues pruned to eliminate duplicates Z: 8 9.343 1.778 0.168 0.638 1.000 0.286 CB 1.495 9 residues pruned to eliminate duplicates Z: 6 3.872 1.830 0.434 0.553 0.800 0.400 CB 0.783 Z: 7 5.109 1.567 0.171 0.685 1.000 0.667 CB 0.960 Z: 6 2.459 1.510 0.393 0.570 0.800 0.200 CB 0.610 6 residues pruned to eliminate duplicates Z: 6 2.201 1.832 0.267 0.268 0.400 0.000 CB 1.380 6 residues pruned to eliminate duplicates Z: 9 3.998 1.671 0.042 0.526 0.750 0.625 CB 1.055 16 residues pruned to eliminate duplicates Z: 17 11.606 1.768 0.558 0.593 0.875 0.500 CB 1.101 17 residues pruned to eliminate duplicates Z: 17 9.443 1.757 0.315 0.485 0.875 0.438 CB 1.185 18 residues pruned to eliminate duplicates Z: 6 3.533 1.526 0.417 0.322 0.800 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 18 12.181 1.790 0.243 0.686 1.000 0.765 CB 1.119 18 residues pruned to eliminate duplicates Z: 6 2.446 1.257 0.628 0.326 0.800 0.400 O 0.809 6 residues pruned to eliminate duplicates Z: 18 12.556 1.790 0.341 0.658 1.000 0.412 CB 1.095 18 residues pruned to eliminate duplicates Z: 10 6.563 1.809 0.535 0.494 0.667 0.444 CB 1.189 10 residues pruned to eliminate duplicates Z: 12 4.698 1.576 0.154 0.288 0.818 0.364 CB 1.207 8 residues pruned to eliminate duplicates Z: 14 11.776 1.657 0.233 0.766 0.923 0.462 CB 1.368 11 residues pruned to eliminate duplicates Z: 14 13.416 1.669 0.309 0.821 1.000 0.769 CB 1.289 14 residues pruned to eliminate duplicates Z: 13 8.914 1.788 0.182 0.649 0.917 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 13 11.162 1.821 0.202 0.718 0.917 0.833 CB 1.318 13 residues pruned to eliminate duplicates Z: 13 12.046 1.772 0.334 0.705 0.917 0.750 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 10.578 1.788 0.402 0.701 0.833 0.750 CB 1.217 13 residues pruned to eliminate duplicates Z: 10 9.504 1.791 0.480 0.561 0.778 0.444 CB 1.448 10 residues pruned to eliminate duplicates Z: 7 8.531 1.987 0.179 0.626 1.000 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 9.975 1.862 0.635 0.452 1.000 0.714 CB 1.301 8 residues pruned to eliminate duplicates Z: 7 7.716 1.942 0.467 0.540 1.000 0.667 CB 1.063 7 residues pruned to eliminate duplicates Z: 8 10.078 1.867 0.829 0.601 1.000 0.571 CB 1.013 8 residues pruned to eliminate duplicates Z: 9 11.816 1.879 0.541 0.745 0.875 0.875 CB 1.324 10 residues pruned to eliminate duplicates Z: 8 4.093 1.823 0.589 0.226 0.571 0.143 CB 1.287 8 residues pruned to eliminate duplicates Z: 15 5.585 1.770 0.118 0.372 0.714 0.286 CB 1.210 15 residues pruned to eliminate duplicates Z: 13 5.640 1.797 0.125 0.273 0.750 0.167 CB 1.389 13 residues pruned to eliminate duplicates Z: 11 6.440 1.868 0.354 0.380 0.900 0.200 CB 1.017 19 residues pruned to eliminate duplicates Z: 17 8.518 1.787 0.165 0.364 0.875 0.438 CB 1.354 16 residues pruned to eliminate duplicates Z: 8 7.345 1.548 0.644 0.567 0.857 0.286 N 1.192 Z: 7 7.326 1.714 0.201 0.704 1.000 0.500 CB 1.207 7 residues pruned to eliminate duplicates Z: 16 8.056 1.848 0.113 0.433 0.867 0.333 CB 1.250 24 residues pruned to eliminate duplicates Z: 17 8.284 1.777 0.275 0.457 0.750 0.438 CB 1.273 17 residues pruned to eliminate duplicates Z: 17 9.248 1.810 0.285 0.520 0.812 0.500 CB 1.200 27 residues pruned to eliminate duplicates Z: 8 7.524 1.507 0.553 0.633 0.857 0.429 O 1.250 8 residues pruned to eliminate duplicates Z: 19 8.127 1.625 0.481 0.494 0.778 0.500 CB 1.029 19 residues pruned to eliminate duplicates Z: 9 6.822 1.513 0.245 0.553 1.000 0.625 N 1.216 6 residues pruned to eliminate duplicates Z: 8 10.904 1.683 0.602 0.842 0.857 0.714 CB 1.329 9 residues pruned to eliminate duplicates Z: 9 13.823 1.626 0.809 0.840 1.000 0.750 CB 1.240 8 residues pruned to eliminate duplicates Z: 8 12.768 1.640 0.624 0.867 1.000 0.571 CB 1.325 8 residues pruned to eliminate duplicates Z: 7 3.301 1.553 0.138 0.225 0.833 0.167 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 6.421 1.923 0.621 0.637 0.667 0.667 CB 1.109 7 residues pruned to eliminate duplicates Z: 12 15.923 1.981 0.737 0.801 1.000 0.636 CB 1.072 13 residues pruned to eliminate duplicates Z: 14 15.603 1.840 0.598 0.775 1.000 0.615 CB 1.154 14 residues pruned to eliminate duplicates Z: 12 12.086 1.971 0.472 0.614 0.818 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 12 14.321 1.961 0.770 0.780 1.000 0.818 CB 0.971 12 residues pruned to eliminate duplicates Z: 16 12.587 1.847 0.768 0.580 0.867 0.400 CB 1.064 16 residues pruned to eliminate duplicates Z: 12 12.842 1.970 0.594 0.787 1.000 0.455 CB 0.958 12 residues pruned to eliminate duplicates Z: 13 8.897 1.884 0.614 0.596 0.833 0.500 CB 0.925 13 residues pruned to eliminate duplicates Z: 13 15.646 1.999 0.734 0.713 1.000 0.750 CB 1.074 13 residues pruned to eliminate duplicates Z: 15 16.073 1.944 0.783 0.654 1.000 0.714 CB 1.073 15 residues pruned to eliminate duplicates Z: 17 12.712 1.855 0.722 0.565 0.938 0.500 CB 0.996 17 residues pruned to eliminate duplicates Z: 17 11.524 1.889 0.556 0.573 0.938 0.375 CB 0.975 16 residues pruned to eliminate duplicates Z: 24 25.012 1.962 0.413 0.857 0.957 0.826 CB 1.449 24 residues pruned to eliminate duplicates Z: 15 21.618 1.983 0.680 0.858 0.929 0.786 CB 1.376 15 residues pruned to eliminate duplicates Z: 9 10.567 1.844 0.635 0.706 0.875 0.625 CB 1.174 9 residues pruned to eliminate duplicates Z: 16 21.757 1.998 0.647 0.629 0.933 0.600 CB 1.620 16 residues pruned to eliminate duplicates Z: 17 13.581 1.951 0.345 0.612 0.750 0.375 CB 1.552 17 residues pruned to eliminate duplicates Z: 13 17.596 2.017 0.774 0.749 0.750 0.417 CB 1.515 13 residues pruned to eliminate duplicates Z: 16 13.930 1.929 0.372 0.702 0.867 0.733 CB 1.304 16 residues pruned to eliminate duplicates Z: 13 15.140 2.016 0.633 0.733 0.750 0.583 N 1.436 13 residues pruned to eliminate duplicates Z: 22 27.968 2.130 0.666 0.788 0.810 0.524 CB 1.649 22 residues pruned to eliminate duplicates Z: 19 26.658 2.179 0.521 0.818 0.889 0.556 CB 1.618 19 residues pruned to eliminate duplicates Z: 20 23.561 2.127 0.527 0.779 0.789 0.526 CB 1.649 20 residues pruned to eliminate duplicates Z: 14 18.186 2.101 0.441 0.803 0.923 0.615 CB 1.385 14 residues pruned to eliminate duplicates Z: 15 20.490 2.143 0.551 0.775 0.857 0.500 CB 1.508 15 residues pruned to eliminate duplicates Z: 10 9.540 2.004 0.499 0.756 0.778 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 21 25.001 2.105 0.612 0.755 0.850 0.500 CB 1.543 21 residues pruned to eliminate duplicates Z: 35 25.965 2.072 0.647 0.627 0.794 0.412 CB 1.458 48 residues pruned to eliminate duplicates Z: 23 21.025 1.955 0.713 0.823 0.818 0.682 CB 1.236 23 residues pruned to eliminate duplicates Z: 13 16.920 2.153 0.895 0.746 0.833 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 14 22.551 2.159 0.650 0.858 0.923 0.846 CB 1.400 14 residues pruned to eliminate duplicates Z: 14 19.414 2.121 0.718 0.772 0.846 0.538 CB 1.372 14 residues pruned to eliminate duplicates Z: 24 21.350 2.055 0.856 0.690 0.696 0.522 CB 1.410 24 residues pruned to eliminate duplicates Z: 14 21.346 2.130 0.761 0.769 0.846 0.462 N 1.470 14 residues pruned to eliminate duplicates Z: 39 23.989 2.050 0.449 0.592 0.789 0.342 CB 1.520 38 residues pruned to eliminate duplicates Z: 7 5.580 1.808 0.040 0.499 1.000 0.333 N 1.212 7 residues pruned to eliminate duplicates Z: 15 14.386 2.161 0.133 0.577 0.929 0.571 CB 1.571 15 residues pruned to eliminate duplicates Z: 6 14.094 2.018 0.409 0.808 1.000 0.800 N 1.694 6 residues pruned to eliminate duplicates Z: 17 12.930 2.117 0.482 0.557 0.750 0.438 CB 1.299 17 residues pruned to eliminate duplicates Z: 18 12.787 2.036 0.411 0.543 0.824 0.471 CB 1.258 18 residues pruned to eliminate duplicates Z: 20 9.647 1.922 0.546 0.349 0.789 0.579 CB 1.111 20 residues pruned to eliminate duplicates Z: 17 15.365 2.102 0.401 0.580 0.938 0.375 CB 1.288 17 residues pruned to eliminate duplicates Z: 6 5.525 1.865 0.974 0.230 0.800 0.600 CB 1.150 6 residues pruned to eliminate duplicates Z: 17 19.302 2.134 0.581 0.632 1.000 0.625 CB 1.264 17 residues pruned to eliminate duplicates Z: 17 12.697 2.039 0.444 0.564 0.750 0.438 CB 1.352 17 residues pruned to eliminate duplicates Z: 17 10.798 2.063 0.540 0.553 0.688 0.312 CB 1.173 17 residues pruned to eliminate duplicates Z: 13 16.473 2.197 0.627 0.581 0.833 0.333 N 1.477 14 residues pruned to eliminate duplicates Z: 7 6.441 2.066 0.066 0.447 0.833 0.500 O 1.512 7 residues pruned to eliminate duplicates Z: 13 13.984 2.123 0.411 0.507 0.833 0.667 CB 1.606 19 residues pruned to eliminate duplicates Z: 6 13.556 2.329 0.888 0.384 0.800 0.400 O 1.949 8 residues pruned to eliminate duplicates Z: 7 8.542 1.453 1.006 0.670 0.833 0.667 N 1.227 15 residues pruned to eliminate duplicates Z: 7 7.107 1.448 0.925 0.690 0.833 0.667 N 1.049 7 residues pruned to eliminate duplicates Z: 9 3.887 1.674 0.414 0.324 0.875 0.125 CB 0.805 7 residues pruned to eliminate duplicates Z: 7 7.857 1.837 0.038 0.833 1.000 0.667 O 1.262 7 residues pruned to eliminate duplicates Z: 12 10.465 1.817 0.546 0.486 0.818 0.364 CB 1.393 10 residues pruned to eliminate duplicates Z: 7 10.260 1.810 0.546 0.813 0.833 0.833 CB 1.368 11 residues pruned to eliminate duplicates Z: 10 5.849 1.689 0.135 0.646 0.778 0.778 O 1.141 10 residues pruned to eliminate duplicates Z: 13 7.641 1.796 0.419 0.482 0.750 0.167 CB 1.175 13 residues pruned to eliminate duplicates Z: 11 7.719 1.924 0.646 0.401 0.600 0.200 CB 1.426 10 residues pruned to eliminate duplicates Z: 7 3.106 1.344 0.361 0.269 0.833 0.333 C 1.081 7 residues pruned to eliminate duplicates Z: 11 14.078 1.963 0.356 0.764 0.900 0.700 CB 1.470 11 residues pruned to eliminate duplicates Z: 12 10.946 1.875 0.217 0.768 0.909 0.364 CB 1.254 12 residues pruned to eliminate duplicates Z: 24 14.272 1.799 0.468 0.547 0.826 0.391 CB 1.303 12 residues pruned to eliminate duplicates Z: 12 14.626 1.905 0.505 0.826 1.000 0.727 CB 1.161 13 residues pruned to eliminate duplicates Z: 9 11.058 2.059 0.346 0.794 1.000 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 10 6.497 1.796 0.541 0.436 0.778 0.222 CB 1.074 10 residues pruned to eliminate duplicates Z: 12 12.168 1.949 0.501 0.674 0.818 0.455 CB 1.305 12 residues pruned to eliminate duplicates Z: 10 5.715 1.841 0.310 0.482 0.889 0.444 CB 0.905 10 residues pruned to eliminate duplicates Z: 12 11.502 1.942 0.413 0.634 1.000 0.364 CB 1.115 12 residues pruned to eliminate duplicates Z: 20 11.365 1.832 0.371 0.497 0.789 0.211 CB 1.320 20 residues pruned to eliminate duplicates Z: 11 4.908 1.715 0.385 0.180 0.800 0.200 N 1.201 Z: 8 13.470 1.964 0.306 0.824 1.000 0.857 CB 1.500 19 residues pruned to eliminate duplicates Z: 10 9.454 1.756 0.487 0.660 0.778 0.667 CB 1.338 10 residues pruned to eliminate duplicates Z: 20 11.949 1.823 0.372 0.513 0.737 0.316 CB 1.468 20 residues pruned to eliminate duplicates Z: 9 9.740 1.824 0.833 0.725 0.875 0.625 CB 0.961 9 residues pruned to eliminate duplicates Z: 9 12.200 1.876 0.618 0.720 0.875 0.625 CB 1.331 11 residues pruned to eliminate duplicates Z: 9 11.857 1.798 0.705 0.734 1.000 0.625 CB 1.109 9 residues pruned to eliminate duplicates Z: 25 9.715 1.836 0.442 0.426 0.667 0.417 CB 1.214 17 residues pruned to eliminate duplicates Z: 9 8.275 1.811 0.706 0.724 0.875 0.625 CB 0.884 9 residues pruned to eliminate duplicates Z: 28 8.736 1.747 0.385 0.367 0.704 0.444 CB 1.138 34 residues pruned to eliminate duplicates Z: 12 16.305 1.960 0.550 0.726 0.909 0.545 CA 1.451 12 residues pruned to eliminate duplicates Z: 31 11.964 1.886 0.468 0.455 0.767 0.433 CB 1.077 31 residues pruned to eliminate duplicates Z: 27 9.491 1.779 0.429 0.412 0.731 0.423 CB 1.099 27 residues pruned to eliminate duplicates Z: 8 6.226 2.036 0.532 0.348 0.714 0.429 CB 1.246 8 residues pruned to eliminate duplicates Z: 20 12.338 1.954 0.488 0.509 0.789 0.579 CB 1.223 20 residues pruned to eliminate duplicates Z: 13 11.815 1.769 0.598 0.744 1.000 0.583 CB 0.970 13 residues pruned to eliminate duplicates Z: 10 16.232 2.026 0.685 0.857 0.778 0.556 CA 1.502 10 residues pruned to eliminate duplicates Z: 12 10.108 1.738 0.482 0.559 0.727 0.545 CB 1.537 12 residues pruned to eliminate duplicates Z: 9 18.519 2.022 0.460 0.838 1.000 0.625 CA 1.658 9 residues pruned to eliminate duplicates Z: 9 4.106 1.704 0.510 0.454 0.750 0.375 CB 0.789 9 residues pruned to eliminate duplicates Z: 10 6.909 1.929 0.619 0.351 0.667 0.444 CB 1.300 10 residues pruned to eliminate duplicates Z: 9 8.887 1.730 0.903 0.379 0.875 0.500 N 1.241 9 residues pruned to eliminate duplicates Z: 6 3.736 1.443 0.370 0.354 0.800 0.400 O 1.237 5 residues pruned to eliminate duplicates Z: 7 4.864 1.602 0.338 0.624 0.833 0.500 CB 0.989 7 residues pruned to eliminate duplicates Z: 10 4.217 1.641 0.216 0.412 0.778 0.333 CB 0.993 10 residues pruned to eliminate duplicates Z: 10 4.904 1.645 0.365 0.377 0.889 0.444 CB 0.934 10 residues pruned to eliminate duplicates Z: 8 4.039 1.546 0.216 0.500 0.857 0.429 N 0.948 8 residues pruned to eliminate duplicates Z: 8 4.711 1.629 0.318 0.473 0.857 0.429 N 0.994 8 residues pruned to eliminate duplicates Z: 8 4.659 1.578 0.254 0.493 1.000 0.429 CB 0.897 8 residues pruned to eliminate duplicates Z: 6 4.442 1.569 0.448 0.473 1.000 0.600 N 0.898 6 residues pruned to eliminate duplicates Z: 14 7.696 1.574 0.413 0.462 1.000 0.308 CB 0.998 14 residues pruned to eliminate duplicates Z: 6 4.970 1.765 0.315 0.420 1.000 0.800 N 1.041 5 residues pruned to eliminate duplicates Z: 6 7.859 1.873 0.748 0.347 1.000 0.600 CA 1.267 6 residues pruned to eliminate duplicates Z: 11 11.143 2.125 0.399 0.354 0.900 0.500 N 1.543 11 residues pruned to eliminate duplicates Z: 11 11.865 2.156 0.425 0.348 0.900 0.500 N 1.601 11 residues pruned to eliminate duplicates Z: 14 11.852 1.965 0.365 0.332 1.000 0.692 CB 1.473 14 residues pruned to eliminate duplicates Z: 14 12.468 2.091 0.309 0.314 0.923 0.692 CB 1.681 14 residues pruned to eliminate duplicates Z: 14 12.559 2.045 0.304 0.307 1.000 0.538 CB 1.620 14 residues pruned to eliminate duplicates Z: 12 13.734 2.127 0.426 0.330 1.000 0.636 CB 1.645 12 residues pruned to eliminate duplicates Z: 18 12.477 2.034 0.263 0.325 0.941 0.588 CB 1.517 18 residues pruned to eliminate duplicates Z: 19 11.142 1.988 0.358 0.281 0.944 0.444 CB 1.320 19 residues pruned to eliminate duplicates Z: 20 11.792 2.007 0.399 0.340 0.842 0.526 CB 1.363 20 residues pruned to eliminate duplicates Z: 18 10.264 1.880 0.293 0.298 0.941 0.412 CB 1.364 18 residues pruned to eliminate duplicates Z: 6 3.063 1.809 0.187 0.556 0.800 0.400 CB 0.755 6 residues pruned to eliminate duplicates Z: 8 3.804 1.703 0.218 0.405 0.714 0.286 CB 1.073 8 residues pruned to eliminate duplicates Z: 7 7.391 1.865 0.095 0.509 1.000 0.667 CB 1.464 9 residues pruned to eliminate duplicates Z: 11 8.648 2.105 0.210 0.757 0.800 0.700 CB 1.068 22 residues pruned to eliminate duplicates Z: 10 14.003 2.202 0.592 0.837 1.000 0.889 CB 0.995 10 residues pruned to eliminate duplicates Z: 24 13.802 2.060 0.530 0.512 0.957 0.565 CB 0.944 31 residues pruned to eliminate duplicates Z: 10 14.077 2.278 0.744 0.883 0.889 0.889 CB 0.961 10 residues pruned to eliminate duplicates Z: 8 10.624 2.180 0.749 0.846 0.857 0.857 CB 0.913 8 residues pruned to eliminate duplicates Z: 24 15.906 2.118 0.444 0.479 1.000 0.522 CB 1.108 32 residues pruned to eliminate duplicates Z: 10 16.884 2.208 0.920 0.861 0.889 0.778 CB 1.097 10 residues pruned to eliminate duplicates Z: 23 10.558 2.024 0.394 0.353 0.909 0.409 CB 1.029 23 residues pruned to eliminate duplicates Z: 14 9.270 2.075 0.739 0.339 0.923 0.231 CB 0.920 14 residues pruned to eliminate duplicates Z: 14 11.066 2.130 0.752 0.367 0.923 0.308 CB 1.027 14 residues pruned to eliminate duplicates Z: 22 8.616 2.044 0.460 0.297 0.810 0.429 CB 0.976 22 residues pruned to eliminate duplicates Z: 21 11.628 2.064 0.588 0.317 0.850 0.200 CB 1.142 21 residues pruned to eliminate duplicates Z: 16 8.886 2.073 0.722 0.371 0.867 0.467 CB 0.851 16 residues pruned to eliminate duplicates Z: 20 10.162 2.081 0.571 0.332 0.895 0.421 CB 0.958 20 residues pruned to eliminate duplicates Z: 12 6.007 2.052 0.156 0.393 1.000 0.273 CB 0.855 12 residues pruned to eliminate duplicates Z: 21 13.477 2.080 0.589 0.473 0.950 0.350 CB 0.987 21 residues pruned to eliminate duplicates Z: 22 11.364 2.079 0.522 0.381 0.905 0.429 CB 0.983 22 residues pruned to eliminate duplicates Z: 22 13.043 2.121 0.695 0.330 0.952 0.381 CB 1.001 22 residues pruned to eliminate duplicates Z: 16 7.924 2.104 0.388 0.348 0.867 0.333 CB 0.953 16 residues pruned to eliminate duplicates Z: 6 2.245 1.286 0.964 0.167 0.800 0.400 N 0.745 6 residues pruned to eliminate duplicates Z: 8 4.986 2.029 0.410 0.236 0.857 0.571 CB 1.044 8 residues pruned to eliminate duplicates Z: 22 10.967 2.071 0.569 0.304 0.857 0.333 CB 1.069 22 residues pruned to eliminate duplicates Z: 11 5.702 1.823 0.253 0.281 0.800 0.400 CB 1.263 10 residues pruned to eliminate duplicates Z: 6 2.535 1.476 0.246 0.295 0.800 0.400 CB 0.969 6 residues pruned to eliminate duplicates Z: 12 7.538 1.938 0.201 0.310 0.818 0.364 CB 1.474 11 residues pruned to eliminate duplicates Z: 6 5.293 1.582 0.441 0.492 0.800 0.200 N 1.309 6 residues pruned to eliminate duplicates Z: 11 5.907 1.827 0.451 0.296 0.700 0.400 CB 1.264 11 residues pruned to eliminate duplicates Z: 11 5.130 1.840 0.275 0.328 0.600 0.400 CB 1.391 11 residues pruned to eliminate duplicates Z: 10 4.096 1.858 0.168 0.337 0.556 0.444 CB 1.353 10 residues pruned to eliminate duplicates 388 residues left after pruning, divided into chains as follows: A: 19 B: 10 C: 6 D: 9 E: 6 F: 7 G: 11 H: 31 I: 9 J: 6 K: 17 L: 12 M: 15 N: 14 O: 9 P: 35 Q: 39 R: 12 S: 36 T: 15 U: 23 V: 24 W: 10 X: 13 CC for partial structure against native data = 20.66 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.557, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.639, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.708, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.710, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.709, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.707, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.704, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.702, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.699, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3363 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 676 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 24.236 2.059 0.297 0.858 1.000 0.750 CB 1.494 B: 21 24.034 2.046 0.414 0.851 0.950 0.750 CB 1.447 21 residues pruned to eliminate duplicates C: 21 27.368 2.017 0.495 0.852 1.000 0.750 CB 1.500 21 residues pruned to eliminate duplicates D: 11 8.579 1.987 0.249 0.355 0.800 0.600 CA 1.597 E: 12 13.613 2.099 0.362 0.430 1.000 0.636 CB 1.543 10 residues pruned to eliminate duplicates F: 25 25.797 1.978 0.533 0.849 1.000 0.792 CB 1.288 21 residues pruned to eliminate duplicates G: 24 25.947 1.999 0.365 0.862 1.000 0.739 CB 1.455 26 residues pruned to eliminate duplicates H: 13 12.602 2.214 0.447 0.563 0.833 0.417 CB 1.281 I: 14 12.439 2.153 0.331 0.513 0.769 0.462 CB 1.545 13 residues pruned to eliminate duplicates J: 24 31.134 2.009 0.760 0.887 0.957 0.783 CB 1.384 K: 9 5.658 2.016 0.259 0.375 0.750 0.625 CB 1.201 9 residues pruned to eliminate duplicates L: 15 11.019 2.025 0.509 0.456 1.000 0.571 CB 1.008 M: 11 7.341 2.057 0.030 0.440 0.700 0.400 N 1.667 11 residues pruned to eliminate duplicates N: 10 19.394 1.994 0.492 0.908 1.000 1.000 CB 1.542 O: 16 12.674 2.017 0.496 0.613 0.800 0.267 CB 1.218 15 residues pruned to eliminate duplicates P: 7 6.597 1.955 0.312 0.350 0.833 0.667 CB 1.482 Q: 12 10.979 2.074 0.179 0.414 1.000 0.636 CB 1.480 12 residues pruned to eliminate duplicates R: 15 20.626 2.113 0.300 0.888 1.000 0.786 CB 1.445 15 residues pruned to eliminate duplicates S: 21 12.827 1.978 0.246 0.402 0.900 0.500 CB 1.433 13 residues pruned to eliminate duplicates T: 23 25.340 2.026 0.520 0.875 0.909 0.682 CB 1.404 23 residues pruned to eliminate duplicates U: 14 17.325 2.049 0.184 0.850 1.000 0.769 CB 1.468 14 residues pruned to eliminate duplicates V: 9 4.934 1.741 0.006 0.342 0.875 0.500 N 1.352 W: 24 27.560 1.973 0.800 0.876 0.957 0.565 CB 1.229 24 residues pruned to eliminate duplicates X: 8 5.127 1.981 0.006 0.284 0.857 0.429 CB 1.448 8 residues pruned to eliminate duplicates Y: 15 11.497 2.075 0.228 0.545 0.857 0.500 CB 1.347 15 residues pruned to eliminate duplicates Z: 14 17.489 1.987 0.472 0.843 0.923 0.769 CB 1.338 14 residues pruned to eliminate duplicates Z: 8 3.684 1.834 0.802 0.245 0.571 0.571 CB 0.990 Z: 12 6.169 1.824 0.518 0.384 0.545 0.364 CB 1.394 Z: 7 5.249 2.128 0.705 0.845 0.833 0.833 CB 0.527 Z: 10 8.052 2.023 0.406 0.819 0.778 0.556 CB 0.919 10 residues pruned to eliminate duplicates Z: 9 8.584 1.746 0.408 0.786 1.000 0.875 CB 0.960 6 residues pruned to eliminate duplicates Z: 9 4.435 1.709 0.072 0.486 0.750 0.500 CB 1.157 Z: 24 23.091 1.936 0.462 0.819 1.000 0.783 CB 1.289 24 residues pruned to eliminate duplicates Z: 7 7.062 1.828 0.188 0.830 1.000 0.833 CB 0.998 Z: 24 26.433 1.919 0.644 0.831 1.000 0.783 CB 1.313 24 residues pruned to eliminate duplicates Z: 23 27.156 2.018 0.870 0.878 0.909 0.545 CB 1.225 23 residues pruned to eliminate duplicates Z: 11 11.853 1.951 0.419 0.399 1.000 0.700 CB 1.506 11 residues pruned to eliminate duplicates Z: 11 7.746 1.837 0.432 0.547 0.700 0.400 CB 1.270 11 residues pruned to eliminate duplicates Z: 12 10.686 1.798 0.240 0.844 1.000 0.818 CB 1.076 Z: 6 12.128 1.886 0.775 0.601 1.000 0.800 C 1.472 Z: 12 12.955 1.873 0.683 0.866 0.909 0.727 CB 0.998 Z: 11 14.258 1.849 0.772 0.834 0.900 0.400 CB 1.146 Z: 7 10.033 2.091 0.181 0.686 1.000 0.833 CB 1.399 Z: 7 10.368 1.695 0.453 0.784 1.000 1.000 N 1.339 Z: 6 5.764 2.032 -0.088 0.750 1.000 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 11 9.255 1.885 -0.024 0.861 1.000 0.700 CB 1.169 11 residues pruned to eliminate duplicates Z: 31 8.977 1.918 0.198 0.463 0.733 0.433 CB 1.010 Z: 6 5.557 1.927 0.195 0.589 0.800 0.600 CB 1.239 9 residues pruned to eliminate duplicates Z: 11 18.046 1.991 0.584 0.847 0.900 0.900 CA 1.492 10 residues pruned to eliminate duplicates Z: 9 6.558 1.748 0.177 0.504 0.875 0.500 CB 1.283 Z: 14 6.315 1.818 0.269 0.285 0.846 0.308 CB 1.143 Z: 23 27.375 1.991 0.845 0.865 0.909 0.455 CB 1.280 23 residues pruned to eliminate duplicates Z: 11 6.852 1.724 0.315 0.475 0.800 0.400 CB 1.224 12 residues pruned to eliminate duplicates Z: 6 7.099 2.232 0.016 0.636 1.000 0.600 CB 1.232 Z: 8 6.042 2.127 0.415 0.304 0.571 0.429 CB 1.652 Z: 21 24.288 2.045 0.434 0.884 0.950 0.800 CB 1.408 21 residues pruned to eliminate duplicates Z: 11 13.121 2.035 0.165 0.805 1.000 0.800 CB 1.342 10 residues pruned to eliminate duplicates Z: 7 7.832 1.814 0.446 0.715 1.000 0.833 CB 1.003 7 residues pruned to eliminate duplicates Z: 17 22.014 2.001 0.893 0.856 0.938 0.688 CB 1.143 17 residues pruned to eliminate duplicates Z: 8 5.527 1.850 0.483 0.407 0.714 0.286 CB 1.176 Z: 19 23.810 1.969 0.598 0.855 0.944 0.556 CB 1.393 19 residues pruned to eliminate duplicates Z: 10 3.768 1.754 0.348 0.418 0.667 0.444 CB 0.868 Z: 12 19.250 2.002 0.871 0.824 0.909 0.636 CB 1.287 12 residues pruned to eliminate duplicates Z: 8 4.214 1.694 0.055 0.408 0.714 0.286 N 1.375 Z: 11 10.915 2.026 0.301 0.674 1.000 0.800 CB 1.115 21 residues pruned to eliminate duplicates Z: 23 21.590 1.999 0.275 0.862 0.955 0.864 CB 1.390 23 residues pruned to eliminate duplicates Z: 23 16.443 1.952 0.213 0.758 0.909 0.682 CB 1.294 23 residues pruned to eliminate duplicates Z: 8 8.579 1.808 0.678 0.832 0.857 0.429 CB 0.937 8 residues pruned to eliminate duplicates Z: 6 3.518 1.590 0.405 0.736 1.000 0.800 CB 0.570 Z: 18 17.024 1.740 0.653 0.817 0.941 0.706 CB 1.159 9 residues pruned to eliminate duplicates Z: 8 6.033 1.818 0.411 0.753 1.000 0.857 CB 0.709 Z: 23 22.420 1.889 0.547 0.756 0.955 0.818 CB 1.365 23 residues pruned to eliminate duplicates Z: 8 9.377 1.855 -0.112 0.877 1.000 1.000 CB 1.563 Z: 11 10.056 1.885 0.434 0.717 1.000 0.800 CB 0.967 11 residues pruned to eliminate duplicates Z: 9 7.408 1.755 0.213 0.568 0.750 0.375 CB 1.536 9 residues pruned to eliminate duplicates Z: 10 9.093 1.835 0.113 0.839 1.000 0.778 CB 1.108 10 residues pruned to eliminate duplicates Z: 8 7.135 1.675 0.107 0.862 1.000 1.000 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 6.119 1.634 0.095 0.647 1.000 0.625 CB 1.054 9 residues pruned to eliminate duplicates Z: 9 7.487 1.721 0.799 0.458 0.750 0.500 CB 1.190 Z: 6 3.421 1.789 0.647 0.487 0.600 0.400 CB 0.877 5 residues pruned to eliminate duplicates Z: 6 7.721 2.079 0.197 0.577 0.800 0.600 CA 1.611 Z: 8 9.527 1.909 0.142 0.872 1.000 0.714 CA 1.203 8 residues pruned to eliminate duplicates Z: 24 24.249 1.949 0.687 0.845 0.913 0.522 CB 1.253 24 residues pruned to eliminate duplicates Z: 22 26.634 1.961 0.582 0.801 1.000 0.762 CB 1.440 22 residues pruned to eliminate duplicates Z: 6 2.568 1.536 0.249 0.615 0.800 0.800 CB 0.671 Z: 8 6.419 1.931 0.084 0.650 0.857 0.714 CB 1.176 Z: 9 3.811 1.687 0.259 0.381 0.750 0.500 N 0.960 8 residues pruned to eliminate duplicates Z: 6 3.778 1.741 0.407 0.351 0.600 0.600 N 1.350 Z: 14 21.699 2.119 0.305 0.902 1.000 0.923 CB 1.552 14 residues pruned to eliminate duplicates Z: 11 13.424 1.938 0.273 0.762 0.900 0.700 CB 1.516 11 residues pruned to eliminate duplicates Z: 22 9.531 1.898 0.218 0.463 0.857 0.714 CB 1.089 22 residues pruned to eliminate duplicates Z: 14 11.867 2.065 0.203 0.328 1.000 0.692 CB 1.600 14 residues pruned to eliminate duplicates Z: 7 3.336 1.707 0.302 0.243 0.833 0.500 CB 0.989 Z: 8 9.372 1.763 0.110 0.883 1.000 1.000 N 1.308 8 residues pruned to eliminate duplicates Z: 8 8.632 1.829 0.488 0.540 0.857 0.714 CB 1.344 Z: 8 2.897 1.582 0.185 0.512 0.571 0.571 CB 1.010 8 residues pruned to eliminate duplicates Z: 7 6.027 1.929 0.212 0.755 0.833 0.833 CB 1.006 9 residues pruned to eliminate duplicates 6 1.390 1.643 0.302 0.316 0.600 0.400 CB 0.594 ? Z: 9 9.059 1.687 0.660 0.660 0.750 0.250 CB 1.315 9 residues pruned to eliminate duplicates Z: 10 18.740 2.046 0.474 0.840 1.000 0.889 CB 1.547 10 residues pruned to eliminate duplicates Z: 17 16.225 1.781 0.505 0.789 0.938 0.938 CB 1.252 18 residues pruned to eliminate duplicates Z: 18 11.992 2.021 0.270 0.387 0.882 0.588 CB 1.448 20 residues pruned to eliminate duplicates Z: 6 6.197 1.669 0.479 0.616 0.800 0.400 CB 1.258 Z: 13 13.993 2.165 0.297 0.455 0.917 0.583 CB 1.643 8 residues pruned to eliminate duplicates Z: 11 19.623 2.022 0.578 0.862 0.900 0.900 CB 1.586 11 residues pruned to eliminate duplicates Z: 9 5.225 1.676 0.601 0.300 0.750 0.375 CB 1.147 Z: 9 4.227 1.740 0.040 0.502 0.750 0.500 CB 1.099 Z: 10 5.207 1.715 0.422 0.316 0.667 0.667 CB 1.308 Z: 11 7.443 1.458 0.350 0.758 0.900 0.700 CB 1.056 10 residues pruned to eliminate duplicates Z: 10 11.209 1.956 0.206 0.827 0.889 0.667 CB 1.343 Z: 20 23.115 2.031 0.335 0.887 1.000 0.842 CB 1.410 20 residues pruned to eliminate duplicates 10 1.354 1.155 0.790 0.284 0.444 0.222 CB 0.626 ? Z: 7 5.474 1.706 0.475 0.371 0.833 0.667 CB 1.224 7 residues pruned to eliminate duplicates Z: 11 6.686 1.597 0.177 0.505 1.000 0.500 CB 1.119 8 residues pruned to eliminate duplicates Z: 10 6.666 1.873 0.254 0.332 0.889 0.222 CB 1.279 10 residues pruned to eliminate duplicates Z: 6 5.637 1.622 0.264 0.573 1.000 0.800 N 1.145 6 residues pruned to eliminate duplicates Z: 12 19.033 1.945 0.403 0.833 1.000 0.818 CB 1.578 12 residues pruned to eliminate duplicates Z: 22 21.733 1.980 0.350 0.821 0.952 0.762 CB 1.409 22 residues pruned to eliminate duplicates Z: 8 7.901 1.661 0.133 0.573 1.000 0.714 N 1.478 8 residues pruned to eliminate duplicates Z: 8 4.350 2.023 -0.044 0.378 0.714 0.429 CB 1.354 8 residues pruned to eliminate duplicates Z: 11 9.396 1.933 0.175 0.542 0.900 0.600 CA 1.395 11 residues pruned to eliminate duplicates Z: 9 3.809 1.601 0.314 0.346 0.750 0.375 CB 1.010 Z: 14 9.258 1.878 0.607 0.529 0.692 0.308 CB 1.195 14 residues pruned to eliminate duplicates Z: 10 10.927 1.729 0.348 0.834 1.000 0.889 CB 1.172 10 residues pruned to eliminate duplicates Z: 7 5.185 1.701 0.222 0.622 0.833 0.500 N 1.089 15 residues pruned to eliminate duplicates Z: 23 11.452 1.796 0.450 0.343 0.909 0.545 CB 1.223 18 residues pruned to eliminate duplicates Z: 9 9.422 1.988 0.379 0.852 0.875 0.750 CB 1.028 9 residues pruned to eliminate duplicates 7 1.849 1.317 0.177 0.251 0.667 0.500 O 0.973 ? Z: 7 2.143 1.478 0.128 0.248 0.667 0.500 O 1.053 5 residues pruned to eliminate duplicates Z: 15 20.350 1.976 0.459 0.806 1.000 0.643 CB 1.444 15 residues pruned to eliminate duplicates Z: 12 5.228 1.530 0.200 0.467 0.909 0.545 CB 0.977 Z: 7 9.641 1.683 0.743 0.659 1.000 0.833 CB 1.157 Z: 8 7.179 1.766 0.651 0.579 0.857 0.571 CB 1.006 8 residues pruned to eliminate duplicates Z: 23 19.260 1.947 0.347 0.853 0.864 0.727 CB 1.340 23 residues pruned to eliminate duplicates Z: 6 4.079 1.543 0.119 0.568 1.000 0.200 N 0.990 Z: 14 22.192 1.994 0.532 0.842 1.000 0.538 CB 1.501 14 residues pruned to eliminate duplicates Z: 12 6.530 1.938 0.391 0.337 0.727 0.364 CB 1.199 12 residues pruned to eliminate duplicates Z: 8 3.430 1.491 0.545 0.306 1.000 0.571 CB 0.698 Z: 20 16.517 1.741 0.378 0.859 0.947 0.842 CB 1.227 20 residues pruned to eliminate duplicates Z: 8 10.932 1.760 0.457 0.745 1.000 0.714 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 7.967 1.765 0.306 0.568 1.000 1.000 CA 1.224 Z: 10 5.018 1.617 0.602 0.308 0.667 0.333 CB 1.199 Z: 11 3.718 1.632 0.396 0.212 0.700 0.300 CB 1.036 11 residues pruned to eliminate duplicates Z: 6 3.387 1.776 0.940 0.340 0.600 0.600 N 0.873 6 residues pruned to eliminate duplicates Z: 7 2.328 1.779 0.286 0.342 0.833 0.333 CB 0.592 Z: 7 4.669 1.473 0.560 0.402 0.833 0.667 CB 1.103 Z: 7 6.475 1.725 0.782 0.474 0.833 0.667 CB 1.060 6 residues pruned to eliminate duplicates Z: 8 9.560 1.678 0.152 0.804 1.000 0.857 CB 1.434 8 residues pruned to eliminate duplicates Z: 20 14.052 2.001 0.374 0.439 0.895 0.684 CB 1.395 23 residues pruned to eliminate duplicates Z: 8 5.155 2.082 0.157 0.371 0.714 0.571 CB 1.300 Z: 7 10.677 1.988 0.409 0.624 0.833 0.833 CA 1.662 7 residues pruned to eliminate duplicates Z: 6 4.309 1.549 0.865 0.554 0.800 0.600 CB 0.792 Z: 26 13.011 2.056 0.568 0.469 0.840 0.440 CB 0.992 22 residues pruned to eliminate duplicates Z: 11 3.205 1.652 -0.034 0.248 0.800 0.400 CB 1.061 11 residues pruned to eliminate duplicates Z: 11 4.855 1.826 0.639 0.459 0.800 0.700 CB 0.669 10 residues pruned to eliminate duplicates Z: 9 8.014 1.640 0.449 0.715 0.875 0.750 O 1.121 6 1.253 1.616 0.016 0.159 0.800 0.400 CB 0.648 ? Z: 6 5.388 1.444 0.910 0.309 1.000 0.200 O 1.080 6 residues pruned to eliminate duplicates Z: 8 4.696 1.823 0.259 0.448 0.714 0.429 CB 1.143 8 residues pruned to eliminate duplicates Z: 7 2.274 1.311 0.598 0.235 0.833 0.667 N 0.723 Z: 8 5.855 1.825 0.388 0.368 0.857 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 10 2.141 1.343 0.150 0.163 0.778 0.444 CB 0.896 Z: 6 5.371 1.493 0.113 0.791 1.000 0.600 CB 1.120 Z: 15 6.206 1.493 0.532 0.391 0.786 0.357 CB 1.036 6 residues pruned to eliminate duplicates Z: 8 7.382 1.940 0.619 0.540 0.857 0.571 CB 0.996 8 residues pruned to eliminate duplicates Z: 6 2.518 1.542 0.365 0.260 0.600 0.400 CB 1.173 4 residues pruned to eliminate duplicates Z: 11 5.358 1.471 0.889 0.331 0.700 0.200 N 1.049 11 residues pruned to eliminate duplicates Z: 6 2.903 1.523 0.598 0.305 0.800 0.600 CB 0.828 Z: 8 3.544 1.343 0.323 0.527 0.857 0.571 N 0.857 Z: 9 6.188 1.719 0.502 0.515 1.000 0.625 CB 0.835 8 residues pruned to eliminate duplicates 6 1.971 1.842 0.253 0.100 0.800 0.200 N 0.796 ? Z: 6 3.954 1.655 0.389 0.482 0.800 0.400 CB 0.980 Z: 7 3.545 1.471 0.905 0.767 0.833 0.667 CB 0.489 Z: 17 21.837 2.001 0.690 0.734 0.875 0.688 CB 1.495 17 residues pruned to eliminate duplicates Z: 8 2.889 1.561 0.457 0.299 0.714 0.286 N 0.841 7 residues pruned to eliminate duplicates Z: 14 6.781 1.745 0.259 0.513 0.846 0.615 CB 0.999 14 residues pruned to eliminate duplicates 6 1.798 1.922 0.406 0.100 0.800 0.200 CB 0.620 ? Z: 11 5.641 1.729 0.212 0.394 0.900 0.400 CB 1.058 11 residues pruned to eliminate duplicates Z: 10 5.014 1.713 0.027 0.387 0.889 0.444 CB 1.205 Z: 8 6.002 1.735 -0.141 0.765 1.000 0.714 CB 1.204 6 residues pruned to eliminate duplicates Z: 14 9.785 2.021 0.175 0.653 0.923 0.692 CB 1.074 14 residues pruned to eliminate duplicates Z: 12 12.640 1.874 0.422 0.878 1.000 0.818 CB 1.037 12 residues pruned to eliminate duplicates Z: 6 3.618 2.046 0.795 0.769 1.000 0.800 CB 0.347 6 residues pruned to eliminate duplicates Z: 8 9.145 1.869 0.514 0.669 0.857 0.714 CB 1.220 9 residues pruned to eliminate duplicates 7 1.201 1.220 0.511 0.243 0.500 0.333 N 0.716 ? Z: 8 8.984 1.646 0.427 0.863 0.857 0.714 N 1.237 6 1.545 1.335 -0.019 0.208 0.800 0.000 CB 0.931 ? Z: 7 6.473 1.771 0.311 0.801 1.000 0.833 CB 0.875 6 residues pruned to eliminate duplicates Z: 18 9.663 1.586 0.424 0.772 0.941 0.647 CB 0.867 18 residues pruned to eliminate duplicates Z: 15 15.557 1.875 0.538 0.835 0.929 0.857 CB 1.163 15 residues pruned to eliminate duplicates Z: 15 10.492 1.885 0.437 0.400 0.786 0.571 CB 1.465 15 residues pruned to eliminate duplicates Z: 21 23.890 2.041 0.494 0.793 1.000 0.800 CB 1.355 21 residues pruned to eliminate duplicates Z: 21 8.453 1.958 0.005 0.284 0.900 0.400 CB 1.360 21 residues pruned to eliminate duplicates Z: 22 12.958 2.088 0.545 0.370 0.952 0.571 CB 1.058 22 residues pruned to eliminate duplicates Z: 12 5.270 1.724 0.575 0.832 0.818 0.727 CB 0.537 12 residues pruned to eliminate duplicates 6 1.815 1.616 0.594 0.253 0.800 0.400 CB 0.523 ? Z: 13 7.989 1.718 0.188 0.531 0.917 0.583 CB 1.196 11 residues pruned to eliminate duplicates Z: 14 13.832 1.630 0.603 0.755 1.000 0.615 N 1.170 14 residues pruned to eliminate duplicates Z: 11 13.319 1.951 0.633 0.725 1.000 0.600 CB 1.079 9 residues pruned to eliminate duplicates Z: 6 5.379 1.662 0.133 0.608 1.000 0.600 CB 1.153 Z: 6 7.153 1.504 0.458 0.767 1.000 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 13 7.191 1.714 0.615 0.520 0.750 0.500 CB 0.981 13 residues pruned to eliminate duplicates Z: 10 7.888 1.878 0.407 0.517 0.778 0.556 CB 1.258 Z: 6 3.813 1.483 0.604 0.553 0.600 0.400 N 1.135 6 residues pruned to eliminate duplicates Z: 7 3.622 1.279 0.646 0.305 1.000 0.667 CB 0.873 Z: 6 3.379 1.317 0.820 0.735 0.600 0.400 C 0.850 Z: 12 5.954 1.532 0.465 0.555 0.727 0.636 CB 1.042 12 residues pruned to eliminate duplicates Z: 10 4.405 1.713 0.551 0.287 0.667 0.444 CB 1.054 10 residues pruned to eliminate duplicates Z: 7 2.071 1.450 0.511 0.110 1.000 0.333 CB 0.633 Z: 9 4.146 1.523 0.067 0.422 0.750 0.375 CB 1.304 Z: 8 4.392 1.782 0.015 0.477 0.857 0.571 CB 1.096 8 residues pruned to eliminate duplicates Z: 9 4.228 1.544 0.569 0.317 0.750 0.250 CB 1.008 Z: 9 3.047 1.838 -0.183 0.475 0.750 0.500 CB 0.981 9 residues pruned to eliminate duplicates Z: 7 2.964 1.282 0.709 0.727 0.833 0.667 N 0.540 7 residues pruned to eliminate duplicates Z: 25 11.991 1.883 0.355 0.472 0.875 0.583 CB 1.127 24 residues pruned to eliminate duplicates Z: 7 4.118 1.540 0.787 0.536 0.833 0.333 CB 0.708 Z: 7 2.224 1.269 0.698 0.427 0.667 0.333 CB 0.681 Z: 6 3.084 1.436 0.343 0.338 0.800 0.400 O 1.067 Z: 6 2.565 1.255 0.761 0.587 0.600 0.400 N 0.796 Z: 11 5.142 1.826 0.478 0.224 0.700 0.400 CB 1.189 7 residues pruned to eliminate duplicates Z: 9 2.917 1.532 0.216 0.281 0.750 0.125 CB 0.945 5 residues pruned to eliminate duplicates Z: 11 6.788 1.749 0.632 0.737 0.900 0.600 CB 0.676 Z: 10 4.516 1.321 0.923 0.445 0.778 0.444 N 0.805 6 1.089 1.168 0.374 0.298 0.400 0.400 N 0.951 ? Z: 12 6.729 1.727 0.135 0.706 0.909 0.818 CB 0.944 15 residues pruned to eliminate duplicates Z: 9 2.748 1.523 0.369 0.237 0.625 0.125 CB 1.012 Using tripeptides from previous cycle as seeds Z: 17 17.929 1.820 0.574 0.811 0.938 0.750 CB 1.272 17 residues pruned to eliminate duplicates Z: 8 8.073 1.693 0.803 0.757 0.857 0.429 N 0.928 8 residues pruned to eliminate duplicates Z: 12 12.325 1.799 0.680 0.577 0.909 0.636 N 1.255 12 residues pruned to eliminate duplicates Z: 18 17.510 1.841 0.601 0.755 0.824 0.706 CB 1.394 18 residues pruned to eliminate duplicates Z: 15 14.840 1.887 0.529 0.704 0.929 0.571 CB 1.229 15 residues pruned to eliminate duplicates Z: 14 13.283 1.818 0.665 0.652 0.846 0.538 N 1.249 13 residues pruned to eliminate duplicates Z: 19 19.210 1.793 0.609 0.796 0.944 0.778 CB 1.282 19 residues pruned to eliminate duplicates Z: 16 16.945 1.823 0.360 0.827 1.000 0.800 CB 1.329 17 residues pruned to eliminate duplicates Z: 16 14.293 1.769 0.233 0.833 1.000 0.867 CB 1.269 16 residues pruned to eliminate duplicates Z: 15 9.510 1.642 0.572 0.497 0.857 0.357 CB 1.153 15 residues pruned to eliminate duplicates Z: 18 17.870 1.846 0.381 0.791 0.941 0.765 CB 1.399 18 residues pruned to eliminate duplicates Z: 15 14.489 1.822 0.529 0.735 0.857 0.571 CB 1.313 15 residues pruned to eliminate duplicates Z: 10 11.358 1.884 0.768 0.878 0.889 0.667 CB 0.928 10 residues pruned to eliminate duplicates Z: 20 14.387 1.781 0.571 0.769 0.947 0.579 CB 0.981 20 residues pruned to eliminate duplicates Z: 18 18.703 1.871 0.525 0.862 0.882 0.647 N 1.323 18 residues pruned to eliminate duplicates Z: 18 16.998 1.850 0.629 0.818 0.941 0.529 CB 1.103 18 residues pruned to eliminate duplicates Z: 19 24.370 1.852 0.823 0.861 1.000 0.500 N 1.250 19 residues pruned to eliminate duplicates Z: 7 9.139 1.649 0.385 0.748 1.000 0.667 CA 1.310 6 residues pruned to eliminate duplicates Z: 7 9.108 1.607 0.631 0.735 1.000 0.833 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 9.835 1.727 1.011 0.777 1.000 1.000 CB 0.991 6 residues pruned to eliminate duplicates Z: 7 11.433 1.621 0.989 0.673 1.000 0.833 CB 1.234 7 residues pruned to eliminate duplicates Z: 6 3.640 1.479 0.533 0.272 1.000 0.200 O 0.930 5 residues pruned to eliminate duplicates Z: 7 4.855 1.582 0.411 0.585 0.667 0.000 CB 1.228 7 residues pruned to eliminate duplicates Z: 11 5.586 1.838 0.416 0.417 0.600 0.200 CB 1.234 11 residues pruned to eliminate duplicates Z: 9 3.627 1.850 0.131 0.324 0.625 0.375 CB 1.190 9 residues pruned to eliminate duplicates Z: 14 5.832 1.911 0.366 0.296 0.692 0.154 CB 1.124 14 residues pruned to eliminate duplicates Z: 18 6.445 1.885 0.325 0.381 0.588 0.176 CB 1.208 18 residues pruned to eliminate duplicates Z: 9 4.136 1.703 0.122 0.575 1.000 0.500 CB 0.712 9 residues pruned to eliminate duplicates Z: 19 7.411 1.913 0.296 0.430 0.778 0.444 CB 0.974 19 residues pruned to eliminate duplicates Z: 7 5.825 1.957 0.771 0.456 1.000 0.333 CB 0.717 7 residues pruned to eliminate duplicates Z: 19 11.787 1.940 0.404 0.516 0.944 0.667 CB 1.063 19 residues pruned to eliminate duplicates Z: 22 10.002 1.962 0.200 0.528 0.762 0.524 CB 1.183 22 residues pruned to eliminate duplicates Z: 17 9.798 2.009 0.322 0.530 0.812 0.438 CB 1.102 17 residues pruned to eliminate duplicates Z: 23 10.738 1.965 0.262 0.509 0.773 0.455 CB 1.185 23 residues pruned to eliminate duplicates Z: 17 10.032 2.034 0.148 0.535 0.875 0.438 CB 1.186 17 residues pruned to eliminate duplicates Z: 28 9.752 1.829 0.376 0.402 0.815 0.667 CB 1.015 28 residues pruned to eliminate duplicates Z: 23 12.151 1.985 0.339 0.462 0.864 0.500 CB 1.174 23 residues pruned to eliminate duplicates Z: 15 9.301 2.003 0.219 0.567 0.929 0.714 CB 1.027 15 residues pruned to eliminate duplicates Z: 22 10.135 1.941 0.194 0.443 0.905 0.524 CB 1.119 22 residues pruned to eliminate duplicates Z: 31 11.272 1.907 0.292 0.487 0.800 0.467 CB 1.058 31 residues pruned to eliminate duplicates Z: 9 12.245 1.828 0.319 0.672 1.000 0.625 CB 1.531 9 residues pruned to eliminate duplicates Z: 8 13.908 1.908 0.568 0.716 1.000 0.714 CB 1.445 8 residues pruned to eliminate duplicates Z: 6 3.668 1.765 0.361 0.373 0.800 0.400 CB 0.978 Z: 6 4.750 1.822 0.601 0.463 0.800 0.400 CB 0.945 12 residues pruned to eliminate duplicates Z: 8 3.619 1.616 0.553 0.373 0.714 0.286 CB 0.875 7 residues pruned to eliminate duplicates Z: 7 3.991 1.548 0.356 0.547 0.833 0.167 CB 0.890 Z: 6 4.721 1.573 0.385 0.313 1.000 0.400 CB 1.192 6 residues pruned to eliminate duplicates Z: 16 11.847 1.764 0.448 0.624 0.933 0.667 CB 1.141 19 residues pruned to eliminate duplicates Z: 11 11.520 1.852 0.232 0.857 0.900 0.700 CB 1.307 11 residues pruned to eliminate duplicates Z: 15 7.678 1.752 0.100 0.705 0.857 0.357 CB 1.031 15 residues pruned to eliminate duplicates Z: 14 12.865 1.797 0.365 0.652 0.923 0.692 CB 1.367 13 residues pruned to eliminate duplicates Z: 11 12.444 1.715 0.283 0.868 1.000 1.000 CB 1.307 11 residues pruned to eliminate duplicates Z: 13 13.339 1.731 0.502 0.732 1.000 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 6 12.474 2.203 0.334 0.777 1.000 0.600 CB 1.486 6 residues pruned to eliminate duplicates Z: 7 7.267 2.062 0.284 0.600 1.000 0.333 CB 1.019 7 residues pruned to eliminate duplicates Z: 9 8.338 1.921 0.446 0.592 1.000 0.375 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 7.734 1.970 -0.042 0.778 0.857 0.714 CB 1.415 8 residues pruned to eliminate duplicates Z: 12 7.363 1.854 0.461 0.315 0.818 0.455 CB 1.229 10 residues pruned to eliminate duplicates Z: 6 3.201 1.773 0.356 0.182 0.600 0.000 CB 1.454 6 residues pruned to eliminate duplicates Z: 14 8.887 1.916 0.367 0.412 0.769 0.308 CB 1.341 19 residues pruned to eliminate duplicates Z: 8 10.532 1.957 0.275 0.636 1.000 0.429 CB 1.404 8 residues pruned to eliminate duplicates Z: 8 7.746 1.720 0.237 0.587 1.000 0.571 CB 1.266 8 residues pruned to eliminate duplicates Z: 16 8.506 1.862 0.364 0.417 0.800 0.467 CB 1.179 16 residues pruned to eliminate duplicates Z: 7 11.359 1.714 0.738 0.768 1.000 0.667 CB 1.228 7 residues pruned to eliminate duplicates Z: 12 10.635 1.979 0.601 0.434 0.909 0.455 CB 1.193 12 residues pruned to eliminate duplicates Z: 7 3.873 1.314 0.442 0.511 1.000 0.833 CA 0.826 Z: 6 4.308 1.471 0.334 0.685 1.000 0.600 N 0.828 5 residues pruned to eliminate duplicates Z: 6 7.205 1.477 0.541 0.732 1.000 0.600 O 1.150 6 residues pruned to eliminate duplicates Z: 6 2.264 1.585 0.613 0.577 0.600 0.600 N 0.613 6 residues pruned to eliminate duplicates Z: 17 5.506 1.512 0.214 0.289 0.812 0.375 N 1.170 16 residues pruned to eliminate duplicates Z: 8 11.998 1.651 0.504 0.815 1.000 0.429 N 1.389 15 residues pruned to eliminate duplicates Z: 12 11.480 1.908 0.564 0.736 1.000 0.364 CB 0.939 12 residues pruned to eliminate duplicates Z: 13 9.851 1.849 0.519 0.430 0.833 0.417 CB 1.307 13 residues pruned to eliminate duplicates Z: 16 11.649 1.878 0.490 0.575 0.867 0.400 CB 1.153 12 residues pruned to eliminate duplicates Z: 10 9.179 1.928 0.447 0.832 1.000 0.778 CB 0.824 10 residues pruned to eliminate duplicates Z: 11 13.157 1.957 0.560 0.795 1.000 0.700 CB 1.052 11 residues pruned to eliminate duplicates Z: 10 12.134 1.685 0.577 0.819 1.000 0.667 CB 1.153 10 residues pruned to eliminate duplicates Z: 14 12.332 1.842 0.556 0.449 0.923 0.308 CB 1.362 14 residues pruned to eliminate duplicates Z: 13 7.700 1.796 0.513 0.472 0.750 0.167 CB 1.122 13 residues pruned to eliminate duplicates Z: 22 17.958 1.978 0.370 0.614 0.952 0.619 CB 1.362 26 residues pruned to eliminate duplicates Z: 23 21.879 2.045 0.103 0.801 1.000 0.909 CB 1.590 23 residues pruned to eliminate duplicates Z: 15 6.687 1.845 0.387 0.356 0.786 0.286 CB 1.039 15 residues pruned to eliminate duplicates Z: 22 17.685 1.933 0.557 0.642 0.857 0.571 CB 1.310 22 residues pruned to eliminate duplicates Z: 22 19.317 1.922 0.783 0.618 0.857 0.476 CB 1.284 22 residues pruned to eliminate duplicates Z: 15 11.550 1.920 0.289 0.604 0.929 0.571 CB 1.217 15 residues pruned to eliminate duplicates Z: 11 12.841 1.911 0.529 0.721 1.000 0.900 CB 1.139 11 residues pruned to eliminate duplicates Z: 22 14.809 1.883 0.631 0.607 0.857 0.619 CB 1.109 22 residues pruned to eliminate duplicates Z: 31 20.160 1.971 0.529 0.641 0.933 0.567 CB 1.147 31 residues pruned to eliminate duplicates Z: 31 22.741 1.950 0.619 0.655 0.933 0.567 CB 1.220 31 residues pruned to eliminate duplicates Z: 21 17.188 1.993 0.393 0.730 0.900 0.750 CB 1.251 21 residues pruned to eliminate duplicates Z: 32 24.615 1.980 0.650 0.664 0.871 0.484 CB 1.336 32 residues pruned to eliminate duplicates Z: 32 21.914 1.988 0.484 0.643 0.871 0.548 CB 1.340 32 residues pruned to eliminate duplicates Z: 21 24.762 2.054 0.467 0.800 0.950 0.800 CB 1.488 21 residues pruned to eliminate duplicates Z: 33 24.331 2.016 0.546 0.677 0.875 0.562 CB 1.341 33 residues pruned to eliminate duplicates Z: 15 22.373 2.092 0.641 0.780 1.000 0.786 CB 1.361 15 residues pruned to eliminate duplicates Z: 31 23.468 2.044 0.501 0.648 0.867 0.633 CB 1.404 31 residues pruned to eliminate duplicates Z: 34 27.875 2.060 0.390 0.699 0.970 0.606 CB 1.458 34 residues pruned to eliminate duplicates Z: 32 18.134 1.947 0.380 0.599 0.871 0.645 CB 1.267 32 residues pruned to eliminate duplicates Z: 22 24.121 1.993 0.560 0.750 0.905 0.667 CB 1.497 22 residues pruned to eliminate duplicates Z: 21 25.150 2.039 0.377 0.844 1.000 0.800 CB 1.490 21 residues pruned to eliminate duplicates Z: 34 28.595 2.030 0.626 0.730 0.909 0.636 CB 1.349 34 residues pruned to eliminate duplicates Z: 23 24.423 2.072 0.355 0.839 0.955 0.773 CB 1.450 23 residues pruned to eliminate duplicates Z: 20 24.647 2.087 0.613 0.835 1.000 0.789 CB 1.258 20 residues pruned to eliminate duplicates Z: 11 5.631 1.602 0.491 0.356 0.800 0.400 CB 1.088 11 residues pruned to eliminate duplicates Z: 13 7.489 1.634 0.663 0.429 0.833 0.333 N 1.028 13 residues pruned to eliminate duplicates Z: 7 4.918 1.804 0.537 0.348 0.667 0.500 N 1.280 7 residues pruned to eliminate duplicates Z: 6 7.377 1.760 0.563 0.811 0.800 0.600 CB 1.144 6 residues pruned to eliminate duplicates Z: 22 18.340 1.997 0.320 0.862 0.905 0.714 CB 1.232 22 residues pruned to eliminate duplicates Z: 10 8.456 1.896 0.510 0.647 0.778 0.222 CB 1.103 10 residues pruned to eliminate duplicates Z: 25 16.946 1.877 0.749 0.588 0.667 0.417 CB 1.453 25 residues pruned to eliminate duplicates Z: 23 29.122 2.032 0.746 0.782 0.909 0.545 CB 1.501 24 residues pruned to eliminate duplicates Z: 21 32.456 2.107 0.722 0.836 0.950 0.550 CB 1.575 21 residues pruned to eliminate duplicates Z: 22 27.667 2.052 0.647 0.813 0.952 0.619 CB 1.429 22 residues pruned to eliminate duplicates Z: 27 17.310 1.896 0.525 0.697 0.769 0.615 CB 1.275 27 residues pruned to eliminate duplicates Z: 18 17.479 1.904 0.785 0.731 0.765 0.529 CB 1.325 18 residues pruned to eliminate duplicates Z: 15 25.032 2.063 1.157 0.803 0.857 0.643 CB 1.346 15 residues pruned to eliminate duplicates Z: 39 23.796 2.037 0.508 0.651 0.763 0.316 CB 1.431 40 residues pruned to eliminate duplicates Z: 24 30.075 2.013 0.813 0.827 0.870 0.435 CB 1.489 24 residues pruned to eliminate duplicates Z: 17 16.782 1.967 0.671 0.697 0.812 0.562 CB 1.312 17 residues pruned to eliminate duplicates Z: 23 31.081 2.049 0.883 0.834 0.955 0.545 CB 1.349 23 residues pruned to eliminate duplicates Z: 15 25.023 2.049 0.772 0.838 1.000 0.571 CB 1.377 15 residues pruned to eliminate duplicates Z: 17 17.870 2.002 0.938 0.782 0.875 0.375 CB 1.027 17 residues pruned to eliminate duplicates Z: 21 34.621 2.088 0.841 0.850 0.950 0.350 CB 1.570 21 residues pruned to eliminate duplicates Z: 22 31.882 2.051 0.859 0.809 1.000 0.476 CB 1.394 22 residues pruned to eliminate duplicates Z: 22 31.820 2.062 0.778 0.833 0.952 0.476 CB 1.492 24 residues pruned to eliminate duplicates Z: 6 6.798 1.870 -0.086 0.634 1.000 0.600 O 1.569 6 residues pruned to eliminate duplicates Z: 11 5.749 1.996 -0.065 0.541 0.900 0.400 CB 1.039 11 residues pruned to eliminate duplicates Z: 8 5.736 1.986 -0.064 0.546 0.857 0.429 CB 1.300 8 residues pruned to eliminate duplicates Z: 20 7.158 1.886 0.127 0.376 0.789 0.368 CB 1.117 20 residues pruned to eliminate duplicates Z: 25 11.450 2.031 0.403 0.380 0.833 0.375 CB 1.119 25 residues pruned to eliminate duplicates Z: 16 11.914 2.069 0.363 0.566 0.933 0.467 CB 1.096 16 residues pruned to eliminate duplicates Z: 18 10.755 2.082 0.333 0.361 0.765 0.235 CB 1.428 15 residues pruned to eliminate duplicates Z: 6 2.533 1.837 0.214 0.365 0.600 0.400 N 0.978 6 residues pruned to eliminate duplicates Z: 29 11.799 1.920 0.458 0.335 0.786 0.357 CB 1.214 29 residues pruned to eliminate duplicates Z: 14 18.467 2.167 0.310 0.459 1.000 0.308 CB 1.882 18 residues pruned to eliminate duplicates Z: 6 10.675 2.264 0.429 0.294 1.000 0.200 N 1.858 6 residues pruned to eliminate duplicates Z: 15 14.962 2.078 0.317 0.487 0.929 0.500 CB 1.594 15 residues pruned to eliminate duplicates Z: 6 5.632 1.933 0.490 0.289 0.800 0.400 CB 1.385 6 residues pruned to eliminate duplicates Z: 13 13.982 1.892 0.305 0.768 1.000 0.583 CB 1.290 13 residues pruned to eliminate duplicates Z: 11 16.067 2.038 0.347 0.855 1.000 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 11 11.112 2.104 0.290 0.793 1.000 0.600 CB 1.001 11 residues pruned to eliminate duplicates Z: 13 13.762 1.899 0.587 0.685 1.000 0.583 CB 1.113 13 residues pruned to eliminate duplicates Z: 12 14.593 2.001 0.519 0.842 0.909 0.727 CB 1.186 12 residues pruned to eliminate duplicates Z: 12 10.505 2.004 0.440 0.799 1.000 0.636 CB 0.845 12 residues pruned to eliminate duplicates Z: 11 10.517 2.023 0.314 0.656 1.000 0.400 CB 1.082 11 residues pruned to eliminate duplicates Z: 9 13.037 2.114 0.431 0.768 0.875 0.625 CB 1.373 9 residues pruned to eliminate duplicates Z: 11 11.482 2.018 0.441 0.684 0.800 0.500 CB 1.318 11 residues pruned to eliminate duplicates Z: 14 10.345 1.938 0.466 0.641 0.923 0.231 CB 0.959 14 residues pruned to eliminate duplicates Z: 18 12.976 1.821 0.564 0.552 0.882 0.412 CB 1.191 11 residues pruned to eliminate duplicates Z: 16 9.411 1.786 0.467 0.651 0.867 0.600 CB 0.930 16 residues pruned to eliminate duplicates Z: 19 12.295 1.913 0.549 0.549 0.778 0.500 CB 1.199 27 residues pruned to eliminate duplicates Z: 9 5.184 1.632 0.634 0.386 0.625 0.375 CB 1.241 8 residues pruned to eliminate duplicates Z: 7 9.233 1.759 0.535 0.550 1.000 0.833 CB 1.331 8 residues pruned to eliminate duplicates Z: 8 9.721 1.939 -0.031 0.760 1.000 0.429 CB 1.552 8 residues pruned to eliminate duplicates Z: 6 9.906 2.006 0.623 0.693 0.800 0.600 N 1.426 6 residues pruned to eliminate duplicates Z: 10 7.966 1.693 0.534 0.701 0.889 0.556 CB 0.958 10 residues pruned to eliminate duplicates Z: 9 6.420 1.753 0.220 0.735 0.875 0.750 CB 0.982 8 residues pruned to eliminate duplicates Z: 7 3.736 1.792 0.724 0.656 0.667 0.667 CB 0.640 7 residues pruned to eliminate duplicates Z: 11 6.200 1.662 0.765 0.653 0.800 0.600 CB 0.725 9 residues pruned to eliminate duplicates Z: 6 7.398 1.729 0.302 0.553 1.000 0.600 CB 1.396 6 residues pruned to eliminate duplicates Z: 10 9.175 1.881 0.753 0.324 0.889 0.333 CB 1.266 10 residues pruned to eliminate duplicates Z: 6 11.646 2.099 0.611 0.485 1.000 0.600 CB 1.564 6 residues pruned to eliminate duplicates Z: 29 14.366 1.898 0.383 0.487 0.893 0.393 CB 1.174 32 residues pruned to eliminate duplicates Z: 12 20.077 1.999 0.399 0.815 1.000 0.727 CB 1.646 12 residues pruned to eliminate duplicates Z: 15 10.247 1.870 0.221 0.604 0.929 0.429 CB 1.170 15 residues pruned to eliminate duplicates Z: 8 11.686 1.962 0.400 0.752 0.857 0.857 CB 1.498 Z: 11 14.711 1.953 0.229 0.886 0.900 0.900 CA 1.553 19 residues pruned to eliminate duplicates Z: 7 5.816 1.836 0.370 0.546 0.667 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 11 10.642 2.028 0.304 0.801 0.800 0.700 CA 1.222 11 residues pruned to eliminate duplicates Z: 6 7.355 1.856 0.959 0.619 1.000 0.200 CA 0.809 6 residues pruned to eliminate duplicates Z: 7 5.332 1.539 0.537 0.633 1.000 0.167 CB 0.812 7 residues pruned to eliminate duplicates Z: 13 5.285 1.561 0.501 0.422 0.917 0.167 CB 0.771 13 residues pruned to eliminate duplicates Z: 10 5.522 1.555 0.432 0.521 0.889 0.667 CB 0.911 12 residues pruned to eliminate duplicates Z: 6 5.624 1.664 0.401 0.647 1.000 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 9 4.652 1.577 0.390 0.405 0.875 0.125 CB 0.948 9 residues pruned to eliminate duplicates Z: 15 4.926 1.587 0.403 0.289 0.786 0.357 CB 0.954 15 residues pruned to eliminate duplicates Z: 11 2.634 1.557 0.531 0.350 0.600 0.300 CB 0.685 11 residues pruned to eliminate duplicates Z: 12 4.271 1.593 0.506 0.318 0.818 0.182 CB 0.802 12 residues pruned to eliminate duplicates Z: 12 14.193 2.053 0.532 0.438 1.000 0.455 CB 1.450 12 residues pruned to eliminate duplicates 6 1.733 1.236 0.583 0.305 0.800 0.200 CB 0.615 ? Z: 6 8.996 1.906 0.680 0.317 1.000 0.600 CB 1.538 6 residues pruned to eliminate duplicates Z: 11 11.102 2.143 0.332 0.356 1.000 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 8 10.891 2.244 0.375 0.435 0.857 0.714 CB 1.665 8 residues pruned to eliminate duplicates Z: 14 14.629 2.062 0.390 0.424 1.000 0.538 CB 1.532 14 residues pruned to eliminate duplicates Z: 24 12.214 1.895 0.216 0.431 0.957 0.522 CB 1.241 21 residues pruned to eliminate duplicates Z: 6 4.179 1.914 0.078 0.316 1.000 0.400 CB 1.110 6 residues pruned to eliminate duplicates Z: 12 8.587 2.025 0.315 0.341 1.000 0.545 CB 1.156 12 residues pruned to eliminate duplicates Z: 22 10.524 1.958 0.317 0.290 0.905 0.381 CB 1.245 22 residues pruned to eliminate duplicates Z: 23 13.126 1.918 0.300 0.354 0.955 0.545 CB 1.377 23 residues pruned to eliminate duplicates Z: 20 9.941 1.973 0.115 0.355 0.895 0.632 CB 1.354 20 residues pruned to eliminate duplicates Z: 21 10.684 1.951 0.213 0.291 0.850 0.450 CB 1.502 21 residues pruned to eliminate duplicates Z: 8 3.027 1.560 0.213 0.305 0.857 0.286 CB 0.876 8 residues pruned to eliminate duplicates Z: 7 4.701 1.883 -0.002 0.413 1.000 0.333 CB 1.119 7 residues pruned to eliminate duplicates Z: 7 5.349 1.895 -0.054 0.468 1.000 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 11 7.307 1.622 0.346 0.521 0.900 0.500 CB 1.151 11 residues pruned to eliminate duplicates Z: 6 2.972 1.153 0.607 0.428 1.000 1.000 CA 0.772 7 residues pruned to eliminate duplicates Z: 6 11.784 2.167 1.005 0.881 0.800 0.800 CB 1.098 6 residues pruned to eliminate duplicates Z: 22 15.340 2.055 0.601 0.456 0.905 0.476 CB 1.176 22 residues pruned to eliminate duplicates Z: 14 13.196 2.168 0.499 0.590 0.923 0.692 CB 1.119 14 residues pruned to eliminate duplicates Z: 10 16.039 2.334 0.737 0.849 1.000 0.778 CB 0.978 11 residues pruned to eliminate duplicates Z: 10 16.394 2.317 0.696 0.880 1.000 0.778 CB 1.008 10 residues pruned to eliminate duplicates Z: 12 13.725 2.262 0.589 0.699 0.909 0.727 CB 1.056 12 residues pruned to eliminate duplicates Z: 8 6.559 2.166 0.551 0.324 0.857 0.571 CB 1.045 8 residues pruned to eliminate duplicates Z: 10 9.307 2.232 0.820 0.341 1.000 0.444 CB 0.908 10 residues pruned to eliminate duplicates Z: 10 6.273 2.191 0.630 0.321 0.889 0.444 CB 0.803 10 residues pruned to eliminate duplicates Z: 24 8.744 2.024 0.414 0.313 0.870 0.435 CB 0.901 24 residues pruned to eliminate duplicates Z: 23 11.120 2.123 0.530 0.344 0.864 0.500 CB 1.001 23 residues pruned to eliminate duplicates Z: 22 12.372 2.150 0.509 0.375 0.905 0.333 CB 1.051 22 residues pruned to eliminate duplicates Z: 11 8.109 2.099 0.181 0.388 1.000 0.100 CB 1.165 11 residues pruned to eliminate duplicates Z: 12 6.793 2.119 0.484 0.292 0.818 0.182 CB 1.006 12 residues pruned to eliminate duplicates Z: 20 12.584 2.127 0.552 0.366 0.947 0.526 CB 1.066 20 residues pruned to eliminate duplicates Z: 11 9.132 2.098 0.427 0.500 1.000 0.300 CB 0.965 11 residues pruned to eliminate duplicates Z: 8 12.477 2.276 0.457 0.484 1.000 0.429 CB 1.445 8 residues pruned to eliminate duplicates Z: 9 13.589 2.267 0.667 0.467 1.000 0.375 CB 1.315 9 residues pruned to eliminate duplicates Z: 22 11.088 2.100 0.504 0.376 0.905 0.381 CB 0.966 22 residues pruned to eliminate duplicates Z: 20 7.622 2.065 0.465 0.240 0.737 0.368 CB 1.060 20 residues pruned to eliminate duplicates Z: 22 14.754 2.180 0.490 0.442 0.857 0.429 CB 1.228 22 residues pruned to eliminate duplicates Z: 9 5.816 2.100 0.458 0.218 0.625 0.250 CB 1.495 9 residues pruned to eliminate duplicates Z: 11 4.989 1.862 0.180 0.328 0.700 0.400 CB 1.238 11 residues pruned to eliminate duplicates Z: 11 7.531 1.883 0.281 0.315 0.900 0.400 CB 1.347 10 residues pruned to eliminate duplicates Z: 7 4.079 1.646 0.555 0.284 0.667 0.500 N 1.245 7 residues pruned to eliminate duplicates Z: 6 3.941 1.975 0.104 0.500 0.600 0.400 N 1.348 6 residues pruned to eliminate duplicates Z: 10 7.499 1.924 0.246 0.340 0.889 0.333 N 1.397 11 residues pruned to eliminate duplicates Z: 9 7.547 1.563 0.651 0.649 0.875 0.750 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 10.761 1.661 0.596 0.771 0.875 0.750 O 1.291 12 residues pruned to eliminate duplicates Z: 9 11.294 1.619 0.772 0.860 1.000 0.750 CB 1.024 9 residues pruned to eliminate duplicates Z: 8 5.913 1.642 -0.035 0.785 1.000 0.714 CB 1.097 8 residues pruned to eliminate duplicates Z: 13 10.300 1.790 0.545 0.426 0.917 0.583 CB 1.267 10 residues pruned to eliminate duplicates Z: 7 10.066 1.809 0.478 0.749 1.000 0.833 CB 1.231 7 residues pruned to eliminate duplicates Z: 11 8.196 1.905 0.509 0.439 0.700 0.200 CB 1.373 11 residues pruned to eliminate duplicates Z: 13 7.806 1.782 0.502 0.363 0.750 0.167 CB 1.301 12 residues pruned to eliminate duplicates Z: 6 5.611 1.749 0.447 0.266 1.000 0.000 CA 1.294 7 residues pruned to eliminate duplicates Z: 16 5.819 1.645 0.437 0.246 0.733 0.400 CB 1.162 16 residues pruned to eliminate duplicates Z: 9 7.579 2.007 0.434 0.283 0.750 0.250 N 1.586 9 residues pruned to eliminate duplicates 374 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 8 E: 7 F: 19 G: 11 H: 35 I: 13 J: 17 K: 14 L: 7 M: 15 N: 35 O: 41 P: 12 Q: 33 R: 11 S: 23 T: 29 U: 9 V: 12 CC for partial structure against native data = 18.77 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.585, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.720 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.726, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.722, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.718, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.713, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3364 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 672 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 29.346 2.059 0.564 0.853 0.957 0.870 CB 1.468 B: 9 8.866 2.077 0.165 0.489 0.875 0.750 CA 1.497 C: 26 27.758 1.961 0.742 0.825 0.920 0.680 CB 1.332 25 residues pruned to eliminate duplicates D: 25 24.285 2.054 0.292 0.826 0.958 0.708 CB 1.469 25 residues pruned to eliminate duplicates E: 8 7.426 2.136 0.063 0.450 1.000 0.571 CB 1.301 8 residues pruned to eliminate duplicates F: 20 28.492 2.053 0.640 0.823 0.947 0.526 CB 1.548 G: 7 8.696 2.025 0.689 0.770 0.833 0.500 CB 0.980 H: 10 6.187 1.863 0.618 0.790 0.889 0.778 CB 0.596 10 residues pruned to eliminate duplicates I: 6 8.299 2.064 0.286 0.678 1.000 0.600 CB 1.187 J: 8 8.216 1.959 0.577 0.740 0.857 0.714 CB 0.946 K: 10 11.101 1.975 0.731 0.909 0.889 0.889 CB 0.864 L: 11 6.130 1.991 0.438 0.417 0.600 0.200 CB 1.231 M: 20 18.306 1.973 0.388 0.786 0.895 0.632 CB 1.333 20 residues pruned to eliminate duplicates N: 18 9.102 2.005 0.300 0.464 0.765 0.647 CB 1.149 O: 22 22.122 1.974 0.379 0.893 1.000 0.857 CB 1.273 22 residues pruned to eliminate duplicates P: 20 13.785 2.174 0.546 0.417 0.947 0.579 CB 1.083 Q: 6 6.418 1.690 0.632 0.615 0.800 0.800 N 1.167 R: 7 4.023 1.629 0.717 0.299 0.667 0.333 CB 1.103 S: 11 11.152 2.005 0.435 0.692 0.800 0.800 CB 1.284 T: 10 7.751 1.955 0.355 0.784 0.667 0.444 CB 1.139 6 1.640 1.659 0.233 0.520 0.600 0.400 CB 0.586 ? U: 9 9.534 1.926 0.049 0.607 1.000 0.875 CB 1.506 V: 17 16.036 1.981 0.569 0.539 0.938 0.562 CB 1.324 8 residues pruned to eliminate duplicates W: 24 24.759 2.036 0.337 0.807 1.000 0.652 CB 1.451 24 residues pruned to eliminate duplicates X: 22 29.373 2.092 0.636 0.911 1.000 0.952 CB 1.327 22 residues pruned to eliminate duplicates Y: 21 22.628 1.980 0.423 0.805 0.950 0.850 CB 1.449 21 residues pruned to eliminate duplicates Z: 12 8.432 1.647 0.418 0.454 0.909 0.545 CB 1.255 Z: 15 16.178 2.139 0.481 0.571 0.929 0.571 CB 1.373 16 residues pruned to eliminate duplicates Z: 23 12.921 1.919 0.346 0.573 0.864 0.591 CB 1.151 18 residues pruned to eliminate duplicates Z: 11 12.020 2.009 0.402 0.717 0.900 0.500 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 12.381 1.878 0.217 0.785 1.000 0.600 CB 1.333 11 residues pruned to eliminate duplicates Z: 16 10.448 2.000 0.262 0.517 0.867 0.533 CB 1.213 16 residues pruned to eliminate duplicates Z: 17 23.051 2.168 0.348 0.835 1.000 0.750 CB 1.478 17 residues pruned to eliminate duplicates Z: 8 11.303 2.279 0.301 0.467 1.000 0.714 CB 1.490 9 residues pruned to eliminate duplicates Z: 13 4.148 1.611 0.311 0.270 0.667 0.417 O 1.104 Z: 12 5.446 1.894 0.314 0.797 0.909 0.909 CB 0.560 Z: 10 9.346 1.975 0.166 0.531 0.889 0.444 CB 1.475 Z: 26 24.996 1.795 0.552 0.869 0.960 0.720 CB 1.366 24 residues pruned to eliminate duplicates Z: 10 14.776 2.225 0.160 0.528 1.000 0.556 O 1.855 Z: 17 22.778 2.059 0.485 0.834 0.938 0.750 CB 1.489 19 residues pruned to eliminate duplicates Z: 8 5.223 1.619 0.199 0.648 0.857 0.857 CB 1.034 Z: 10 12.127 1.993 0.337 0.821 0.889 0.778 CB 1.292 Z: 6 5.545 1.732 0.262 0.509 0.800 0.400 CA 1.406 Z: 6 2.362 1.837 0.474 0.298 0.400 0.400 CB 1.223 6 residues pruned to eliminate duplicates Z: 9 5.286 1.659 0.328 0.361 0.750 0.375 CB 1.314 Z: 8 9.343 1.577 0.348 0.809 1.000 0.571 N 1.268 Z: 6 9.218 1.954 0.240 0.776 1.000 0.600 CB 1.334 Z: 6 5.695 1.748 0.143 0.480 1.000 0.800 CB 1.301 7 residues pruned to eliminate duplicates 6 1.609 1.684 0.095 0.394 0.400 0.400 CB 1.092 ? Z: 9 17.032 1.867 1.070 0.837 1.000 0.750 CB 1.165 9 residues pruned to eliminate duplicates Z: 22 18.127 2.001 0.130 0.853 0.952 0.762 CB 1.357 22 residues pruned to eliminate duplicates Z: 6 2.431 2.055 0.366 0.747 0.800 0.400 CB 0.388 6 residues pruned to eliminate duplicates Z: 11 8.846 2.167 0.600 0.392 0.900 0.700 CB 1.004 9 residues pruned to eliminate duplicates Z: 29 8.932 1.797 0.404 0.351 0.786 0.500 CB 1.000 29 residues pruned to eliminate duplicates Z: 10 8.840 2.020 0.016 0.725 1.000 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 20 11.045 2.142 0.558 0.304 0.947 0.421 CB 0.996 21 residues pruned to eliminate duplicates Z: 10 11.791 1.781 0.480 0.799 1.000 0.889 CA 1.148 10 residues pruned to eliminate duplicates Z: 9 7.903 1.821 0.337 0.827 0.875 0.750 CB 0.989 Z: 11 8.543 1.739 0.383 0.779 0.900 0.600 CB 0.976 Z: 12 18.595 1.966 0.368 0.864 1.000 0.636 CB 1.528 12 residues pruned to eliminate duplicates Z: 11 8.184 1.700 0.409 0.770 0.900 0.400 CB 0.945 11 residues pruned to eliminate duplicates Z: 6 4.143 1.697 0.287 0.438 0.800 0.400 O 1.130 Z: 21 11.614 1.946 0.292 0.423 0.850 0.550 CB 1.317 24 residues pruned to eliminate duplicates Z: 12 7.045 1.665 0.619 0.538 0.727 0.364 CB 1.043 10 residues pruned to eliminate duplicates Z: 12 8.331 1.742 0.332 0.482 0.818 0.545 CB 1.347 11 residues pruned to eliminate duplicates Z: 9 11.310 1.905 0.759 0.807 0.750 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 11 15.534 1.809 0.788 0.832 0.900 0.900 CB 1.266 9 residues pruned to eliminate duplicates Z: 11 9.521 1.604 0.457 0.801 0.900 0.500 CB 1.100 Z: 6 4.299 1.727 0.641 0.413 0.600 0.600 CB 1.239 Z: 9 3.724 1.825 0.730 0.698 0.750 0.500 CB 0.464 Z: 6 8.726 1.972 0.174 0.642 1.000 0.800 CB 1.476 6 residues pruned to eliminate duplicates Z: 6 2.063 1.729 0.039 0.299 0.600 0.400 CB 1.071 Z: 9 4.184 1.626 -0.067 0.782 1.000 0.750 CB 0.761 Z: 9 4.746 1.644 0.540 0.239 0.875 0.625 C 1.025 Z: 7 7.476 1.340 0.956 0.671 1.000 0.333 N 0.995 Z: 7 3.541 1.751 0.752 0.325 0.667 0.667 CB 0.857 Z: 6 4.704 1.702 0.236 0.422 0.800 0.400 CB 1.356 6 residues pruned to eliminate duplicates Z: 8 7.992 1.969 0.100 0.861 1.000 0.714 CB 1.026 5 residues pruned to eliminate duplicates Z: 23 25.219 1.929 0.793 0.852 0.909 0.591 CB 1.265 24 residues pruned to eliminate duplicates Z: 8 6.693 1.797 -0.005 0.659 0.857 0.571 CB 1.425 8 residues pruned to eliminate duplicates Z: 7 6.364 1.664 0.399 0.781 0.833 0.667 CB 1.046 Z: 13 7.470 1.559 0.415 0.496 0.917 0.667 CB 1.070 8 residues pruned to eliminate duplicates Z: 6 8.659 1.805 0.800 0.710 0.800 0.600 CB 1.231 6 residues pruned to eliminate duplicates Z: 15 3.468 1.702 0.217 0.164 0.571 0.286 CB 1.180 15 residues pruned to eliminate duplicates Z: 22 25.850 2.086 0.502 0.794 0.905 0.714 CB 1.538 22 residues pruned to eliminate duplicates Z: 11 7.418 1.828 0.171 0.524 0.900 0.500 CB 1.190 9 residues pruned to eliminate duplicates Z: 8 12.697 1.868 0.584 0.900 1.000 1.000 CB 1.158 11 residues pruned to eliminate duplicates Z: 7 5.186 1.690 0.743 0.346 0.833 0.333 CB 1.020 5 residues pruned to eliminate duplicates Z: 8 5.986 1.930 0.837 0.636 0.857 0.571 CB 0.655 7 residues pruned to eliminate duplicates Z: 14 12.600 1.692 0.386 0.635 1.000 0.615 CB 1.313 19 residues pruned to eliminate duplicates Z: 14 12.142 1.689 0.336 0.646 1.000 0.692 CB 1.303 12 residues pruned to eliminate duplicates Z: 6 2.813 1.759 0.579 0.558 1.000 0.600 CB 0.428 Z: 9 9.608 1.933 0.518 0.476 0.875 0.750 CA 1.355 9 residues pruned to eliminate duplicates Z: 7 6.054 1.550 0.505 0.443 0.833 0.667 CA 1.348 8 residues pruned to eliminate duplicates Z: 10 8.831 1.979 0.192 0.471 0.889 0.667 CB 1.446 10 residues pruned to eliminate duplicates Z: 10 6.598 1.954 0.166 0.437 0.778 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 11 4.252 1.618 0.095 0.327 0.700 0.500 CB 1.310 Z: 6 2.302 1.865 0.125 0.440 1.000 0.600 CB 0.522 Z: 9 10.191 2.010 0.154 0.585 1.000 0.750 CB 1.433 9 residues pruned to eliminate duplicates Z: 7 17.399 2.076 0.797 0.851 1.000 0.500 CB 1.410 7 residues pruned to eliminate duplicates Z: 10 6.430 1.700 0.515 0.361 0.889 0.444 N 1.088 Z: 12 14.348 1.762 0.690 0.773 1.000 0.727 CB 1.142 8 residues pruned to eliminate duplicates Z: 8 13.424 1.955 0.310 0.855 1.000 1.000 CB 1.462 8 residues pruned to eliminate duplicates Z: 7 8.501 1.622 0.219 0.763 1.000 0.833 N 1.391 7 residues pruned to eliminate duplicates Z: 8 3.006 1.487 0.459 0.225 0.714 0.286 CB 1.011 Z: 6 5.709 1.873 0.536 0.499 0.800 0.600 CB 1.110 Z: 6 4.483 1.987 0.606 0.593 0.800 0.400 CB 0.719 6 residues pruned to eliminate duplicates Z: 12 7.463 1.712 0.366 0.470 0.818 0.091 N 1.213 12 residues pruned to eliminate duplicates Z: 13 5.668 1.879 0.254 0.299 0.750 0.417 CB 1.158 13 residues pruned to eliminate duplicates Z: 22 27.356 2.051 0.522 0.910 1.000 0.905 CB 1.356 22 residues pruned to eliminate duplicates Z: 8 2.925 1.384 1.048 0.199 0.571 0.429 CB 0.976 8 residues pruned to eliminate duplicates Z: 12 10.325 1.856 0.424 0.754 0.818 0.636 CB 1.148 16 residues pruned to eliminate duplicates Z: 14 8.422 1.824 0.734 0.527 0.846 0.538 CB 0.850 12 residues pruned to eliminate duplicates Z: 11 14.101 1.900 0.452 0.763 1.000 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 9 11.676 2.300 0.525 0.875 0.875 0.875 CB 0.978 26 residues pruned to eliminate duplicates Z: 10 10.127 1.719 0.386 0.707 1.000 0.778 CB 1.174 10 residues pruned to eliminate duplicates Z: 11 7.965 1.562 0.088 0.837 0.900 0.900 CB 1.232 11 residues pruned to eliminate duplicates Z: 11 8.779 1.838 0.795 0.814 0.900 0.700 CB 0.711 27 residues pruned to eliminate duplicates Z: 20 22.899 2.069 0.683 0.814 0.895 0.684 CB 1.283 20 residues pruned to eliminate duplicates Z: 10 5.746 1.581 0.200 0.714 0.778 0.444 CB 1.069 10 residues pruned to eliminate duplicates Z: 6 9.161 1.927 1.401 0.418 0.800 0.400 CA 1.206 Z: 10 5.637 1.679 0.716 0.222 0.667 0.444 CB 1.354 7 residues pruned to eliminate duplicates Z: 13 11.102 1.820 0.539 0.499 0.833 0.500 CB 1.374 13 residues pruned to eliminate duplicates Z: 25 25.802 1.982 0.423 0.833 0.958 0.750 CB 1.461 25 residues pruned to eliminate duplicates 6 1.255 1.061 0.957 0.298 0.600 0.400 N 0.564 ? Z: 8 4.925 1.898 0.279 0.421 0.714 0.571 CB 1.167 Z: 10 11.148 1.792 0.566 0.845 0.889 0.556 CB 1.108 10 residues pruned to eliminate duplicates 6 1.685 1.246 0.044 0.561 0.800 0.400 CB 0.683 ? Z: 12 4.735 1.632 0.129 0.360 0.818 0.364 CB 1.100 8 residues pruned to eliminate duplicates Z: 11 10.774 1.937 0.241 0.575 0.900 0.500 CB 1.465 11 residues pruned to eliminate duplicates Z: 8 7.560 1.975 0.148 0.501 0.857 0.714 CB 1.469 8 residues pruned to eliminate duplicates Z: 6 3.114 1.387 0.280 0.461 0.800 0.400 CB 1.020 6 residues pruned to eliminate duplicates Z: 14 16.776 1.949 0.339 0.720 1.000 0.615 CB 1.461 14 residues pruned to eliminate duplicates Z: 8 10.268 1.843 0.357 0.807 1.000 0.857 CB 1.188 8 residues pruned to eliminate duplicates Z: 14 9.028 1.627 0.419 0.568 0.923 0.692 CB 1.101 14 residues pruned to eliminate duplicates Z: 9 10.047 2.195 0.890 0.885 0.875 0.750 CB 0.707 9 residues pruned to eliminate duplicates Z: 24 31.353 2.061 0.605 0.871 0.957 0.870 CB 1.507 24 residues pruned to eliminate duplicates Z: 8 2.494 1.374 0.478 0.378 0.571 0.286 O 0.926 Z: 11 14.420 2.042 0.536 0.914 1.000 0.900 CB 1.028 11 residues pruned to eliminate duplicates Z: 9 2.753 1.681 -0.002 0.437 0.750 0.625 CB 0.825 Z: 12 17.456 1.968 0.377 0.855 1.000 0.818 CB 1.433 12 residues pruned to eliminate duplicates Z: 8 3.881 1.832 -0.089 0.462 0.857 0.571 CB 1.066 8 residues pruned to eliminate duplicates Z: 11 10.851 1.608 0.379 0.831 1.000 0.700 CB 1.162 10 residues pruned to eliminate duplicates Z: 7 7.640 1.540 0.404 0.744 1.000 0.500 N 1.160 Z: 7 4.176 1.747 -0.357 0.699 1.000 0.833 CB 1.265 6 residues pruned to eliminate duplicates Z: 23 25.718 2.032 0.536 0.869 1.000 0.909 CB 1.284 23 residues pruned to eliminate duplicates Z: 9 2.050 1.427 0.219 0.238 0.625 0.375 CB 0.903 Z: 6 3.068 1.736 0.305 0.621 0.600 0.600 CB 0.900 6 1.393 1.533 0.053 0.147 0.600 0.400 CB 0.995 ? Z: 7 3.082 1.551 0.570 0.762 0.833 0.500 CB 0.491 Z: 6 5.211 1.654 0.101 0.539 1.000 0.400 N 1.232 Z: 11 5.056 1.447 0.517 0.579 0.800 0.700 CB 0.844 Z: 14 3.659 1.697 0.407 0.097 0.615 0.231 CB 1.157 8 residues pruned to eliminate duplicates Z: 12 3.024 1.699 0.569 0.167 0.545 0.273 CB 0.940 Z: 6 3.132 1.529 0.029 0.531 1.000 0.600 CB 0.864 Z: 7 5.542 1.509 0.475 0.801 0.833 0.167 CB 0.938 4 residues pruned to eliminate duplicates Z: 6 6.112 1.995 0.083 0.628 1.000 0.400 CB 1.122 6 residues pruned to eliminate duplicates Z: 10 7.277 1.670 0.057 0.796 1.000 0.778 CB 1.060 10 residues pruned to eliminate duplicates Z: 9 7.764 2.019 0.297 0.499 0.875 0.625 CB 1.198 Z: 11 8.157 1.728 0.353 0.461 0.900 0.500 N 1.277 11 residues pruned to eliminate duplicates Z: 11 15.343 1.653 0.887 0.872 0.900 0.600 N 1.260 11 residues pruned to eliminate duplicates Z: 18 22.785 2.080 0.501 0.736 0.941 0.824 CB 1.521 23 residues pruned to eliminate duplicates Z: 7 6.787 1.540 0.544 0.773 0.833 0.833 CB 1.098 Z: 8 2.204 1.422 -0.043 0.339 0.714 0.429 N 1.022 4 residues pruned to eliminate duplicates Z: 6 3.276 1.478 -0.093 0.845 1.000 0.600 CB 0.813 Z: 10 4.066 1.692 0.233 0.477 0.667 0.556 CB 0.997 10 residues pruned to eliminate duplicates Z: 6 2.478 1.073 0.829 0.695 1.000 0.400 CB 0.473 Z: 9 6.014 1.792 0.742 0.282 0.750 0.375 N 1.162 18 residues pruned to eliminate duplicates Z: 8 3.085 1.592 0.048 0.426 0.714 0.429 N 1.057 Z: 15 10.830 1.926 0.695 0.883 1.000 0.929 CB 0.641 18 residues pruned to eliminate duplicates Z: 8 7.792 1.890 0.372 0.753 0.857 0.429 CB 1.057 8 residues pruned to eliminate duplicates Z: 6 4.449 1.783 0.096 0.373 1.000 0.200 N 1.166 Z: 12 2.676 1.544 0.466 0.304 0.545 0.182 CB 0.812 Z: 8 7.637 2.036 0.176 0.565 0.857 0.429 CB 1.321 8 residues pruned to eliminate duplicates Z: 10 9.233 1.859 0.415 0.833 0.889 0.667 CB 0.988 10 residues pruned to eliminate duplicates Z: 9 3.097 1.685 0.293 0.765 0.625 0.250 CB 0.636 9 residues pruned to eliminate duplicates Z: 10 11.673 2.009 0.401 0.557 1.000 0.667 CB 1.307 10 residues pruned to eliminate duplicates Z: 7 7.204 1.497 0.828 0.439 0.833 0.667 O 1.374 Z: 6 2.596 1.069 0.676 0.589 0.800 0.600 N 0.743 Z: 9 3.379 1.823 0.864 0.279 0.375 0.250 CB 1.203 10 residues pruned to eliminate duplicates Z: 22 29.129 1.975 0.733 0.872 1.000 0.667 CB 1.354 22 residues pruned to eliminate duplicates Z: 6 4.391 1.594 0.508 0.585 0.800 0.600 CB 0.941 Z: 18 12.218 2.006 0.339 0.507 0.824 0.529 CB 1.329 19 residues pruned to eliminate duplicates Z: 9 8.831 1.677 0.450 0.802 1.000 0.750 CB 0.986 Z: 9 5.031 1.436 0.460 0.423 0.875 0.625 N 1.050 Z: 8 3.148 1.237 0.418 0.370 0.714 0.286 N 1.092 8 residues pruned to eliminate duplicates Z: 15 5.948 1.990 0.296 0.314 0.571 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 9 4.969 1.772 -0.102 0.412 1.000 0.250 CB 1.210 14 residues pruned to eliminate duplicates Z: 10 2.935 1.298 0.319 0.395 0.889 0.333 CB 0.718 Z: 6 3.188 1.715 0.122 0.294 0.800 0.600 CB 1.166 Z: 6 3.701 1.465 0.398 0.403 0.800 0.600 CB 1.118 Z: 8 3.141 1.680 -0.127 0.429 0.714 0.429 CB 1.220 6 1.716 1.796 0.095 0.496 1.000 0.800 CB 0.392 ? Z: 6 5.093 1.449 0.287 0.803 1.000 0.400 N 0.937 Z: 8 3.034 1.545 0.636 0.231 0.571 0.286 N 1.086 Z: 9 3.594 1.748 0.278 0.239 0.625 0.375 N 1.231 9 residues pruned to eliminate duplicates Z: 9 3.636 1.316 0.251 0.609 0.750 0.500 CB 0.940 Z: 8 3.951 1.761 0.079 0.506 0.857 0.571 CB 0.911 7 1.587 1.631 -0.098 0.292 0.500 0.500 CB 1.112 ? 8 1.838 1.395 0.472 0.349 0.857 0.429 CB 0.465 ? Z: 6 2.301 1.450 0.265 0.332 0.600 0.400 CB 1.124 Z: 12 4.572 1.464 0.428 0.263 0.909 0.455 CB 0.950 Z: 6 4.410 1.338 0.266 0.810 1.000 1.000 C 0.889 Z: 13 13.194 1.672 0.428 0.766 1.000 0.667 CB 1.259 13 residues pruned to eliminate duplicates Z: 10 5.562 1.800 0.633 0.332 0.667 0.444 N 1.137 Z: 10 7.420 1.918 0.797 0.476 0.667 0.333 CB 1.103 10 residues pruned to eliminate duplicates Z: 9 2.404 1.529 0.352 0.237 0.750 0.375 CB 0.744 Z: 6 5.526 1.870 -0.006 0.727 0.800 0.600 CB 1.354 6 residues pruned to eliminate duplicates Z: 10 14.664 1.846 0.635 0.801 1.000 0.667 CB 1.245 12 residues pruned to eliminate duplicates Z: 9 6.267 1.866 0.376 0.409 0.750 0.750 CB 1.265 Z: 24 28.332 2.063 0.489 0.858 0.957 0.826 CB 1.480 24 residues pruned to eliminate duplicates Z: 6 4.980 1.512 0.197 0.536 1.000 0.800 N 1.187 Z: 6 4.109 1.374 0.582 0.828 0.800 0.600 O 0.796 Z: 7 3.496 1.546 0.177 0.430 0.833 0.500 CB 1.012 Z: 9 6.483 1.647 0.406 0.529 0.875 0.500 CB 1.099 Z: 7 6.029 1.831 0.788 0.771 1.000 0.833 CB 0.592 Z: 12 12.645 1.831 0.575 0.480 1.000 0.727 N 1.349 12 residues pruned to eliminate duplicates Z: 9 2.466 1.482 0.076 0.149 0.750 0.375 CB 1.123 Z: 9 5.046 1.491 0.640 0.347 0.750 0.375 CB 1.150 Using tripeptides from previous cycle as seeds Z: 7 2.728 1.507 0.255 0.248 0.667 0.333 CB 1.181 Z: 6 2.442 1.233 1.019 0.299 0.800 0.400 CB 0.686 Z: 6 2.191 1.569 0.185 0.171 0.800 0.600 CB 0.982 5 residues pruned to eliminate duplicates Z: 6 4.427 1.442 0.820 0.461 0.800 0.600 CA 0.981 6 residues pruned to eliminate duplicates Z: 13 8.237 1.746 0.616 0.435 0.750 0.417 CB 1.201 12 residues pruned to eliminate duplicates Z: 17 19.067 1.759 0.372 0.852 1.000 0.688 CB 1.460 10 residues pruned to eliminate duplicates Z: 13 12.724 1.638 0.549 0.739 1.000 0.833 CB 1.168 13 residues pruned to eliminate duplicates Z: 17 6.192 1.545 0.337 0.431 0.750 0.438 N 1.073 17 residues pruned to eliminate duplicates Z: 14 14.055 1.734 0.372 0.759 1.000 0.846 CB 1.301 14 residues pruned to eliminate duplicates Z: 18 14.627 1.749 0.287 0.859 0.941 0.765 CB 1.232 18 residues pruned to eliminate duplicates Z: 16 13.193 1.708 0.671 0.608 0.867 0.467 CB 1.243 16 residues pruned to eliminate duplicates Z: 11 12.447 1.838 0.606 0.715 1.000 0.600 CB 1.098 11 residues pruned to eliminate duplicates Z: 8 5.416 1.742 0.430 0.242 0.857 0.286 CB 1.293 8 residues pruned to eliminate duplicates Z: 12 7.817 1.709 0.632 0.592 0.818 0.364 CB 0.946 12 residues pruned to eliminate duplicates Z: 11 9.341 1.752 0.531 0.669 0.900 0.500 CB 1.047 11 residues pruned to eliminate duplicates Z: 10 9.886 1.816 0.582 0.650 0.889 0.333 CB 1.122 10 residues pruned to eliminate duplicates Z: 12 11.041 1.799 0.474 0.715 0.909 0.273 CB 1.137 12 residues pruned to eliminate duplicates Z: 19 13.568 1.745 0.467 0.803 0.889 0.500 CB 1.078 19 residues pruned to eliminate duplicates Z: 12 9.660 1.795 0.444 0.778 0.909 0.545 CB 0.967 12 residues pruned to eliminate duplicates Z: 13 7.329 1.761 0.297 0.753 0.833 0.750 CB 0.886 13 residues pruned to eliminate duplicates Z: 13 11.941 1.735 0.629 0.752 0.917 0.333 CB 1.062 11 residues pruned to eliminate duplicates Z: 6 4.513 1.550 0.463 0.265 1.000 0.200 O 1.163 Z: 6 3.229 1.612 0.383 0.499 0.600 0.400 CA 1.081 Z: 8 3.273 1.712 0.434 0.511 0.571 0.143 CB 0.872 8 residues pruned to eliminate duplicates Z: 29 11.471 1.791 0.430 0.382 0.786 0.357 CB 1.221 44 residues pruned to eliminate duplicates Z: 6 3.356 2.075 -0.134 0.439 1.000 0.400 CB 0.888 6 residues pruned to eliminate duplicates Z: 20 15.333 1.916 0.380 0.513 0.947 0.632 CB 1.387 19 residues pruned to eliminate duplicates Z: 6 11.193 1.824 1.120 0.608 1.000 0.800 CA 1.168 6 residues pruned to eliminate duplicates Z: 16 12.088 2.019 0.260 0.561 0.867 0.667 CB 1.335 16 residues pruned to eliminate duplicates Z: 15 10.655 1.935 0.258 0.554 0.857 0.571 CB 1.295 15 residues pruned to eliminate duplicates Z: 21 13.519 1.977 0.246 0.526 0.950 0.700 CB 1.259 21 residues pruned to eliminate duplicates Z: 18 10.581 1.970 0.280 0.523 0.824 0.529 CB 1.208 18 residues pruned to eliminate duplicates Z: 19 11.479 1.945 0.302 0.512 0.889 0.556 CB 1.187 19 residues pruned to eliminate duplicates Z: 26 10.556 1.919 0.375 0.454 0.800 0.400 CB 1.048 26 residues pruned to eliminate duplicates Z: 19 11.904 1.981 0.325 0.490 0.889 0.500 CB 1.214 19 residues pruned to eliminate duplicates Z: 17 12.702 2.007 0.362 0.558 0.812 0.688 CB 1.351 17 residues pruned to eliminate duplicates Z: 19 11.876 1.954 0.294 0.468 0.889 0.667 CB 1.287 19 residues pruned to eliminate duplicates Z: 26 12.280 1.870 0.436 0.428 0.800 0.440 CB 1.231 26 residues pruned to eliminate duplicates 6 1.024 1.339 -0.090 0.210 0.600 0.400 CA 0.882 ? Z: 20 9.694 1.868 0.230 0.436 0.842 0.579 CB 1.228 20 residues pruned to eliminate duplicates Z: 13 6.876 1.497 0.507 0.418 0.833 0.750 N 1.149 Z: 6 2.297 1.310 0.101 0.401 0.800 0.200 CB 0.989 6 residues pruned to eliminate duplicates Z: 10 5.145 1.657 0.261 0.317 0.778 0.333 CB 1.292 9 residues pruned to eliminate duplicates Z: 6 4.067 1.421 0.469 0.276 1.000 0.400 CA 1.123 6 residues pruned to eliminate duplicates Z: 8 3.558 1.614 0.205 0.200 0.857 0.286 N 1.153 8 residues pruned to eliminate duplicates Z: 8 6.638 1.758 0.349 0.507 0.714 0.571 CB 1.471 8 residues pruned to eliminate duplicates Z: 8 8.124 1.779 0.324 0.512 0.857 0.429 CB 1.503 8 residues pruned to eliminate duplicates Z: 8 8.379 1.731 0.371 0.602 0.857 0.571 N 1.412 8 residues pruned to eliminate duplicates Z: 11 7.528 1.716 0.367 0.446 0.800 0.400 CB 1.340 11 residues pruned to eliminate duplicates Z: 6 3.645 1.739 0.049 0.450 1.000 0.400 CB 0.941 Z: 7 2.622 1.652 0.036 0.386 0.833 0.333 CB 0.848 6 residues pruned to eliminate duplicates Z: 7 4.910 1.645 0.249 0.517 1.000 0.333 CB 0.960 7 residues pruned to eliminate duplicates Z: 18 11.577 1.702 0.306 0.622 1.000 0.647 CB 1.126 21 residues pruned to eliminate duplicates Z: 14 11.102 1.689 0.554 0.767 0.923 0.462 CB 1.003 8 residues pruned to eliminate duplicates Z: 13 7.673 1.659 0.103 0.864 1.000 0.917 CB 0.888 13 residues pruned to eliminate duplicates Z: 11 8.622 1.566 0.464 0.717 0.800 0.200 CB 1.221 13 residues pruned to eliminate duplicates Z: 14 7.922 1.711 -0.020 0.724 0.923 0.615 CB 1.159 12 residues pruned to eliminate duplicates Z: 15 12.230 1.530 0.479 0.778 0.929 0.643 CB 1.218 14 residues pruned to eliminate duplicates Z: 8 10.509 1.788 0.435 0.789 0.857 0.714 N 1.401 8 residues pruned to eliminate duplicates Z: 9 10.400 1.974 0.434 0.580 1.000 0.625 CB 1.202 11 residues pruned to eliminate duplicates Z: 6 9.961 2.100 0.283 0.652 1.000 0.400 CB 1.435 6 residues pruned to eliminate duplicates Z: 10 7.289 1.919 0.417 0.546 1.000 0.556 CB 0.854 10 residues pruned to eliminate duplicates Z: 6 7.975 1.936 -0.039 0.742 1.000 0.600 CA 1.544 6 residues pruned to eliminate duplicates Z: 7 15.137 2.039 0.435 0.831 1.000 0.833 CB 1.587 7 residues pruned to eliminate duplicates Z: 10 6.175 1.687 0.323 0.541 0.889 0.333 CB 0.996 7 residues pruned to eliminate duplicates Z: 7 7.877 1.635 0.267 0.789 1.000 0.667 N 1.205 8 residues pruned to eliminate duplicates Z: 7 6.880 1.840 0.215 0.608 0.833 0.500 CB 1.360 7 residues pruned to eliminate duplicates Z: 9 6.088 1.820 0.244 0.493 0.875 0.500 CB 1.094 8 residues pruned to eliminate duplicates Z: 6 10.224 1.936 0.492 0.565 1.000 0.600 CB 1.486 7 residues pruned to eliminate duplicates Z: 8 4.675 1.535 0.327 0.669 0.714 0.429 CB 1.039 Z: 6 4.597 1.581 0.485 0.654 0.800 0.600 N 0.949 6 residues pruned to eliminate duplicates Z: 6 2.768 1.703 0.275 0.466 0.600 0.600 N 0.984 6 residues pruned to eliminate duplicates Z: 13 4.434 1.567 0.115 0.273 0.750 0.250 N 1.264 6 residues pruned to eliminate duplicates Z: 7 6.857 1.493 0.598 0.856 0.833 0.333 CB 1.038 7 residues pruned to eliminate duplicates Z: 6 9.261 1.551 0.767 0.829 1.000 0.400 CB 1.137 5 residues pruned to eliminate duplicates Z: 11 12.028 1.791 0.796 0.826 0.900 0.700 CB 0.991 11 residues pruned to eliminate duplicates Z: 6 5.027 1.954 0.232 0.522 0.800 0.200 CB 1.142 6 residues pruned to eliminate duplicates Z: 6 5.866 1.903 0.479 0.475 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 6 4.325 1.867 0.461 0.614 0.600 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 9 7.555 1.895 0.517 0.477 0.750 0.250 CB 1.268 9 residues pruned to eliminate duplicates Z: 15 11.086 1.846 0.433 0.471 0.857 0.429 CB 1.346 15 residues pruned to eliminate duplicates Z: 9 5.403 1.707 0.929 0.463 0.500 0.250 CB 1.205 9 residues pruned to eliminate duplicates Z: 13 6.898 1.896 0.328 0.415 0.750 0.417 CB 1.153 13 residues pruned to eliminate duplicates Z: 12 13.441 1.980 0.443 0.649 1.000 0.727 N 1.234 12 residues pruned to eliminate duplicates Z: 26 20.157 2.056 0.416 0.677 0.800 0.600 CB 1.471 26 residues pruned to eliminate duplicates Z: 23 14.026 1.914 0.498 0.519 0.727 0.545 CB 1.408 23 residues pruned to eliminate duplicates Z: 31 17.708 2.031 0.227 0.577 0.833 0.467 CB 1.446 31 residues pruned to eliminate duplicates Z: 11 6.299 1.925 -0.046 0.539 0.900 0.500 CB 1.161 11 residues pruned to eliminate duplicates Z: 15 9.042 2.049 0.132 0.550 0.786 0.643 CB 1.264 15 residues pruned to eliminate duplicates Z: 23 19.390 2.032 0.220 0.676 0.955 0.773 CB 1.485 23 residues pruned to eliminate duplicates Z: 9 10.806 2.134 0.082 0.708 1.000 0.625 CB 1.370 9 residues pruned to eliminate duplicates Z: 21 23.931 2.104 0.301 0.753 0.950 0.650 CB 1.643 21 residues pruned to eliminate duplicates Z: 30 20.416 1.992 0.438 0.642 0.862 0.552 CB 1.344 30 residues pruned to eliminate duplicates Z: 16 16.095 2.027 0.600 0.623 0.867 0.600 CB 1.317 16 residues pruned to eliminate duplicates Z: 17 19.317 2.052 0.697 0.553 0.875 0.625 CB 1.505 17 residues pruned to eliminate duplicates Z: 20 21.135 2.022 0.711 0.715 0.842 0.789 CB 1.370 20 residues pruned to eliminate duplicates Z: 16 18.424 2.021 0.765 0.586 0.867 0.667 CB 1.417 16 residues pruned to eliminate duplicates Z: 13 11.603 2.098 0.090 0.686 1.000 0.833 CB 1.235 13 residues pruned to eliminate duplicates Z: 21 16.673 2.023 0.301 0.667 0.850 0.600 N 1.428 21 residues pruned to eliminate duplicates Z: 29 20.927 2.013 0.357 0.603 0.929 0.607 CB 1.413 29 residues pruned to eliminate duplicates Z: 19 18.587 1.843 0.503 0.716 0.944 0.722 CB 1.376 19 residues pruned to eliminate duplicates Z: 19 26.171 2.108 0.725 0.705 0.889 0.611 CB 1.583 19 residues pruned to eliminate duplicates Z: 27 27.332 2.082 0.486 0.720 0.962 0.769 CB 1.477 27 residues pruned to eliminate duplicates Z: 33 26.291 2.024 0.565 0.657 0.906 0.656 CB 1.400 33 residues pruned to eliminate duplicates Z: 20 20.727 2.068 0.586 0.629 0.842 0.526 CB 1.526 20 residues pruned to eliminate duplicates Z: 32 27.126 2.079 0.515 0.689 0.871 0.613 CB 1.493 32 residues pruned to eliminate duplicates Z: 25 28.501 2.055 0.657 0.763 0.917 0.708 CB 1.476 25 residues pruned to eliminate duplicates Z: 6 3.286 1.593 0.340 0.433 0.800 0.400 N 0.922 6 residues pruned to eliminate duplicates Z: 14 9.865 1.670 0.903 0.399 0.769 0.385 N 1.245 14 residues pruned to eliminate duplicates Z: 21 24.132 2.050 0.610 0.773 0.850 0.450 CB 1.511 21 residues pruned to eliminate duplicates Z: 17 23.653 1.883 0.659 0.778 0.938 0.562 CB 1.580 17 residues pruned to eliminate duplicates Z: 15 19.397 1.870 0.673 0.700 0.929 0.571 CB 1.488 15 residues pruned to eliminate duplicates Z: 21 18.708 1.718 0.602 0.721 0.900 0.350 N 1.383 21 residues pruned to eliminate duplicates Z: 23 23.458 1.979 0.486 0.762 0.909 0.500 CB 1.483 23 residues pruned to eliminate duplicates Z: 10 11.828 2.010 0.716 0.476 0.667 0.444 CA 1.756 10 residues pruned to eliminate duplicates Z: 23 23.828 1.966 0.600 0.770 0.909 0.591 CB 1.399 23 residues pruned to eliminate duplicates Z: 17 19.561 2.030 0.723 0.800 0.875 0.625 CB 1.229 17 residues pruned to eliminate duplicates Z: 12 11.508 1.890 0.971 0.909 0.727 0.364 CB 0.909 12 residues pruned to eliminate duplicates Z: 19 25.510 2.013 0.738 0.778 0.944 0.389 CB 1.424 19 residues pruned to eliminate duplicates Z: 14 21.501 2.159 0.670 0.801 0.846 0.538 CB 1.503 14 residues pruned to eliminate duplicates Z: 14 15.581 2.070 0.649 0.817 0.692 0.385 CB 1.388 14 residues pruned to eliminate duplicates Z: 20 16.815 1.939 0.691 0.597 0.789 0.474 N 1.358 20 residues pruned to eliminate duplicates Z: 15 14.526 1.978 0.549 0.640 0.857 0.357 CB 1.296 15 residues pruned to eliminate duplicates Z: 23 19.117 1.847 0.564 0.560 0.864 0.364 N 1.541 23 residues pruned to eliminate duplicates Z: 15 19.410 1.996 0.807 0.774 0.929 0.357 CB 1.216 15 residues pruned to eliminate duplicates Z: 15 23.636 2.120 0.590 0.796 1.000 0.571 CB 1.447 15 residues pruned to eliminate duplicates Z: 7 8.722 1.876 0.454 0.596 0.833 0.500 N 1.429 7 residues pruned to eliminate duplicates Z: 10 11.079 2.092 0.297 0.530 0.889 0.556 CB 1.486 17 residues pruned to eliminate duplicates Z: 8 10.203 2.116 0.233 0.460 0.857 0.286 CB 1.795 8 residues pruned to eliminate duplicates Z: 14 12.062 2.109 0.339 0.522 0.846 0.385 CB 1.370 16 residues pruned to eliminate duplicates Z: 8 15.439 1.879 0.575 0.809 1.000 0.714 O 1.506 7 residues pruned to eliminate duplicates Z: 9 10.562 2.089 0.436 0.655 0.750 0.625 CB 1.438 9 residues pruned to eliminate duplicates Z: 10 10.298 1.999 0.511 0.583 1.000 0.333 CB 1.049 10 residues pruned to eliminate duplicates Z: 26 12.961 1.961 0.545 0.421 0.880 0.440 CB 1.056 29 residues pruned to eliminate duplicates Z: 6 3.512 1.367 1.146 0.346 0.800 0.400 CA 0.791 Z: 6 6.711 1.587 0.864 0.368 1.000 0.600 CA 1.169 Z: 6 3.273 1.550 0.294 0.271 0.800 0.400 CA 1.183 5 residues pruned to eliminate duplicates Z: 7 8.727 2.075 0.101 0.528 1.000 0.833 O 1.518 7 residues pruned to eliminate duplicates Z: 14 13.585 2.076 0.789 0.316 0.769 0.385 O 1.617 11 residues pruned to eliminate duplicates Z: 6 6.084 1.758 0.601 0.477 0.800 0.200 N 1.237 6 residues pruned to eliminate duplicates Z: 13 9.376 2.152 0.365 0.228 0.750 0.250 CB 1.689 14 residues pruned to eliminate duplicates Z: 7 10.360 2.345 0.388 0.394 0.833 0.167 O 1.745 7 residues pruned to eliminate duplicates Z: 20 10.651 1.939 0.598 0.327 0.789 0.368 CB 1.209 33 residues pruned to eliminate duplicates Z: 10 4.745 1.949 0.297 0.068 0.778 0.333 CA 1.416 Z: 11 9.620 1.802 0.467 0.740 0.800 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 13 6.914 1.817 0.464 0.567 0.750 0.500 CB 0.938 13 residues pruned to eliminate duplicates Z: 22 16.357 1.904 0.434 0.458 1.000 0.286 CB 1.365 21 residues pruned to eliminate duplicates Z: 10 13.588 1.964 0.779 0.728 0.778 0.556 CB 1.357 10 residues pruned to eliminate duplicates Z: 10 12.894 2.103 0.586 0.658 0.889 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 20 18.038 1.935 0.473 0.590 0.895 0.526 CB 1.489 20 residues pruned to eliminate duplicates Z: 17 12.478 1.866 0.702 0.366 0.812 0.438 CB 1.396 17 residues pruned to eliminate duplicates Z: 21 17.074 1.947 0.584 0.482 0.950 0.300 CB 1.327 21 residues pruned to eliminate duplicates Z: 25 19.506 1.886 0.719 0.550 0.833 0.292 CB 1.404 20 residues pruned to eliminate duplicates Z: 10 10.661 1.968 0.359 0.578 0.778 0.444 CB 1.585 10 residues pruned to eliminate duplicates Z: 10 4.500 1.870 0.125 0.316 0.778 0.222 CB 1.123 10 residues pruned to eliminate duplicates Z: 12 10.308 1.953 0.319 0.471 0.909 0.273 CB 1.367 12 residues pruned to eliminate duplicates Z: 23 13.196 1.975 0.379 0.433 0.864 0.318 CB 1.281 23 residues pruned to eliminate duplicates Z: 19 8.622 1.877 0.252 0.418 0.778 0.333 CB 1.211 19 residues pruned to eliminate duplicates Z: 11 10.731 1.687 0.375 0.822 0.900 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 17 18.312 2.049 0.304 0.645 0.938 0.625 N 1.596 17 residues pruned to eliminate duplicates Z: 28 11.448 1.886 0.477 0.445 0.741 0.519 CB 1.130 28 residues pruned to eliminate duplicates Z: 22 10.011 1.952 0.449 0.489 0.714 0.429 CB 1.093 22 residues pruned to eliminate duplicates Z: 25 7.689 1.862 0.492 0.441 0.708 0.417 CB 0.848 25 residues pruned to eliminate duplicates Z: 21 7.751 1.867 0.341 0.330 0.700 0.400 CB 1.191 21 residues pruned to eliminate duplicates Z: 12 6.149 1.719 0.794 0.339 0.545 0.364 N 1.314 Z: 12 13.566 2.004 0.380 0.848 1.000 0.909 CB 1.097 31 residues pruned to eliminate duplicates Z: 11 14.468 2.021 0.381 0.777 1.000 1.000 CB 1.285 11 residues pruned to eliminate duplicates Z: 7 7.290 2.030 0.330 0.448 1.000 0.667 CB 1.162 10 residues pruned to eliminate duplicates Z: 10 21.026 1.971 0.779 0.886 1.000 1.000 CB 1.442 9 residues pruned to eliminate duplicates Z: 10 17.471 1.984 0.521 0.906 1.000 0.667 CB 1.372 10 residues pruned to eliminate duplicates Z: 9 15.000 2.024 0.472 0.755 0.875 0.625 CB 1.621 9 residues pruned to eliminate duplicates Z: 10 21.661 2.073 0.906 0.707 0.889 0.778 N 1.704 10 residues pruned to eliminate duplicates Z: 10 20.626 2.150 0.807 0.824 0.889 0.778 CB 1.503 10 residues pruned to eliminate duplicates Z: 8 6.590 1.937 0.329 0.586 0.857 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 9 7.468 1.891 0.788 0.440 0.625 0.250 CB 1.330 9 residues pruned to eliminate duplicates Z: 6 4.722 1.449 0.423 0.620 1.000 0.400 N 0.914 Z: 6 4.215 1.635 0.448 0.415 1.000 0.200 N 0.870 Z: 8 6.155 1.847 0.382 0.333 0.857 0.286 CB 1.276 4 residues pruned to eliminate duplicates Z: 6 3.276 1.481 0.409 0.317 0.800 0.600 O 1.073 6 residues pruned to eliminate duplicates Z: 10 10.874 2.062 0.376 0.427 1.000 0.778 CB 1.379 18 residues pruned to eliminate duplicates Z: 6 2.671 1.426 0.282 0.232 1.000 0.400 CB 0.893 5 residues pruned to eliminate duplicates Z: 7 2.797 1.819 -0.283 0.631 0.833 0.500 CB 0.929 7 residues pruned to eliminate duplicates Z: 9 10.622 2.117 0.042 0.519 1.000 0.375 CB 1.670 11 residues pruned to eliminate duplicates Z: 7 6.142 1.678 0.490 0.368 1.000 0.500 CA 1.155 7 residues pruned to eliminate duplicates Z: 11 10.588 1.941 0.247 0.478 0.900 0.600 CB 1.571 10 residues pruned to eliminate duplicates Z: 6 10.288 2.216 0.594 0.766 0.800 0.600 CB 1.287 6 residues pruned to eliminate duplicates Z: 11 5.858 1.994 0.468 0.421 0.600 0.200 N 1.146 11 residues pruned to eliminate duplicates Z: 9 12.430 2.255 0.184 0.775 1.000 0.750 CB 1.291 9 residues pruned to eliminate duplicates Z: 16 14.433 2.218 0.468 0.566 0.933 0.800 CB 1.150 16 residues pruned to eliminate duplicates Z: 28 16.450 2.090 0.469 0.504 0.926 0.667 CB 1.109 28 residues pruned to eliminate duplicates Z: 17 14.016 2.232 0.469 0.547 0.875 0.562 CB 1.166 17 residues pruned to eliminate duplicates Z: 21 13.540 2.187 0.444 0.386 0.900 0.600 CB 1.202 21 residues pruned to eliminate duplicates Z: 23 13.443 2.183 0.788 0.395 0.909 0.545 CB 0.903 23 residues pruned to eliminate duplicates Z: 21 15.400 2.190 0.774 0.411 0.900 0.650 CB 1.081 22 residues pruned to eliminate duplicates Z: 9 10.797 2.175 0.753 0.432 1.000 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 12 7.951 2.179 0.593 0.309 0.818 0.455 CB 1.044 12 residues pruned to eliminate duplicates Z: 15 8.626 2.169 0.659 0.297 0.786 0.357 CB 1.024 15 residues pruned to eliminate duplicates Z: 15 11.583 2.176 0.687 0.324 0.929 0.429 CB 1.102 15 residues pruned to eliminate duplicates Z: 22 15.076 2.166 0.804 0.374 0.857 0.476 CB 1.124 22 residues pruned to eliminate duplicates Z: 23 13.813 2.198 0.536 0.374 0.864 0.455 CB 1.156 23 residues pruned to eliminate duplicates Z: 23 16.412 2.176 0.639 0.439 0.909 0.364 CB 1.149 21 residues pruned to eliminate duplicates Z: 6 4.167 1.752 0.191 0.306 0.800 0.200 O 1.384 6 residues pruned to eliminate duplicates Z: 16 8.066 2.153 0.312 0.235 0.867 0.200 CB 1.157 16 residues pruned to eliminate duplicates Z: 23 13.296 2.112 0.505 0.376 0.909 0.409 CB 1.120 23 residues pruned to eliminate duplicates Z: 21 12.737 2.180 0.532 0.296 0.900 0.350 CB 1.190 21 residues pruned to eliminate duplicates Z: 13 5.786 1.978 0.347 0.138 0.750 0.167 CB 1.310 13 residues pruned to eliminate duplicates Z: 8 2.481 1.611 0.008 0.181 0.714 0.429 CB 1.188 4 residues pruned to eliminate duplicates Z: 6 4.784 1.531 0.736 0.351 0.800 0.000 CA 1.182 6 residues pruned to eliminate duplicates Z: 7 2.244 1.525 0.240 0.228 0.500 0.333 CB 1.332 11 residues pruned to eliminate duplicates Z: 8 9.082 1.899 0.340 0.762 0.857 0.857 CB 1.247 Z: 11 8.847 1.943 0.426 0.448 0.800 0.500 CB 1.331 18 residues pruned to eliminate duplicates Z: 8 8.448 1.623 0.641 0.635 0.857 0.714 O 1.233 8 residues pruned to eliminate duplicates Z: 11 6.971 1.582 0.436 0.515 1.000 0.700 CB 0.957 11 residues pruned to eliminate duplicates Z: 9 5.109 1.985 0.193 0.406 0.750 0.375 CB 1.123 9 residues pruned to eliminate duplicates Z: 9 8.836 1.930 0.498 0.313 1.000 0.250 CB 1.329 8 residues pruned to eliminate duplicates 333 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 8 E: 19 F: 6 G: 30 H: 13 I: 18 J: 13 K: 9 L: 14 M: 34 N: 24 O: 7 P: 25 Q: 12 R: 6 S: 29 T: 7 U: 13 V: 22 CC for partial structure against native data = 16.34 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.582, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.722, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.719, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.718, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.713, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.711, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.707, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.700, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3393 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 646 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.803 2.005 0.598 0.832 1.000 0.667 CB 1.271 B: 23 32.369 2.169 0.390 0.871 1.000 0.727 CB 1.670 13 residues pruned to eliminate duplicates C: 18 25.254 2.053 0.521 0.790 0.941 0.588 CB 1.616 17 residues pruned to eliminate duplicates D: 22 22.345 2.072 0.504 0.849 0.857 0.619 CB 1.354 22 residues pruned to eliminate duplicates E: 7 8.539 2.115 0.280 0.468 0.833 0.667 CB 1.596 F: 21 24.853 2.282 0.297 0.846 0.900 0.800 CB 1.550 22 residues pruned to eliminate duplicates G: 6 3.237 1.640 0.261 0.337 0.600 0.600 CA 1.393 H: 9 10.578 2.359 -0.029 0.764 0.875 0.625 CB 1.476 9 residues pruned to eliminate duplicates I: 7 7.066 1.938 0.334 0.543 1.000 0.667 CB 1.070 J: 8 5.338 1.766 0.653 0.351 0.714 0.143 CB 1.137 8 residues pruned to eliminate duplicates K: 24 28.717 2.151 0.308 0.831 1.000 0.696 CB 1.599 24 residues pruned to eliminate duplicates L: 24 31.258 2.179 0.455 0.849 0.957 0.870 CB 1.594 24 residues pruned to eliminate duplicates M: 26 27.226 2.065 0.475 0.807 0.920 0.800 CB 1.487 26 residues pruned to eliminate duplicates N: 6 2.904 1.738 0.703 0.301 0.600 0.400 CB 0.913 O: 24 32.631 2.176 0.498 0.844 0.957 0.870 CB 1.623 24 residues pruned to eliminate duplicates P: 18 21.469 2.059 0.460 0.869 0.941 0.824 CB 1.344 16 residues pruned to eliminate duplicates Q: 10 13.766 2.041 0.326 0.806 0.889 0.889 CA 1.460 R: 18 24.826 2.031 0.488 0.900 0.941 0.706 CB 1.513 S: 15 8.429 1.749 0.330 0.489 0.857 0.571 CB 1.142 T: 9 17.067 2.188 0.358 0.802 1.000 0.750 CB 1.559 11 residues pruned to eliminate duplicates U: 12 7.520 1.963 0.451 0.301 0.818 0.455 CB 1.214 6 residues pruned to eliminate duplicates V: 9 8.254 2.076 0.701 0.910 1.000 1.000 CB 0.586 W: 11 4.861 1.648 0.208 0.335 0.800 0.400 CB 1.155 X: 8 10.121 1.963 0.368 0.727 0.857 0.714 CB 1.355 Y: 6 3.063 1.697 0.294 0.275 0.800 0.400 N 1.007 Z: 19 23.762 2.007 0.470 0.833 0.944 0.722 CB 1.508 16 residues pruned to eliminate duplicates Z: 7 7.861 1.795 0.271 0.682 0.833 0.500 N 1.427 Z: 9 3.423 1.686 0.347 0.185 0.750 0.250 CB 1.037 6 1.233 1.420 0.287 0.360 0.800 0.400 CB 0.438 ? Z: 9 6.267 1.625 0.169 0.785 1.000 0.750 CB 0.907 9 residues pruned to eliminate duplicates Z: 8 6.929 1.903 0.342 0.670 0.857 0.429 CB 1.023 Z: 7 12.836 2.018 0.563 0.879 1.000 1.000 CB 1.205 7 residues pruned to eliminate duplicates Z: 8 7.692 1.768 0.385 0.483 0.857 0.429 CB 1.408 7 residues pruned to eliminate duplicates Z: 15 17.019 2.005 0.773 0.830 0.929 0.643 CB 1.036 15 residues pruned to eliminate duplicates Z: 20 14.203 2.077 0.760 0.469 0.842 0.579 CB 1.092 Z: 8 4.545 1.866 0.529 0.467 0.714 0.571 CB 0.872 Z: 19 21.415 1.967 0.395 0.867 1.000 0.833 CB 1.346 19 residues pruned to eliminate duplicates Z: 11 9.112 1.913 0.049 0.546 0.900 0.600 CB 1.525 Z: 6 4.084 1.240 1.253 0.585 0.800 0.400 N 0.753 Z: 9 5.017 2.076 0.116 0.406 0.875 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 9 5.951 1.777 0.116 0.686 0.750 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 15 8.131 1.850 0.361 0.400 0.786 0.357 CB 1.220 Z: 6 3.731 1.929 0.027 0.549 0.600 0.600 CB 1.338 Z: 7 10.417 2.183 0.540 0.384 1.000 0.833 CB 1.431 Z: 7 3.938 1.926 0.689 0.373 0.667 0.500 CB 0.850 Z: 6 4.488 1.828 0.129 0.737 1.000 1.000 CB 0.786 6 residues pruned to eliminate duplicates Z: 7 4.235 1.633 0.676 0.434 1.000 0.333 CB 0.676 Z: 12 7.007 1.904 0.744 0.381 0.636 0.273 N 1.135 Z: 22 32.824 2.158 0.567 0.880 1.000 0.952 CB 1.535 22 residues pruned to eliminate duplicates Z: 21 23.709 2.012 0.550 0.873 0.950 0.700 CB 1.303 19 residues pruned to eliminate duplicates Z: 8 8.384 1.872 0.615 0.853 0.857 0.571 CB 0.904 9 residues pruned to eliminate duplicates Z: 6 2.256 1.708 0.245 0.490 0.800 0.200 CB 0.599 6 residues pruned to eliminate duplicates Z: 19 10.140 2.079 0.437 0.380 0.889 0.444 CB 1.023 19 residues pruned to eliminate duplicates Z: 6 5.015 1.422 0.509 0.741 0.800 0.600 CA 1.053 Z: 12 5.712 1.505 0.598 0.370 0.636 0.273 N 1.294 Z: 9 9.979 1.919 0.466 0.611 0.750 0.500 N 1.505 9 residues pruned to eliminate duplicates Z: 6 3.013 1.285 0.907 0.505 0.600 0.400 O 0.912 Z: 7 2.536 1.550 -0.104 0.671 0.667 0.333 N 0.955 Z: 7 2.067 1.678 0.116 0.226 0.667 0.500 CB 0.930 Z: 8 6.878 1.638 0.370 0.659 0.857 0.571 N 1.167 6 residues pruned to eliminate duplicates Z: 6 7.943 1.830 0.138 0.715 1.000 0.600 CB 1.404 6 residues pruned to eliminate duplicates Z: 19 10.654 1.863 0.351 0.526 0.833 0.611 CB 1.167 Z: 12 8.830 1.790 0.394 0.468 0.818 0.545 CB 1.347 11 residues pruned to eliminate duplicates Z: 9 9.512 1.661 0.539 0.671 1.000 0.750 CB 1.124 9 residues pruned to eliminate duplicates Z: 7 7.150 1.651 0.456 0.702 0.833 0.667 N 1.212 7 residues pruned to eliminate duplicates Z: 7 2.798 1.644 0.107 0.464 0.667 0.333 CB 0.977 Z: 15 22.784 2.061 0.648 0.876 0.929 0.714 CB 1.402 15 residues pruned to eliminate duplicates Z: 14 16.452 2.042 0.540 0.826 1.000 0.692 CB 1.095 14 residues pruned to eliminate duplicates Z: 23 37.389 2.163 0.678 0.877 1.000 0.682 CB 1.595 23 residues pruned to eliminate duplicates Z: 6 5.573 1.849 0.139 0.617 0.800 0.800 CB 1.324 Z: 15 20.220 2.032 0.552 0.781 0.857 0.786 CB 1.560 15 residues pruned to eliminate duplicates Z: 7 8.617 1.898 0.373 0.752 1.000 0.667 CB 1.079 10 residues pruned to eliminate duplicates Z: 6 3.123 1.772 0.275 0.281 0.600 0.400 CB 1.320 Z: 11 18.765 2.047 0.430 0.878 1.000 0.700 CB 1.470 11 residues pruned to eliminate duplicates Z: 10 7.153 1.935 0.362 0.388 0.778 0.333 CB 1.311 10 residues pruned to eliminate duplicates Z: 9 8.881 1.936 0.853 0.733 1.000 0.500 CB 0.710 8 residues pruned to eliminate duplicates Z: 17 13.935 1.774 0.629 0.802 0.875 0.312 CB 1.058 7 residues pruned to eliminate duplicates Z: 11 4.628 1.823 0.322 0.307 0.700 0.500 CB 1.075 9 residues pruned to eliminate duplicates Z: 6 6.029 1.963 0.281 0.732 0.800 0.600 CB 1.088 6 1.601 1.618 0.483 0.707 0.600 0.400 CB 0.412 ? Z: 9 10.927 1.884 0.431 0.791 1.000 0.875 CB 1.110 8 residues pruned to eliminate duplicates Z: 6 2.752 1.563 0.369 0.350 0.800 0.400 CB 0.846 Z: 6 3.425 1.511 0.047 0.828 0.800 0.800 CB 0.911 Z: 7 5.732 1.906 0.653 0.677 0.833 0.833 CB 0.757 Z: 8 3.130 1.555 0.237 0.297 0.714 0.714 N 1.080 Z: 8 2.741 1.394 0.138 0.496 0.714 0.571 N 0.918 Z: 16 17.918 1.939 0.592 0.793 1.000 0.533 CB 1.159 16 residues pruned to eliminate duplicates Z: 7 4.104 1.561 0.681 0.258 0.833 0.667 CB 1.010 Z: 7 2.260 1.426 0.489 0.345 0.500 0.333 CB 1.028 Z: 6 4.025 1.991 0.644 0.291 0.600 0.400 CB 1.158 Z: 14 14.626 1.918 0.393 0.645 1.000 0.462 CB 1.326 13 residues pruned to eliminate duplicates Z: 9 5.322 1.713 -0.013 0.471 0.875 0.500 O 1.310 Z: 13 5.127 1.549 0.065 0.628 0.917 0.583 CB 0.868 6 residues pruned to eliminate duplicates Z: 6 2.373 1.249 0.243 0.299 0.800 0.400 N 1.069 Z: 13 7.070 1.899 0.230 0.676 1.000 0.667 CB 0.743 13 residues pruned to eliminate duplicates Z: 7 6.071 1.539 0.265 0.718 1.000 0.833 CB 1.045 7 residues pruned to eliminate duplicates Z: 11 6.368 1.789 0.046 0.495 0.800 0.500 CB 1.352 11 residues pruned to eliminate duplicates Z: 6 3.688 1.687 0.108 0.800 0.800 0.800 CB 0.849 Z: 8 2.129 1.633 0.550 0.236 0.429 0.286 CB 1.007 13 residues pruned to eliminate duplicates 6 1.019 1.749 0.097 0.500 0.800 0.400 CB 0.297 ? Z: 12 7.843 2.017 0.028 0.466 0.909 0.273 CB 1.299 12 residues pruned to eliminate duplicates Z: 11 12.889 1.882 0.388 0.815 1.000 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 16 5.438 1.628 1.183 0.195 0.733 0.267 CB 0.776 Z: 7 2.919 1.363 0.629 0.421 0.667 0.333 CB 0.875 Z: 7 2.349 1.774 0.103 0.346 0.833 0.667 CB 0.695 7 residues pruned to eliminate duplicates Z: 8 8.720 1.821 0.255 0.796 1.000 0.571 CB 1.113 Z: 6 3.273 1.883 0.205 0.534 0.600 0.600 CB 1.039 6 1.943 1.671 0.300 0.233 0.600 0.400 CB 0.909 ? Z: 6 4.917 1.622 0.358 0.476 0.800 0.600 O 1.279 6 residues pruned to eliminate duplicates Z: 9 8.321 1.450 0.676 0.508 1.000 0.500 N 1.201 Z: 8 4.604 1.578 0.219 0.692 0.857 0.429 CB 0.885 Z: 6 2.534 1.279 0.599 0.322 0.800 0.600 CB 0.843 Z: 9 6.442 1.842 0.447 0.627 0.750 0.625 CB 1.011 14 residues pruned to eliminate duplicates Z: 11 8.644 1.851 0.475 0.450 0.800 0.600 CB 1.318 11 residues pruned to eliminate duplicates Z: 6 3.219 1.664 0.203 0.438 1.000 0.400 O 0.767 Z: 10 9.866 1.617 0.441 0.752 1.000 0.778 CB 1.128 8 residues pruned to eliminate duplicates Z: 10 8.402 1.651 0.768 0.607 0.889 0.556 CB 0.975 10 residues pruned to eliminate duplicates Z: 10 3.514 1.863 0.401 0.361 0.667 0.556 CB 0.782 10 residues pruned to eliminate duplicates Z: 20 11.896 1.897 0.315 0.530 0.895 0.579 CB 1.187 21 residues pruned to eliminate duplicates Z: 6 4.109 1.460 0.658 0.476 1.000 0.600 CB 0.777 Z: 6 7.632 1.652 0.660 0.785 0.800 0.800 N 1.211 Z: 6 3.785 1.840 -0.017 0.604 1.000 0.400 CB 0.848 6 residues pruned to eliminate duplicates Z: 8 2.209 1.585 0.129 0.201 0.714 0.429 CB 0.932 8 residues pruned to eliminate duplicates Z: 17 11.568 1.948 0.388 0.590 0.938 0.625 CB 1.047 17 residues pruned to eliminate duplicates Z: 8 2.934 1.648 0.534 0.205 0.571 0.286 CB 1.089 Z: 12 6.828 1.786 0.543 0.385 0.636 0.545 CB 1.327 12 residues pruned to eliminate duplicates Z: 10 7.471 1.919 0.373 0.557 0.667 0.667 CB 1.340 10 residues pruned to eliminate duplicates Z: 6 2.482 1.383 0.059 0.371 0.800 0.600 CB 1.088 6 0.478 1.569 0.440 0.324 0.600 0.400 CB 0.191 ? Z: 15 18.862 1.900 0.584 0.844 0.857 0.571 CB 1.454 14 residues pruned to eliminate duplicates Z: 7 2.976 1.762 0.314 0.489 1.000 0.333 CB 0.530 Z: 8 5.425 1.599 0.719 0.713 0.571 0.286 N 1.076 8 residues pruned to eliminate duplicates Z: 8 6.424 1.561 0.449 0.547 0.857 0.429 N 1.196 Z: 7 8.744 1.999 0.182 0.468 1.000 0.333 CB 1.559 7 residues pruned to eliminate duplicates Z: 9 4.219 1.891 0.101 0.431 0.750 0.625 CB 1.026 6 residues pruned to eliminate duplicates 6 1.151 1.313 0.195 0.486 0.800 0.600 CB 0.416 ? 6 1.220 1.556 -0.077 0.406 0.800 0.600 CB 0.524 ? Z: 14 9.764 1.756 0.389 0.418 0.923 0.462 CB 1.311 12 residues pruned to eliminate duplicates Z: 6 2.016 1.372 0.337 0.334 0.600 0.200 CB 0.982 Z: 6 2.215 1.906 -0.382 0.203 1.000 0.200 CB 1.196 6 residues pruned to eliminate duplicates Z: 6 3.238 1.404 0.750 0.452 0.800 0.600 CB 0.774 Z: 11 8.925 1.944 0.578 0.561 0.700 0.500 N 1.238 11 residues pruned to eliminate duplicates Z: 6 3.053 1.235 0.318 0.686 0.800 0.800 N 0.884 Z: 6 2.147 1.541 0.262 0.314 0.600 0.400 CA 1.011 Z: 8 3.169 1.626 -0.093 0.338 0.714 0.429 N 1.358 Z: 14 3.219 1.697 0.253 0.178 0.615 0.385 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 4.734 1.659 0.304 0.750 0.833 0.667 CB 0.858 Z: 11 4.271 1.598 0.555 0.149 0.700 0.500 N 1.196 Z: 8 6.182 1.716 0.327 0.703 0.857 0.571 CB 0.995 Z: 6 2.884 1.606 0.169 0.590 0.600 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 8 4.412 1.820 0.291 0.353 0.714 0.286 CB 1.165 8 residues pruned to eliminate duplicates Z: 7 4.830 1.977 -0.123 0.850 1.000 1.000 CB 0.843 9 residues pruned to eliminate duplicates Z: 7 3.920 1.959 -0.012 0.858 1.000 0.667 CB 0.609 Z: 12 7.961 1.576 0.260 0.685 0.909 0.636 CB 1.122 11 residues pruned to eliminate duplicates Z: 7 2.833 1.502 0.273 0.385 0.667 0.333 CB 1.025 Z: 12 7.703 1.738 0.770 0.358 0.636 0.545 CB 1.383 Z: 12 7.111 1.743 0.353 0.768 0.909 0.636 CB 0.789 12 residues pruned to eliminate duplicates Z: 10 4.054 1.587 0.280 0.389 0.778 0.444 N 0.962 Z: 10 8.400 1.854 0.533 0.485 1.000 0.556 CB 1.000 15 residues pruned to eliminate duplicates Z: 16 5.020 1.844 0.285 0.339 0.733 0.600 CB 0.889 Z: 10 3.493 1.278 0.514 0.319 0.778 0.556 N 0.945 Z: 7 3.098 1.718 0.487 0.755 0.833 0.833 CB 0.474 Z: 7 3.660 1.331 0.442 0.694 0.667 0.500 N 0.977 6 1.600 1.502 0.119 0.611 0.800 0.400 CB 0.479 ? Z: 7 2.567 1.494 -0.013 0.524 1.000 0.500 CB 0.693 7 residues pruned to eliminate duplicates Z: 9 5.659 1.797 0.297 0.715 0.875 0.625 CB 0.808 12 residues pruned to eliminate duplicates Z: 9 2.386 1.539 0.530 0.385 0.750 0.500 CB 0.540 Z: 9 4.869 1.662 0.502 0.428 0.750 0.625 N 0.990 9 residues pruned to eliminate duplicates Z: 10 4.524 1.626 0.576 0.189 0.667 0.333 N 1.281 7 1.162 1.315 0.312 0.445 0.667 0.333 CB 0.436 ? Z: 6 2.259 1.456 0.743 0.282 0.600 0.600 N 0.849 Z: 7 4.840 1.532 0.297 0.367 1.000 0.500 O 1.147 Z: 7 4.812 1.535 -0.032 0.497 1.000 0.667 CB 1.326 6 residues pruned to eliminate duplicates Z: 6 5.456 1.718 -0.073 0.646 1.000 0.600 N 1.336 6 residues pruned to eliminate duplicates Z: 7 7.850 1.498 0.981 0.828 1.000 0.833 N 0.813 7 residues pruned to eliminate duplicates Z: 6 3.566 1.543 0.354 0.566 0.600 0.600 CB 1.193 Z: 11 5.530 1.840 0.196 0.619 0.800 0.600 CB 0.887 11 residues pruned to eliminate duplicates Z: 7 2.486 1.715 0.024 0.252 0.667 0.500 CB 1.153 Z: 6 4.116 1.784 0.727 0.343 0.800 0.600 CB 0.885 Z: 7 5.447 1.307 0.870 0.497 1.000 0.500 CA 0.913 Z: 9 6.079 1.514 0.214 0.615 1.000 0.625 O 1.049 9 residues pruned to eliminate duplicates Z: 6 3.789 1.702 1.396 0.837 1.000 0.800 CB 0.311 7 residues pruned to eliminate duplicates Z: 6 4.278 1.588 0.290 0.815 1.000 0.800 CB 0.710 Z: 9 11.234 1.707 0.717 0.704 1.000 0.875 CB 1.125 Z: 6 3.594 2.003 -0.040 0.296 0.800 0.600 CB 1.313 6 residues pruned to eliminate duplicates Z: 6 8.155 1.859 0.329 0.813 1.000 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 9 9.928 1.753 0.406 0.790 0.875 0.750 CB 1.262 14 residues pruned to eliminate duplicates Z: 6 3.438 1.644 0.813 0.293 0.600 0.400 CB 1.085 Z: 6 3.168 1.522 0.217 0.299 0.800 0.400 CB 1.197 Z: 9 2.491 1.681 -0.093 0.357 0.875 0.625 CB 0.770 Z: 7 2.156 1.790 0.206 0.094 0.500 0.167 CB 1.373 Z: 11 9.511 1.762 0.396 0.818 0.900 0.800 CB 1.032 10 residues pruned to eliminate duplicates Z: 8 2.209 1.567 -0.009 0.226 0.714 0.429 N 1.036 Z: 6 2.319 1.335 0.268 0.702 0.800 0.400 CB 0.637 Z: 7 4.144 1.406 0.533 0.499 1.000 0.333 CB 0.786 Z: 16 6.727 2.000 0.139 0.365 0.733 0.333 CB 1.202 12 residues pruned to eliminate duplicates Z: 9 4.279 1.341 0.689 0.354 0.750 0.375 O 1.043 8 1.426 0.944 0.430 0.814 1.000 0.714 C 0.304 ? Z: 7 2.852 1.314 0.598 0.408 0.667 0.500 O 0.916 Z: 6 11.614 1.937 0.645 0.668 1.000 0.400 CB 1.395 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.429 1.769 0.150 0.714 1.000 0.750 CB 0.777 7 residues pruned to eliminate duplicates Z: 7 6.595 1.507 0.354 0.588 1.000 0.667 O 1.213 7 residues pruned to eliminate duplicates Z: 7 5.067 2.051 -0.167 0.755 1.000 1.000 CB 0.965 7 residues pruned to eliminate duplicates Z: 8 7.228 1.825 0.245 0.612 0.857 0.714 CB 1.261 9 residues pruned to eliminate duplicates 6 1.971 1.444 0.591 0.345 0.800 0.400 CB 0.568 ? Z: 8 4.912 1.496 0.472 0.765 0.857 0.714 CB 0.777 8 residues pruned to eliminate duplicates Z: 16 9.546 1.701 0.468 0.644 0.800 0.533 CB 1.079 16 residues pruned to eliminate duplicates Z: 13 11.326 1.741 0.403 0.795 0.833 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 15 9.058 1.627 0.706 0.501 0.786 0.429 CB 1.109 15 residues pruned to eliminate duplicates Z: 13 11.443 1.684 0.438 0.887 0.917 0.667 CB 1.073 13 residues pruned to eliminate duplicates Z: 14 12.928 1.685 0.588 0.713 0.923 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 16 7.889 1.683 0.385 0.725 0.800 0.533 CB 0.892 16 residues pruned to eliminate duplicates Z: 12 8.973 1.729 0.459 0.754 0.909 0.727 CB 0.941 12 residues pruned to eliminate duplicates Z: 11 11.531 1.831 0.877 0.661 0.900 0.600 CB 1.015 11 residues pruned to eliminate duplicates Z: 11 8.714 1.792 0.513 0.571 0.800 0.400 CB 1.186 11 residues pruned to eliminate duplicates Z: 12 7.414 1.700 0.615 0.718 0.727 0.364 CB 0.919 12 residues pruned to eliminate duplicates Z: 12 7.474 1.775 0.579 0.575 0.727 0.273 CB 1.029 12 residues pruned to eliminate duplicates Z: 10 4.244 1.780 0.574 0.510 0.778 0.222 CB 0.643 10 residues pruned to eliminate duplicates Z: 11 8.989 1.753 0.434 0.731 0.900 0.600 CB 1.020 11 residues pruned to eliminate duplicates Z: 15 10.684 1.686 0.724 0.619 0.929 0.357 CB 0.946 14 residues pruned to eliminate duplicates Z: 8 6.340 1.686 0.222 0.354 1.000 0.286 CB 1.362 6 residues pruned to eliminate duplicates Z: 6 5.521 1.840 0.156 0.477 1.000 0.400 CB 1.188 6 residues pruned to eliminate duplicates Z: 6 3.146 1.405 0.455 0.379 0.800 0.400 N 0.978 Z: 8 3.019 1.521 0.399 0.456 0.571 0.286 CA 0.981 Z: 8 3.564 1.584 0.505 0.475 0.571 0.143 CB 1.013 6 residues pruned to eliminate duplicates Z: 9 6.996 1.746 0.296 0.579 1.000 0.500 CB 1.013 9 residues pruned to eliminate duplicates Z: 6 4.383 1.772 0.689 0.489 0.800 0.600 CB 0.828 6 residues pruned to eliminate duplicates Z: 16 7.013 1.847 0.450 0.308 0.733 0.200 CB 1.141 16 residues pruned to eliminate duplicates Z: 13 7.893 1.828 0.479 0.377 0.833 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 9 6.285 1.819 0.526 0.381 0.875 0.500 CB 1.038 Z: 6 8.534 1.887 0.659 0.640 1.000 0.800 CB 1.069 6 residues pruned to eliminate duplicates Z: 19 11.181 1.827 0.468 0.424 0.833 0.278 CB 1.276 28 residues pruned to eliminate duplicates Z: 15 9.116 1.831 0.271 0.528 0.857 0.500 CB 1.187 15 residues pruned to eliminate duplicates Z: 13 12.935 1.970 0.349 0.564 1.000 0.750 CB 1.321 13 residues pruned to eliminate duplicates Z: 18 9.345 1.920 0.312 0.551 0.882 0.647 CB 0.971 18 residues pruned to eliminate duplicates Z: 23 11.111 1.901 0.360 0.427 0.864 0.545 CB 1.143 24 residues pruned to eliminate duplicates Z: 6 2.598 1.160 0.645 0.456 0.800 0.600 N 0.797 6 residues pruned to eliminate duplicates Z: 9 11.448 1.750 0.418 0.715 1.000 0.750 CB 1.342 9 residues pruned to eliminate duplicates Z: 7 5.850 1.717 0.037 0.599 1.000 0.667 O 1.222 7 residues pruned to eliminate duplicates 6 1.582 1.390 0.080 0.268 0.800 0.200 CB 0.767 ? Z: 9 11.612 1.903 0.474 0.818 0.875 0.625 CB 1.270 9 residues pruned to eliminate duplicates Z: 9 11.704 1.887 0.366 0.839 1.000 0.875 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 11.098 1.904 0.469 0.686 1.000 0.625 CB 1.184 9 residues pruned to eliminate duplicates Z: 11 8.090 1.836 0.362 0.670 0.800 0.500 CB 1.093 11 residues pruned to eliminate duplicates Z: 8 10.210 2.173 0.204 0.698 1.000 0.714 CB 1.232 8 residues pruned to eliminate duplicates Z: 6 16.825 2.174 0.623 0.802 1.000 0.600 CB 1.639 6 residues pruned to eliminate duplicates Z: 7 10.327 1.911 0.620 0.637 0.833 0.500 CB 1.437 7 residues pruned to eliminate duplicates Z: 7 14.795 2.285 0.539 0.783 0.833 0.667 CB 1.606 7 residues pruned to eliminate duplicates Z: 10 8.193 1.641 0.288 0.612 1.000 0.556 CB 1.162 7 residues pruned to eliminate duplicates Z: 6 11.075 1.922 0.329 0.788 1.000 0.600 N 1.505 6 residues pruned to eliminate duplicates Z: 7 10.422 1.771 0.364 0.664 1.000 0.667 N 1.513 7 residues pruned to eliminate duplicates Z: 13 4.134 1.631 0.349 0.282 0.750 0.333 CB 0.924 13 residues pruned to eliminate duplicates Z: 11 6.617 1.698 0.573 0.279 0.800 0.300 CB 1.257 11 residues pruned to eliminate duplicates Z: 6 3.981 1.571 0.389 0.584 0.800 0.200 CB 0.941 Z: 9 6.856 1.549 0.511 0.748 0.750 0.625 CB 1.107 12 residues pruned to eliminate duplicates Z: 8 6.424 1.456 0.368 0.800 0.857 0.571 CB 1.094 8 residues pruned to eliminate duplicates Z: 7 9.763 1.929 0.873 0.462 0.833 0.500 CB 1.376 6 residues pruned to eliminate duplicates Z: 11 11.046 1.707 0.901 0.742 1.000 0.600 CB 0.866 11 residues pruned to eliminate duplicates Z: 10 9.774 1.814 0.846 0.791 1.000 0.889 CB 0.754 10 residues pruned to eliminate duplicates Z: 13 9.502 1.825 0.912 0.496 0.750 0.417 CB 1.053 13 residues pruned to eliminate duplicates Z: 12 8.042 1.854 0.687 0.402 0.727 0.273 CB 1.182 12 residues pruned to eliminate duplicates Z: 14 6.720 1.952 0.792 0.312 0.615 0.308 CB 1.066 14 residues pruned to eliminate duplicates Z: 23 16.449 2.019 0.795 0.489 0.773 0.455 CB 1.266 26 residues pruned to eliminate duplicates Z: 27 24.361 2.127 0.629 0.679 0.808 0.692 CB 1.448 27 residues pruned to eliminate duplicates Z: 17 16.747 2.108 0.578 0.529 0.875 0.625 CB 1.398 17 residues pruned to eliminate duplicates Z: 18 10.868 2.187 0.076 0.499 0.824 0.529 CB 1.361 18 residues pruned to eliminate duplicates Z: 24 16.711 1.865 0.435 0.540 0.870 0.391 CB 1.439 24 residues pruned to eliminate duplicates Z: 26 23.300 2.117 0.642 0.565 0.880 0.680 CB 1.430 26 residues pruned to eliminate duplicates Z: 15 12.667 2.172 0.248 0.522 0.786 0.571 CB 1.555 15 residues pruned to eliminate duplicates Z: 13 16.669 2.214 0.483 0.600 0.917 0.583 CB 1.453 13 residues pruned to eliminate duplicates Z: 16 15.863 2.074 0.409 0.579 0.867 0.733 CB 1.499 16 residues pruned to eliminate duplicates Z: 19 15.908 2.082 0.477 0.546 0.889 0.389 CB 1.311 19 residues pruned to eliminate duplicates Z: 13 15.311 1.814 0.898 0.581 0.917 0.500 N 1.295 13 residues pruned to eliminate duplicates Z: 16 16.387 2.130 0.543 0.576 0.800 0.467 CB 1.495 16 residues pruned to eliminate duplicates Z: 18 20.233 2.017 0.844 0.560 0.882 0.412 CB 1.411 18 residues pruned to eliminate duplicates Z: 16 9.993 1.979 0.622 0.518 0.667 0.667 CB 1.184 16 residues pruned to eliminate duplicates Z: 19 29.179 2.215 0.677 0.752 0.944 0.833 CB 1.566 19 residues pruned to eliminate duplicates Z: 30 26.648 2.175 0.498 0.713 0.897 0.655 CB 1.397 30 residues pruned to eliminate duplicates Z: 18 20.412 1.976 0.719 0.651 0.824 0.588 CB 1.538 18 residues pruned to eliminate duplicates Z: 20 34.856 2.248 0.765 0.809 0.947 0.737 CB 1.624 20 residues pruned to eliminate duplicates Z: 16 28.956 2.145 0.936 0.823 0.933 0.800 CB 1.458 17 residues pruned to eliminate duplicates Z: 23 33.852 2.168 0.666 0.878 1.000 0.818 CB 1.450 23 residues pruned to eliminate duplicates Z: 22 20.822 2.119 0.518 0.677 0.857 0.714 CB 1.400 22 residues pruned to eliminate duplicates Z: 26 27.128 2.105 0.621 0.766 0.920 0.640 CB 1.366 26 residues pruned to eliminate duplicates Z: 24 31.672 2.231 0.654 0.773 0.957 0.652 CB 1.470 24 residues pruned to eliminate duplicates Z: 30 27.173 2.147 0.491 0.682 0.862 0.793 CB 1.546 30 residues pruned to eliminate duplicates Z: 15 25.684 2.094 0.645 0.818 1.000 0.786 N 1.512 15 residues pruned to eliminate duplicates Z: 25 18.445 2.011 0.501 0.527 0.792 0.542 CB 1.535 25 residues pruned to eliminate duplicates Z: 18 5.845 1.671 0.384 0.256 0.706 0.294 CB 1.149 17 residues pruned to eliminate duplicates Z: 6 5.213 1.617 0.597 0.759 0.800 0.200 CB 0.896 6 residues pruned to eliminate duplicates Z: 14 23.318 2.068 0.663 0.692 1.000 0.615 N 1.579 14 residues pruned to eliminate duplicates Z: 27 14.556 1.930 0.426 0.545 0.885 0.577 CB 1.122 27 residues pruned to eliminate duplicates Z: 19 17.974 1.975 0.605 0.656 0.889 0.389 CB 1.300 19 residues pruned to eliminate duplicates Z: 13 21.806 2.061 0.859 0.592 0.917 0.333 CA 1.641 13 residues pruned to eliminate duplicates Z: 19 19.260 2.072 0.656 0.662 0.889 0.556 CB 1.281 19 residues pruned to eliminate duplicates Z: 14 18.323 1.928 1.136 0.781 0.846 0.462 N 1.138 14 residues pruned to eliminate duplicates Z: 20 20.282 2.026 0.614 0.674 0.947 0.579 CB 1.280 22 residues pruned to eliminate duplicates Z: 16 21.792 2.141 0.444 0.857 0.933 0.800 CB 1.437 16 residues pruned to eliminate duplicates Z: 9 14.892 2.005 0.742 0.656 0.875 0.375 N 1.490 9 residues pruned to eliminate duplicates Z: 15 19.762 2.049 0.689 0.780 0.857 0.500 CB 1.390 15 residues pruned to eliminate duplicates Z: 21 25.259 2.036 0.754 0.844 0.900 0.550 CB 1.308 21 residues pruned to eliminate duplicates Z: 16 20.785 2.025 0.761 0.832 0.867 0.533 N 1.303 17 residues pruned to eliminate duplicates Z: 7 9.208 2.076 0.390 0.771 0.833 0.667 CB 1.230 7 residues pruned to eliminate duplicates Z: 12 7.362 1.993 0.287 0.623 0.727 0.364 CB 1.060 12 residues pruned to eliminate duplicates Z: 18 22.156 2.031 0.761 0.683 0.824 0.294 CB 1.542 18 residues pruned to eliminate duplicates Z: 6 7.647 2.029 0.478 0.628 0.800 0.400 CB 1.264 6 residues pruned to eliminate duplicates Z: 13 13.089 2.138 0.367 0.688 0.750 0.333 N 1.452 13 residues pruned to eliminate duplicates Z: 10 9.345 1.922 0.316 0.431 1.000 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 6 4.763 1.487 0.687 0.494 1.000 0.400 CB 0.854 6 residues pruned to eliminate duplicates Z: 15 6.978 1.836 0.273 0.396 0.786 0.286 CB 1.133 14 residues pruned to eliminate duplicates Z: 8 9.206 2.028 0.434 0.702 1.000 0.571 CB 0.996 7 residues pruned to eliminate duplicates Z: 7 9.014 2.114 0.266 0.842 0.833 0.333 CB 1.230 7 residues pruned to eliminate duplicates Z: 13 6.398 1.914 0.373 0.465 0.750 0.417 CB 0.971 13 residues pruned to eliminate duplicates Z: 14 12.942 2.039 0.345 0.502 0.923 0.231 CB 1.416 11 residues pruned to eliminate duplicates Z: 8 11.442 2.084 0.934 0.768 0.857 0.143 CB 0.987 8 residues pruned to eliminate duplicates Z: 11 10.236 2.035 0.378 0.576 0.900 0.300 CB 1.192 11 residues pruned to eliminate duplicates Z: 13 13.641 2.022 0.635 0.467 0.917 0.417 CB 1.343 14 residues pruned to eliminate duplicates Z: 9 12.649 2.035 0.906 0.561 0.875 0.125 CB 1.241 9 residues pruned to eliminate duplicates Z: 7 5.339 1.904 0.428 0.259 0.667 0.167 CB 1.585 7 residues pruned to eliminate duplicates Z: 8 4.546 1.930 0.509 0.194 0.714 0.143 CB 1.189 9 residues pruned to eliminate duplicates Z: 13 11.875 1.988 0.502 0.577 0.833 0.333 CB 1.279 13 residues pruned to eliminate duplicates Z: 7 3.905 1.873 0.180 0.416 0.667 0.333 CB 1.182 6 residues pruned to eliminate duplicates Z: 8 11.256 1.740 0.494 0.813 1.000 0.714 CB 1.246 14 residues pruned to eliminate duplicates Z: 7 12.390 1.781 0.515 0.878 1.000 0.667 CB 1.360 7 residues pruned to eliminate duplicates Z: 14 8.399 1.814 0.409 0.393 0.769 0.462 CB 1.326 14 residues pruned to eliminate duplicates Z: 9 5.481 1.835 0.453 0.372 0.625 0.375 N 1.334 9 residues pruned to eliminate duplicates Z: 10 8.009 1.826 0.494 0.537 0.667 0.333 N 1.416 10 residues pruned to eliminate duplicates Z: 12 8.941 1.786 0.349 0.495 0.727 0.364 CB 1.547 12 residues pruned to eliminate duplicates Z: 17 10.298 1.742 0.457 0.430 0.812 0.375 N 1.343 17 residues pruned to eliminate duplicates Z: 12 12.850 1.782 0.567 0.647 0.909 0.455 CB 1.331 8 residues pruned to eliminate duplicates Z: 10 16.334 2.005 0.725 0.892 0.889 0.889 CB 1.272 10 residues pruned to eliminate duplicates Z: 9 10.886 1.726 0.989 0.588 0.875 0.625 CB 1.178 Z: 6 10.167 1.768 1.154 0.753 0.800 0.800 CA 1.191 6 residues pruned to eliminate duplicates Z: 9 17.767 2.091 0.508 0.851 0.875 0.875 CA 1.685 17 residues pruned to eliminate duplicates Z: 9 11.972 1.839 0.203 0.908 1.000 1.000 CA 1.359 9 residues pruned to eliminate duplicates Z: 9 10.053 1.975 0.073 0.712 0.875 0.625 CB 1.581 9 residues pruned to eliminate duplicates Z: 9 8.765 2.001 0.317 0.727 0.875 0.750 CB 1.095 9 residues pruned to eliminate duplicates Z: 6 7.807 1.903 0.857 0.674 0.800 0.800 CB 1.052 5 residues pruned to eliminate duplicates Z: 9 16.935 1.948 0.687 0.862 1.000 0.750 CB 1.338 9 residues pruned to eliminate duplicates Z: 9 4.060 1.448 0.523 0.426 0.750 0.125 N 0.938 Z: 7 4.366 1.279 0.254 0.728 1.000 0.500 N 0.905 7 residues pruned to eliminate duplicates Z: 6 7.103 1.508 0.552 0.684 1.000 0.800 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 11.816 2.222 0.674 0.853 1.000 0.625 CB 0.830 24 residues pruned to eliminate duplicates Z: 10 8.504 2.125 0.385 0.819 1.000 0.667 CB 0.730 10 residues pruned to eliminate duplicates Z: 23 17.858 2.157 0.828 0.619 0.955 0.682 CB 0.905 23 residues pruned to eliminate duplicates Z: 13 14.436 2.243 0.882 0.650 1.000 0.667 CB 0.859 13 residues pruned to eliminate duplicates Z: 8 13.981 2.285 0.699 0.860 1.000 0.857 CB 1.000 8 residues pruned to eliminate duplicates Z: 19 15.126 2.146 0.741 0.466 0.944 0.611 CB 1.046 19 residues pruned to eliminate duplicates Z: 16 9.820 2.182 0.785 0.385 0.867 0.467 CB 0.849 16 residues pruned to eliminate duplicates Z: 17 10.137 2.139 0.786 0.348 0.875 0.500 CB 0.894 17 residues pruned to eliminate duplicates Z: 22 11.485 2.091 0.714 0.376 0.952 0.524 CB 0.838 22 residues pruned to eliminate duplicates Z: 21 15.097 2.146 0.811 0.426 0.950 0.550 CB 0.987 21 residues pruned to eliminate duplicates Z: 20 12.847 2.183 0.757 0.363 0.895 0.421 CB 0.995 20 residues pruned to eliminate duplicates Z: 21 11.675 2.154 0.622 0.316 0.850 0.350 CB 1.077 21 residues pruned to eliminate duplicates Z: 11 7.408 2.224 0.865 0.313 0.700 0.500 CB 0.993 11 residues pruned to eliminate duplicates Z: 20 13.637 2.137 0.695 0.435 0.895 0.474 CB 1.032 20 residues pruned to eliminate duplicates Z: 20 12.252 2.124 0.758 0.421 0.789 0.526 CB 1.035 20 residues pruned to eliminate duplicates Z: 25 11.421 1.994 0.560 0.341 0.958 0.417 CB 0.930 25 residues pruned to eliminate duplicates Z: 18 14.934 2.166 0.745 0.419 1.000 0.412 CB 1.042 16 residues pruned to eliminate duplicates Z: 20 13.184 2.150 0.690 0.410 1.000 0.526 CB 0.914 20 residues pruned to eliminate duplicates Z: 22 13.991 2.168 0.754 0.396 0.905 0.476 CB 0.991 22 residues pruned to eliminate duplicates Z: 21 12.941 2.148 0.690 0.415 0.850 0.450 CB 1.025 21 residues pruned to eliminate duplicates Z: 21 10.409 2.089 0.625 0.311 0.800 0.400 CB 1.057 21 residues pruned to eliminate duplicates Z: 19 10.833 2.104 0.696 0.389 0.944 0.444 CB 0.852 19 residues pruned to eliminate duplicates Z: 9 6.152 1.708 0.421 0.381 0.875 0.250 N 1.163 8 residues pruned to eliminate duplicates Z: 8 9.193 1.855 0.161 0.709 0.857 0.714 CB 1.557 8 residues pruned to eliminate duplicates Z: 9 17.211 2.042 0.464 0.720 1.000 0.500 CB 1.669 10 residues pruned to eliminate duplicates Z: 7 13.663 2.031 0.229 0.870 1.000 0.833 CB 1.632 7 residues pruned to eliminate duplicates Z: 9 12.011 1.994 0.362 0.710 1.000 0.750 CB 1.293 9 residues pruned to eliminate duplicates Z: 11 10.276 1.869 0.368 0.536 1.000 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 13 10.512 1.830 0.341 0.465 0.917 0.583 CB 1.397 16 residues pruned to eliminate duplicates Z: 6 5.494 1.564 0.854 0.397 1.000 0.400 CB 0.945 Z: 8 4.386 1.585 0.456 0.237 0.857 0.286 CB 1.137 14 residues pruned to eliminate duplicates Z: 9 10.953 2.088 0.520 0.476 0.875 0.500 CB 1.429 10 residues pruned to eliminate duplicates Z: 8 2.389 1.436 0.636 0.362 0.429 0.143 CB 1.040 8 residues pruned to eliminate duplicates Z: 13 10.827 1.801 0.391 0.464 0.917 0.500 CB 1.412 14 residues pruned to eliminate duplicates Z: 6 2.358 1.383 0.053 0.496 0.800 0.400 CA 0.908 6 residues pruned to eliminate duplicates Z: 13 9.132 1.802 0.232 0.467 0.917 0.417 CB 1.339 14 residues pruned to eliminate duplicates Z: 7 7.051 1.893 0.175 0.544 0.833 0.333 CB 1.486 7 residues pruned to eliminate duplicates Z: 12 9.855 1.819 0.292 0.482 0.909 0.727 CA 1.417 12 residues pruned to eliminate duplicates Z: 13 6.245 1.736 0.194 0.448 0.750 0.417 CB 1.223 13 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 6 D: 7 E: 8 F: 19 G: 8 H: 26 I: 9 J: 9 K: 10 L: 33 M: 22 N: 8 O: 12 P: 6 Q: 25 R: 11 S: 6 T: 13 U: 15 V: 25 CC for partial structure against native data = 16.84 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.589, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.733, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.723, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.718, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.713, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.701, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3329 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 662 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 30.634 2.139 0.537 0.840 0.952 0.810 CB 1.593 B: 15 21.472 2.036 0.489 0.786 0.929 0.643 N 1.586 14 residues pruned to eliminate duplicates C: 23 23.965 2.039 0.339 0.810 0.955 0.864 CB 1.496 23 residues pruned to eliminate duplicates D: 10 16.048 2.148 0.273 0.842 0.889 0.889 N 1.639 E: 24 30.853 2.143 0.567 0.833 0.957 0.826 CB 1.503 24 residues pruned to eliminate duplicates F: 23 18.874 2.001 0.326 0.799 0.909 0.682 CB 1.284 G: 7 3.440 1.697 0.122 0.336 0.833 0.500 CB 1.058 H: 6 4.771 1.905 0.256 0.870 1.000 0.800 CB 0.651 6 residues pruned to eliminate duplicates I: 22 27.178 2.137 0.371 0.840 1.000 0.667 CB 1.510 22 residues pruned to eliminate duplicates J: 12 11.070 2.074 0.359 0.525 0.818 0.455 CB 1.411 K: 14 20.289 2.023 0.584 0.835 1.000 0.538 CB 1.315 14 residues pruned to eliminate duplicates L: 24 28.048 2.073 0.611 0.762 0.957 0.565 CB 1.451 24 residues pruned to eliminate duplicates M: 8 15.568 2.147 0.495 0.801 0.857 0.857 CB 1.645 N: 24 31.561 2.150 0.542 0.828 0.957 0.870 CB 1.562 24 residues pruned to eliminate duplicates O: 22 23.585 2.058 0.411 0.880 1.000 0.857 CB 1.284 23 residues pruned to eliminate duplicates P: 12 11.046 1.878 0.493 0.509 1.000 0.545 N 1.177 13 residues pruned to eliminate duplicates Q: 8 6.415 1.664 0.284 0.764 0.857 0.857 N 1.047 R: 25 26.657 2.131 0.339 0.843 1.000 0.875 CB 1.420 25 residues pruned to eliminate duplicates S: 25 35.315 2.147 0.753 0.819 0.917 0.750 CB 1.584 25 residues pruned to eliminate duplicates T: 8 8.977 1.951 0.521 0.845 0.857 0.714 CB 0.992 U: 11 12.854 2.032 0.719 0.790 0.800 0.500 CB 1.128 11 residues pruned to eliminate duplicates V: 7 2.507 1.739 0.456 0.240 0.500 0.500 N 1.093 W: 7 6.728 1.934 0.165 0.668 0.833 0.500 CB 1.253 7 residues pruned to eliminate duplicates X: 7 9.084 2.105 0.308 0.503 1.000 0.833 CB 1.343 Y: 22 24.111 2.080 0.333 0.870 1.000 0.714 CB 1.385 22 residues pruned to eliminate duplicates Z: 16 5.919 1.995 0.242 0.326 0.800 0.400 CB 0.933 Z: 7 4.300 2.023 0.526 0.308 0.500 0.500 N 1.408 Z: 24 31.402 2.086 0.598 0.828 1.000 0.826 CB 1.479 24 residues pruned to eliminate duplicates Z: 7 3.632 1.449 0.196 0.570 0.833 0.500 CB 0.959 Z: 6 4.509 1.840 0.431 0.745 0.600 0.400 CB 1.026 Z: 14 16.725 1.991 0.233 0.847 1.000 0.692 CB 1.403 14 residues pruned to eliminate duplicates Z: 8 2.878 1.759 0.310 0.432 0.714 0.429 CB 0.709 Z: 14 15.223 1.913 0.385 0.852 0.923 0.846 CB 1.277 14 residues pruned to eliminate duplicates Z: 9 6.827 1.867 0.408 0.481 0.750 0.250 CB 1.248 Z: 8 6.682 1.806 0.424 0.688 1.000 0.714 CB 0.827 Z: 11 5.537 1.781 0.169 0.338 0.800 0.400 CB 1.254 Z: 6 2.872 1.754 0.150 0.398 0.600 0.600 CB 1.182 7 residues pruned to eliminate duplicates Z: 21 33.288 2.225 0.412 0.913 1.000 0.900 CB 1.676 21 residues pruned to eliminate duplicates Z: 6 7.479 2.059 0.049 0.751 1.000 1.000 CB 1.238 Z: 7 7.039 1.965 0.456 0.489 0.833 0.833 CB 1.219 5 residues pruned to eliminate duplicates Z: 8 9.754 1.767 0.543 0.608 0.857 0.286 O 1.424 8 residues pruned to eliminate duplicates Z: 6 6.661 1.990 0.045 0.791 0.800 0.600 CB 1.388 5 residues pruned to eliminate duplicates Z: 9 5.808 1.793 0.036 0.442 1.000 0.750 CB 1.174 Z: 9 6.432 1.606 0.702 0.348 0.750 0.500 N 1.308 Z: 7 4.071 1.744 -0.113 0.621 0.833 0.667 CB 1.150 Z: 6 5.596 1.733 0.104 0.748 0.800 0.800 CB 1.310 Z: 11 4.100 1.636 0.470 0.353 0.600 0.400 CB 1.053 Z: 9 3.972 1.773 -0.102 0.382 0.875 0.625 CB 1.144 9 residues pruned to eliminate duplicates Z: 9 10.290 1.910 0.366 0.485 1.000 0.625 CB 1.416 9 residues pruned to eliminate duplicates Z: 9 8.292 1.876 0.579 0.839 1.000 1.000 CB 0.739 Z: 10 6.018 2.045 0.196 0.332 0.778 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 14 16.476 1.954 0.450 0.862 0.923 0.846 CB 1.284 14 residues pruned to eliminate duplicates Z: 17 19.700 1.947 0.686 0.634 0.938 0.688 N 1.411 17 residues pruned to eliminate duplicates Z: 9 7.614 1.600 0.337 0.591 0.875 0.625 CB 1.318 Z: 10 11.224 1.804 0.561 0.782 0.778 0.444 CB 1.332 9 residues pruned to eliminate duplicates Z: 10 7.654 1.996 0.634 0.704 1.000 0.667 CB 0.650 Z: 24 26.499 2.135 0.306 0.785 0.913 0.739 CB 1.689 24 residues pruned to eliminate duplicates Z: 11 3.236 1.711 0.236 0.134 0.600 0.300 CB 1.272 Z: 12 2.748 1.371 0.192 0.662 0.636 0.455 CB 0.686 Z: 12 4.383 1.484 0.785 0.787 0.818 0.455 CB 0.474 Z: 8 7.039 1.628 0.083 0.707 1.000 0.571 CB 1.250 Z: 8 6.514 1.724 0.261 0.652 1.000 0.714 CB 0.983 Z: 7 2.197 1.970 -0.115 0.425 0.833 0.500 CB 0.667 Z: 15 11.516 2.096 0.275 0.747 0.929 0.643 CB 0.995 15 residues pruned to eliminate duplicates Z: 22 32.544 2.155 0.693 0.840 1.000 0.857 CB 1.453 22 residues pruned to eliminate duplicates Z: 8 2.733 1.847 0.414 0.347 0.429 0.429 CB 1.089 8 residues pruned to eliminate duplicates Z: 6 6.218 1.897 0.281 0.381 0.800 0.400 CB 1.624 Z: 11 8.804 1.960 0.366 0.411 0.800 0.500 CB 1.427 10 residues pruned to eliminate duplicates Z: 8 4.766 1.829 0.412 0.709 0.857 0.571 CB 0.673 7 residues pruned to eliminate duplicates Z: 9 4.656 1.467 0.062 0.616 0.875 0.250 N 1.082 Z: 22 31.021 2.174 0.358 0.873 1.000 0.857 CB 1.671 22 residues pruned to eliminate duplicates Z: 6 6.783 1.894 0.125 0.693 0.800 0.600 N 1.492 6 residues pruned to eliminate duplicates Z: 11 3.943 1.539 0.755 0.360 0.600 0.300 CB 0.895 Z: 7 5.486 1.776 0.549 0.416 0.833 0.333 N 1.066 7 residues pruned to eliminate duplicates Z: 10 4.660 1.519 0.147 0.352 0.778 0.444 O 1.345 Z: 10 3.361 1.560 0.425 0.172 0.778 0.333 CB 0.965 Z: 9 16.343 2.329 0.278 0.904 1.000 0.875 CB 1.382 9 residues pruned to eliminate duplicates Z: 11 6.760 1.795 0.156 0.536 0.800 0.500 CB 1.243 Z: 9 5.121 1.766 0.199 0.488 0.875 0.625 CB 0.990 9 residues pruned to eliminate duplicates Z: 10 9.455 1.762 0.583 0.708 0.889 0.556 CB 1.053 9 residues pruned to eliminate duplicates Z: 6 3.188 1.777 0.132 0.386 0.800 0.200 O 1.000 Z: 8 5.870 1.657 0.377 0.656 0.857 0.571 CB 0.981 8 residues pruned to eliminate duplicates Z: 7 4.805 1.906 0.131 0.596 0.833 0.833 CB 0.996 7 residues pruned to eliminate duplicates Z: 14 5.766 1.738 0.035 0.558 0.692 0.462 CB 1.213 11 residues pruned to eliminate duplicates Z: 6 6.222 2.033 0.638 0.470 0.600 0.600 CB 1.436 7 residues pruned to eliminate duplicates Z: 7 5.364 1.942 0.497 0.627 0.667 0.667 CB 1.002 7 residues pruned to eliminate duplicates Z: 11 11.103 2.072 0.344 0.814 0.900 0.700 CB 1.067 11 residues pruned to eliminate duplicates Z: 18 4.515 1.437 0.312 0.292 0.706 0.176 CB 1.039 Z: 6 13.104 2.277 0.331 0.681 1.000 0.800 N 1.637 6 residues pruned to eliminate duplicates Z: 15 20.913 2.064 0.760 0.846 1.000 0.643 CB 1.144 15 residues pruned to eliminate duplicates Z: 10 6.166 2.007 0.283 0.376 0.778 0.556 CB 1.172 Z: 23 21.541 1.895 0.257 0.881 1.000 0.773 CB 1.395 23 residues pruned to eliminate duplicates Z: 9 4.064 1.532 0.219 0.633 0.875 0.625 CB 0.776 Z: 24 30.663 2.140 0.598 0.823 0.957 0.826 CB 1.477 24 residues pruned to eliminate duplicates Z: 11 6.430 1.598 0.301 0.557 0.900 0.600 CB 1.028 10 residues pruned to eliminate duplicates Z: 24 26.476 2.147 0.463 0.806 0.957 0.696 CB 1.407 24 residues pruned to eliminate duplicates Z: 7 2.928 1.395 0.458 0.249 0.833 0.333 N 0.942 6 residues pruned to eliminate duplicates Z: 9 4.161 1.632 -0.125 0.590 1.000 0.500 CB 0.945 Z: 25 31.589 2.129 0.600 0.805 0.958 0.917 CB 1.513 25 residues pruned to eliminate duplicates Z: 6 2.667 1.724 0.215 0.346 0.600 0.400 N 1.122 7 1.612 1.702 0.507 0.241 0.833 0.333 CB 0.415 ? 8 1.874 1.658 0.315 0.268 0.571 0.429 N 0.741 ? Z: 7 2.362 1.246 0.536 0.312 0.667 0.500 O 0.931 13 residues pruned to eliminate duplicates Z: 7 2.679 1.767 0.193 0.292 0.500 0.500 CB 1.309 Z: 23 26.918 2.189 0.337 0.861 1.000 0.773 CB 1.440 23 residues pruned to eliminate duplicates Z: 7 3.513 1.720 -0.016 0.570 0.833 0.667 CB 0.950 Z: 7 8.327 1.864 0.432 0.631 0.833 0.667 CB 1.351 7 residues pruned to eliminate duplicates Z: 6 8.420 1.797 0.361 0.764 1.000 1.000 N 1.218 8 residues pruned to eliminate duplicates Z: 9 11.456 1.883 0.609 0.808 1.000 0.625 CB 1.022 9 residues pruned to eliminate duplicates Z: 10 10.647 1.952 0.418 0.572 0.889 0.556 N 1.346 10 residues pruned to eliminate duplicates Z: 8 5.760 1.720 0.329 0.551 0.857 0.571 CB 1.057 9 residues pruned to eliminate duplicates 6 1.451 1.218 -0.047 0.435 0.800 0.600 N 0.747 ? Z: 26 20.310 1.950 0.717 0.517 0.920 0.360 CB 1.297 27 residues pruned to eliminate duplicates Z: 12 12.709 1.771 0.721 0.770 0.909 0.364 CB 1.088 10 residues pruned to eliminate duplicates Z: 14 9.858 1.951 0.261 0.563 0.846 0.692 CB 1.236 Z: 6 7.854 1.973 0.212 0.766 0.800 0.800 CB 1.449 6 residues pruned to eliminate duplicates Z: 8 4.857 1.720 0.047 0.493 1.000 0.571 CB 1.027 7 residues pruned to eliminate duplicates Z: 10 8.798 1.969 0.491 0.425 0.889 0.556 CB 1.215 9 residues pruned to eliminate duplicates Z: 8 5.919 1.648 0.058 0.557 0.857 0.286 N 1.415 10 residues pruned to eliminate duplicates 6 1.657 1.720 -0.195 0.401 0.800 0.600 CB 0.742 ? Z: 10 3.914 1.494 0.306 0.207 0.889 0.444 N 1.064 Z: 6 3.000 1.428 0.696 0.539 0.600 0.600 CB 0.889 8 1.943 1.287 0.474 0.369 0.571 0.429 CB 0.780 ? Z: 21 8.297 1.848 0.576 0.336 0.650 0.300 CB 1.172 21 residues pruned to eliminate duplicates 7 1.927 1.503 0.046 0.326 0.500 0.333 O 1.212 ? Z: 6 2.287 1.569 0.362 0.365 1.000 0.600 CB 0.553 Z: 14 13.704 1.924 0.563 0.484 0.846 0.385 CB 1.518 14 residues pruned to eliminate duplicates Z: 14 6.687 1.886 0.321 0.466 0.769 0.615 CB 1.003 14 residues pruned to eliminate duplicates Z: 7 3.079 1.459 0.549 0.224 0.667 0.333 CB 1.152 Z: 20 23.128 2.167 0.367 0.852 0.895 0.789 CB 1.480 20 residues pruned to eliminate duplicates 6 1.958 1.675 0.376 0.270 0.400 0.400 O 1.234 ? Z: 14 9.383 1.912 0.118 0.559 0.923 0.692 CB 1.246 15 residues pruned to eliminate duplicates 7 1.104 1.687 0.064 0.131 0.667 0.667 N 0.596 ? Z: 9 2.670 1.270 0.487 0.260 0.875 0.250 CB 0.751 Z: 6 5.058 1.270 0.374 0.773 1.000 0.800 C 1.018 Z: 17 10.244 1.580 0.597 0.791 0.812 0.562 CB 0.968 Z: 7 6.552 1.677 0.228 0.475 1.000 0.333 CB 1.332 Z: 7 10.714 1.896 0.338 0.628 1.000 0.667 CB 1.528 7 residues pruned to eliminate duplicates Z: 8 4.148 1.787 0.169 0.437 0.714 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 7 4.656 1.717 0.562 0.711 1.000 0.667 CB 0.585 Z: 9 6.918 1.656 0.426 0.620 0.875 0.375 CB 1.057 Z: 7 3.681 1.821 0.738 0.246 0.667 0.500 CB 0.955 Z: 7 2.016 1.590 0.597 0.202 0.500 0.167 N 0.924 Z: 11 6.265 1.605 0.340 0.785 0.800 0.300 CB 0.896 11 residues pruned to eliminate duplicates Z: 17 10.657 1.667 0.642 0.786 0.750 0.625 CB 1.009 16 residues pruned to eliminate duplicates Z: 18 10.944 1.612 0.635 0.495 0.765 0.529 N 1.324 20 residues pruned to eliminate duplicates Z: 7 2.714 1.644 0.335 0.276 0.500 0.333 CB 1.301 6 1.150 1.153 0.834 0.430 0.400 0.400 N 0.654 ? Z: 17 8.448 1.793 0.371 0.485 0.688 0.375 CB 1.270 17 residues pruned to eliminate duplicates Z: 6 5.073 1.726 0.660 0.793 1.000 0.600 CB 0.612 Z: 6 3.406 1.016 0.997 0.576 1.000 0.200 CB 0.698 Z: 11 6.790 2.077 0.188 0.418 1.000 0.700 CB 0.947 15 residues pruned to eliminate duplicates Z: 7 9.191 2.192 0.177 0.848 0.833 0.833 CB 1.295 7 residues pruned to eliminate duplicates 6 1.794 1.322 0.873 0.301 0.600 0.400 CB 0.675 ? Z: 6 8.083 1.877 0.761 0.568 1.000 0.200 CB 1.024 6 residues pruned to eliminate duplicates Z: 12 11.273 2.105 0.439 0.638 0.818 0.545 CB 1.205 11 residues pruned to eliminate duplicates Z: 6 3.211 1.343 0.563 0.578 0.800 0.400 N 0.794 Z: 8 3.937 1.691 0.456 0.281 0.714 0.429 CB 1.082 7 residues pruned to eliminate duplicates Z: 7 3.722 1.176 0.340 0.774 0.833 0.833 CB 0.909 7 residues pruned to eliminate duplicates Z: 22 26.164 2.025 0.600 0.853 1.000 0.714 CB 1.302 22 residues pruned to eliminate duplicates Z: 7 4.071 1.817 0.027 0.735 1.000 0.833 CB 0.721 Z: 8 10.379 1.596 0.431 0.846 1.000 1.000 CB 1.276 10 residues pruned to eliminate duplicates Z: 9 4.983 1.599 0.131 0.542 0.875 0.375 CB 1.069 9 residues pruned to eliminate duplicates Z: 6 8.029 1.606 0.642 0.546 1.000 0.600 CB 1.302 6 residues pruned to eliminate duplicates Z: 9 2.369 1.711 0.291 0.475 0.875 0.875 CB 0.444 Z: 6 3.045 1.386 0.397 0.302 0.800 0.400 N 1.095 Z: 6 3.093 1.825 0.002 0.691 0.800 0.800 CB 0.794 6 residues pruned to eliminate duplicates Z: 9 5.672 1.864 0.593 0.384 0.625 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 15 15.302 1.728 0.522 0.843 1.000 0.643 CB 1.158 12 residues pruned to eliminate duplicates Z: 14 9.863 1.766 0.342 0.751 0.923 0.538 CB 1.000 14 residues pruned to eliminate duplicates Z: 8 3.737 1.997 0.289 0.537 0.571 0.429 CB 0.926 8 residues pruned to eliminate duplicates Z: 9 5.815 1.917 -0.050 0.621 0.750 0.750 CB 1.343 9 residues pruned to eliminate duplicates 8 1.518 1.682 0.118 0.321 0.714 0.286 CB 0.520 ? Z: 10 3.418 1.420 0.552 0.189 0.889 0.444 CB 0.844 Z: 13 6.421 1.513 0.807 0.220 0.750 0.250 N 1.256 Z: 6 2.556 1.530 0.032 0.673 0.800 0.400 CB 0.772 Z: 8 6.479 1.600 0.078 0.779 1.000 1.000 O 1.111 Z: 6 3.461 1.383 0.691 0.340 0.800 0.400 C 0.985 Z: 6 4.076 1.590 0.621 0.364 0.800 0.400 CA 1.023 Z: 8 4.265 1.605 0.127 0.600 0.857 0.857 CB 0.945 8 residues pruned to eliminate duplicates Z: 22 8.368 1.799 0.768 0.279 0.762 0.524 CB 0.967 22 residues pruned to eliminate duplicates Z: 8 5.128 1.604 0.616 0.563 0.857 0.286 N 0.821 Z: 25 15.250 2.120 0.471 0.410 0.875 0.542 CB 1.253 11 residues pruned to eliminate duplicates Z: 8 2.229 1.250 0.573 0.206 0.571 0.429 CA 1.062 Z: 9 2.336 1.481 0.171 0.245 0.625 0.375 O 1.022 Z: 9 15.351 2.219 0.634 0.849 1.000 0.625 CB 1.110 9 residues pruned to eliminate duplicates Z: 6 2.326 1.398 0.718 0.450 0.600 0.600 N 0.760 6 residues pruned to eliminate duplicates Z: 6 6.718 1.631 0.284 0.575 1.000 0.600 O 1.334 Z: 8 4.745 1.691 0.490 0.341 1.000 0.286 CB 0.846 8 residues pruned to eliminate duplicates Z: 7 2.274 1.871 0.013 0.637 1.000 0.667 CB 0.431 Z: 7 5.104 1.904 0.218 0.464 0.833 0.333 N 1.118 7 residues pruned to eliminate duplicates Z: 11 9.058 1.997 0.264 0.634 1.000 0.500 CB 1.001 18 residues pruned to eliminate duplicates Z: 8 4.666 1.575 0.490 0.261 0.857 0.286 CB 1.151 8 residues pruned to eliminate duplicates 7 1.787 1.309 0.504 0.282 0.500 0.333 CB 0.949 ? Z: 11 4.419 1.491 0.572 0.166 0.800 0.600 CB 1.119 Z: 7 3.779 1.446 0.674 0.335 0.833 0.333 CB 0.916 Z: 8 6.505 1.548 0.644 0.555 0.857 0.571 CB 1.068 Z: 7 3.076 1.801 0.361 0.121 0.833 0.500 CB 0.989 Using tripeptides from previous cycle as seeds Z: 10 2.903 1.577 0.295 0.240 0.556 0.444 N 1.153 7 residues pruned to eliminate duplicates Z: 6 2.607 1.549 0.363 0.260 0.800 0.200 CB 0.908 Z: 8 4.500 1.428 0.753 0.447 0.857 0.429 N 0.837 5 residues pruned to eliminate duplicates Z: 6 3.150 1.282 1.083 0.276 0.800 0.400 CA 0.849 7 1.979 1.511 0.221 0.269 0.500 0.167 CB 1.139 ? Z: 6 11.099 1.710 0.976 0.753 1.000 0.600 CB 1.172 6 residues pruned to eliminate duplicates Z: 6 11.576 1.704 1.240 0.622 1.000 0.400 CB 1.209 7 residues pruned to eliminate duplicates Z: 6 6.851 1.667 0.440 0.684 1.000 0.800 N 1.078 6 residues pruned to eliminate duplicates Z: 6 8.709 1.885 0.469 0.737 1.000 0.400 N 1.137 5 residues pruned to eliminate duplicates Z: 14 7.940 1.593 0.587 0.717 0.692 0.385 CB 1.034 14 residues pruned to eliminate duplicates Z: 10 7.709 1.505 0.872 0.535 0.667 0.222 N 1.322 10 residues pruned to eliminate duplicates Z: 14 9.393 1.694 0.599 0.557 0.692 0.462 CB 1.314 14 residues pruned to eliminate duplicates Z: 13 10.399 1.793 0.532 0.645 0.833 0.583 CB 1.145 13 residues pruned to eliminate duplicates Z: 12 8.496 1.797 0.756 0.681 0.727 0.364 CB 0.945 12 residues pruned to eliminate duplicates Z: 10 11.200 1.823 0.555 0.821 0.778 0.444 CB 1.281 10 residues pruned to eliminate duplicates Z: 13 10.646 1.824 0.470 0.671 0.833 0.417 CB 1.174 13 residues pruned to eliminate duplicates Z: 13 11.427 1.790 0.576 0.752 0.917 0.667 CB 1.019 13 residues pruned to eliminate duplicates Z: 13 9.531 1.738 0.686 0.693 0.833 0.250 CB 0.944 13 residues pruned to eliminate duplicates Z: 6 3.409 2.102 0.432 0.370 0.600 0.400 CB 0.971 6 residues pruned to eliminate duplicates Z: 11 10.995 1.854 0.454 0.791 0.900 0.500 CB 1.110 11 residues pruned to eliminate duplicates Z: 16 10.672 1.766 0.494 0.675 0.800 0.267 CB 1.110 16 residues pruned to eliminate duplicates Z: 16 9.707 1.781 0.629 0.675 0.733 0.400 CB 1.002 16 residues pruned to eliminate duplicates Z: 14 8.798 1.667 0.496 0.731 0.769 0.154 CB 1.033 14 residues pruned to eliminate duplicates Z: 9 5.818 1.799 0.439 0.712 0.625 0.500 CB 1.049 9 residues pruned to eliminate duplicates Z: 7 7.233 2.031 0.478 0.182 1.000 0.333 CB 1.442 6 residues pruned to eliminate duplicates Z: 6 7.186 1.671 0.881 0.405 1.000 0.400 CA 1.129 6 residues pruned to eliminate duplicates Z: 7 5.415 2.134 0.043 0.187 0.833 0.167 CB 1.735 7 residues pruned to eliminate duplicates Z: 7 6.117 1.817 0.121 0.545 1.000 0.500 CB 1.173 6 residues pruned to eliminate duplicates Z: 7 2.224 1.535 0.252 0.462 0.500 0.333 CB 0.982 Z: 6 2.130 1.788 0.109 0.336 0.400 0.000 N 1.436 5 residues pruned to eliminate duplicates Z: 12 3.786 1.722 0.398 0.183 0.636 0.182 CB 1.091 9 residues pruned to eliminate duplicates Z: 11 2.886 1.706 0.416 0.187 0.500 0.300 CB 1.100 10 residues pruned to eliminate duplicates Z: 7 3.461 1.452 0.575 0.240 0.833 0.167 CB 1.002 5 residues pruned to eliminate duplicates Z: 6 5.728 1.927 0.449 0.626 0.800 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 17 8.566 1.904 0.141 0.517 0.938 0.688 CB 1.033 15 residues pruned to eliminate duplicates Z: 7 6.157 1.911 0.421 0.500 1.000 1.000 CB 0.926 7 residues pruned to eliminate duplicates Z: 13 9.740 1.855 0.389 0.559 0.833 0.667 CB 1.237 19 residues pruned to eliminate duplicates Z: 9 11.935 1.866 0.426 0.822 1.000 0.625 CB 1.199 7 residues pruned to eliminate duplicates Z: 8 11.871 1.906 0.453 0.783 1.000 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 8 11.479 1.927 0.501 0.767 1.000 0.571 CB 1.184 8 residues pruned to eliminate duplicates Z: 6 6.765 2.045 0.393 0.415 1.000 0.400 CB 1.161 6 residues pruned to eliminate duplicates Z: 7 11.753 2.157 0.275 0.798 1.000 0.833 CB 1.344 7 residues pruned to eliminate duplicates Z: 6 5.732 1.808 0.382 0.724 0.800 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 6 15.374 2.071 0.796 0.806 1.000 0.600 CB 1.415 6 residues pruned to eliminate duplicates Z: 7 4.969 1.755 0.224 0.686 1.000 0.500 CB 0.797 7 residues pruned to eliminate duplicates Z: 13 8.687 1.760 0.525 0.366 0.917 0.250 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 7.332 1.993 0.151 0.767 0.800 0.400 N 1.410 6 residues pruned to eliminate duplicates Z: 8 7.083 1.892 0.538 0.496 0.857 0.286 CB 1.078 8 residues pruned to eliminate duplicates Z: 10 5.676 1.867 0.541 0.406 0.667 0.222 CB 1.089 10 residues pruned to eliminate duplicates Z: 13 5.633 1.742 0.603 0.243 0.667 0.333 CB 1.175 13 residues pruned to eliminate duplicates Z: 8 9.410 1.903 0.423 0.660 1.000 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 11 7.143 1.890 0.375 0.587 1.000 0.800 CB 0.800 11 residues pruned to eliminate duplicates Z: 8 7.522 1.954 0.668 0.522 0.714 0.429 CB 1.195 8 residues pruned to eliminate duplicates Z: 13 6.520 1.834 0.712 0.315 0.667 0.250 CB 1.103 13 residues pruned to eliminate duplicates Z: 21 16.046 2.119 0.762 0.513 0.750 0.500 CB 1.264 21 residues pruned to eliminate duplicates Z: 30 26.484 2.096 0.866 0.574 0.862 0.517 CB 1.359 30 residues pruned to eliminate duplicates Z: 17 9.918 1.994 0.496 0.431 0.688 0.438 CB 1.300 17 residues pruned to eliminate duplicates Z: 20 13.102 1.918 0.790 0.458 0.737 0.421 CB 1.240 20 residues pruned to eliminate duplicates Z: 25 15.842 2.064 0.428 0.430 0.875 0.417 CB 1.348 25 residues pruned to eliminate duplicates Z: 20 16.600 2.030 0.734 0.495 0.842 0.579 CB 1.291 20 residues pruned to eliminate duplicates Z: 10 13.901 2.201 0.602 0.571 0.778 0.556 CB 1.578 10 residues pruned to eliminate duplicates Z: 16 9.249 2.089 0.192 0.421 0.800 0.400 CB 1.302 16 residues pruned to eliminate duplicates Z: 24 10.153 1.948 0.716 0.297 0.609 0.391 CB 1.305 24 residues pruned to eliminate duplicates Z: 24 21.073 2.152 0.458 0.660 0.826 0.739 CB 1.461 24 residues pruned to eliminate duplicates Z: 23 15.524 2.048 0.307 0.499 0.864 0.455 CB 1.433 23 residues pruned to eliminate duplicates Z: 24 26.973 2.181 0.494 0.691 0.913 0.696 CB 1.588 24 residues pruned to eliminate duplicates Z: 29 24.256 2.123 0.576 0.602 0.857 0.714 CB 1.450 29 residues pruned to eliminate duplicates Z: 22 24.887 2.181 0.422 0.682 0.905 0.810 CB 1.636 22 residues pruned to eliminate duplicates Z: 27 23.217 2.153 0.443 0.569 0.923 0.615 CB 1.486 27 residues pruned to eliminate duplicates Z: 24 22.622 2.151 0.544 0.601 0.870 0.652 CB 1.483 24 residues pruned to eliminate duplicates Z: 28 22.165 2.147 0.447 0.612 0.889 0.556 CB 1.389 28 residues pruned to eliminate duplicates Z: 23 21.711 2.155 0.421 0.665 0.818 0.682 CB 1.586 23 residues pruned to eliminate duplicates Z: 24 21.402 2.146 0.448 0.652 0.826 0.609 CB 1.509 24 residues pruned to eliminate duplicates Z: 25 19.138 2.175 0.306 0.599 0.875 0.750 CB 1.431 25 residues pruned to eliminate duplicates Z: 33 31.359 2.135 0.472 0.687 0.938 0.688 CB 1.585 33 residues pruned to eliminate duplicates Z: 32 33.163 2.131 0.565 0.712 0.968 0.742 CB 1.524 32 residues pruned to eliminate duplicates Z: 24 25.829 2.093 0.602 0.626 0.870 0.696 CB 1.641 24 residues pruned to eliminate duplicates Z: 31 31.474 2.113 0.657 0.661 0.900 0.600 CB 1.571 31 residues pruned to eliminate duplicates Z: 28 29.876 2.139 0.474 0.750 0.926 0.741 CB 1.575 28 residues pruned to eliminate duplicates Z: 31 29.021 2.114 0.640 0.680 0.900 0.667 CB 1.439 32 residues pruned to eliminate duplicates Z: 15 21.879 2.143 0.432 0.777 0.929 0.643 CB 1.607 15 residues pruned to eliminate duplicates Z: 9 6.238 1.870 0.782 0.324 0.750 0.250 CB 1.070 16 residues pruned to eliminate duplicates Z: 7 3.321 1.983 0.512 0.252 0.667 0.167 CB 0.902 7 residues pruned to eliminate duplicates Z: 19 21.112 2.198 0.349 0.688 0.889 0.389 CB 1.590 19 residues pruned to eliminate duplicates Z: 21 15.113 2.099 0.354 0.554 0.900 0.450 CB 1.254 21 residues pruned to eliminate duplicates Z: 21 19.040 2.108 0.632 0.582 0.900 0.500 CB 1.271 21 residues pruned to eliminate duplicates Z: 15 21.115 2.133 0.674 0.654 0.857 0.571 CB 1.598 15 residues pruned to eliminate duplicates Z: 20 24.013 2.184 0.388 0.849 0.947 0.684 CB 1.422 20 residues pruned to eliminate duplicates Z: 15 18.216 2.192 0.407 0.693 0.929 0.500 CB 1.425 15 residues pruned to eliminate duplicates Z: 8 16.700 2.254 0.763 0.613 0.857 0.571 CB 1.666 8 residues pruned to eliminate duplicates Z: 16 14.289 2.075 0.693 0.612 0.733 0.400 CB 1.288 16 residues pruned to eliminate duplicates Z: 16 19.880 2.077 0.735 0.663 0.867 0.400 CB 1.414 16 residues pruned to eliminate duplicates Z: 21 12.725 1.935 0.595 0.568 0.700 0.400 CB 1.233 21 residues pruned to eliminate duplicates Z: 20 28.478 2.193 0.717 0.796 0.947 0.526 CB 1.413 20 residues pruned to eliminate duplicates Z: 22 22.577 2.071 0.549 0.730 0.857 0.238 CB 1.456 22 residues pruned to eliminate duplicates Z: 22 26.389 2.111 0.526 0.768 0.952 0.524 CB 1.480 23 residues pruned to eliminate duplicates Z: 23 22.251 1.967 0.677 0.799 0.818 0.500 CB 1.354 23 residues pruned to eliminate duplicates Z: 6 8.176 1.987 0.324 0.728 1.000 0.800 CB 1.132 5 residues pruned to eliminate duplicates Z: 6 2.715 1.508 0.169 0.396 1.000 0.800 CB 0.768 6 residues pruned to eliminate duplicates Z: 12 11.164 1.950 0.512 0.548 0.909 0.364 CB 1.198 12 residues pruned to eliminate duplicates Z: 12 11.858 1.915 0.623 0.421 0.909 0.455 N 1.374 12 residues pruned to eliminate duplicates Z: 11 7.522 1.668 0.615 0.599 0.800 0.500 N 1.005 11 residues pruned to eliminate duplicates Z: 7 12.275 1.944 1.007 0.586 0.833 0.333 N 1.419 Z: 7 13.376 1.910 0.914 0.706 0.833 0.500 CA 1.487 7 residues pruned to eliminate duplicates Z: 8 14.771 2.130 0.337 0.831 0.857 0.857 CB 1.718 14 residues pruned to eliminate duplicates Z: 10 14.799 2.099 0.205 0.841 0.889 0.778 CB 1.636 10 residues pruned to eliminate duplicates Z: 8 14.817 2.205 0.672 0.664 0.857 0.714 N 1.523 8 residues pruned to eliminate duplicates Z: 11 18.803 2.088 0.445 0.822 0.900 0.800 CA 1.656 11 residues pruned to eliminate duplicates Z: 11 10.868 1.937 0.309 0.630 0.800 0.700 N 1.500 11 residues pruned to eliminate duplicates Z: 11 7.647 1.935 0.359 0.382 0.900 0.500 N 1.158 11 residues pruned to eliminate duplicates Z: 7 9.859 2.071 0.750 0.561 0.833 0.667 CB 1.256 6 residues pruned to eliminate duplicates Z: 7 3.207 1.068 0.477 0.674 1.000 0.167 CB 0.707 Z: 9 16.042 2.391 0.441 0.881 1.000 0.875 CB 1.192 10 residues pruned to eliminate duplicates Z: 19 12.870 2.132 0.697 0.539 0.889 0.667 CB 0.908 19 residues pruned to eliminate duplicates Z: 25 13.705 2.170 0.450 0.459 0.917 0.542 CB 1.011 37 residues pruned to eliminate duplicates Z: 25 16.492 2.232 0.592 0.505 0.875 0.500 CB 1.077 23 residues pruned to eliminate duplicates Z: 19 15.213 2.221 0.517 0.538 0.889 0.611 CB 1.153 19 residues pruned to eliminate duplicates Z: 9 16.345 2.381 0.394 0.825 1.000 0.500 CB 1.314 9 residues pruned to eliminate duplicates Z: 9 4.779 2.147 0.532 0.242 0.625 0.375 CB 1.107 9 residues pruned to eliminate duplicates Z: 20 13.471 2.144 0.504 0.519 0.842 0.632 CB 1.117 20 residues pruned to eliminate duplicates Z: 16 15.652 2.296 0.565 0.611 1.000 0.533 CB 1.013 16 residues pruned to eliminate duplicates Z: 18 16.728 2.146 0.849 0.598 0.882 0.588 CB 1.056 18 residues pruned to eliminate duplicates Z: 17 14.340 2.208 0.654 0.545 0.812 0.438 CB 1.156 17 residues pruned to eliminate duplicates Z: 17 12.385 2.150 0.633 0.594 0.875 0.562 CB 0.921 17 residues pruned to eliminate duplicates Z: 25 15.533 2.197 0.561 0.434 0.875 0.542 CB 1.130 25 residues pruned to eliminate duplicates Z: 12 8.447 1.995 0.352 0.490 0.909 0.636 CB 1.049 12 residues pruned to eliminate duplicates Z: 8 4.537 2.129 0.756 0.348 0.571 0.429 CB 0.946 8 residues pruned to eliminate duplicates Z: 25 18.699 2.230 0.684 0.557 0.875 0.625 CB 1.098 25 residues pruned to eliminate duplicates Z: 25 19.530 2.124 0.714 0.569 0.917 0.750 CB 1.118 27 residues pruned to eliminate duplicates Z: 13 9.858 2.279 0.259 0.449 1.000 0.417 CB 1.044 13 residues pruned to eliminate duplicates Z: 12 9.723 2.185 0.440 0.335 1.000 0.273 CB 1.116 11 residues pruned to eliminate duplicates Z: 7 8.669 2.002 -0.064 0.723 1.000 0.667 CB 1.545 7 residues pruned to eliminate duplicates Z: 8 8.186 1.921 0.102 0.577 0.857 0.571 N 1.583 11 residues pruned to eliminate duplicates Z: 8 9.448 1.692 0.266 0.773 1.000 0.714 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 7.344 1.841 0.312 0.662 0.857 0.429 CB 1.153 8 residues pruned to eliminate duplicates Z: 10 11.080 1.815 0.494 0.633 0.889 0.444 CB 1.352 11 residues pruned to eliminate duplicates Z: 6 5.073 1.594 0.641 0.366 0.800 0.400 N 1.252 6 residues pruned to eliminate duplicates Z: 11 5.160 1.922 0.381 0.315 0.700 0.400 CB 1.077 11 residues pruned to eliminate duplicates Z: 11 4.944 1.900 0.374 0.379 0.700 0.600 CB 0.973 11 residues pruned to eliminate duplicates Z: 6 4.199 1.659 0.359 0.240 0.800 0.200 CB 1.406 6 residues pruned to eliminate duplicates Z: 10 9.244 1.945 0.239 0.537 0.889 0.444 CB 1.387 11 residues pruned to eliminate duplicates Z: 8 3.713 1.498 0.794 0.582 0.571 0.429 CB 0.845 Z: 6 4.151 1.533 0.151 0.586 0.800 0.400 N 1.212 6 residues pruned to eliminate duplicates Z: 6 2.549 1.612 0.285 0.491 0.800 0.600 N 0.694 6 residues pruned to eliminate duplicates Z: 6 3.925 1.637 0.229 0.443 0.800 0.600 CB 1.157 6 residues pruned to eliminate duplicates Z: 7 4.468 1.501 0.710 0.660 0.667 0.500 CB 0.919 7 residues pruned to eliminate duplicates Z: 10 7.191 1.721 0.661 0.560 0.778 0.556 CB 1.017 10 residues pruned to eliminate duplicates Z: 7 6.017 2.059 0.502 0.517 0.833 0.500 CB 0.938 7 residues pruned to eliminate duplicates Z: 13 5.921 1.842 0.633 0.386 0.750 0.333 CB 0.855 13 residues pruned to eliminate duplicates Z: 14 11.449 1.883 0.763 0.468 0.769 0.308 CB 1.285 11 residues pruned to eliminate duplicates Z: 9 6.311 1.852 0.583 0.691 0.750 0.375 CB 0.852 9 residues pruned to eliminate duplicates Z: 10 8.737 1.956 0.693 0.432 0.778 0.444 CB 1.213 10 residues pruned to eliminate duplicates Z: 13 10.461 1.978 0.435 0.424 0.917 0.333 CB 1.257 13 residues pruned to eliminate duplicates Z: 14 8.122 2.006 0.311 0.409 0.769 0.462 CB 1.225 14 residues pruned to eliminate duplicates Z: 9 5.386 2.012 0.608 0.307 0.625 0.125 CB 1.166 9 residues pruned to eliminate duplicates Z: 16 8.830 1.876 0.615 0.340 0.733 0.200 CB 1.222 15 residues pruned to eliminate duplicates Z: 8 9.313 1.884 -0.088 0.837 1.000 0.714 CB 1.532 17 residues pruned to eliminate duplicates Z: 8 8.566 1.689 0.186 0.820 1.000 0.571 CB 1.225 7 residues pruned to eliminate duplicates Z: 9 6.917 1.662 0.006 0.794 1.000 0.625 CB 1.130 9 residues pruned to eliminate duplicates Z: 10 9.564 1.683 0.508 0.540 0.889 0.222 CB 1.359 10 residues pruned to eliminate duplicates Z: 20 10.022 1.846 0.391 0.490 0.737 0.368 CB 1.228 20 residues pruned to eliminate duplicates Z: 19 17.554 1.907 0.438 0.565 1.000 0.333 CB 1.417 19 residues pruned to eliminate duplicates Z: 10 9.301 1.595 0.575 0.636 0.889 0.667 N 1.222 10 residues pruned to eliminate duplicates Z: 14 3.689 1.565 0.556 0.213 0.615 0.231 N 0.958 6 residues pruned to eliminate duplicates Z: 6 7.485 1.952 0.509 0.656 0.600 0.600 N 1.637 288 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 9 D: 19 E: 8 F: 12 G: 7 H: 8 I: 10 J: 18 K: 9 L: 12 M: 32 N: 23 O: 12 P: 7 Q: 24 R: 9 S: 7 T: 12 U: 7 V: 28 CC for partial structure against native data = 15.08 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.537, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.621, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.761 for dens.mod. cycle 7 = 0.300, Contrast = 0.690, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3324 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 662 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 26.226 2.035 0.578 0.766 0.923 0.692 CB 1.370 B: 25 26.208 2.082 0.455 0.792 0.958 0.875 CB 1.425 25 residues pruned to eliminate duplicates C: 12 17.863 2.143 0.251 0.797 1.000 0.727 CB 1.549 D: 25 28.780 2.176 0.523 0.805 0.958 0.875 CB 1.417 26 residues pruned to eliminate duplicates E: 6 5.706 1.792 -0.012 0.700 1.000 0.800 N 1.201 F: 8 4.787 2.054 0.062 0.730 0.857 0.714 CB 0.787 G: 10 10.876 2.051 0.521 0.452 0.889 0.444 CB 1.373 H: 8 6.833 2.031 -0.140 0.807 0.857 0.571 O 1.320 8 residues pruned to eliminate duplicates I: 11 22.827 2.219 0.761 0.805 0.900 0.700 CB 1.574 11 residues pruned to eliminate duplicates J: 11 17.294 2.157 0.366 0.843 0.900 0.900 CB 1.536 11 residues pruned to eliminate duplicates K: 22 24.620 2.072 0.549 0.854 0.952 0.571 CB 1.298 L: 24 29.025 2.088 0.621 0.853 0.957 0.435 CB 1.382 22 residues pruned to eliminate duplicates M: 10 12.732 2.182 0.524 0.751 0.667 0.444 CB 1.531 10 residues pruned to eliminate duplicates N: 22 36.052 2.269 0.556 0.881 1.000 0.810 CB 1.614 22 residues pruned to eliminate duplicates O: 10 5.979 2.013 0.338 0.890 1.000 0.889 CB 0.532 P: 9 12.444 2.028 0.556 0.587 1.000 1.000 CB 1.283 Q: 6 4.211 2.023 0.435 0.298 0.600 0.600 CB 1.355 R: 11 3.242 1.745 0.086 0.188 0.700 0.600 N 1.122 S: 26 24.111 2.113 0.460 0.722 0.920 0.680 CB 1.391 26 residues pruned to eliminate duplicates T: 23 32.275 2.257 0.612 0.856 0.955 0.864 CB 1.461 23 residues pruned to eliminate duplicates 8 1.919 1.793 0.374 0.618 0.714 0.429 CB 0.369 ? U: 14 19.930 2.125 0.573 0.883 1.000 0.769 CB 1.195 14 residues pruned to eliminate duplicates V: 20 8.824 2.000 0.171 0.417 0.842 0.579 CB 1.120 W: 21 22.836 1.997 0.361 0.916 0.950 0.800 CB 1.397 21 residues pruned to eliminate duplicates X: 8 7.198 1.753 0.160 0.496 1.000 0.571 CB 1.343 Y: 8 6.184 1.527 0.304 0.711 0.857 0.571 N 1.130 5 residues pruned to eliminate duplicates Z: 10 6.672 1.760 0.371 0.301 0.889 0.556 N 1.294 11 residues pruned to eliminate duplicates Z: 25 28.174 2.021 0.634 0.857 0.958 0.750 CB 1.339 25 residues pruned to eliminate duplicates Z: 9 7.033 1.801 0.131 0.503 1.000 0.750 CB 1.217 Z: 25 30.931 2.069 0.659 0.836 0.958 0.875 CB 1.437 25 residues pruned to eliminate duplicates Z: 11 6.983 1.856 0.160 0.524 0.700 0.400 CB 1.431 Z: 7 6.122 1.829 0.036 0.530 1.000 0.667 CB 1.281 7 residues pruned to eliminate duplicates Z: 9 10.455 2.358 0.007 0.925 1.000 0.875 CB 1.092 Z: 17 7.207 1.826 0.194 0.394 0.812 0.625 CB 1.138 17 residues pruned to eliminate duplicates Z: 24 20.753 2.297 0.527 0.491 0.957 0.565 CB 1.301 9 residues pruned to eliminate duplicates Z: 24 16.048 2.256 0.493 0.491 0.783 0.435 CB 1.281 24 residues pruned to eliminate duplicates Z: 10 9.162 1.851 0.194 0.614 0.889 0.667 CB 1.395 Z: 9 7.178 2.087 -0.125 0.834 0.875 0.875 CB 1.190 Z: 23 26.353 2.092 0.516 0.871 1.000 0.636 CB 1.292 23 residues pruned to eliminate duplicates Z: 25 27.404 2.139 0.429 0.797 1.000 0.833 CB 1.412 25 residues pruned to eliminate duplicates Z: 8 4.231 2.117 0.425 0.198 0.571 0.429 CB 1.328 8 residues pruned to eliminate duplicates Z: 8 4.253 1.852 -0.130 0.444 0.714 0.286 CB 1.479 Z: 11 7.945 1.766 0.371 0.597 0.900 0.400 CB 1.051 Z: 24 27.088 2.173 0.342 0.837 0.957 0.870 CB 1.514 24 residues pruned to eliminate duplicates Z: 9 6.534 1.980 0.600 0.771 0.750 0.625 CB 0.765 Z: 24 8.093 1.911 0.337 0.320 0.783 0.261 CB 1.030 17 residues pruned to eliminate duplicates Z: 10 9.510 2.028 0.761 0.576 0.889 0.556 CB 0.928 10 residues pruned to eliminate duplicates Z: 6 6.810 1.751 0.104 0.677 1.000 0.600 N 1.338 6 residues pruned to eliminate duplicates Z: 23 21.365 2.123 0.491 0.848 0.955 0.636 CB 1.119 23 residues pruned to eliminate duplicates Z: 12 6.438 1.852 0.313 0.345 0.636 0.364 CB 1.485 11 residues pruned to eliminate duplicates Z: 9 10.243 1.975 0.304 0.824 0.875 0.750 CB 1.214 9 residues pruned to eliminate duplicates Z: 10 8.109 1.833 0.580 0.807 1.000 0.667 CB 0.714 9 residues pruned to eliminate duplicates Z: 6 3.973 1.973 0.338 0.580 0.600 0.600 N 1.039 Z: 11 12.063 1.880 0.336 0.748 0.900 0.700 CB 1.352 9 residues pruned to eliminate duplicates Z: 7 6.372 1.997 0.208 0.797 1.000 0.833 CB 0.832 Z: 8 11.004 1.919 0.553 0.871 0.857 0.857 N 1.188 Z: 14 11.785 2.223 0.428 0.662 0.769 0.615 CB 1.151 14 residues pruned to eliminate duplicates Z: 26 24.805 2.048 0.565 0.780 0.960 0.600 CB 1.260 26 residues pruned to eliminate duplicates Z: 7 5.068 1.909 0.463 0.288 0.833 0.333 CB 1.128 Z: 11 10.782 1.910 0.476 0.419 0.900 0.700 CB 1.463 11 residues pruned to eliminate duplicates Z: 7 6.600 1.985 0.336 0.448 0.833 0.500 CB 1.286 Z: 24 31.240 2.078 0.630 0.895 1.000 0.696 CB 1.378 24 residues pruned to eliminate duplicates Z: 15 10.246 1.677 0.553 0.725 0.786 0.500 CB 1.093 Z: 23 19.115 2.058 0.637 0.780 0.773 0.545 CB 1.223 23 residues pruned to eliminate duplicates Z: 7 5.245 1.831 0.102 0.634 0.833 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 9 17.510 1.970 0.476 0.773 1.000 0.875 CB 1.672 9 residues pruned to eliminate duplicates Z: 9 7.546 1.638 0.162 0.837 1.000 0.875 CB 1.049 9 residues pruned to eliminate duplicates Z: 7 5.085 2.075 0.025 0.642 0.833 0.667 CB 1.025 7 residues pruned to eliminate duplicates Z: 11 10.966 1.983 0.600 0.743 0.900 0.600 CB 0.977 10 residues pruned to eliminate duplicates Z: 7 5.533 1.765 -0.133 0.788 0.833 0.833 CB 1.376 Z: 6 7.186 2.097 0.617 0.742 0.800 0.800 CB 0.954 Z: 8 6.621 1.881 -0.081 0.740 1.000 1.000 CB 1.168 8 residues pruned to eliminate duplicates Z: 14 23.510 2.070 0.768 0.815 1.000 0.462 CB 1.354 14 residues pruned to eliminate duplicates Z: 16 10.330 1.744 0.561 0.816 0.867 0.600 CB 0.859 16 residues pruned to eliminate duplicates Z: 9 8.218 1.836 0.423 0.800 0.875 0.750 CB 0.978 8 residues pruned to eliminate duplicates Z: 9 3.719 1.798 0.086 0.488 0.875 0.750 CB 0.779 Z: 7 3.842 1.705 0.286 0.401 0.833 0.333 CB 0.953 7 residues pruned to eliminate duplicates Z: 14 7.461 1.837 0.137 0.416 0.769 0.462 CB 1.406 8 residues pruned to eliminate duplicates Z: 6 3.519 1.729 -0.105 0.487 1.000 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 6 9.047 1.752 0.456 0.818 1.000 0.600 N 1.203 7 residues pruned to eliminate duplicates Z: 23 23.427 2.092 0.279 0.867 1.000 0.818 CB 1.365 23 residues pruned to eliminate duplicates Z: 9 14.598 1.999 0.644 0.828 0.875 0.750 CB 1.351 11 residues pruned to eliminate duplicates Z: 7 4.339 1.568 0.389 0.655 1.000 0.500 CB 0.705 Z: 18 12.918 2.194 0.420 0.604 0.882 0.529 CB 1.032 18 residues pruned to eliminate duplicates Z: 17 12.886 1.690 0.388 0.870 0.875 0.750 CB 1.146 17 residues pruned to eliminate duplicates Z: 13 8.533 1.973 0.109 0.499 0.833 0.417 CB 1.352 14 residues pruned to eliminate duplicates Z: 11 6.693 1.722 0.160 0.486 0.900 0.600 CB 1.194 9 residues pruned to eliminate duplicates Z: 23 28.126 2.080 0.587 0.825 0.955 0.545 CB 1.436 23 residues pruned to eliminate duplicates Z: 21 21.305 2.038 0.447 0.861 0.900 0.650 CB 1.320 21 residues pruned to eliminate duplicates Z: 13 7.907 1.967 0.060 0.461 0.917 0.333 CB 1.242 13 residues pruned to eliminate duplicates Z: 15 4.438 1.804 0.331 0.182 0.571 0.214 CB 1.268 Z: 25 14.493 2.118 0.278 0.437 0.958 0.458 CB 1.218 25 residues pruned to eliminate duplicates Z: 8 10.162 1.967 0.016 0.656 1.000 0.857 CB 1.663 8 residues pruned to eliminate duplicates Z: 14 8.804 1.776 0.120 0.558 0.923 0.385 CB 1.257 13 residues pruned to eliminate duplicates Z: 7 5.679 1.637 0.582 0.659 1.000 0.667 CB 0.773 Z: 7 4.016 1.526 0.501 0.384 0.833 0.667 CB 0.972 Z: 7 3.533 1.917 -0.060 0.245 0.667 0.500 CB 1.612 Z: 17 12.369 2.018 0.248 0.517 1.000 0.438 CB 1.207 23 residues pruned to eliminate duplicates Z: 6 6.589 1.774 0.045 0.805 1.000 0.800 O 1.218 6 residues pruned to eliminate duplicates Z: 10 7.992 1.498 0.303 0.859 1.000 0.889 N 1.004 9 residues pruned to eliminate duplicates Z: 6 3.189 1.520 1.062 0.714 0.800 0.800 CB 0.469 Z: 9 8.180 1.862 0.226 0.812 1.000 0.750 CB 0.966 Z: 8 9.105 1.960 0.184 0.605 1.000 0.857 CB 1.342 9 residues pruned to eliminate duplicates Z: 22 31.946 2.135 0.435 0.891 1.000 0.905 CB 1.636 22 residues pruned to eliminate duplicates Z: 7 5.191 1.749 0.027 0.716 0.833 0.667 N 1.164 6 residues pruned to eliminate duplicates Z: 8 6.634 1.650 0.742 0.776 0.571 0.429 CB 1.197 Z: 16 13.134 1.900 0.426 0.809 0.800 0.733 CB 1.196 16 residues pruned to eliminate duplicates Z: 23 24.406 2.018 0.398 0.871 1.000 0.818 CB 1.344 22 residues pruned to eliminate duplicates Z: 7 8.932 1.871 0.256 0.744 1.000 0.667 CB 1.248 Z: 13 16.930 2.182 0.359 0.661 1.000 0.667 CB 1.419 16 residues pruned to eliminate duplicates Z: 6 3.878 1.633 0.174 0.584 0.800 0.400 CB 1.044 Z: 9 11.029 1.849 0.166 0.721 1.000 0.875 CB 1.483 12 residues pruned to eliminate duplicates Z: 16 6.997 1.789 0.791 0.340 0.800 0.600 CB 0.839 10 residues pruned to eliminate duplicates Z: 6 2.132 1.481 0.196 0.444 0.800 0.600 CB 0.713 Z: 10 16.182 2.099 0.206 0.816 1.000 0.778 CA 1.619 10 residues pruned to eliminate duplicates Z: 15 14.487 2.041 0.385 0.561 0.929 0.714 CB 1.390 15 residues pruned to eliminate duplicates Z: 13 10.200 2.144 0.283 0.535 0.833 0.667 CB 1.241 11 residues pruned to eliminate duplicates Z: 10 5.868 1.791 0.322 0.189 1.000 0.556 N 1.199 10 residues pruned to eliminate duplicates Z: 14 24.646 2.191 0.706 0.832 0.923 0.692 CB 1.487 14 residues pruned to eliminate duplicates Z: 9 4.305 1.835 0.636 0.609 0.750 0.500 CB 0.610 9 residues pruned to eliminate duplicates Z: 6 7.643 1.723 0.486 0.488 1.000 0.600 N 1.351 8 residues pruned to eliminate duplicates Z: 19 26.390 2.160 0.518 0.818 0.944 0.833 CB 1.524 19 residues pruned to eliminate duplicates Z: 10 9.631 1.875 0.555 0.633 0.889 0.889 CB 1.093 10 residues pruned to eliminate duplicates Z: 8 8.539 1.832 0.267 0.575 0.857 0.714 CB 1.509 8 residues pruned to eliminate duplicates Z: 8 5.346 1.633 0.310 0.563 0.857 0.429 CB 1.037 Z: 9 7.182 1.801 0.225 0.411 0.875 0.500 CB 1.445 Z: 6 3.197 1.527 0.320 0.264 0.800 0.200 CB 1.161 6 residues pruned to eliminate duplicates Z: 8 8.279 1.902 0.639 0.404 1.000 0.714 CB 1.110 8 residues pruned to eliminate duplicates 7 1.596 1.749 0.339 0.758 0.667 0.667 CB 0.332 ? Z: 10 8.121 1.953 0.263 0.518 0.889 0.333 CB 1.213 11 residues pruned to eliminate duplicates Z: 10 9.429 2.213 0.520 0.653 0.667 0.556 CB 1.215 10 residues pruned to eliminate duplicates Z: 10 6.594 1.526 0.629 0.665 1.000 0.556 CB 0.759 Z: 13 13.817 2.035 0.431 0.821 0.833 0.750 CB 1.244 13 residues pruned to eliminate duplicates Z: 23 30.906 2.210 0.573 0.840 0.955 0.682 CB 1.482 23 residues pruned to eliminate duplicates Z: 6 11.478 2.176 0.078 0.852 1.000 1.000 O 1.618 8 residues pruned to eliminate duplicates Z: 6 4.649 1.439 0.217 0.798 1.000 0.600 CB 0.914 Z: 8 12.401 2.106 0.357 0.768 1.000 0.571 CB 1.294 6 residues pruned to eliminate duplicates Z: 6 2.234 1.611 0.589 0.300 0.800 0.600 CB 0.610 Z: 6 3.922 1.531 0.026 0.804 1.000 0.600 CB 0.857 Z: 9 6.744 1.711 0.135 0.469 0.875 0.625 CB 1.449 6 residues pruned to eliminate duplicates Z: 7 5.544 1.807 0.097 0.674 0.833 0.833 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 3.273 1.286 0.539 0.493 0.800 0.400 N 0.931 Z: 8 19.575 2.066 0.559 0.914 1.000 1.000 CA 1.624 8 residues pruned to eliminate duplicates Z: 22 22.461 2.193 0.512 0.631 0.905 0.619 CB 1.445 18 residues pruned to eliminate duplicates Z: 24 31.629 2.142 0.504 0.862 1.000 0.826 CB 1.503 24 residues pruned to eliminate duplicates Z: 6 2.632 1.415 0.305 0.377 0.800 0.400 O 0.909 Z: 9 4.367 1.981 0.388 0.879 1.000 0.625 CB 0.407 8 residues pruned to eliminate duplicates Z: 7 5.107 1.420 0.850 0.654 0.833 0.500 CB 0.825 4 residues pruned to eliminate duplicates Z: 9 9.793 1.695 0.812 0.758 0.750 0.750 CB 1.195 11 residues pruned to eliminate duplicates Z: 6 4.674 1.770 0.826 0.313 0.800 0.400 CB 0.994 5 residues pruned to eliminate duplicates Z: 25 17.166 2.297 0.512 0.559 0.875 0.625 CB 1.089 25 residues pruned to eliminate duplicates Z: 10 7.557 1.730 0.409 0.490 0.889 0.667 CB 1.174 9 residues pruned to eliminate duplicates Z: 8 7.468 1.845 0.432 0.502 0.857 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 9 7.301 1.765 0.209 0.623 0.875 0.375 CB 1.232 7 residues pruned to eliminate duplicates Z: 8 4.249 1.572 0.256 0.620 0.857 0.714 CB 0.848 8 residues pruned to eliminate duplicates Z: 19 17.198 1.938 0.327 0.811 0.944 0.833 CB 1.273 19 residues pruned to eliminate duplicates Z: 10 10.016 1.876 0.196 0.740 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 8 4.333 1.664 0.395 0.407 0.857 0.429 CB 0.908 Z: 6 2.909 2.007 1.195 0.877 1.000 1.000 CB 0.214 6 residues pruned to eliminate duplicates Z: 14 12.111 1.872 0.317 0.825 0.923 0.769 CB 1.114 11 residues pruned to eliminate duplicates Z: 6 6.199 1.914 0.307 0.743 0.800 0.800 CB 1.114 Z: 7 5.488 1.944 0.447 0.404 0.833 0.667 CB 1.058 Z: 15 12.096 2.031 0.842 0.817 0.929 0.786 CB 0.706 21 residues pruned to eliminate duplicates Z: 14 4.111 1.807 0.270 0.290 0.692 0.308 CB 0.908 12 residues pruned to eliminate duplicates 7 1.709 1.561 0.172 0.250 0.667 0.500 CB 0.763 ? Z: 7 5.123 1.834 0.163 0.537 0.833 0.833 CB 1.135 Z: 16 4.812 1.944 0.377 0.233 0.667 0.333 CB 0.950 16 residues pruned to eliminate duplicates Z: 10 4.788 1.863 0.527 0.389 0.778 0.667 CB 0.811 10 residues pruned to eliminate duplicates Z: 6 2.467 1.348 0.224 0.667 1.000 0.400 O 0.573 6 1.905 1.742 0.423 0.310 0.800 0.600 CB 0.530 ? Z: 11 13.474 2.192 0.434 0.453 1.000 0.500 CB 1.422 11 residues pruned to eliminate duplicates Z: 13 9.216 1.963 0.115 0.532 0.917 0.500 CB 1.286 13 residues pruned to eliminate duplicates Z: 28 20.518 1.996 0.393 0.599 0.889 0.667 CB 1.453 35 residues pruned to eliminate duplicates Z: 12 12.007 1.671 0.304 0.868 1.000 0.636 O 1.215 8 residues pruned to eliminate duplicates Z: 6 3.139 1.283 0.265 0.770 0.800 0.600 CB 0.852 6 residues pruned to eliminate duplicates Z: 6 3.183 1.598 0.437 0.588 1.000 0.600 CB 0.570 Z: 9 10.360 1.926 0.250 0.751 0.875 0.375 CB 1.390 9 residues pruned to eliminate duplicates Z: 22 26.849 2.129 0.566 0.887 0.952 0.810 CB 1.330 22 residues pruned to eliminate duplicates Z: 12 5.860 1.670 0.523 0.268 0.727 0.091 N 1.243 Z: 6 5.098 1.958 0.624 0.298 0.600 0.400 CB 1.498 6 residues pruned to eliminate duplicates Z: 9 5.972 1.638 0.432 0.383 0.875 0.750 CB 1.165 Z: 16 13.396 1.766 0.504 0.728 0.933 0.667 CB 1.137 15 residues pruned to eliminate duplicates Z: 13 16.934 1.875 0.655 0.868 1.000 0.917 CB 1.152 14 residues pruned to eliminate duplicates Z: 8 5.336 1.706 0.447 0.447 0.857 0.286 N 1.006 6 1.560 1.526 0.184 0.368 0.600 0.400 CB 0.742 ? Z: 10 6.018 2.002 0.388 0.474 0.889 0.333 CB 0.834 10 residues pruned to eliminate duplicates Z: 8 8.008 1.704 0.359 0.715 1.000 0.857 CB 1.075 9 residues pruned to eliminate duplicates Z: 8 7.560 1.734 0.118 0.674 0.857 0.571 CB 1.465 8 residues pruned to eliminate duplicates Z: 16 13.306 1.738 0.651 0.804 0.933 0.600 CB 0.984 16 residues pruned to eliminate duplicates Z: 18 14.108 1.800 0.252 0.900 0.941 0.824 CB 1.152 18 residues pruned to eliminate duplicates Z: 11 5.937 1.719 0.074 0.701 0.800 0.600 CB 1.058 11 residues pruned to eliminate duplicates Z: 7 6.074 1.554 0.150 0.736 1.000 0.667 CB 1.123 6 residues pruned to eliminate duplicates Z: 9 5.788 1.863 0.132 0.547 0.625 0.500 CB 1.482 9 residues pruned to eliminate duplicates Z: 9 7.058 1.958 0.281 0.394 0.875 0.750 CB 1.271 9 residues pruned to eliminate duplicates Z: 6 3.848 1.640 0.395 0.561 0.800 0.600 CB 0.886 Z: 9 4.829 1.840 0.240 0.300 0.625 0.375 CB 1.497 6 residues pruned to eliminate duplicates Z: 7 5.513 1.552 0.721 0.546 0.667 0.333 N 1.208 Z: 13 8.716 1.547 0.436 0.521 0.917 0.667 CB 1.209 13 residues pruned to eliminate duplicates Z: 11 5.042 1.575 0.212 0.371 0.800 0.500 N 1.199 11 residues pruned to eliminate duplicates Z: 8 3.478 1.850 0.018 0.413 0.857 0.571 CB 0.892 8 residues pruned to eliminate duplicates Z: 26 10.907 2.093 0.451 0.498 0.720 0.400 CB 1.000 33 residues pruned to eliminate duplicates Z: 11 8.065 1.882 0.522 0.714 0.800 0.600 CB 0.917 11 residues pruned to eliminate duplicates Z: 8 7.446 1.708 0.048 0.671 1.000 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 6 3.449 1.701 0.070 0.619 1.000 0.800 CB 0.757 6 residues pruned to eliminate duplicates Z: 6 8.526 1.546 0.504 0.873 1.000 1.000 N 1.194 Z: 8 3.540 1.769 0.626 0.214 0.571 0.286 CB 1.140 14 residues pruned to eliminate duplicates Z: 10 6.818 2.120 0.164 0.582 0.778 0.667 CB 1.094 10 residues pruned to eliminate duplicates Z: 12 7.558 2.047 0.495 0.335 0.727 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 24 31.554 2.072 0.682 0.840 1.000 0.565 CB 1.409 24 residues pruned to eliminate duplicates Z: 7 6.339 1.506 0.218 0.744 1.000 0.833 N 1.135 7 residues pruned to eliminate duplicates Z: 8 3.320 1.437 0.612 0.430 0.857 0.571 N 0.680 Z: 7 4.756 1.529 0.555 0.475 0.833 0.500 CB 1.005 6 1.643 1.254 0.724 0.614 0.800 0.400 CB 0.381 ? Z: 9 10.320 1.699 0.645 0.596 0.875 0.625 N 1.361 9 residues pruned to eliminate duplicates Z: 9 7.747 1.830 0.319 0.378 0.875 0.500 CB 1.478 7 residues pruned to eliminate duplicates 6 1.548 1.509 0.090 0.300 0.600 0.600 CB 0.877 ? Z: 12 2.170 1.618 0.374 0.336 0.545 0.364 CB 0.645 Z: 6 3.295 1.629 -0.267 0.707 1.000 0.200 CB 1.023 Z: 8 3.648 1.457 0.711 0.500 0.714 0.571 C 0.774 8 1.976 1.165 0.773 0.246 0.714 0.429 CB 0.678 ? 7 1.713 1.253 0.046 0.105 0.833 0.500 N 1.058 ? Z: 6 7.865 1.683 0.812 0.381 1.000 0.600 N 1.310 6 1.313 1.192 0.342 0.296 0.800 0.400 N 0.576 ? Z: 11 3.161 1.537 0.592 0.281 0.600 0.300 CB 0.872 6 0.600 1.158 0.566 0.123 0.600 0.200 CB 0.396 ? Z: 18 19.926 2.110 0.570 0.684 0.882 0.529 CB 1.397 18 residues pruned to eliminate duplicates Z: 8 5.000 1.584 0.405 0.500 0.714 0.571 O 1.189 8 residues pruned to eliminate duplicates Z: 12 2.600 1.548 0.502 0.116 0.455 0.182 CB 1.204 12 residues pruned to eliminate duplicates Z: 7 3.369 1.702 0.483 0.340 0.833 0.167 CB 0.778 Z: 6 2.967 1.430 0.727 0.361 0.800 0.600 CB 0.781 Z: 8 2.775 1.410 0.143 0.303 0.714 0.429 CB 1.135 Using tripeptides from previous cycle as seeds Z: 6 6.819 1.775 0.273 0.487 1.000 0.800 N 1.367 7 residues pruned to eliminate duplicates Z: 6 4.425 1.497 0.571 0.341 0.800 0.600 N 1.252 7 residues pruned to eliminate duplicates Z: 6 6.058 1.858 0.352 0.476 0.800 0.600 N 1.381 6 residues pruned to eliminate duplicates Z: 12 4.764 1.709 0.351 0.226 0.727 0.545 N 1.179 11 residues pruned to eliminate duplicates Z: 7 5.220 1.530 0.418 0.283 1.000 0.167 N 1.254 7 residues pruned to eliminate duplicates Z: 12 7.554 1.790 0.616 0.222 0.909 0.545 N 1.199 11 residues pruned to eliminate duplicates Z: 19 19.955 1.793 0.442 0.894 1.000 0.889 CB 1.305 18 residues pruned to eliminate duplicates Z: 12 12.603 1.729 0.742 0.773 0.909 0.636 CB 1.090 12 residues pruned to eliminate duplicates Z: 9 7.332 1.601 0.457 0.695 0.750 0.625 CB 1.240 9 residues pruned to eliminate duplicates Z: 12 7.561 1.645 0.543 0.788 0.818 0.455 CB 0.853 12 residues pruned to eliminate duplicates Z: 11 9.934 1.905 0.268 0.876 0.900 0.800 CB 1.051 11 residues pruned to eliminate duplicates Z: 13 10.384 1.835 0.459 0.769 0.917 0.500 CB 0.963 13 residues pruned to eliminate duplicates Z: 15 10.584 1.802 0.592 0.757 0.786 0.429 CB 0.998 15 residues pruned to eliminate duplicates Z: 16 11.202 1.792 0.648 0.750 0.867 0.533 CB 0.904 16 residues pruned to eliminate duplicates Z: 15 11.223 1.733 0.438 0.735 0.929 0.714 CB 1.049 15 residues pruned to eliminate duplicates Z: 13 8.467 1.812 0.218 0.842 1.000 0.667 CB 0.825 13 residues pruned to eliminate duplicates Z: 13 11.153 1.865 0.356 0.770 0.917 0.833 CB 1.094 13 residues pruned to eliminate duplicates Z: 12 9.151 1.871 0.478 0.664 0.818 0.545 CB 1.047 12 residues pruned to eliminate duplicates Z: 15 12.924 1.809 0.647 0.778 0.857 0.571 CB 1.059 15 residues pruned to eliminate duplicates Z: 17 11.308 1.739 0.631 0.723 0.812 0.438 CB 1.002 17 residues pruned to eliminate duplicates Z: 17 14.310 1.843 0.703 0.822 0.812 0.562 CB 1.061 17 residues pruned to eliminate duplicates Z: 15 13.875 1.782 0.734 0.821 1.000 0.571 CB 0.909 15 residues pruned to eliminate duplicates Z: 11 6.581 1.640 0.111 0.487 1.000 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 8.017 1.723 0.313 0.520 1.000 0.875 CB 1.228 9 residues pruned to eliminate duplicates Z: 8 9.364 1.885 0.140 0.678 1.000 1.000 CB 1.398 8 residues pruned to eliminate duplicates Z: 9 8.728 1.737 0.319 0.529 1.000 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 8 8.795 1.873 0.107 0.723 1.000 0.857 CB 1.310 8 residues pruned to eliminate duplicates 6 1.644 1.436 0.347 0.152 0.600 0.200 CB 0.972 ? Z: 6 4.807 1.409 0.485 0.441 1.000 0.600 N 1.091 6 residues pruned to eliminate duplicates Z: 10 8.469 1.915 0.311 0.491 0.778 0.556 CB 1.460 10 residues pruned to eliminate duplicates Z: 11 7.135 1.866 0.213 0.449 0.800 0.300 CB 1.312 11 residues pruned to eliminate duplicates Z: 12 8.804 1.871 0.246 0.450 0.818 0.455 CB 1.464 12 residues pruned to eliminate duplicates Z: 8 8.238 1.955 0.454 0.615 1.000 0.286 CB 0.983 7 residues pruned to eliminate duplicates Z: 7 9.048 2.119 0.123 0.750 1.000 0.667 CB 1.242 26 residues pruned to eliminate duplicates Z: 10 8.208 1.770 0.464 0.610 0.778 0.444 CB 1.222 10 residues pruned to eliminate duplicates Z: 7 7.940 2.093 0.417 0.683 1.000 0.333 CB 0.924 7 residues pruned to eliminate duplicates Z: 9 7.054 1.871 0.438 0.528 0.875 0.250 CB 1.030 7 residues pruned to eliminate duplicates Z: 8 9.152 2.004 0.531 0.444 0.857 0.571 CA 1.394 7 residues pruned to eliminate duplicates Z: 6 4.626 1.933 0.100 0.476 0.800 0.400 CB 1.246 6 residues pruned to eliminate duplicates Z: 6 4.617 1.937 0.039 0.287 1.000 0.600 CA 1.304 6 residues pruned to eliminate duplicates Z: 6 4.653 1.981 -0.062 0.296 1.000 0.400 CA 1.407 6 residues pruned to eliminate duplicates Z: 11 7.397 1.997 0.288 0.293 0.800 0.500 CB 1.433 17 residues pruned to eliminate duplicates Z: 6 3.434 2.082 0.385 0.396 0.400 0.400 CB 1.486 6 residues pruned to eliminate duplicates Z: 7 2.991 1.822 0.054 0.405 0.500 0.167 CB 1.406 7 residues pruned to eliminate duplicates Z: 14 5.858 1.830 0.343 0.205 0.769 0.462 CB 1.219 14 residues pruned to eliminate duplicates Z: 10 5.877 2.009 0.359 0.271 0.667 0.444 CB 1.395 10 residues pruned to eliminate duplicates Z: 17 4.800 1.828 0.319 0.216 0.625 0.188 CB 1.112 9 residues pruned to eliminate duplicates Z: 6 4.439 1.625 0.085 0.417 1.000 0.200 CA 1.228 6 residues pruned to eliminate duplicates Z: 16 11.519 2.118 0.145 0.495 0.867 0.600 CB 1.422 16 residues pruned to eliminate duplicates Z: 8 10.014 2.026 0.642 0.315 1.000 0.429 CB 1.396 7 residues pruned to eliminate duplicates Z: 6 8.392 1.983 0.571 0.558 1.000 0.400 N 1.139 6 residues pruned to eliminate duplicates Z: 16 14.107 2.076 0.369 0.523 0.933 0.600 CB 1.342 16 residues pruned to eliminate duplicates Z: 18 11.293 2.124 0.231 0.499 0.765 0.471 CB 1.371 18 residues pruned to eliminate duplicates Z: 21 12.040 2.001 0.269 0.487 0.850 0.550 CB 1.264 21 residues pruned to eliminate duplicates Z: 18 14.444 2.017 0.462 0.529 0.941 0.471 CB 1.227 23 residues pruned to eliminate duplicates Z: 9 12.624 2.105 0.452 0.807 1.000 0.750 CB 1.117 9 residues pruned to eliminate duplicates Z: 9 15.143 2.084 0.447 0.731 1.000 0.375 CB 1.441 9 residues pruned to eliminate duplicates Z: 9 15.090 2.032 0.605 0.784 1.000 0.625 CB 1.273 10 residues pruned to eliminate duplicates Z: 9 12.759 2.095 0.501 0.799 0.875 0.500 CB 1.262 9 residues pruned to eliminate duplicates Z: 11 10.155 1.769 0.207 0.785 0.900 0.500 CB 1.301 11 residues pruned to eliminate duplicates Z: 9 9.668 2.099 0.304 0.770 0.875 0.750 CB 1.124 9 residues pruned to eliminate duplicates Z: 9 7.077 2.015 0.297 0.664 0.750 0.375 CB 1.096 9 residues pruned to eliminate duplicates Z: 13 8.963 1.934 0.518 0.324 0.917 0.417 CB 1.167 6 residues pruned to eliminate duplicates Z: 8 9.739 1.943 0.369 0.480 1.000 0.429 CB 1.413 17 residues pruned to eliminate duplicates Z: 8 8.798 2.012 0.226 0.546 1.000 0.571 CB 1.289 8 residues pruned to eliminate duplicates Z: 37 22.267 2.164 0.587 0.454 0.889 0.500 CB 1.274 38 residues pruned to eliminate duplicates Z: 6 7.198 1.612 0.467 0.733 1.000 0.800 CA 1.105 6 residues pruned to eliminate duplicates Z: 12 9.684 2.071 0.461 0.328 0.909 0.273 CB 1.282 12 residues pruned to eliminate duplicates Z: 39 19.059 2.118 0.537 0.400 0.895 0.395 CB 1.179 39 residues pruned to eliminate duplicates Z: 12 9.309 1.984 0.296 0.363 0.909 0.273 CB 1.392 12 residues pruned to eliminate duplicates Z: 11 11.190 1.857 0.666 0.710 1.000 0.700 CB 0.945 11 residues pruned to eliminate duplicates Z: 6 9.499 2.126 0.411 0.566 1.000 0.800 CB 1.328 6 residues pruned to eliminate duplicates Z: 6 3.518 1.982 -0.197 0.677 0.800 0.000 CB 1.050 6 residues pruned to eliminate duplicates Z: 8 4.049 1.920 0.236 0.472 0.571 0.286 N 1.162 8 residues pruned to eliminate duplicates Z: 21 19.968 2.000 0.794 0.581 0.850 0.550 CB 1.354 24 residues pruned to eliminate duplicates Z: 20 11.150 1.862 0.219 0.590 0.895 0.474 CB 1.156 20 residues pruned to eliminate duplicates Z: 27 21.272 2.168 0.368 0.614 0.885 0.654 CB 1.427 27 residues pruned to eliminate duplicates Z: 33 31.480 2.140 0.531 0.676 0.938 0.594 CB 1.541 32 residues pruned to eliminate duplicates Z: 24 31.600 2.183 0.651 0.810 0.957 0.826 CB 1.459 24 residues pruned to eliminate duplicates Z: 26 21.758 2.001 0.587 0.568 0.840 0.360 CB 1.528 26 residues pruned to eliminate duplicates Z: 30 24.683 2.067 0.624 0.654 0.828 0.586 CB 1.430 30 residues pruned to eliminate duplicates Z: 35 30.625 2.105 0.687 0.680 0.882 0.559 CB 1.420 35 residues pruned to eliminate duplicates Z: 25 34.256 2.246 0.544 0.769 1.000 0.708 CB 1.589 25 residues pruned to eliminate duplicates Z: 26 21.282 2.020 0.595 0.523 0.880 0.520 CB 1.467 26 residues pruned to eliminate duplicates Z: 23 22.040 2.160 0.435 0.602 0.909 0.773 CB 1.514 23 residues pruned to eliminate duplicates Z: 22 21.955 2.187 0.522 0.602 0.952 0.714 CB 1.371 22 residues pruned to eliminate duplicates Z: 31 26.905 2.168 0.459 0.667 0.900 0.633 CB 1.479 31 residues pruned to eliminate duplicates Z: 28 20.627 2.112 0.389 0.587 0.815 0.556 CB 1.528 28 residues pruned to eliminate duplicates Z: 20 24.722 2.249 0.384 0.686 1.000 0.737 CB 1.536 20 residues pruned to eliminate duplicates Z: 20 25.312 2.232 0.514 0.669 0.947 0.789 CB 1.551 20 residues pruned to eliminate duplicates Z: 30 28.571 2.155 0.527 0.680 0.966 0.655 CB 1.416 28 residues pruned to eliminate duplicates Z: 24 28.539 2.170 0.474 0.814 0.957 0.783 CB 1.481 24 residues pruned to eliminate duplicates Z: 30 23.905 2.149 0.493 0.644 0.897 0.724 CB 1.350 30 residues pruned to eliminate duplicates Z: 27 28.920 2.189 0.445 0.720 0.962 0.808 CB 1.529 27 residues pruned to eliminate duplicates Z: 36 25.589 2.103 0.431 0.671 0.857 0.714 CB 1.432 36 residues pruned to eliminate duplicates Z: 32 27.747 2.156 0.537 0.721 0.806 0.613 CB 1.527 32 residues pruned to eliminate duplicates Z: 26 28.163 2.183 0.520 0.719 0.920 0.720 CB 1.513 26 residues pruned to eliminate duplicates Z: 28 30.465 2.146 0.598 0.708 0.963 0.778 CB 1.469 28 residues pruned to eliminate duplicates Z: 27 28.868 2.170 0.534 0.728 0.923 0.654 CB 1.499 27 residues pruned to eliminate duplicates Z: 11 10.471 1.894 0.595 0.635 0.900 0.500 CB 1.073 11 residues pruned to eliminate duplicates Z: 12 16.218 2.002 0.789 0.642 0.818 0.636 CB 1.462 12 residues pruned to eliminate duplicates Z: 10 13.295 2.036 0.668 0.774 1.000 0.556 CB 1.024 11 residues pruned to eliminate duplicates Z: 18 23.160 2.120 0.537 0.807 0.941 0.471 CB 1.401 18 residues pruned to eliminate duplicates Z: 12 14.069 1.958 1.015 0.628 0.818 0.455 CB 1.165 12 residues pruned to eliminate duplicates Z: 19 15.403 2.033 0.518 0.561 0.889 0.500 CB 1.248 19 residues pruned to eliminate duplicates Z: 25 24.397 2.081 0.293 0.794 0.958 0.667 CB 1.492 25 residues pruned to eliminate duplicates Z: 23 24.100 2.153 0.410 0.826 0.818 0.591 CB 1.561 23 residues pruned to eliminate duplicates Z: 15 16.258 2.110 0.551 0.800 0.714 0.357 CB 1.430 15 residues pruned to eliminate duplicates Z: 24 25.463 2.064 0.509 0.787 0.913 0.522 CB 1.450 24 residues pruned to eliminate duplicates Z: 24 29.163 2.103 0.630 0.835 0.957 0.609 CB 1.389 24 residues pruned to eliminate duplicates Z: 21 29.398 2.176 0.524 0.842 1.000 0.700 CB 1.477 21 residues pruned to eliminate duplicates Z: 24 28.691 2.103 0.633 0.849 0.913 0.696 CB 1.415 24 residues pruned to eliminate duplicates Z: 24 26.720 2.109 0.561 0.792 0.870 0.565 CB 1.506 24 residues pruned to eliminate duplicates Z: 24 30.067 2.153 0.533 0.801 0.957 0.565 CB 1.526 24 residues pruned to eliminate duplicates Z: 23 31.420 2.167 0.620 0.840 0.955 0.500 CB 1.492 24 residues pruned to eliminate duplicates Z: 23 28.263 2.125 0.659 0.848 0.955 0.636 CB 1.328 23 residues pruned to eliminate duplicates Z: 22 28.120 2.140 0.482 0.831 1.000 0.667 CB 1.454 22 residues pruned to eliminate duplicates Z: 9 4.914 1.900 0.273 0.521 0.875 0.625 CB 0.804 9 residues pruned to eliminate duplicates Z: 16 22.290 2.193 0.579 0.811 0.867 0.667 CB 1.463 16 residues pruned to eliminate duplicates Z: 24 26.494 2.120 0.629 0.818 0.870 0.609 CB 1.396 24 residues pruned to eliminate duplicates Z: 11 23.586 2.214 0.560 0.828 1.000 0.900 CB 1.627 11 residues pruned to eliminate duplicates Z: 10 18.309 2.066 0.568 0.755 1.000 0.667 CB 1.501 10 residues pruned to eliminate duplicates Z: 7 4.704 2.047 0.629 0.322 0.667 0.333 CB 1.051 7 residues pruned to eliminate duplicates Z: 12 14.039 2.115 0.218 0.681 0.909 0.636 CB 1.531 12 residues pruned to eliminate duplicates Z: 10 16.573 2.266 0.371 0.712 0.889 0.667 CB 1.651 10 residues pruned to eliminate duplicates Z: 13 14.834 2.114 0.369 0.678 0.917 0.667 CB 1.370 13 residues pruned to eliminate duplicates Z: 14 15.453 2.003 0.742 0.700 0.769 0.538 CB 1.331 14 residues pruned to eliminate duplicates Z: 11 17.707 2.246 0.552 0.853 0.800 0.800 CB 1.484 11 residues pruned to eliminate duplicates Z: 11 21.209 2.203 0.705 0.892 0.900 0.800 CB 1.426 11 residues pruned to eliminate duplicates Z: 12 24.577 2.131 0.721 0.891 1.000 0.727 CB 1.452 12 residues pruned to eliminate duplicates Z: 9 7.956 1.346 0.524 0.702 1.000 0.500 CB 1.141 7 residues pruned to eliminate duplicates Z: 8 6.646 1.472 0.435 0.674 1.000 0.429 N 1.014 8 residues pruned to eliminate duplicates Z: 7 5.661 1.597 0.399 0.583 0.833 0.333 N 1.146 7 residues pruned to eliminate duplicates Z: 8 6.209 1.365 0.493 0.579 1.000 0.571 CB 1.066 8 residues pruned to eliminate duplicates Z: 9 7.295 1.520 0.284 0.668 1.000 0.625 CB 1.132 7 residues pruned to eliminate duplicates Z: 9 12.589 2.448 0.519 0.800 0.750 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 9 16.931 2.340 0.742 0.750 0.875 0.625 CB 1.343 9 residues pruned to eliminate duplicates Z: 24 18.738 2.284 0.563 0.532 0.826 0.565 CB 1.284 24 residues pruned to eliminate duplicates Z: 23 19.188 2.261 0.480 0.519 0.909 0.409 CB 1.319 23 residues pruned to eliminate duplicates Z: 26 16.827 2.255 0.419 0.467 0.880 0.640 CB 1.236 26 residues pruned to eliminate duplicates Z: 26 16.990 2.231 0.527 0.487 0.840 0.640 CB 1.203 26 residues pruned to eliminate duplicates Z: 25 20.152 2.280 0.518 0.525 0.958 0.625 CB 1.211 25 residues pruned to eliminate duplicates Z: 19 19.304 2.246 0.622 0.611 0.944 0.556 CB 1.190 19 residues pruned to eliminate duplicates Z: 20 13.660 2.298 0.335 0.609 0.842 0.421 CB 1.094 20 residues pruned to eliminate duplicates Z: 24 21.333 2.299 0.585 0.542 0.913 0.565 CB 1.283 24 residues pruned to eliminate duplicates Z: 26 16.200 2.238 0.426 0.476 0.800 0.480 CB 1.301 26 residues pruned to eliminate duplicates Z: 25 14.148 2.175 0.443 0.482 0.792 0.375 CB 1.184 25 residues pruned to eliminate duplicates Z: 24 20.739 2.302 0.514 0.534 0.913 0.478 CB 1.315 24 residues pruned to eliminate duplicates Z: 21 15.280 2.283 0.537 0.564 0.850 0.650 CB 1.077 21 residues pruned to eliminate duplicates Z: 33 15.594 1.866 0.630 0.401 0.812 0.438 CB 1.239 19 residues pruned to eliminate duplicates Z: 6 7.169 1.630 0.731 0.445 1.000 0.800 CB 1.202 6 residues pruned to eliminate duplicates Z: 23 18.714 2.252 0.646 0.584 0.818 0.500 CB 1.213 23 residues pruned to eliminate duplicates Z: 23 16.564 2.259 0.350 0.513 0.864 0.455 CB 1.324 23 residues pruned to eliminate duplicates Z: 23 19.575 2.269 0.462 0.573 0.909 0.545 CB 1.290 23 residues pruned to eliminate duplicates Z: 24 23.111 2.313 0.597 0.531 0.957 0.652 CB 1.323 24 residues pruned to eliminate duplicates Z: 24 21.563 2.347 0.525 0.554 0.957 0.565 CB 1.246 24 residues pruned to eliminate duplicates Z: 27 15.807 2.240 0.367 0.440 0.923 0.500 CB 1.166 27 residues pruned to eliminate duplicates Z: 9 11.580 2.126 0.341 0.442 0.875 0.500 CB 1.742 23 residues pruned to eliminate duplicates Z: 7 2.446 1.968 -0.533 0.894 0.833 0.833 CB 0.935 7 residues pruned to eliminate duplicates Z: 8 8.497 2.109 0.487 0.377 0.714 0.286 CB 1.635 8 residues pruned to eliminate duplicates Z: 8 9.385 2.003 0.625 0.394 0.857 0.429 CB 1.423 8 residues pruned to eliminate duplicates Z: 7 8.910 2.039 0.656 0.283 0.833 0.167 CB 1.651 7 residues pruned to eliminate duplicates Z: 7 8.388 1.997 0.766 0.455 0.667 0.167 CB 1.525 7 residues pruned to eliminate duplicates Z: 6 6.721 2.208 0.510 0.547 0.600 0.200 N 1.434 6 residues pruned to eliminate duplicates Z: 10 10.049 1.914 0.452 0.569 0.889 0.889 CB 1.268 10 residues pruned to eliminate duplicates Z: 9 13.163 2.039 0.611 0.628 1.000 0.875 CB 1.256 8 residues pruned to eliminate duplicates Z: 6 5.204 1.511 0.598 0.482 1.000 0.800 O 0.982 4 residues pruned to eliminate duplicates Z: 6 4.898 1.827 0.040 0.570 0.800 0.600 CA 1.346 Z: 6 6.178 1.730 0.474 0.254 1.000 0.400 CA 1.438 Z: 7 3.989 1.475 0.316 0.605 0.667 0.333 CB 1.138 Z: 11 5.533 1.692 0.484 0.502 0.600 0.300 CB 1.158 11 residues pruned to eliminate duplicates Z: 7 3.883 1.760 0.272 0.475 0.667 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 9 5.892 1.572 0.552 0.460 0.750 0.500 CB 1.186 9 residues pruned to eliminate duplicates Z: 10 3.741 1.669 0.214 0.332 0.667 0.444 CB 1.109 10 residues pruned to eliminate duplicates Z: 8 4.507 1.654 0.750 0.538 0.571 0.429 N 0.992 8 residues pruned to eliminate duplicates Z: 17 9.107 1.810 0.467 0.440 0.688 0.250 CB 1.327 20 residues pruned to eliminate duplicates Z: 10 11.447 2.123 0.662 0.665 0.778 0.556 CB 1.193 10 residues pruned to eliminate duplicates Z: 16 8.375 1.869 0.377 0.383 0.800 0.467 CB 1.189 16 residues pruned to eliminate duplicates Z: 7 8.367 2.211 0.751 0.334 0.833 0.167 CB 1.269 7 residues pruned to eliminate duplicates Z: 12 12.531 1.991 0.631 0.482 1.000 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 10 10.913 2.000 0.507 0.531 1.000 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 14 12.569 2.103 0.688 0.457 0.846 0.231 CB 1.212 14 residues pruned to eliminate duplicates Z: 13 10.365 2.021 0.543 0.540 1.000 0.250 CB 0.923 13 residues pruned to eliminate duplicates Z: 28 14.340 1.956 0.469 0.431 0.741 0.370 CB 1.393 36 residues pruned to eliminate duplicates Z: 17 15.311 2.067 0.528 0.582 0.812 0.500 CB 1.379 17 residues pruned to eliminate duplicates Z: 14 10.503 2.092 0.479 0.408 0.923 0.385 CB 1.124 14 residues pruned to eliminate duplicates Z: 20 15.546 1.951 0.551 0.508 0.895 0.421 CB 1.306 20 residues pruned to eliminate duplicates Z: 11 10.569 1.869 0.488 0.564 0.900 0.400 N 1.255 11 residues pruned to eliminate duplicates Z: 20 17.325 1.979 0.522 0.587 0.895 0.421 CB 1.356 19 residues pruned to eliminate duplicates Z: 8 12.708 1.769 0.553 0.871 0.857 0.571 CB 1.487 9 residues pruned to eliminate duplicates Z: 7 10.315 1.995 0.124 0.829 1.000 0.667 N 1.413 7 residues pruned to eliminate duplicates Z: 16 10.012 1.836 0.310 0.530 0.800 0.400 N 1.304 10 residues pruned to eliminate duplicates Z: 10 7.755 1.673 0.410 0.636 0.889 0.556 N 1.085 10 residues pruned to eliminate duplicates Z: 26 14.854 1.966 0.397 0.471 0.840 0.320 CB 1.326 26 residues pruned to eliminate duplicates Z: 17 9.835 1.783 0.538 0.399 0.750 0.250 N 1.330 17 residues pruned to eliminate duplicates Z: 9 5.774 1.811 0.616 0.282 0.625 0.375 N 1.427 9 residues pruned to eliminate duplicates 295 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 11 D: 9 E: 10 F: 19 G: 9 H: 9 I: 8 J: 11 K: 14 L: 8 M: 34 N: 23 O: 24 P: 11 Q: 19 R: 12 S: 10 T: 11 U: 25 CC for partial structure against native data = 14.84 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.580, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.665, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.710, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.693, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3367 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 638 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 27.775 2.159 0.397 0.854 0.957 0.783 CB 1.483 B: 9 10.735 2.322 -0.060 0.793 1.000 0.875 CB 1.344 9 residues pruned to eliminate duplicates C: 12 12.280 2.047 0.294 0.587 1.000 0.545 CB 1.286 D: 23 32.402 2.168 0.552 0.835 1.000 0.818 CB 1.537 24 residues pruned to eliminate duplicates E: 12 15.993 1.890 0.546 0.787 0.909 0.727 CB 1.411 F: 9 8.011 1.768 0.576 0.832 1.000 0.750 CB 0.763 G: 6 3.299 1.967 0.176 0.307 0.600 0.600 CB 1.318 8 residues pruned to eliminate duplicates H: 7 4.457 1.932 0.772 0.403 0.833 0.500 CB 0.707 I: 11 6.731 1.970 0.234 0.438 0.900 0.500 CB 1.037 J: 8 8.960 1.809 0.362 0.858 0.857 0.857 O 1.181 K: 9 9.182 1.993 0.146 0.772 0.875 0.750 CB 1.277 9 residues pruned to eliminate duplicates L: 13 13.015 2.048 0.560 0.553 0.833 0.500 CB 1.341 10 residues pruned to eliminate duplicates M: 19 27.728 2.272 0.518 0.799 1.000 0.667 CB 1.459 19 residues pruned to eliminate duplicates N: 12 19.180 1.921 0.665 0.820 0.909 0.636 N 1.506 12 residues pruned to eliminate duplicates O: 9 17.466 2.162 0.323 0.826 1.000 0.875 CB 1.628 P: 15 6.917 2.025 0.296 0.452 0.929 0.429 CB 0.797 7 residues pruned to eliminate duplicates Q: 11 15.125 2.071 0.440 0.803 0.900 0.800 CB 1.367 11 residues pruned to eliminate duplicates R: 9 7.628 2.156 0.480 0.374 0.875 0.750 CB 1.104 13 residues pruned to eliminate duplicates S: 13 13.326 2.135 0.459 0.646 1.000 0.667 CB 1.077 13 residues pruned to eliminate duplicates T: 6 8.426 1.862 0.272 0.643 1.000 0.400 N 1.392 U: 7 5.671 1.870 0.268 0.601 0.833 0.833 CB 1.064 V: 7 2.859 1.680 0.780 0.296 0.667 0.167 CB 0.736 W: 16 8.292 1.874 0.234 0.487 0.867 0.533 CB 1.083 X: 10 7.531 1.957 0.284 0.774 0.778 0.778 CB 1.008 Y: 6 10.863 2.053 0.603 0.872 1.000 1.000 CB 1.076 Z: 27 24.422 1.992 0.483 0.741 0.962 0.615 CB 1.359 27 residues pruned to eliminate duplicates Z: 13 6.681 1.817 0.386 0.305 0.833 0.333 CB 1.141 Z: 15 17.991 2.057 0.247 0.882 1.000 0.929 CB 1.357 9 residues pruned to eliminate duplicates Z: 21 16.746 1.978 0.461 0.855 0.900 0.700 CB 1.063 13 residues pruned to eliminate duplicates Z: 10 9.801 2.128 0.267 0.818 0.889 0.556 CB 1.034 Z: 7 10.462 1.920 0.376 0.665 1.000 0.500 CA 1.388 6 residues pruned to eliminate duplicates Z: 14 17.319 2.092 0.285 0.879 1.000 0.923 CB 1.295 15 residues pruned to eliminate duplicates Z: 6 3.798 1.919 0.346 0.773 0.800 0.800 CB 0.646 Z: 11 9.152 1.858 0.470 0.738 0.800 0.400 CB 1.071 20 residues pruned to eliminate duplicates Z: 10 7.954 1.700 0.586 0.426 0.667 0.333 N 1.592 Z: 11 3.159 1.607 0.773 0.217 0.500 0.400 CB 0.978 Z: 15 19.733 1.869 0.472 0.859 1.000 0.714 CB 1.411 14 residues pruned to eliminate duplicates Z: 25 21.810 1.989 0.331 0.834 1.000 0.792 CB 1.260 25 residues pruned to eliminate duplicates Z: 10 6.008 1.969 0.789 0.678 0.667 0.667 CB 0.724 Z: 23 19.926 1.950 0.120 0.901 1.000 0.818 CB 1.388 23 residues pruned to eliminate duplicates Z: 7 5.370 1.433 0.112 0.854 1.000 1.000 CB 1.017 Z: 9 3.672 1.533 0.224 0.207 0.750 0.375 CB 1.305 Z: 11 3.354 1.611 0.095 0.335 0.800 0.200 CB 0.901 Z: 10 8.087 1.650 0.216 0.557 0.889 0.556 CB 1.430 10 residues pruned to eliminate duplicates Z: 16 12.159 1.888 0.454 0.497 0.933 0.533 CB 1.228 16 residues pruned to eliminate duplicates Z: 6 2.957 1.487 0.563 0.322 0.600 0.400 O 1.154 11 residues pruned to eliminate duplicates Z: 8 9.325 1.803 0.313 0.655 0.857 0.571 CB 1.504 8 residues pruned to eliminate duplicates Z: 7 8.618 1.613 0.724 0.751 0.833 0.500 CA 1.214 7 residues pruned to eliminate duplicates Z: 10 8.280 1.789 0.262 0.482 0.889 0.778 CB 1.400 23 residues pruned to eliminate duplicates Z: 6 2.485 1.669 -0.028 0.668 0.800 0.800 CB 0.733 Z: 15 26.505 2.073 0.760 0.877 0.929 0.714 CB 1.518 16 residues pruned to eliminate duplicates Z: 15 6.850 1.551 0.365 0.369 0.929 0.286 CB 1.072 Z: 9 7.650 1.859 0.032 0.609 0.875 0.375 CB 1.453 Z: 8 5.283 1.823 0.108 0.519 0.857 0.429 CB 1.132 6 residues pruned to eliminate duplicates Z: 12 8.604 1.812 0.417 0.478 0.909 0.364 CB 1.136 10 residues pruned to eliminate duplicates Z: 7 3.884 1.726 0.725 0.340 0.667 0.333 CB 0.950 Z: 6 2.749 1.627 -0.168 0.603 1.000 0.600 CB 0.823 Z: 6 4.198 1.507 -0.091 0.862 1.000 0.800 CB 1.006 6 1.322 1.600 0.167 0.308 0.600 0.400 CB 0.653 ? Z: 6 3.346 1.595 0.431 0.283 0.600 0.400 CB 1.395 Z: 8 7.253 1.885 0.583 0.725 0.857 0.571 CB 0.875 7 residues pruned to eliminate duplicates Z: 12 9.450 1.737 0.192 0.562 0.909 0.636 O 1.425 Z: 15 16.002 1.974 0.517 0.774 0.857 0.643 CB 1.308 15 residues pruned to eliminate duplicates Z: 18 7.088 1.647 0.438 0.249 0.706 0.235 N 1.373 18 residues pruned to eliminate duplicates Z: 9 3.256 1.398 0.526 0.296 0.625 0.500 N 1.085 6 residues pruned to eliminate duplicates Z: 23 12.569 1.911 0.351 0.447 0.773 0.455 CB 1.419 16 residues pruned to eliminate duplicates Z: 9 6.910 1.560 0.548 0.762 0.750 0.625 CB 1.069 Z: 22 24.702 2.007 0.478 0.872 0.952 0.714 CB 1.391 21 residues pruned to eliminate duplicates Z: 8 3.510 1.584 0.414 0.201 0.714 0.286 CB 1.183 Z: 23 12.223 1.883 0.494 0.359 0.818 0.500 CB 1.318 23 residues pruned to eliminate duplicates Z: 6 5.605 1.554 0.465 0.601 0.800 0.800 N 1.250 Z: 6 7.819 1.869 0.586 0.607 1.000 0.600 CB 1.066 Z: 14 6.617 1.811 0.226 0.264 0.769 0.462 CB 1.406 14 residues pruned to eliminate duplicates Z: 14 18.558 1.882 0.728 0.818 0.923 0.692 CB 1.301 14 residues pruned to eliminate duplicates Z: 12 13.236 1.869 0.339 0.785 1.000 0.727 CB 1.241 Z: 14 18.323 2.028 0.611 0.810 1.000 0.692 CB 1.187 15 residues pruned to eliminate duplicates Z: 13 8.116 1.679 0.519 0.347 0.833 0.500 CB 1.301 13 residues pruned to eliminate duplicates Z: 14 28.842 2.187 0.740 0.859 1.000 0.769 CB 1.546 15 residues pruned to eliminate duplicates Z: 10 6.082 1.858 0.192 0.726 0.889 0.889 CB 0.840 Z: 6 2.309 1.709 -0.155 0.475 0.800 0.600 CB 0.917 Z: 25 31.785 2.142 0.603 0.811 1.000 0.833 CB 1.441 25 residues pruned to eliminate duplicates Z: 8 4.828 1.814 0.096 0.402 0.714 0.286 CB 1.424 8 residues pruned to eliminate duplicates Z: 9 7.746 1.795 0.652 0.827 1.000 0.875 CB 0.696 9 residues pruned to eliminate duplicates Z: 16 21.154 1.903 0.715 0.829 0.933 0.533 CB 1.350 16 residues pruned to eliminate duplicates Z: 10 18.352 2.046 0.613 0.853 1.000 0.778 CB 1.370 10 residues pruned to eliminate duplicates Z: 13 3.761 1.674 0.390 0.237 0.667 0.500 N 0.949 Z: 7 2.106 1.696 0.215 0.315 0.667 0.500 CB 0.768 Z: 10 13.518 2.160 0.763 0.842 1.000 0.778 CB 0.882 Z: 6 2.468 1.454 0.257 0.383 0.600 0.400 C 1.139 Z: 6 4.741 1.790 0.264 0.646 0.800 0.400 CB 1.022 Z: 9 6.296 1.875 0.346 0.763 1.000 0.500 CB 0.698 9 residues pruned to eliminate duplicates Z: 6 4.820 1.575 0.151 0.664 1.000 0.600 N 1.021 Z: 8 11.533 1.880 0.468 0.875 0.857 0.857 N 1.340 Z: 16 5.422 1.595 0.334 0.284 0.667 0.333 CB 1.260 16 residues pruned to eliminate duplicates Z: 7 6.770 1.739 0.378 0.443 1.000 0.667 CB 1.223 7 0.379 1.602 0.209 0.316 0.667 0.333 CB 0.147 ? Z: 7 3.350 1.400 0.425 0.287 0.833 0.500 N 1.046 Z: 8 3.058 1.595 0.144 0.494 0.714 0.714 CB 0.892 10 1.937 1.631 1.006 0.163 0.333 0.333 CB 0.894 ? Z: 6 8.859 1.869 0.559 0.640 1.000 0.800 N 1.193 Z: 10 5.275 1.629 0.033 0.440 0.889 0.333 CB 1.251 10 residues pruned to eliminate duplicates Z: 7 4.627 1.950 -0.052 0.747 1.000 0.667 CB 0.820 Z: 25 27.313 2.134 0.549 0.820 1.000 0.875 CB 1.278 25 residues pruned to eliminate duplicates Z: 6 3.374 1.641 0.008 0.563 0.800 0.600 CB 1.072 6 residues pruned to eliminate duplicates Z: 11 5.153 1.906 0.423 0.395 0.800 0.400 CB 0.839 11 residues pruned to eliminate duplicates Z: 6 4.892 1.866 -0.001 0.488 0.800 0.600 O 1.486 Z: 20 21.197 2.062 0.378 0.823 0.947 0.842 CB 1.366 20 residues pruned to eliminate duplicates Z: 7 8.663 1.836 0.196 0.759 1.000 0.667 CB 1.279 7 residues pruned to eliminate duplicates Z: 14 13.588 2.004 0.438 0.564 0.846 0.385 CB 1.452 14 residues pruned to eliminate duplicates Z: 7 5.577 1.719 0.548 0.738 0.833 0.667 CB 0.830 7 residues pruned to eliminate duplicates Z: 9 6.090 1.666 0.584 0.822 0.750 0.625 CB 0.823 Z: 7 8.226 1.814 0.396 0.678 0.833 0.667 N 1.350 7 residues pruned to eliminate duplicates Z: 16 7.980 1.773 0.459 0.573 0.667 0.333 CB 1.114 16 residues pruned to eliminate duplicates Z: 14 6.537 1.732 0.457 0.505 0.692 0.385 CB 1.033 6 residues pruned to eliminate duplicates Z: 10 5.169 1.863 -0.149 0.418 0.889 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 7 8.316 1.592 0.499 0.655 1.000 1.000 CB 1.231 5 residues pruned to eliminate duplicates Z: 9 7.829 1.715 0.355 0.722 1.000 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 12 4.675 1.720 0.215 0.244 0.818 0.545 N 1.109 12 residues pruned to eliminate duplicates Z: 10 5.959 1.822 0.159 0.451 0.667 0.444 CB 1.484 10 residues pruned to eliminate duplicates Z: 9 8.518 1.726 0.464 0.768 1.000 0.625 CB 0.940 8 residues pruned to eliminate duplicates Z: 12 4.866 1.713 0.576 0.483 0.818 0.273 CB 0.675 12 residues pruned to eliminate duplicates 6 1.362 1.088 0.423 0.306 0.800 0.400 CB 0.610 ? Z: 10 10.393 2.016 0.709 0.670 0.778 0.444 CB 1.105 10 residues pruned to eliminate duplicates Z: 6 3.169 1.593 -0.177 0.781 0.800 0.800 CB 1.055 6 residues pruned to eliminate duplicates Z: 8 6.961 1.449 0.749 0.380 1.000 0.429 C 1.180 Z: 7 6.251 1.649 0.646 0.340 0.833 0.667 CB 1.344 Z: 10 6.660 1.675 -0.064 0.798 1.000 0.778 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 3.775 1.532 0.093 0.519 0.875 0.375 CB 0.894 Z: 9 6.613 2.102 0.852 0.686 0.750 0.625 CB 0.675 9 residues pruned to eliminate duplicates Z: 7 4.098 1.702 0.349 0.323 0.667 0.333 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 4.335 1.100 0.670 0.736 1.000 1.000 N 0.854 Z: 6 7.299 1.786 0.425 0.779 1.000 1.000 CB 1.002 6 residues pruned to eliminate duplicates 6 1.841 1.280 0.505 0.479 0.600 0.400 N 0.727 ? Z: 12 14.256 1.800 0.850 0.774 0.909 0.727 CB 1.115 12 residues pruned to eliminate duplicates Z: 7 6.217 1.724 0.172 0.541 1.000 0.500 CB 1.207 Z: 9 10.640 1.952 0.428 0.823 0.750 0.750 CB 1.360 7 residues pruned to eliminate duplicates Z: 6 6.175 1.745 0.575 0.517 0.800 0.400 CB 1.235 Z: 6 7.121 1.593 0.659 0.384 1.000 0.400 CA 1.363 9 residues pruned to eliminate duplicates Z: 6 7.574 1.879 0.543 0.676 0.800 0.600 CB 1.242 Z: 7 2.637 1.562 0.390 0.404 0.833 0.667 CB 0.658 Z: 28 15.948 1.921 0.365 0.563 0.926 0.593 CB 1.190 40 residues pruned to eliminate duplicates Z: 6 6.966 1.830 0.413 0.596 0.800 0.400 N 1.375 6 residues pruned to eliminate duplicates Z: 10 6.190 1.902 0.512 0.743 0.889 0.556 CB 0.650 9 residues pruned to eliminate duplicates Z: 12 9.297 1.788 0.223 0.506 0.909 0.545 N 1.402 11 residues pruned to eliminate duplicates Z: 6 3.882 1.726 0.254 0.588 1.000 0.800 CB 0.737 6 residues pruned to eliminate duplicates Z: 8 10.802 1.661 0.810 0.845 1.000 0.857 CB 1.010 8 residues pruned to eliminate duplicates Z: 15 21.118 1.999 0.756 0.893 1.000 0.714 CB 1.154 15 residues pruned to eliminate duplicates Z: 6 5.437 1.766 0.386 0.709 1.000 0.800 CB 0.822 5 residues pruned to eliminate duplicates Z: 9 5.275 1.446 0.376 0.677 0.875 0.500 CB 0.910 Z: 7 4.220 1.595 0.239 0.299 0.833 0.333 CB 1.309 Z: 12 8.153 1.912 0.228 0.818 1.000 0.727 CB 0.794 6 residues pruned to eliminate duplicates Z: 7 7.342 1.462 0.309 0.779 1.000 0.833 C 1.225 6 residues pruned to eliminate duplicates 6 1.783 1.766 -0.115 0.290 0.600 0.600 CB 1.077 ? Z: 12 2.213 1.699 0.271 0.600 0.818 0.364 CB 0.343 12 residues pruned to eliminate duplicates Z: 8 5.283 1.907 0.456 0.231 0.857 0.571 N 1.148 Z: 10 6.046 2.011 0.428 0.707 0.889 0.667 CB 0.654 7 residues pruned to eliminate duplicates Z: 7 3.042 1.588 0.084 0.572 0.833 0.500 CB 0.807 Z: 10 5.874 1.729 0.316 0.371 0.667 0.444 N 1.481 10 residues pruned to eliminate duplicates 8 1.690 1.646 0.157 0.317 0.571 0.429 N 0.718 ? Z: 6 6.554 1.662 0.077 0.717 1.000 0.800 CB 1.345 6 residues pruned to eliminate duplicates Z: 13 11.498 1.985 0.479 0.509 0.833 0.500 CB 1.345 13 residues pruned to eliminate duplicates Z: 8 7.724 1.929 0.916 0.685 0.714 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 7 6.565 1.972 0.175 0.446 1.000 0.333 CB 1.222 7 residues pruned to eliminate duplicates Z: 12 11.779 2.113 0.374 0.685 0.818 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 15 4.579 1.462 0.367 0.260 0.786 0.429 CB 1.026 Z: 6 3.475 1.613 0.479 0.294 0.800 0.600 N 1.025 6 residues pruned to eliminate duplicates Z: 14 6.795 1.687 0.281 0.675 0.846 0.615 CB 0.878 9 residues pruned to eliminate duplicates Z: 8 14.261 1.935 0.474 0.646 1.000 0.571 CB 1.650 12 residues pruned to eliminate duplicates Z: 7 2.833 1.357 0.469 0.405 0.667 0.500 O 0.962 Z: 6 3.549 1.473 0.370 0.457 0.800 0.400 CB 1.028 Z: 6 4.386 1.325 0.869 0.438 0.800 0.800 O 1.056 6 1.830 1.618 0.036 0.534 0.600 0.600 CB 0.787 ? 6 1.699 1.369 0.797 0.337 0.600 0.600 CB 0.615 ? Z: 12 20.070 1.957 0.589 0.846 0.909 0.636 CB 1.590 18 residues pruned to eliminate duplicates Z: 9 16.989 1.995 0.432 0.913 1.000 1.000 CB 1.489 9 residues pruned to eliminate duplicates Z: 8 6.642 1.657 0.414 0.607 0.857 0.571 N 1.129 7 residues pruned to eliminate duplicates Z: 6 4.498 1.504 0.182 0.546 1.000 0.800 CA 1.081 6 residues pruned to eliminate duplicates Z: 7 2.788 1.544 0.139 0.405 0.833 0.500 CB 0.858 Z: 6 2.280 1.252 0.040 0.581 1.000 0.800 CB 0.724 Z: 19 8.866 1.856 0.368 0.402 0.778 0.556 CB 1.173 19 residues pruned to eliminate duplicates Z: 12 7.130 1.542 0.639 0.504 0.818 0.364 CB 1.035 12 residues pruned to eliminate duplicates Z: 6 3.962 1.817 0.976 0.212 0.600 0.200 CB 1.155 Z: 8 6.322 1.907 0.366 0.337 0.857 0.429 CB 1.278 6 residues pruned to eliminate duplicates Z: 6 2.540 1.175 0.719 0.341 0.800 0.400 CA 0.836 Z: 7 3.975 1.570 0.542 0.447 0.667 0.333 C 1.062 Z: 6 4.205 1.539 0.211 0.752 1.000 0.800 O 0.806 5 residues pruned to eliminate duplicates Z: 6 4.082 1.708 0.412 0.478 0.600 0.400 N 1.290 Z: 7 3.681 1.561 0.335 0.444 0.833 0.500 CB 0.917 7 residues pruned to eliminate duplicates Z: 7 3.672 1.448 0.397 0.310 0.833 0.500 N 1.097 Using tripeptides from previous cycle as seeds Z: 7 5.029 1.722 0.633 0.606 0.833 0.500 CB 0.792 6 residues pruned to eliminate duplicates Z: 9 7.890 1.554 0.639 0.746 0.875 0.375 CB 1.005 9 residues pruned to eliminate duplicates Z: 8 6.319 1.665 0.162 0.667 0.857 0.571 N 1.234 9 residues pruned to eliminate duplicates Z: 7 6.694 1.600 0.672 0.714 0.667 0.667 N 1.263 7 residues pruned to eliminate duplicates Z: 7 5.064 1.596 0.556 0.605 0.667 0.667 CB 1.130 7 residues pruned to eliminate duplicates Z: 7 5.404 1.546 0.791 0.540 0.667 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 8 9.483 1.630 0.847 0.759 0.714 0.286 CB 1.324 9 residues pruned to eliminate duplicates 6 1.870 1.338 0.277 0.216 0.600 0.000 N 1.139 ? Z: 7 5.525 1.398 0.539 0.335 1.000 0.667 O 1.255 7 residues pruned to eliminate duplicates Z: 10 6.406 1.655 0.440 0.290 0.889 0.333 CB 1.276 10 residues pruned to eliminate duplicates Z: 12 9.261 1.816 0.290 0.433 0.818 0.364 N 1.562 12 residues pruned to eliminate duplicates Z: 13 7.581 1.751 0.318 0.456 0.667 0.333 N 1.488 12 residues pruned to eliminate duplicates Z: 6 4.031 1.503 0.368 0.326 1.000 0.800 N 1.062 Z: 6 8.712 1.798 0.591 0.488 1.000 1.000 CB 1.379 6 residues pruned to eliminate duplicates Z: 6 3.861 1.618 0.458 0.267 1.000 0.800 N 0.955 7 residues pruned to eliminate duplicates Z: 7 3.571 1.630 0.370 0.345 0.667 0.333 N 1.159 9 residues pruned to eliminate duplicates Z: 6 4.981 1.467 0.988 0.396 1.000 0.400 CB 0.853 7 residues pruned to eliminate duplicates Z: 7 4.934 1.345 0.626 0.341 1.000 0.167 O 1.095 6 residues pruned to eliminate duplicates Z: 8 9.271 1.768 0.610 0.758 0.857 0.714 N 1.142 6 residues pruned to eliminate duplicates Z: 6 7.558 1.886 0.642 0.580 0.800 0.600 CB 1.264 6 residues pruned to eliminate duplicates Z: 9 8.602 1.756 0.676 0.710 0.750 0.750 CB 1.139 9 residues pruned to eliminate duplicates Z: 13 5.702 1.693 -0.006 0.802 0.833 0.500 CB 0.902 16 residues pruned to eliminate duplicates Z: 14 8.570 1.707 0.223 0.772 0.923 0.692 CB 0.969 14 residues pruned to eliminate duplicates Z: 18 11.148 1.602 0.294 0.841 1.000 0.647 CB 0.973 17 residues pruned to eliminate duplicates Z: 14 7.607 1.690 0.344 0.700 0.846 0.538 CB 0.915 14 residues pruned to eliminate duplicates Z: 8 6.227 1.800 -0.016 0.713 0.857 0.571 CB 1.278 8 residues pruned to eliminate duplicates Z: 7 5.286 1.811 0.177 0.844 1.000 0.833 CB 0.754 7 residues pruned to eliminate duplicates Z: 7 5.559 1.669 0.135 0.705 0.833 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 8 7.514 1.568 0.501 0.759 0.857 0.571 O 1.118 8 residues pruned to eliminate duplicates Z: 11 6.694 1.617 0.406 0.642 0.900 0.600 CB 0.906 11 residues pruned to eliminate duplicates Z: 14 9.429 1.675 0.465 0.728 0.923 0.538 CB 0.940 14 residues pruned to eliminate duplicates Z: 12 6.682 1.493 0.690 0.508 1.000 0.455 CB 0.792 12 residues pruned to eliminate duplicates Z: 7 5.352 1.562 0.264 0.615 1.000 0.667 O 0.993 8 residues pruned to eliminate duplicates Z: 8 9.324 1.667 0.710 0.610 1.000 0.429 CB 1.114 10 residues pruned to eliminate duplicates Z: 7 4.863 1.870 -0.123 0.718 0.833 0.833 CB 1.193 6 residues pruned to eliminate duplicates Z: 9 7.155 1.868 -0.018 0.662 1.000 0.375 CB 1.186 8 residues pruned to eliminate duplicates Z: 9 6.709 1.856 0.405 0.518 0.875 0.375 CB 1.021 9 residues pruned to eliminate duplicates Z: 8 9.183 1.883 0.621 0.584 0.857 0.429 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 4.248 1.969 0.218 0.479 0.800 0.400 CB 1.012 6 residues pruned to eliminate duplicates Z: 8 6.184 1.877 0.386 0.171 1.000 0.286 CB 1.338 Z: 6 4.083 1.790 -0.186 0.654 0.800 0.800 CB 1.358 6 residues pruned to eliminate duplicates Z: 10 4.934 1.686 0.394 0.274 0.667 0.333 N 1.356 10 residues pruned to eliminate duplicates Z: 8 3.108 1.729 0.454 0.195 0.571 0.000 N 1.177 8 residues pruned to eliminate duplicates Z: 11 4.851 1.699 0.328 0.244 0.800 0.200 CB 1.142 10 residues pruned to eliminate duplicates Z: 7 4.066 1.421 0.818 0.190 0.833 0.333 CA 1.117 7 residues pruned to eliminate duplicates Z: 8 3.125 1.898 0.301 0.222 0.571 0.143 CB 1.159 8 residues pruned to eliminate duplicates Z: 6 2.703 1.753 0.307 0.270 0.600 0.200 CB 1.143 6 residues pruned to eliminate duplicates Z: 20 5.519 1.768 0.309 0.248 0.684 0.211 CB 1.069 20 residues pruned to eliminate duplicates Z: 17 8.732 1.783 0.663 0.305 0.750 0.125 CB 1.219 17 residues pruned to eliminate duplicates Z: 14 17.640 2.032 0.368 0.659 1.000 0.692 CB 1.519 13 residues pruned to eliminate duplicates Z: 6 14.444 2.079 0.638 0.565 1.000 0.400 O 1.780 6 residues pruned to eliminate duplicates Z: 17 7.789 1.880 0.414 0.264 0.688 0.375 N 1.396 18 residues pruned to eliminate duplicates Z: 8 16.616 2.090 0.470 0.885 1.000 1.000 CB 1.476 10 residues pruned to eliminate duplicates Z: 8 8.847 1.894 0.303 0.711 0.857 0.714 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 18.240 2.236 0.713 0.631 1.000 0.833 CB 1.718 15 residues pruned to eliminate duplicates Z: 10 16.419 1.908 0.702 0.754 1.000 0.667 CB 1.344 8 residues pruned to eliminate duplicates Z: 7 15.002 2.130 0.554 0.802 1.000 0.500 CB 1.421 7 residues pruned to eliminate duplicates Z: 8 10.274 2.110 0.365 0.718 0.857 0.429 CB 1.291 8 residues pruned to eliminate duplicates Z: 8 9.203 1.971 0.260 0.727 1.000 0.714 CB 1.142 6 residues pruned to eliminate duplicates Z: 11 11.884 1.769 0.670 0.700 1.000 0.500 CB 1.060 9 residues pruned to eliminate duplicates Z: 11 9.463 1.833 0.295 0.580 1.000 0.600 CB 1.167 11 residues pruned to eliminate duplicates Z: 9 9.920 1.990 0.538 0.664 0.875 0.375 CB 1.124 9 residues pruned to eliminate duplicates Z: 8 6.973 1.935 0.475 0.715 0.714 0.286 CB 1.064 8 residues pruned to eliminate duplicates Z: 10 10.159 1.935 0.467 0.675 0.778 0.222 CB 1.305 10 residues pruned to eliminate duplicates Z: 13 8.518 1.933 0.495 0.492 0.750 0.250 CB 1.144 13 residues pruned to eliminate duplicates Z: 10 5.893 1.879 0.152 0.547 0.667 0.222 CB 1.300 10 residues pruned to eliminate duplicates Z: 15 15.832 2.119 0.416 0.530 1.000 0.571 CB 1.369 9 residues pruned to eliminate duplicates Z: 25 27.290 2.223 0.404 0.792 0.958 0.792 CB 1.443 25 residues pruned to eliminate duplicates Z: 25 13.112 2.039 0.381 0.400 0.792 0.500 CB 1.334 29 residues pruned to eliminate duplicates Z: 17 14.238 1.977 0.455 0.590 0.938 0.625 CB 1.211 17 residues pruned to eliminate duplicates Z: 21 15.035 2.189 0.311 0.551 0.750 0.450 N 1.485 21 residues pruned to eliminate duplicates Z: 19 18.228 2.110 0.392 0.611 0.889 0.444 CB 1.482 19 residues pruned to eliminate duplicates Z: 10 11.474 2.219 0.377 0.622 0.778 0.778 CB 1.435 10 residues pruned to eliminate duplicates Z: 26 19.920 2.126 0.600 0.509 0.800 0.560 CB 1.452 26 residues pruned to eliminate duplicates Z: 27 18.579 2.084 0.496 0.553 0.769 0.423 CB 1.443 27 residues pruned to eliminate duplicates Z: 28 14.247 2.067 0.293 0.478 0.815 0.407 CB 1.288 28 residues pruned to eliminate duplicates Z: 22 17.196 2.072 0.714 0.490 0.905 0.619 CB 1.180 22 residues pruned to eliminate duplicates Z: 22 21.330 2.212 0.615 0.673 0.762 0.571 CB 1.458 22 residues pruned to eliminate duplicates Z: 30 25.377 2.146 0.597 0.634 0.931 0.621 CB 1.302 30 residues pruned to eliminate duplicates Z: 21 30.424 2.290 0.632 0.707 0.950 0.750 CB 1.587 21 residues pruned to eliminate duplicates Z: 28 28.212 2.155 0.558 0.675 0.963 0.630 CB 1.429 28 residues pruned to eliminate duplicates Z: 33 29.919 2.179 0.584 0.720 0.875 0.625 CB 1.435 33 residues pruned to eliminate duplicates Z: 25 18.707 2.096 0.638 0.517 0.792 0.500 CB 1.382 25 residues pruned to eliminate duplicates Z: 8 13.179 2.068 0.761 0.712 0.857 0.429 CB 1.316 8 residues pruned to eliminate duplicates Z: 13 18.558 2.014 0.642 0.714 1.000 0.500 CB 1.334 13 residues pruned to eliminate duplicates Z: 24 19.490 2.024 0.548 0.501 0.913 0.391 CB 1.419 24 residues pruned to eliminate duplicates Z: 16 18.264 1.989 0.702 0.709 0.933 0.667 CB 1.234 16 residues pruned to eliminate duplicates Z: 26 34.191 2.204 0.750 0.756 0.960 0.600 CB 1.470 26 residues pruned to eliminate duplicates Z: 22 34.705 2.261 0.758 0.864 0.952 0.667 CB 1.468 22 residues pruned to eliminate duplicates Z: 23 35.275 2.216 0.702 0.858 1.000 0.864 CB 1.468 23 residues pruned to eliminate duplicates Z: 11 7.288 1.816 0.413 0.628 0.700 0.700 CB 1.137 11 residues pruned to eliminate duplicates Z: 22 21.142 2.016 0.450 0.698 0.952 0.524 CB 1.383 20 residues pruned to eliminate duplicates Z: 9 11.965 1.984 0.675 0.740 0.875 0.250 CB 1.173 9 residues pruned to eliminate duplicates Z: 9 5.145 1.869 0.259 0.309 0.750 0.375 N 1.274 9 residues pruned to eliminate duplicates Z: 12 8.750 1.888 0.485 0.473 0.818 0.273 N 1.182 12 residues pruned to eliminate duplicates Z: 10 7.930 1.726 0.473 0.430 0.778 0.333 CB 1.439 10 residues pruned to eliminate duplicates Z: 13 8.214 1.854 0.298 0.542 0.833 0.500 CB 1.135 13 residues pruned to eliminate duplicates Z: 16 24.678 2.017 0.805 0.773 0.867 0.667 CB 1.587 16 residues pruned to eliminate duplicates Z: 18 24.442 2.076 0.408 0.888 1.000 0.647 CB 1.462 18 residues pruned to eliminate duplicates Z: 20 27.135 2.144 0.482 0.835 1.000 0.684 CB 1.467 28 residues pruned to eliminate duplicates Z: 14 23.809 2.118 0.542 0.824 1.000 0.923 CB 1.526 13 residues pruned to eliminate duplicates Z: 16 21.043 2.067 0.381 0.798 1.000 0.867 CB 1.466 16 residues pruned to eliminate duplicates Z: 18 23.089 2.158 0.453 0.699 0.941 0.706 CB 1.583 18 residues pruned to eliminate duplicates Z: 15 25.384 2.188 0.693 0.746 1.000 0.500 CB 1.470 15 residues pruned to eliminate duplicates Z: 16 22.624 2.179 0.568 0.676 1.000 0.600 CB 1.453 16 residues pruned to eliminate duplicates Z: 14 25.058 2.158 0.677 0.798 1.000 0.769 CB 1.479 14 residues pruned to eliminate duplicates Z: 16 23.402 2.168 0.559 0.718 0.933 0.600 CB 1.572 16 residues pruned to eliminate duplicates Z: 16 15.235 2.099 0.604 0.616 0.867 0.400 CB 1.208 16 residues pruned to eliminate duplicates Z: 16 26.359 2.214 0.751 0.692 0.933 0.533 CB 1.579 16 residues pruned to eliminate duplicates Z: 22 30.275 2.113 0.645 0.871 1.000 0.667 CB 1.387 22 residues pruned to eliminate duplicates Z: 15 21.856 2.225 0.657 0.727 0.929 0.643 CB 1.391 15 residues pruned to eliminate duplicates Z: 16 3.899 1.799 0.265 0.088 0.667 0.200 CB 1.128 Z: 6 2.653 1.768 0.078 0.287 0.600 0.200 N 1.319 6 residues pruned to eliminate duplicates Z: 6 3.685 1.797 0.526 0.357 1.000 0.800 CA 0.701 6 residues pruned to eliminate duplicates Z: 12 15.292 2.154 0.466 0.596 0.909 0.727 CB 1.465 17 residues pruned to eliminate duplicates Z: 7 3.604 1.676 1.127 0.418 0.500 0.333 CB 0.900 Z: 10 18.044 2.021 0.495 0.824 1.000 0.778 CB 1.504 18 residues pruned to eliminate duplicates Z: 10 15.137 2.075 0.371 0.793 0.889 0.778 CB 1.543 10 residues pruned to eliminate duplicates Z: 11 18.616 2.083 0.917 0.644 0.800 0.500 CB 1.611 11 residues pruned to eliminate duplicates Z: 26 13.940 1.928 0.560 0.418 0.760 0.480 CB 1.328 12 residues pruned to eliminate duplicates Z: 10 13.011 1.817 0.474 0.775 0.889 0.556 N 1.429 10 residues pruned to eliminate duplicates Z: 9 21.056 2.207 0.943 0.697 0.875 0.500 N 1.656 9 residues pruned to eliminate duplicates Z: 8 14.425 1.870 0.754 0.870 1.000 0.571 N 1.213 8 residues pruned to eliminate duplicates Z: 6 5.609 1.912 0.541 0.834 0.600 0.600 CB 1.063 Z: 7 9.223 2.015 0.402 0.756 0.833 0.500 CB 1.274 13 residues pruned to eliminate duplicates Z: 6 3.524 1.555 0.238 0.576 1.000 0.400 CB 0.761 Z: 7 4.206 1.300 0.447 0.628 1.000 0.667 CB 0.810 6 residues pruned to eliminate duplicates Z: 8 4.811 1.341 0.360 0.743 1.000 0.857 CB 0.803 4 residues pruned to eliminate duplicates Z: 8 2.857 1.336 0.043 0.727 1.000 0.571 CB 0.631 8 residues pruned to eliminate duplicates 6 1.924 1.146 0.394 0.412 0.800 0.800 CB 0.738 ? Z: 11 3.595 1.614 0.672 0.179 0.600 0.400 N 1.034 Z: 8 8.227 1.913 0.735 0.587 0.857 0.571 CB 1.006 6 residues pruned to eliminate duplicates Z: 11 9.500 2.002 0.188 0.701 0.900 0.800 CB 1.169 11 residues pruned to eliminate duplicates Z: 39 13.131 1.917 0.492 0.390 0.842 0.368 CB 0.994 45 residues pruned to eliminate duplicates Z: 8 13.781 2.208 0.499 0.691 0.857 0.857 CB 1.542 8 residues pruned to eliminate duplicates Z: 8 10.259 2.228 0.549 0.699 0.714 0.571 N 1.311 8 residues pruned to eliminate duplicates Z: 10 15.745 2.154 0.515 0.864 0.889 0.889 CB 1.326 10 residues pruned to eliminate duplicates Z: 11 16.392 2.219 0.509 0.763 0.900 0.600 CB 1.362 28 residues pruned to eliminate duplicates Z: 13 13.428 2.073 0.530 0.655 0.917 0.583 CB 1.155 13 residues pruned to eliminate duplicates Z: 24 15.128 2.091 0.419 0.556 0.957 0.783 CB 1.052 24 residues pruned to eliminate duplicates Z: 12 12.975 2.136 0.576 0.658 0.727 0.455 CB 1.380 12 residues pruned to eliminate duplicates Z: 24 14.657 2.138 0.598 0.441 0.826 0.435 CB 1.151 24 residues pruned to eliminate duplicates Z: 24 13.736 2.128 0.399 0.494 0.913 0.565 CB 1.060 24 residues pruned to eliminate duplicates Z: 13 10.725 1.969 0.641 0.425 0.833 0.167 CB 1.243 16 residues pruned to eliminate duplicates 6 1.613 1.738 0.186 0.157 0.400 0.000 N 1.332 ? Z: 10 10.626 1.864 0.409 0.560 0.889 0.444 CB 1.432 10 residues pruned to eliminate duplicates Z: 12 10.249 2.033 0.552 0.331 0.909 0.455 CB 1.297 12 residues pruned to eliminate duplicates Z: 8 13.142 1.893 0.588 0.610 1.000 0.571 CB 1.488 8 residues pruned to eliminate duplicates Z: 11 10.550 2.093 0.496 0.385 0.800 0.400 CB 1.505 11 residues pruned to eliminate duplicates Z: 15 7.859 1.962 0.680 0.258 0.786 0.429 CB 1.070 15 residues pruned to eliminate duplicates Z: 12 13.175 2.074 0.587 0.388 1.000 0.273 CB 1.359 12 residues pruned to eliminate duplicates Z: 9 7.499 1.661 0.391 0.505 1.000 0.500 CB 1.141 9 residues pruned to eliminate duplicates Z: 7 4.045 1.730 -0.046 0.609 0.833 0.500 CB 1.082 Z: 6 4.923 1.858 0.612 0.354 0.600 0.200 CB 1.434 4 residues pruned to eliminate duplicates Z: 8 6.468 1.820 0.750 0.291 0.857 0.286 CB 1.133 12 residues pruned to eliminate duplicates Z: 11 8.251 1.756 0.511 0.508 0.900 0.500 CB 1.084 11 residues pruned to eliminate duplicates Z: 6 3.438 1.408 0.602 0.524 0.800 0.400 CB 0.832 6 residues pruned to eliminate duplicates Z: 6 4.541 1.741 0.273 0.301 1.000 0.200 CA 1.144 Z: 6 6.132 1.635 0.596 0.456 0.800 0.800 O 1.374 6 residues pruned to eliminate duplicates Z: 11 12.137 2.023 0.326 0.558 1.000 1.000 CB 1.353 11 residues pruned to eliminate duplicates Z: 10 7.286 1.858 0.313 0.671 0.889 0.111 CB 0.956 10 residues pruned to eliminate duplicates Z: 11 3.221 1.773 0.195 0.233 0.800 0.400 CB 0.820 11 residues pruned to eliminate duplicates Z: 10 7.181 1.869 0.372 0.615 1.000 0.444 CB 0.837 10 residues pruned to eliminate duplicates Z: 12 5.750 1.837 0.559 0.465 0.909 0.455 CB 0.690 12 residues pruned to eliminate duplicates Z: 11 4.080 1.925 0.401 0.499 0.700 0.300 CB 0.684 11 residues pruned to eliminate duplicates Z: 10 4.600 1.962 0.471 0.442 0.667 0.333 CB 0.846 10 residues pruned to eliminate duplicates Z: 13 4.836 1.846 0.642 0.436 0.667 0.333 CB 0.739 13 residues pruned to eliminate duplicates Z: 8 4.852 1.861 0.394 0.377 0.571 0.286 CB 1.410 8 residues pruned to eliminate duplicates Z: 19 12.994 1.928 0.603 0.682 0.833 0.667 CB 1.005 20 residues pruned to eliminate duplicates Z: 18 12.367 1.941 0.488 0.621 0.882 0.706 CB 1.050 18 residues pruned to eliminate duplicates Z: 13 10.463 1.849 0.450 0.562 0.833 0.333 CB 1.273 13 residues pruned to eliminate duplicates Z: 14 7.942 1.813 0.275 0.502 0.846 0.538 N 1.124 14 residues pruned to eliminate duplicates Z: 20 12.780 1.901 0.396 0.528 0.842 0.421 CB 1.276 17 residues pruned to eliminate duplicates Z: 9 8.026 1.881 0.135 0.800 0.875 0.875 N 1.168 9 residues pruned to eliminate duplicates Z: 25 13.043 1.837 0.332 0.553 0.833 0.500 CB 1.239 25 residues pruned to eliminate duplicates Z: 18 10.558 1.827 0.378 0.541 0.765 0.412 N 1.277 18 residues pruned to eliminate duplicates Z: 24 10.759 1.828 0.398 0.481 0.739 0.435 N 1.211 24 residues pruned to eliminate duplicates Z: 22 11.483 1.911 0.287 0.586 0.810 0.524 CB 1.159 22 residues pruned to eliminate duplicates Z: 22 14.936 1.938 0.410 0.600 0.810 0.286 CB 1.339 21 residues pruned to eliminate duplicates 277 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 8 E: 9 F: 6 G: 10 H: 20 I: 10 J: 8 K: 24 L: 10 M: 34 N: 23 O: 12 P: 11 Q: 24 R: 11 S: 11 T: 23 CC for partial structure against native data = 15.31 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.590, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.706, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.692, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.688, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3324 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 23.756 2.038 0.596 0.843 1.000 0.750 CB 1.570 B: 10 8.931 1.908 0.169 0.774 0.778 0.778 CB 1.347 C: 6 4.341 2.109 0.618 0.555 0.800 0.800 CB 0.674 D: 7 3.966 2.165 -0.153 0.544 0.833 0.500 CB 1.015 E: 7 6.151 1.870 0.880 0.236 0.667 0.500 CB 1.457 F: 22 28.206 2.162 0.366 0.876 1.000 0.857 CB 1.515 13 residues pruned to eliminate duplicates G: 7 4.905 2.084 -0.145 0.283 0.833 0.500 O 1.723 H: 9 3.363 1.497 0.366 0.263 0.875 0.625 N 0.871 I: 17 12.390 1.945 0.251 0.799 0.812 0.562 CB 1.206 17 residues pruned to eliminate duplicates J: 8 9.866 1.982 0.186 0.825 1.000 0.714 O 1.197 K: 8 12.218 2.099 0.101 0.842 1.000 0.857 CB 1.490 9 residues pruned to eliminate duplicates L: 8 9.841 2.085 0.709 0.778 0.857 0.857 CB 0.953 8 residues pruned to eliminate duplicates M: 8 6.132 1.742 0.144 0.482 0.857 0.571 CB 1.382 N: 14 9.328 1.941 0.350 0.469 0.846 0.462 CA 1.204 O: 8 9.654 2.025 0.456 0.472 0.857 0.714 CB 1.485 P: 7 10.817 1.896 0.357 0.576 1.000 0.500 O 1.596 8 residues pruned to eliminate duplicates Q: 15 18.471 1.882 0.639 0.800 0.929 0.643 CB 1.325 R: 21 21.324 2.126 0.417 0.829 0.900 0.700 CB 1.323 14 residues pruned to eliminate duplicates S: 12 17.827 2.089 0.208 0.836 1.000 0.636 CB 1.595 12 residues pruned to eliminate duplicates T: 6 8.314 2.048 -0.082 0.700 1.000 0.400 N 1.647 6 residues pruned to eliminate duplicates U: 24 25.210 2.047 0.411 0.779 1.000 0.739 CB 1.423 22 residues pruned to eliminate duplicates V: 9 2.677 1.607 0.322 0.841 1.000 0.750 CB 0.332 W: 11 10.959 2.085 0.245 0.480 0.800 0.500 CB 1.702 8 residues pruned to eliminate duplicates X: 7 5.881 2.128 0.158 0.475 1.000 0.500 CB 1.000 7 residues pruned to eliminate duplicates Y: 7 3.012 2.123 -0.086 0.442 0.833 0.333 CB 0.807 7 residues pruned to eliminate duplicates Z: 18 23.414 2.098 0.396 0.894 1.000 0.765 CB 1.390 18 residues pruned to eliminate duplicates Z: 8 11.253 1.887 0.436 0.799 1.000 0.857 CB 1.208 8 residues pruned to eliminate duplicates Z: 6 5.863 2.168 0.095 0.474 0.800 0.400 CB 1.418 6 residues pruned to eliminate duplicates Z: 9 9.992 1.837 0.377 0.780 0.875 0.250 N 1.247 9 residues pruned to eliminate duplicates Z: 12 8.713 1.858 0.375 0.592 0.909 0.455 CB 1.036 Z: 8 14.404 2.205 0.371 0.906 1.000 1.000 CB 1.281 Z: 10 5.850 1.701 0.081 0.484 1.000 0.778 CB 1.077 Z: 6 6.293 1.349 0.559 0.757 1.000 0.800 CA 1.065 Z: 22 18.848 1.989 0.646 0.819 0.810 0.619 CB 1.177 21 residues pruned to eliminate duplicates Z: 10 4.513 1.640 0.424 0.728 0.889 0.556 CB 0.590 9 residues pruned to eliminate duplicates Z: 20 18.041 2.090 0.346 0.765 0.947 0.526 CB 1.228 20 residues pruned to eliminate duplicates Z: 7 3.521 1.796 0.005 0.291 0.833 0.500 CB 1.208 Z: 9 7.678 1.845 0.120 0.692 0.875 0.625 CB 1.260 8 residues pruned to eliminate duplicates Z: 9 4.204 1.808 0.220 0.325 0.625 0.500 CB 1.307 Z: 6 13.021 1.852 0.523 0.838 1.000 1.000 CB 1.543 Z: 8 6.331 1.443 0.416 0.699 0.857 0.429 CA 1.139 Z: 10 11.035 1.967 0.341 0.836 1.000 0.778 CB 1.044 10 residues pruned to eliminate duplicates Z: 8 9.213 1.734 0.365 0.835 0.857 0.857 CB 1.285 Z: 6 5.227 1.440 0.879 0.298 0.800 0.400 C 1.354 Z: 12 20.459 2.191 0.314 0.882 1.000 0.909 CB 1.550 12 residues pruned to eliminate duplicates Z: 9 15.174 2.065 0.648 0.840 0.750 0.750 CB 1.569 9 residues pruned to eliminate duplicates Z: 10 8.768 2.147 0.196 0.475 0.778 0.556 CB 1.501 10 residues pruned to eliminate duplicates Z: 14 10.338 1.912 0.069 0.802 0.923 0.615 CB 1.166 14 residues pruned to eliminate duplicates Z: 8 5.326 1.393 0.492 0.401 1.000 0.429 O 1.074 Z: 9 5.110 1.698 0.700 0.306 0.750 0.500 CB 1.035 Z: 24 27.320 2.058 0.387 0.831 1.000 0.826 CB 1.499 24 residues pruned to eliminate duplicates Z: 7 8.303 2.039 -0.028 0.779 1.000 1.000 CB 1.337 7 residues pruned to eliminate duplicates 7 1.645 1.777 -0.003 0.298 0.500 0.500 CB 0.951 ? Z: 20 7.704 1.923 0.356 0.383 0.632 0.421 CB 1.215 12 residues pruned to eliminate duplicates Z: 11 7.161 2.082 0.425 0.273 0.800 0.400 CB 1.235 7 residues pruned to eliminate duplicates Z: 7 3.504 1.650 0.284 0.544 0.667 0.667 CB 0.969 Z: 8 7.776 1.691 0.867 0.615 1.000 0.714 CB 0.835 Z: 9 16.464 2.180 0.514 0.855 1.000 0.875 CB 1.302 8 residues pruned to eliminate duplicates Z: 6 11.335 2.109 0.580 0.645 1.000 0.400 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 3.743 1.906 0.083 0.593 0.600 0.400 O 1.237 Z: 10 16.831 2.000 0.791 0.837 1.000 0.778 CB 1.172 10 residues pruned to eliminate duplicates Z: 10 9.318 2.131 -0.025 0.851 1.000 1.000 CB 1.107 9 residues pruned to eliminate duplicates Z: 14 17.360 1.989 0.465 0.785 0.923 0.769 CB 1.392 14 residues pruned to eliminate duplicates Z: 6 4.683 1.894 0.490 0.734 0.800 0.800 CB 0.752 Z: 6 2.915 1.459 0.583 0.868 1.000 1.000 CB 0.412 Z: 6 7.561 1.839 0.175 0.643 1.000 1.000 CB 1.368 6 residues pruned to eliminate duplicates Z: 8 6.962 1.778 0.326 0.475 0.857 0.571 CB 1.335 Z: 8 11.313 1.725 0.499 0.819 1.000 0.857 CB 1.254 Z: 10 8.955 1.911 0.669 0.266 0.778 0.333 CB 1.571 Z: 18 12.735 1.956 0.569 0.427 0.765 0.529 CB 1.419 11 residues pruned to eliminate duplicates Z: 11 8.322 1.617 0.432 0.768 1.000 0.600 CB 0.896 Z: 7 4.177 1.468 0.100 0.633 0.833 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 10 8.168 2.054 0.262 0.341 0.778 0.333 CB 1.606 7 residues pruned to eliminate duplicates Z: 7 9.951 1.944 0.756 0.770 1.000 0.833 CB 0.936 6 residues pruned to eliminate duplicates Z: 6 3.144 1.597 0.299 0.577 0.600 0.600 N 1.049 Z: 15 6.824 1.678 0.534 0.313 0.786 0.429 CB 1.108 16 residues pruned to eliminate duplicates Z: 7 3.995 1.922 -0.089 0.363 0.833 0.333 N 1.295 Z: 12 6.749 1.847 0.142 0.506 0.909 0.455 CB 1.055 12 residues pruned to eliminate duplicates Z: 7 3.676 1.428 0.407 0.382 0.667 0.500 O 1.271 Z: 12 6.110 1.721 0.353 0.656 0.909 0.636 CB 0.753 Z: 9 4.403 1.539 0.279 0.391 0.625 0.375 N 1.420 9 residues pruned to eliminate duplicates Z: 7 2.337 1.495 -0.159 0.398 0.833 0.500 N 1.014 Z: 6 3.559 1.907 0.424 0.490 1.000 0.800 CB 0.592 Z: 9 8.361 1.867 0.356 0.622 1.000 0.625 CB 1.041 11 residues pruned to eliminate duplicates Z: 11 5.001 1.807 0.027 0.390 0.800 0.500 N 1.197 Z: 8 7.661 1.880 0.443 0.401 0.857 0.429 N 1.383 Z: 24 19.010 1.978 0.277 0.819 0.913 0.696 CB 1.304 24 residues pruned to eliminate duplicates Z: 11 5.084 1.853 0.149 0.411 0.700 0.400 CB 1.184 11 residues pruned to eliminate duplicates Z: 7 3.992 1.770 0.297 0.321 0.667 0.333 CB 1.297 Z: 7 2.310 1.486 -0.120 0.556 0.833 0.500 CB 0.819 Z: 22 14.674 1.895 0.564 0.583 0.905 0.476 CB 1.102 18 residues pruned to eliminate duplicates Z: 6 6.898 1.722 0.197 0.722 0.800 0.800 CB 1.531 13 residues pruned to eliminate duplicates Z: 6 3.570 1.876 0.082 0.440 0.800 0.800 CB 1.047 Z: 6 2.729 1.827 0.072 0.339 0.800 0.600 CB 0.928 Z: 6 2.647 1.880 -0.038 0.513 0.800 0.600 CB 0.807 Z: 6 2.050 1.546 0.127 0.297 0.600 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 6 3.632 1.767 -0.029 0.425 0.800 0.600 CB 1.279 6 residues pruned to eliminate duplicates Z: 6 6.456 1.872 0.649 0.732 0.800 0.400 CB 0.949 Z: 7 3.567 1.640 0.290 0.291 0.667 0.333 CB 1.305 Z: 10 4.177 1.866 0.282 0.643 0.778 0.667 CB 0.655 Z: 9 6.104 1.585 0.411 0.458 0.875 0.500 O 1.152 Z: 9 9.491 2.038 0.477 0.539 0.875 0.625 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 2.261 1.634 0.093 0.488 0.600 0.600 CB 0.955 Z: 7 6.266 1.662 0.303 0.841 1.000 0.667 N 0.881 7 residues pruned to eliminate duplicates Z: 6 4.687 1.616 0.169 0.619 1.000 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 8 6.936 1.995 0.649 0.728 1.000 0.714 CB 0.649 Z: 11 4.752 1.731 0.569 0.598 0.800 0.500 CB 0.630 11 residues pruned to eliminate duplicates Z: 23 24.099 2.033 0.407 0.858 1.000 0.909 CB 1.322 23 residues pruned to eliminate duplicates Z: 12 22.163 2.044 0.710 0.841 0.909 0.818 CB 1.569 12 residues pruned to eliminate duplicates Z: 10 2.448 1.395 0.463 0.236 0.778 0.222 N 0.698 Z: 8 2.498 1.722 -0.040 0.297 0.714 0.429 CB 1.002 Z: 6 4.143 1.771 0.449 0.390 1.000 0.200 N 0.811 Z: 19 6.761 1.918 0.384 0.355 0.667 0.500 CB 1.053 39 residues pruned to eliminate duplicates Z: 8 7.295 1.724 0.345 0.819 0.857 0.714 CB 1.052 8 residues pruned to eliminate duplicates Z: 13 16.886 1.960 0.340 0.818 1.000 0.917 CB 1.408 13 residues pruned to eliminate duplicates Z: 8 5.078 1.855 0.335 0.286 0.857 0.571 CB 1.151 Z: 7 3.413 1.731 0.178 0.593 0.833 0.333 CB 0.750 7 residues pruned to eliminate duplicates Z: 9 5.736 1.664 -0.218 0.765 1.000 0.750 CB 1.232 9 residues pruned to eliminate duplicates Z: 6 2.755 1.398 0.229 0.777 1.000 0.800 CB 0.562 Z: 17 11.346 1.980 0.496 0.581 0.812 0.625 CB 1.091 17 residues pruned to eliminate duplicates Z: 11 16.092 1.931 0.728 0.774 0.900 0.800 CB 1.330 11 residues pruned to eliminate duplicates Z: 6 2.848 1.953 0.462 0.194 0.800 0.200 CB 0.803 Z: 19 12.520 1.918 0.320 0.499 0.833 0.667 CB 1.400 19 residues pruned to eliminate duplicates Z: 12 12.227 2.133 0.346 0.654 0.818 0.727 CB 1.360 22 residues pruned to eliminate duplicates Z: 7 2.378 1.740 0.492 0.137 0.500 0.000 CB 1.174 Z: 10 6.519 1.611 0.784 0.488 0.889 0.444 CB 0.861 5 residues pruned to eliminate duplicates Z: 22 11.911 1.928 0.439 0.393 0.762 0.429 CB 1.378 26 residues pruned to eliminate duplicates Z: 8 8.200 1.782 0.145 0.816 1.000 0.857 CB 1.154 8 residues pruned to eliminate duplicates Z: 18 8.597 1.867 0.249 0.427 0.706 0.353 CB 1.367 18 residues pruned to eliminate duplicates Z: 9 2.170 1.324 0.340 0.279 0.750 0.500 CB 0.740 Z: 6 6.476 1.592 0.232 0.856 1.000 1.000 CB 1.089 Z: 8 2.256 1.498 0.240 0.198 0.714 0.429 CB 0.921 Z: 9 8.364 1.803 0.282 0.711 0.875 0.625 CB 1.207 Z: 6 4.422 1.603 0.346 0.445 0.800 0.600 O 1.212 Z: 6 3.141 1.552 0.227 0.462 0.800 0.400 CB 0.959 5 residues pruned to eliminate duplicates Z: 10 2.871 1.496 0.393 0.246 0.667 0.111 N 0.923 Z: 9 6.489 1.866 0.205 0.320 0.750 0.500 N 1.660 Z: 14 9.258 1.875 0.228 0.429 0.846 0.538 CB 1.418 14 residues pruned to eliminate duplicates 7 1.868 1.392 0.337 0.298 0.500 0.333 O 1.026 ? Z: 6 4.927 1.639 0.132 0.710 0.800 0.400 CB 1.227 Z: 9 3.142 1.591 0.477 0.198 0.625 0.500 CB 1.082 Z: 9 3.900 1.713 -0.015 0.475 0.750 0.500 N 1.118 9 residues pruned to eliminate duplicates Z: 12 12.704 2.119 0.383 0.760 0.818 0.727 CB 1.268 12 residues pruned to eliminate duplicates Z: 7 2.326 1.666 0.438 0.255 0.667 0.500 CB 0.788 7 residues pruned to eliminate duplicates Z: 8 13.120 1.794 0.504 0.734 1.000 0.857 CB 1.489 5 residues pruned to eliminate duplicates Z: 7 3.231 1.447 0.290 0.633 0.833 0.667 N 0.749 Z: 7 10.943 1.765 0.693 0.831 1.000 0.667 CB 1.124 5 residues pruned to eliminate duplicates 6 1.263 1.392 0.645 0.288 0.600 0.200 N 0.522 ? Z: 6 3.505 1.713 0.034 0.404 0.800 0.600 O 1.224 Z: 6 3.509 1.589 0.491 0.787 1.000 0.600 CB 0.514 Z: 7 5.357 1.462 0.109 0.835 1.000 0.667 CB 1.010 Z: 6 2.472 1.540 0.233 0.442 0.800 0.200 N 0.772 Z: 7 10.039 1.689 0.501 0.844 1.000 0.833 N 1.204 Z: 12 9.940 1.911 0.335 0.663 0.818 0.545 CB 1.234 Z: 15 3.977 1.707 0.021 0.238 0.786 0.429 CB 1.052 Z: 6 3.366 1.324 0.968 0.137 0.800 0.200 C 1.133 Z: 7 7.215 1.585 0.392 0.732 1.000 0.500 CB 1.084 9 residues pruned to eliminate duplicates Z: 9 2.239 1.545 0.271 0.234 0.625 0.250 N 0.878 9 residues pruned to eliminate duplicates Z: 6 7.635 1.396 0.449 0.833 1.000 0.800 N 1.266 Z: 6 3.295 1.618 0.669 0.311 0.600 0.200 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 4.604 1.288 0.361 0.797 1.000 0.600 CB 0.906 Z: 9 5.205 1.890 0.307 0.354 0.625 0.375 CB 1.394 9 residues pruned to eliminate duplicates Z: 10 3.446 1.548 0.547 0.146 0.556 0.111 O 1.337 10 residues pruned to eliminate duplicates 6 1.380 1.125 0.603 0.337 0.600 0.600 N 0.682 ? Z: 13 13.921 1.908 0.608 0.816 0.917 0.750 CB 1.085 13 residues pruned to eliminate duplicates Z: 8 4.457 1.404 0.343 0.700 0.857 0.286 CB 0.869 8 residues pruned to eliminate duplicates Z: 8 3.881 1.611 0.470 0.314 0.571 0.429 CB 1.332 8 residues pruned to eliminate duplicates Z: 11 5.013 1.784 0.177 0.526 0.800 0.600 CB 0.920 Z: 9 6.676 1.640 0.006 0.751 1.000 0.875 CB 1.143 9 residues pruned to eliminate duplicates Z: 10 5.232 1.998 0.424 0.400 0.667 0.444 CB 1.022 10 residues pruned to eliminate duplicates Z: 17 11.144 1.800 0.495 0.525 0.812 0.625 N 1.243 17 residues pruned to eliminate duplicates Z: 6 3.240 1.618 -0.088 0.777 1.000 0.600 CB 0.769 Z: 7 3.986 1.544 0.238 0.351 0.833 0.667 CB 1.200 Z: 11 6.136 1.830 0.714 0.523 0.800 0.300 CB 0.756 11 residues pruned to eliminate duplicates Z: 7 4.344 1.584 0.188 0.516 0.833 0.500 N 1.113 8 1.803 1.401 0.290 0.182 0.714 0.286 CB 0.775 ? Z: 8 3.486 1.337 0.240 0.369 0.857 0.429 N 1.066 Z: 6 2.084 1.197 0.613 0.275 0.600 0.400 C 1.038 Z: 6 2.250 1.278 0.154 0.377 1.000 0.600 CB 0.778 Z: 9 3.631 1.667 0.029 0.345 0.750 0.250 O 1.181 9 residues pruned to eliminate duplicates Z: 7 4.286 1.835 0.206 0.752 0.667 0.333 CB 0.948 7 residues pruned to eliminate duplicates 7 1.987 1.402 0.277 0.244 0.833 0.167 N 0.731 ? Z: 8 5.193 1.417 0.603 0.540 0.714 0.571 N 1.163 Z: 6 2.629 1.305 0.152 0.427 1.000 0.600 CB 0.844 Z: 8 3.545 1.577 0.308 0.422 0.714 0.429 CB 0.986 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.363 1.903 0.448 0.510 0.600 0.400 CB 1.169 6 residues pruned to eliminate duplicates Z: 6 5.545 1.920 0.277 0.586 0.800 0.600 CB 1.164 6 residues pruned to eliminate duplicates Z: 8 3.206 1.748 0.222 0.420 0.714 0.571 CB 0.864 7 residues pruned to eliminate duplicates Z: 6 2.557 1.557 0.241 0.187 0.800 0.200 N 1.077 6 residues pruned to eliminate duplicates Z: 8 4.509 1.768 -0.090 0.564 0.857 0.429 N 1.163 8 residues pruned to eliminate duplicates Z: 6 4.476 1.823 0.109 0.507 1.000 0.400 N 0.983 6 residues pruned to eliminate duplicates Z: 6 2.294 1.520 0.164 0.542 0.600 0.600 CB 0.927 5 residues pruned to eliminate duplicates Z: 7 4.323 1.405 0.466 0.671 0.833 0.500 CB 0.878 6 residues pruned to eliminate duplicates Z: 6 2.849 1.173 0.929 0.848 0.600 0.600 CB 0.696 4 residues pruned to eliminate duplicates Z: 8 6.035 1.364 0.698 0.782 0.857 0.571 CA 0.896 9 residues pruned to eliminate duplicates Z: 6 3.110 1.410 0.262 0.289 1.000 0.600 CA 0.991 Z: 6 6.836 1.678 0.453 0.497 1.000 1.000 CA 1.257 12 residues pruned to eliminate duplicates Z: 6 6.186 1.864 0.546 0.394 1.000 0.400 CB 1.073 6 residues pruned to eliminate duplicates Z: 6 3.787 1.356 0.854 0.701 0.800 0.400 N 0.701 5 residues pruned to eliminate duplicates Z: 8 4.499 1.534 0.686 0.271 0.857 0.286 CB 0.995 8 residues pruned to eliminate duplicates Z: 6 4.240 1.575 0.494 0.352 0.800 0.600 N 1.182 Z: 9 6.530 1.477 0.522 0.368 0.875 0.375 CB 1.353 Z: 11 10.047 1.537 0.676 0.739 0.900 0.500 CB 1.107 11 residues pruned to eliminate duplicates Z: 12 9.329 1.539 0.881 0.631 0.818 0.364 CB 1.050 12 residues pruned to eliminate duplicates Z: 10 8.719 1.531 0.459 0.627 1.000 0.667 N 1.155 9 residues pruned to eliminate duplicates Z: 7 5.787 1.691 0.104 0.863 1.000 0.833 CB 0.929 8 residues pruned to eliminate duplicates Z: 6 6.085 1.627 0.112 0.843 1.000 1.000 CB 1.120 5 residues pruned to eliminate duplicates Z: 6 7.162 1.622 0.385 0.819 1.000 1.000 CB 1.081 6 residues pruned to eliminate duplicates Z: 11 8.390 1.604 0.602 0.732 0.800 0.500 CB 1.047 10 residues pruned to eliminate duplicates Z: 7 7.357 1.491 0.981 0.618 1.000 0.333 CB 0.909 7 residues pruned to eliminate duplicates Z: 8 3.634 1.356 0.581 0.843 0.714 0.714 CB 0.668 5 residues pruned to eliminate duplicates Z: 15 11.204 1.573 0.356 0.834 1.000 0.786 CB 1.053 10 residues pruned to eliminate duplicates Z: 10 8.394 1.437 0.234 0.821 1.000 0.889 N 1.195 9 residues pruned to eliminate duplicates Z: 11 5.449 1.536 0.280 0.762 0.900 0.800 CB 0.772 11 residues pruned to eliminate duplicates Z: 7 4.217 1.459 0.125 0.722 0.667 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 9 6.496 1.449 0.203 0.758 0.875 0.625 CB 1.198 9 residues pruned to eliminate duplicates Z: 15 9.099 1.522 0.393 0.578 1.000 0.357 N 1.064 15 residues pruned to eliminate duplicates Z: 8 3.261 1.633 0.359 0.398 0.714 0.143 CB 0.866 4 residues pruned to eliminate duplicates 7 1.991 1.508 0.357 0.232 0.500 0.000 N 1.085 ? Z: 6 5.574 2.212 0.603 0.450 0.800 0.400 CB 0.925 7 residues pruned to eliminate duplicates Z: 6 5.113 2.143 -0.174 0.607 1.000 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 9 9.235 1.826 0.463 0.437 1.000 0.375 CB 1.305 10 residues pruned to eliminate duplicates Z: 6 7.726 2.136 0.322 0.201 1.000 0.200 CA 1.745 Z: 6 4.605 2.009 -0.026 0.382 0.800 0.200 CB 1.492 6 residues pruned to eliminate duplicates Z: 16 6.523 1.889 0.361 0.223 0.667 0.333 CB 1.360 33 residues pruned to eliminate duplicates 6 1.990 1.703 0.745 0.286 0.600 0.400 N 0.635 ? Z: 6 4.818 1.794 0.384 0.416 0.600 0.400 CB 1.579 6 residues pruned to eliminate duplicates Z: 11 5.970 1.871 0.503 0.263 0.700 0.400 N 1.257 9 residues pruned to eliminate duplicates Z: 8 8.535 1.864 0.480 0.472 0.857 0.571 O 1.404 8 residues pruned to eliminate duplicates Z: 22 14.719 2.004 0.431 0.375 0.857 0.381 CB 1.493 22 residues pruned to eliminate duplicates Z: 16 13.091 1.967 0.512 0.472 0.800 0.667 CB 1.461 17 residues pruned to eliminate duplicates Z: 6 3.388 1.690 0.176 0.277 0.800 0.400 CB 1.227 Z: 10 11.840 1.988 0.243 0.711 0.889 0.667 N 1.484 16 residues pruned to eliminate duplicates Z: 9 13.707 2.080 0.369 0.752 1.000 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 10 12.153 1.996 0.181 0.722 1.000 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 8 9.509 1.891 0.374 0.794 0.857 0.714 CB 1.247 8 residues pruned to eliminate duplicates Z: 8 10.552 1.867 0.467 0.695 1.000 0.429 N 1.218 8 residues pruned to eliminate duplicates Z: 9 7.619 1.805 0.457 0.558 0.875 0.375 N 1.106 9 residues pruned to eliminate duplicates Z: 9 12.690 1.976 0.427 0.704 1.000 0.500 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 13.330 1.964 0.566 0.775 0.875 0.500 CB 1.374 9 residues pruned to eliminate duplicates Z: 11 11.125 1.786 0.534 0.578 1.000 0.600 CB 1.191 8 residues pruned to eliminate duplicates Z: 12 12.284 1.693 0.460 0.724 1.000 0.545 CB 1.224 12 residues pruned to eliminate duplicates Z: 9 14.125 1.976 0.595 0.817 1.000 0.625 CB 1.203 12 residues pruned to eliminate duplicates Z: 8 6.784 1.845 0.225 0.646 0.857 0.857 CB 1.155 Z: 8 5.180 1.603 0.326 0.623 1.000 0.571 CB 0.820 20 residues pruned to eliminate duplicates Z: 8 5.793 1.726 0.484 0.565 0.714 0.286 CB 1.123 8 residues pruned to eliminate duplicates Z: 8 7.052 1.934 0.188 0.650 0.857 0.429 CB 1.177 8 residues pruned to eliminate duplicates Z: 8 4.854 1.873 0.021 0.552 0.714 0.429 CB 1.277 8 residues pruned to eliminate duplicates Z: 7 3.890 1.584 0.270 0.541 1.000 0.500 CB 0.758 7 residues pruned to eliminate duplicates Z: 9 3.259 1.610 0.161 0.350 0.750 0.500 CB 0.967 9 residues pruned to eliminate duplicates Z: 12 6.264 1.784 0.218 0.381 0.818 0.273 CB 1.205 12 residues pruned to eliminate duplicates Z: 15 18.035 2.025 0.685 0.616 0.929 0.714 CB 1.363 12 residues pruned to eliminate duplicates Z: 12 15.242 2.015 0.695 0.749 1.000 0.818 CB 1.078 12 residues pruned to eliminate duplicates Z: 15 13.520 2.198 0.370 0.494 0.786 0.429 N 1.536 15 residues pruned to eliminate duplicates Z: 11 15.181 2.264 0.439 0.533 1.000 0.800 CB 1.427 11 residues pruned to eliminate duplicates Z: 25 17.161 1.991 0.605 0.452 0.833 0.500 CB 1.382 31 residues pruned to eliminate duplicates Z: 17 20.694 2.081 0.554 0.702 0.938 0.625 CB 1.419 17 residues pruned to eliminate duplicates Z: 18 11.257 2.002 0.569 0.404 0.706 0.412 N 1.362 18 residues pruned to eliminate duplicates Z: 11 12.346 2.267 0.318 0.456 0.900 0.400 N 1.518 11 residues pruned to eliminate duplicates Z: 25 16.613 2.006 0.555 0.522 0.833 0.417 CB 1.276 25 residues pruned to eliminate duplicates Z: 12 14.578 2.181 0.444 0.565 0.909 0.545 CB 1.442 12 residues pruned to eliminate duplicates Z: 25 19.470 2.129 0.501 0.621 0.875 0.500 CB 1.268 25 residues pruned to eliminate duplicates Z: 19 24.059 2.168 0.687 0.735 0.944 0.556 CB 1.329 19 residues pruned to eliminate duplicates Z: 24 24.389 2.056 0.605 0.668 0.913 0.609 N 1.445 24 residues pruned to eliminate duplicates Z: 26 14.712 1.974 0.514 0.559 0.800 0.600 CB 1.162 26 residues pruned to eliminate duplicates Z: 11 11.660 1.990 0.455 0.571 0.900 0.300 CB 1.321 11 residues pruned to eliminate duplicates Z: 14 18.201 2.002 0.673 0.794 0.923 0.615 CB 1.261 14 residues pruned to eliminate duplicates Z: 13 16.395 2.029 0.368 0.723 0.917 0.500 CB 1.522 13 residues pruned to eliminate duplicates Z: 10 13.178 2.025 0.910 0.729 0.889 0.778 CB 1.040 10 residues pruned to eliminate duplicates Z: 12 20.430 2.021 0.680 0.806 0.909 0.727 CB 1.528 12 residues pruned to eliminate duplicates Z: 27 25.708 2.081 0.540 0.713 0.923 0.615 CB 1.404 27 residues pruned to eliminate duplicates Z: 13 20.102 2.047 0.736 0.731 1.000 0.750 CB 1.327 13 residues pruned to eliminate duplicates Z: 26 17.646 2.003 0.662 0.483 0.840 0.520 CB 1.284 26 residues pruned to eliminate duplicates Z: 8 8.551 1.951 0.607 0.525 0.714 0.571 CB 1.407 8 residues pruned to eliminate duplicates Z: 31 18.494 1.923 0.464 0.527 0.867 0.533 CB 1.347 31 residues pruned to eliminate duplicates Z: 17 14.905 1.888 0.362 0.784 0.938 0.500 CB 1.204 17 residues pruned to eliminate duplicates Z: 9 11.727 1.931 0.625 0.577 1.000 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 14 15.771 2.045 0.256 0.859 1.000 0.923 CB 1.253 14 residues pruned to eliminate duplicates Z: 10 2.915 1.841 -0.004 0.275 0.778 0.333 CB 0.879 10 residues pruned to eliminate duplicates Z: 10 12.855 1.941 0.404 0.680 0.889 0.333 CB 1.499 10 residues pruned to eliminate duplicates Z: 14 21.423 2.167 0.574 0.831 0.846 0.538 CB 1.547 15 residues pruned to eliminate duplicates Z: 22 23.585 2.035 0.425 0.781 0.952 0.714 CB 1.455 22 residues pruned to eliminate duplicates Z: 14 23.003 2.157 0.558 0.848 0.923 0.615 CB 1.526 14 residues pruned to eliminate duplicates Z: 21 25.576 2.161 0.475 0.798 0.900 0.500 CB 1.536 22 residues pruned to eliminate duplicates Z: 16 17.727 1.989 0.436 0.815 0.800 0.533 N 1.523 18 residues pruned to eliminate duplicates Z: 19 24.967 2.102 0.562 0.802 0.889 0.722 CB 1.548 19 residues pruned to eliminate duplicates Z: 13 15.321 2.012 0.969 0.416 0.917 0.417 CB 1.329 13 residues pruned to eliminate duplicates Z: 14 18.017 2.173 0.515 0.591 0.923 0.462 CB 1.507 14 residues pruned to eliminate duplicates Z: 17 23.691 2.143 0.599 0.649 1.000 0.750 N 1.505 16 residues pruned to eliminate duplicates Z: 14 22.915 2.213 0.533 0.752 1.000 0.615 CB 1.496 14 residues pruned to eliminate duplicates Z: 22 25.115 2.045 0.678 0.809 0.952 0.714 CB 1.281 22 residues pruned to eliminate duplicates Z: 18 22.302 2.100 0.538 0.640 1.000 0.588 CB 1.469 18 residues pruned to eliminate duplicates Z: 18 28.905 2.205 0.594 0.846 1.000 0.765 CB 1.483 18 residues pruned to eliminate duplicates Z: 16 10.160 2.045 0.631 0.331 0.800 0.267 CB 1.183 14 residues pruned to eliminate duplicates Z: 20 29.497 2.104 0.725 0.841 1.000 0.526 CB 1.390 20 residues pruned to eliminate duplicates Z: 18 22.447 2.153 0.607 0.646 0.941 0.588 CB 1.460 18 residues pruned to eliminate duplicates Z: 11 6.424 1.984 0.367 0.377 0.700 0.200 CB 1.220 7 residues pruned to eliminate duplicates Z: 9 6.327 1.774 0.418 0.421 0.625 0.375 O 1.545 9 residues pruned to eliminate duplicates Z: 15 11.093 2.014 0.415 0.590 0.714 0.429 CB 1.336 14 residues pruned to eliminate duplicates Z: 13 17.237 1.914 0.444 0.732 0.917 0.667 N 1.594 12 residues pruned to eliminate duplicates Z: 13 10.566 1.808 0.187 0.752 0.833 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 11 14.054 2.199 0.532 0.553 0.800 0.600 CB 1.566 11 residues pruned to eliminate duplicates Z: 8 15.468 2.351 0.157 0.810 1.000 0.857 CB 1.641 8 residues pruned to eliminate duplicates Z: 10 9.472 2.056 0.379 0.589 0.778 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 12 11.908 1.980 0.585 0.530 0.818 0.364 N 1.357 12 residues pruned to eliminate duplicates Z: 9 17.115 2.293 0.343 0.713 1.000 0.750 CB 1.619 9 residues pruned to eliminate duplicates Z: 9 4.647 1.487 0.445 0.421 0.750 0.375 CB 1.107 Z: 9 5.912 1.410 0.242 0.592 1.000 0.375 CB 1.094 10 residues pruned to eliminate duplicates Z: 7 6.703 1.419 0.575 0.703 1.000 0.667 CB 1.017 8 residues pruned to eliminate duplicates Z: 7 6.537 1.442 0.501 0.620 1.000 0.500 CA 1.100 7 residues pruned to eliminate duplicates Z: 10 5.538 1.324 0.386 0.742 1.000 0.778 CB 0.810 6 residues pruned to eliminate duplicates Z: 9 5.120 1.372 0.240 0.725 0.875 0.500 CA 0.992 9 residues pruned to eliminate duplicates Z: 12 12.220 2.198 0.194 0.739 0.818 0.636 CB 1.384 21 residues pruned to eliminate duplicates Z: 10 19.212 2.311 0.759 0.798 0.889 0.556 CB 1.366 10 residues pruned to eliminate duplicates Z: 12 9.830 1.918 0.489 0.764 0.909 0.727 CB 0.903 11 residues pruned to eliminate duplicates Z: 10 17.643 2.265 0.668 0.849 0.889 0.667 CB 1.298 11 residues pruned to eliminate duplicates Z: 10 16.482 2.286 0.547 0.859 0.889 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 9 17.772 2.062 0.707 0.822 0.875 0.875 CB 1.543 9 residues pruned to eliminate duplicates Z: 12 15.129 2.185 0.600 0.671 0.909 0.727 CB 1.226 10 residues pruned to eliminate duplicates Z: 12 13.265 2.090 0.574 0.644 0.818 0.545 CB 1.298 12 residues pruned to eliminate duplicates Z: 24 16.707 2.171 0.557 0.476 0.913 0.478 CB 1.157 23 residues pruned to eliminate duplicates Z: 6 2.706 1.729 0.478 0.232 0.800 0.200 CB 0.809 6 residues pruned to eliminate duplicates Z: 11 8.813 2.182 0.253 0.402 0.900 0.400 CB 1.257 11 residues pruned to eliminate duplicates Z: 23 18.128 2.201 0.427 0.499 0.955 0.591 CB 1.290 24 residues pruned to eliminate duplicates Z: 10 8.722 2.308 0.421 0.280 0.889 0.333 CB 1.278 9 residues pruned to eliminate duplicates Z: 6 5.937 2.103 0.664 0.329 0.600 0.400 CA 1.525 7 residues pruned to eliminate duplicates Z: 25 14.225 2.189 0.370 0.501 0.958 0.625 CB 1.010 25 residues pruned to eliminate duplicates Z: 24 18.661 2.169 0.565 0.489 1.000 0.609 CB 1.159 24 residues pruned to eliminate duplicates Z: 15 8.859 2.117 0.235 0.260 0.929 0.286 CB 1.283 14 residues pruned to eliminate duplicates Z: 9 13.495 2.048 0.510 0.551 1.000 0.500 CB 1.468 6 residues pruned to eliminate duplicates Z: 8 13.071 1.992 0.734 0.467 1.000 0.714 N 1.479 8 residues pruned to eliminate duplicates Z: 10 13.539 2.206 0.578 0.386 1.000 0.556 CB 1.463 9 residues pruned to eliminate duplicates Z: 7 11.108 1.929 0.516 0.538 1.000 0.500 CB 1.494 7 residues pruned to eliminate duplicates Z: 10 12.432 2.212 0.715 0.331 0.889 0.444 CB 1.480 10 residues pruned to eliminate duplicates Z: 9 17.400 2.286 0.752 0.458 1.000 0.500 CB 1.603 10 residues pruned to eliminate duplicates Z: 8 11.101 1.963 0.464 0.547 1.000 0.286 CB 1.394 7 residues pruned to eliminate duplicates Z: 6 3.662 1.542 0.522 0.267 1.000 0.600 CA 0.909 Z: 6 7.673 1.897 0.570 0.449 1.000 0.600 CA 1.213 Z: 6 6.958 1.772 0.517 0.444 1.000 0.800 CA 1.226 Z: 11 7.275 1.931 0.639 0.644 0.600 0.300 CB 1.059 11 residues pruned to eliminate duplicates Z: 12 6.984 2.050 0.338 0.501 0.636 0.455 CB 1.205 12 residues pruned to eliminate duplicates Z: 13 7.285 1.877 0.231 0.557 0.917 0.417 CB 0.939 13 residues pruned to eliminate duplicates Z: 13 7.286 1.886 0.465 0.612 0.833 0.333 CB 0.822 13 residues pruned to eliminate duplicates Z: 10 6.465 2.113 0.358 0.479 0.889 0.444 CB 0.863 10 residues pruned to eliminate duplicates Z: 11 10.880 2.099 0.541 0.587 0.900 0.600 CB 1.087 11 residues pruned to eliminate duplicates Z: 11 7.045 1.878 0.315 0.503 0.700 0.300 CB 1.285 11 residues pruned to eliminate duplicates Z: 11 7.999 2.022 0.526 0.511 0.700 0.300 CB 1.158 11 residues pruned to eliminate duplicates Z: 15 10.600 1.910 0.631 0.530 0.786 0.286 CB 1.123 15 residues pruned to eliminate duplicates Z: 13 7.298 2.014 0.558 0.397 0.750 0.167 CB 0.998 13 residues pruned to eliminate duplicates Z: 23 11.580 1.863 0.473 0.471 0.773 0.273 CB 1.200 23 residues pruned to eliminate duplicates Z: 9 9.904 1.691 0.278 0.827 1.000 0.750 CB 1.221 9 residues pruned to eliminate duplicates Z: 21 9.157 1.820 0.241 0.488 0.800 0.400 CB 1.148 21 residues pruned to eliminate duplicates Z: 21 12.854 1.887 0.339 0.508 0.800 0.400 N 1.412 21 residues pruned to eliminate duplicates Z: 23 17.191 1.914 0.531 0.598 0.864 0.409 CB 1.319 22 residues pruned to eliminate duplicates Z: 10 8.506 1.746 0.317 0.614 1.000 0.444 N 1.108 10 residues pruned to eliminate duplicates Z: 20 11.487 1.905 0.298 0.491 0.842 0.263 CB 1.278 20 residues pruned to eliminate duplicates Z: 6 2.935 1.700 0.129 0.373 0.600 0.200 N 1.306 6 residues pruned to eliminate duplicates Z: 7 5.303 1.751 0.345 0.399 0.667 0.333 O 1.534 7 residues pruned to eliminate duplicates 278 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 7 D: 8 E: 7 F: 14 G: 9 H: 6 I: 6 J: 9 K: 6 L: 6 M: 22 N: 6 O: 23 P: 10 Q: 33 R: 22 S: 11 T: 24 U: 10 V: 23 CC for partial structure against native data = 14.77 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.592, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.714, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.708, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.698, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.693, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.689, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3453 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.652 2.032 0.210 0.691 0.889 0.556 CB 1.492 B: 9 5.232 2.286 0.094 0.314 0.750 0.500 CB 1.211 C: 15 16.840 2.137 0.456 0.813 0.786 0.571 CB 1.403 D: 7 8.859 2.169 0.416 0.541 1.000 0.667 CB 1.132 9 residues pruned to eliminate duplicates E: 15 22.446 2.215 0.524 0.853 0.929 0.786 CB 1.415 15 residues pruned to eliminate duplicates F: 17 20.090 1.897 0.734 0.853 0.938 0.688 CB 1.204 6 1.845 1.621 -0.170 0.360 0.800 0.400 N 0.891 ? G: 25 14.874 2.102 0.482 0.494 0.833 0.542 CB 1.177 7 residues pruned to eliminate duplicates H: 8 11.947 1.927 0.460 0.831 1.000 0.857 CB 1.205 I: 13 20.411 2.038 0.525 0.890 1.000 0.917 CB 1.364 13 residues pruned to eliminate duplicates J: 16 24.399 2.199 0.354 0.861 0.933 0.867 CB 1.665 15 residues pruned to eliminate duplicates K: 11 6.130 2.076 0.418 0.292 0.800 0.300 CB 1.039 11 residues pruned to eliminate duplicates L: 8 7.000 1.820 0.093 0.793 1.000 0.857 CB 1.029 M: 21 21.375 2.028 0.334 0.796 0.950 0.700 CB 1.436 16 residues pruned to eliminate duplicates N: 7 6.840 1.844 0.233 0.675 1.000 0.667 CB 1.046 6 residues pruned to eliminate duplicates O: 9 9.126 1.842 0.300 0.743 0.875 0.625 CB 1.239 7 residues pruned to eliminate duplicates P: 7 4.248 1.699 0.529 0.248 0.667 0.333 C 1.338 Q: 16 24.274 2.255 0.464 0.785 0.867 0.667 CB 1.705 22 residues pruned to eliminate duplicates R: 6 10.810 2.118 0.643 0.614 0.800 0.600 O 1.560 S: 14 6.414 1.531 0.560 0.653 0.846 0.462 CB 0.764 T: 9 13.849 2.111 0.508 0.778 1.000 0.625 CB 1.203 9 residues pruned to eliminate duplicates U: 21 20.769 2.081 0.298 0.821 0.900 0.750 CB 1.445 17 residues pruned to eliminate duplicates V: 11 7.878 1.931 0.339 0.741 0.900 0.700 CB 0.863 10 residues pruned to eliminate duplicates W: 23 13.226 2.117 0.414 0.494 0.818 0.500 CB 1.158 23 residues pruned to eliminate duplicates X: 8 9.027 1.896 0.860 0.900 1.000 1.000 CB 0.691 Y: 6 3.662 2.060 0.043 0.635 1.000 0.800 CB 0.672 Z: 11 11.500 2.047 0.574 0.553 0.900 0.400 CB 1.192 11 residues pruned to eliminate duplicates Z: 7 3.004 1.847 0.491 0.355 0.667 0.500 CB 0.781 Z: 11 17.857 2.074 0.588 0.733 1.000 0.700 CB 1.391 11 residues pruned to eliminate duplicates Z: 7 5.228 1.863 -0.167 0.688 1.000 0.333 CB 1.158 Z: 10 13.277 1.803 0.475 0.822 1.000 0.889 CB 1.258 Z: 16 21.196 2.142 0.237 0.857 1.000 0.800 CB 1.522 16 residues pruned to eliminate duplicates Z: 8 10.305 1.760 0.469 0.640 1.000 0.571 N 1.321 Z: 13 19.036 1.946 0.665 0.836 1.000 0.667 CB 1.269 13 residues pruned to eliminate duplicates Z: 15 17.317 2.139 0.466 0.830 0.857 0.786 CB 1.295 15 residues pruned to eliminate duplicates Z: 6 2.867 1.539 0.795 0.361 0.600 0.400 CB 0.899 Z: 6 6.440 2.083 -0.283 0.790 1.000 1.000 CB 1.493 6 residues pruned to eliminate duplicates Z: 7 3.525 1.688 0.018 0.457 0.833 0.333 CB 1.050 Z: 6 6.404 1.555 0.605 0.593 1.000 1.000 CB 1.050 6 residues pruned to eliminate duplicates Z: 6 4.189 1.704 0.375 0.587 0.800 0.200 CB 0.920 Z: 8 10.995 1.771 0.564 0.646 0.857 0.571 N 1.527 7 residues pruned to eliminate duplicates Z: 9 8.241 2.091 0.010 0.612 1.000 0.875 CB 1.241 Z: 10 4.355 1.495 0.928 0.166 0.667 0.667 CB 1.135 Z: 20 20.133 2.116 0.361 0.781 0.947 0.684 CB 1.322 20 residues pruned to eliminate duplicates Z: 7 6.642 1.756 0.626 0.566 0.833 0.833 CB 1.069 Z: 8 4.420 1.573 0.438 0.741 0.857 0.714 CB 0.695 8 residues pruned to eliminate duplicates Z: 6 6.572 2.217 0.302 0.769 1.000 0.600 CB 0.803 Z: 8 12.050 1.934 0.599 0.668 1.000 0.714 CA 1.261 8 residues pruned to eliminate duplicates Z: 7 9.744 2.020 -0.077 0.780 1.000 0.833 CB 1.666 7 residues pruned to eliminate duplicates Z: 6 2.490 1.669 0.197 0.470 0.600 0.400 CB 0.957 Z: 9 11.547 2.002 0.678 0.831 1.000 0.625 CB 0.913 9 residues pruned to eliminate duplicates Z: 8 3.010 1.983 0.779 0.877 0.857 0.714 CB 0.273 7 residues pruned to eliminate duplicates Z: 9 8.572 2.063 0.438 0.475 0.875 0.625 CB 1.198 Z: 14 17.798 2.131 0.327 0.772 0.846 0.462 CB 1.621 14 residues pruned to eliminate duplicates Z: 8 5.264 1.823 0.279 0.572 0.714 0.429 CB 1.114 7 residues pruned to eliminate duplicates Z: 9 2.232 1.629 -0.017 0.275 0.625 0.375 N 1.017 Z: 6 4.753 1.781 0.319 0.438 0.800 0.400 N 1.205 Z: 11 8.264 1.810 0.374 0.716 0.900 0.700 CB 0.960 8 residues pruned to eliminate duplicates Z: 6 3.788 1.847 0.211 0.468 0.800 0.400 CB 0.979 Z: 7 5.415 2.217 0.024 0.538 0.833 0.667 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 11.836 2.272 0.561 0.603 0.800 0.400 CB 1.691 7 residues pruned to eliminate duplicates Z: 8 10.507 2.006 0.170 0.844 1.000 0.857 CB 1.259 Z: 9 4.788 1.755 0.879 0.318 0.500 0.375 N 1.256 Z: 11 20.770 2.010 0.577 0.854 1.000 0.800 CB 1.530 12 residues pruned to eliminate duplicates Z: 6 4.991 1.727 0.180 0.696 0.800 0.800 CB 1.145 Z: 7 7.405 1.569 0.381 0.687 1.000 0.667 N 1.176 7 residues pruned to eliminate duplicates Z: 8 3.196 1.762 0.556 0.748 0.857 0.857 CB 0.412 Z: 6 5.304 1.863 0.794 0.823 0.600 0.600 N 0.893 Z: 6 3.701 1.680 0.706 0.743 0.800 0.600 CB 0.581 Z: 8 7.032 2.186 0.057 0.723 0.714 0.571 CB 1.317 8 residues pruned to eliminate duplicates Z: 9 5.602 1.659 0.512 0.632 0.625 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 10 8.771 1.650 0.428 0.764 0.889 0.778 CB 1.104 Z: 8 2.666 1.882 0.531 0.828 0.714 0.571 CB 0.369 8 residues pruned to eliminate duplicates Z: 8 3.287 1.734 -0.010 0.336 0.714 0.286 CB 1.212 Z: 8 5.277 1.661 0.679 0.311 0.714 0.429 CB 1.235 Z: 6 3.811 1.374 0.320 0.801 1.000 1.000 CB 0.722 Z: 11 5.819 2.083 0.000 0.402 0.800 0.400 CB 1.225 8 residues pruned to eliminate duplicates Z: 6 5.677 1.552 0.438 0.673 1.000 0.800 N 0.969 Z: 13 19.498 1.980 0.565 0.752 1.000 0.667 CB 1.450 12 residues pruned to eliminate duplicates Z: 6 4.559 2.037 -0.027 0.739 1.000 0.800 CB 0.830 6 residues pruned to eliminate duplicates Z: 7 13.601 1.939 0.829 0.771 1.000 0.833 N 1.232 7 residues pruned to eliminate duplicates Z: 9 5.286 1.558 0.230 0.566 0.750 0.375 N 1.220 Z: 12 7.294 1.706 0.338 0.573 0.909 0.455 CB 0.988 9 residues pruned to eliminate duplicates Z: 7 2.874 1.135 0.658 0.727 1.000 0.500 CB 0.508 Z: 9 5.905 1.975 0.138 0.401 0.750 0.375 CB 1.374 8 residues pruned to eliminate duplicates Z: 23 29.440 2.113 0.637 0.842 1.000 0.909 CB 1.352 28 residues pruned to eliminate duplicates Z: 9 4.254 1.433 0.315 0.366 0.875 0.375 CB 1.053 Z: 8 3.177 1.578 0.006 0.354 0.857 0.571 O 1.033 Z: 11 8.418 2.183 0.435 0.520 0.800 0.500 CB 1.042 Z: 6 6.530 1.848 0.610 0.694 1.000 0.400 CB 0.822 6 residues pruned to eliminate duplicates Z: 7 6.889 1.781 0.605 0.404 0.833 0.500 CB 1.307 8 residues pruned to eliminate duplicates Z: 6 6.729 1.705 0.214 0.593 1.000 0.800 N 1.330 6 residues pruned to eliminate duplicates Z: 21 15.451 2.039 0.541 0.460 0.900 0.550 CB 1.273 28 residues pruned to eliminate duplicates Z: 9 8.340 1.848 0.367 0.795 1.000 0.875 CB 0.902 9 residues pruned to eliminate duplicates Z: 6 5.254 1.493 0.567 0.644 0.800 0.400 N 1.097 6 residues pruned to eliminate duplicates Z: 6 8.104 1.870 0.517 0.793 0.800 0.600 CB 1.235 Z: 8 2.892 1.703 -0.114 0.460 0.571 0.286 CB 1.320 Z: 10 4.856 1.777 0.521 0.332 0.667 0.444 N 1.079 10 residues pruned to eliminate duplicates Z: 7 9.083 1.643 1.092 0.494 1.000 0.500 N 1.085 Z: 9 6.581 2.200 0.174 0.346 0.750 0.375 CB 1.419 Z: 13 9.354 1.940 0.431 0.414 0.833 0.500 CB 1.277 13 residues pruned to eliminate duplicates Z: 6 6.894 1.732 0.244 0.788 1.000 0.200 CB 1.111 Z: 8 2.739 1.650 -0.065 0.337 0.857 0.286 N 0.936 8 residues pruned to eliminate duplicates Z: 8 2.739 1.717 0.643 0.478 0.857 0.571 CB 0.438 Z: 16 6.034 1.718 0.436 0.349 0.800 0.467 CB 0.930 11 residues pruned to eliminate duplicates Z: 6 2.662 1.745 -0.014 0.312 0.800 0.600 CB 1.066 Z: 6 2.828 1.254 0.983 0.722 0.800 0.400 CB 0.520 Z: 6 4.034 1.630 0.782 0.298 0.800 0.400 N 0.973 Z: 7 5.500 1.525 0.496 0.491 0.833 0.667 N 1.192 7 1.872 1.579 0.217 0.275 0.667 0.333 CB 0.769 ? Z: 6 2.550 1.420 0.579 0.297 0.600 0.400 CB 1.064 Z: 7 4.143 1.848 0.137 0.726 0.667 0.667 CB 0.985 7 residues pruned to eliminate duplicates Z: 14 9.033 1.760 0.475 0.809 0.923 0.692 CB 0.799 6 residues pruned to eliminate duplicates Z: 8 3.457 1.310 0.641 0.397 0.714 0.571 CB 0.949 Z: 10 4.188 1.578 0.532 0.272 0.778 0.444 N 0.961 9 residues pruned to eliminate duplicates Z: 11 6.902 1.750 0.399 0.874 1.000 0.800 CB 0.649 10 residues pruned to eliminate duplicates Z: 9 7.661 1.994 -0.068 0.568 0.875 0.750 CA 1.559 9 residues pruned to eliminate duplicates Z: 13 12.100 2.255 0.435 0.406 0.917 0.417 CB 1.300 13 residues pruned to eliminate duplicates Z: 9 3.672 1.828 -0.062 0.351 0.750 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 8 2.436 1.550 0.357 0.420 0.857 0.571 CB 0.555 Z: 13 12.014 1.982 0.159 0.513 0.917 0.417 CB 1.627 13 residues pruned to eliminate duplicates Z: 9 4.632 1.471 0.561 0.389 0.750 0.250 N 1.071 Z: 10 3.392 1.750 -0.105 0.656 0.889 0.778 CB 0.703 10 residues pruned to eliminate duplicates Z: 7 5.855 1.842 0.728 0.274 0.667 0.500 N 1.456 Z: 10 4.582 1.974 0.621 0.278 0.667 0.444 CB 0.920 Z: 6 3.890 1.830 -0.424 0.851 1.000 0.800 CB 1.222 6 residues pruned to eliminate duplicates Z: 13 20.304 1.970 0.712 0.688 1.000 0.583 CB 1.463 13 residues pruned to eliminate duplicates Z: 6 9.541 1.950 0.688 0.392 1.000 0.600 CA 1.454 Z: 7 2.717 1.338 0.432 0.616 0.833 0.667 CB 0.622 Z: 11 10.790 1.864 0.152 0.667 1.000 0.800 N 1.362 9 residues pruned to eliminate duplicates Z: 10 3.854 1.450 0.363 0.328 0.889 0.222 CB 0.883 Z: 11 23.333 2.304 0.622 0.716 1.000 0.600 N 1.623 11 residues pruned to eliminate duplicates Z: 6 3.107 1.482 0.084 0.738 1.000 0.600 CB 0.698 Z: 6 2.935 1.983 0.499 0.157 0.800 0.600 CB 0.840 Z: 8 11.161 1.914 0.368 0.812 1.000 0.714 N 1.227 8 residues pruned to eliminate duplicates Z: 19 6.937 1.669 0.564 0.350 0.722 0.389 CB 1.020 19 residues pruned to eliminate duplicates Z: 12 14.587 1.989 0.537 0.749 0.727 0.636 N 1.584 12 residues pruned to eliminate duplicates Z: 10 15.931 2.028 0.483 0.700 1.000 0.444 N 1.471 10 residues pruned to eliminate duplicates Z: 7 7.070 1.870 0.403 0.749 0.833 0.667 CB 1.057 7 residues pruned to eliminate duplicates Z: 10 11.447 2.103 0.436 0.377 0.889 0.556 CB 1.621 10 residues pruned to eliminate duplicates Z: 14 6.666 1.774 0.571 0.248 0.769 0.385 CB 1.153 Z: 6 5.788 1.736 0.103 0.754 0.800 0.800 O 1.348 Z: 7 4.165 1.918 0.339 0.221 0.667 0.333 CB 1.377 Z: 7 4.184 1.519 0.241 0.518 0.667 0.667 CB 1.336 Z: 6 3.149 1.656 0.055 0.525 0.800 0.800 CB 0.983 Z: 6 4.848 1.755 0.559 0.451 0.800 0.400 CB 1.041 Z: 6 6.045 1.484 0.517 0.571 1.000 1.000 CB 1.121 Z: 6 4.681 1.495 0.467 0.515 0.800 0.600 CB 1.176 Z: 6 4.472 1.502 0.400 0.642 1.000 0.800 CB 0.833 6 1.503 1.325 0.262 0.348 0.800 0.600 CB 0.593 ? Z: 6 5.955 1.998 0.375 0.322 0.800 0.200 O 1.475 6 residues pruned to eliminate duplicates Z: 7 2.336 1.624 0.382 0.332 1.000 0.500 CB 0.511 Z: 11 4.768 1.497 0.583 0.392 0.900 0.700 CB 0.792 Z: 8 2.550 1.622 0.421 0.321 1.000 0.429 CB 0.510 15 residues pruned to eliminate duplicates Z: 11 10.617 1.933 0.282 0.619 0.900 0.700 CB 1.346 13 residues pruned to eliminate duplicates Z: 14 11.447 2.116 0.198 0.377 0.923 0.692 CB 1.548 23 residues pruned to eliminate duplicates Z: 6 2.215 2.142 0.166 0.552 0.800 0.400 CB 0.471 6 residues pruned to eliminate duplicates Z: 8 2.898 1.421 0.272 0.472 0.714 0.571 CB 0.873 8 residues pruned to eliminate duplicates Z: 7 6.404 1.669 0.191 0.627 0.833 0.500 CB 1.400 7 1.953 1.797 -0.238 0.382 0.500 0.500 CB 1.321 ? Z: 7 2.292 1.188 0.494 0.348 0.667 0.667 O 0.933 Z: 8 3.875 1.538 0.250 0.792 1.000 0.571 CB 0.590 8 residues pruned to eliminate duplicates Z: 11 4.374 1.777 0.412 0.436 0.700 0.500 CB 0.841 Z: 6 2.390 1.528 0.684 0.296 0.600 0.200 CB 0.870 Z: 11 2.817 1.406 0.370 0.231 0.800 0.500 CB 0.790 Z: 6 9.851 1.635 1.108 0.520 1.000 0.200 CB 1.253 Z: 9 16.678 2.127 0.483 0.755 1.000 1.000 CB 1.489 9 residues pruned to eliminate duplicates 6 1.806 1.388 0.210 0.284 0.600 0.400 N 1.023 ? Z: 12 6.215 1.813 0.324 0.403 1.000 0.545 CB 0.865 8 1.961 1.306 0.331 0.233 0.714 0.286 CB 0.815 ? Z: 7 2.712 1.371 0.227 0.435 0.833 0.500 N 0.844 Z: 6 2.500 1.478 0.111 0.379 0.800 0.800 CA 0.968 Z: 11 3.603 1.602 0.067 0.362 0.700 0.300 CB 1.105 10 residues pruned to eliminate duplicates Z: 10 4.572 1.446 0.816 0.440 0.778 0.444 CB 0.794 Z: 16 17.635 1.978 0.632 0.727 0.867 0.667 CB 1.326 16 residues pruned to eliminate duplicates Z: 7 5.684 1.843 0.298 0.519 0.833 0.667 CB 1.142 Z: 9 3.707 1.826 0.086 0.373 0.750 0.250 N 1.009 Using tripeptides from previous cycle as seeds Z: 9 3.676 1.714 0.661 0.488 0.750 0.375 CB 0.616 Z: 7 5.110 1.592 0.395 0.382 0.833 0.500 O 1.278 14 residues pruned to eliminate duplicates Z: 8 2.631 1.293 0.232 0.399 0.857 0.286 N 0.810 8 residues pruned to eliminate duplicates Z: 11 5.599 1.765 0.096 0.356 0.900 0.200 N 1.189 11 residues pruned to eliminate duplicates Z: 7 4.861 1.476 0.104 0.468 1.000 0.500 CA 1.258 Z: 9 10.991 1.907 0.414 0.855 1.000 1.000 CB 1.064 9 residues pruned to eliminate duplicates Z: 8 8.328 1.881 0.879 0.693 0.857 0.571 CB 0.871 8 residues pruned to eliminate duplicates Z: 6 8.939 1.986 0.361 0.499 1.000 0.400 N 1.481 Z: 9 6.493 1.849 0.554 0.305 0.750 0.375 CB 1.323 22 residues pruned to eliminate duplicates Z: 10 11.210 1.848 0.637 0.636 0.778 0.667 CB 1.397 10 residues pruned to eliminate duplicates Z: 8 18.770 2.116 0.606 0.753 1.000 0.857 N 1.666 9 residues pruned to eliminate duplicates Z: 8 10.788 1.968 0.647 0.590 0.857 0.286 N 1.348 8 residues pruned to eliminate duplicates Z: 6 7.864 1.556 0.535 0.586 1.000 0.400 N 1.355 4 residues pruned to eliminate duplicates Z: 6 9.413 1.587 0.513 0.761 1.000 0.800 O 1.391 Z: 8 5.965 1.465 0.388 0.725 0.857 0.571 CB 1.056 7 residues pruned to eliminate duplicates Z: 7 8.398 1.522 0.368 0.850 1.000 1.000 CB 1.219 6 residues pruned to eliminate duplicates Z: 6 2.553 1.408 0.441 0.263 1.000 0.400 CB 0.737 Z: 6 2.488 1.390 0.052 0.748 1.000 1.000 CB 0.609 Z: 6 6.766 1.615 0.449 0.489 1.000 0.800 CB 1.308 7 residues pruned to eliminate duplicates Z: 6 4.425 1.392 0.916 0.675 1.000 0.600 CB 0.632 5 residues pruned to eliminate duplicates Z: 21 8.905 1.640 -0.024 0.819 0.900 0.650 CB 1.048 14 residues pruned to eliminate duplicates Z: 12 11.886 1.650 0.454 0.750 1.000 0.545 CB 1.194 11 residues pruned to eliminate duplicates Z: 13 10.137 1.738 0.406 0.760 0.917 0.583 CB 1.036 13 residues pruned to eliminate duplicates Z: 11 9.709 1.773 0.392 0.686 0.800 0.600 CB 1.311 11 residues pruned to eliminate duplicates Z: 8 7.216 1.804 0.422 0.487 0.714 0.571 N 1.509 Z: 8 13.150 1.762 0.582 0.823 1.000 0.857 CB 1.348 19 residues pruned to eliminate duplicates Z: 11 9.193 1.813 0.206 0.815 1.000 0.800 CB 1.012 11 residues pruned to eliminate duplicates Z: 13 7.180 1.739 0.395 0.450 0.750 0.500 CB 1.199 13 residues pruned to eliminate duplicates Z: 9 5.892 1.783 0.686 0.541 0.750 0.375 CB 0.887 9 residues pruned to eliminate duplicates Z: 9 9.640 1.862 0.571 0.714 0.875 0.625 CB 1.097 9 residues pruned to eliminate duplicates Z: 7 9.667 1.919 0.845 0.724 0.833 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 9 7.916 1.702 0.277 0.747 0.875 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 10 7.728 1.637 0.328 0.805 1.000 0.667 CB 0.908 10 residues pruned to eliminate duplicates Z: 11 9.759 1.721 0.327 0.829 1.000 0.900 CB 1.017 11 residues pruned to eliminate duplicates Z: 14 9.076 1.605 0.615 0.612 0.923 0.615 CB 0.946 14 residues pruned to eliminate duplicates Z: 12 7.680 1.668 0.221 0.835 1.000 0.727 CB 0.851 12 residues pruned to eliminate duplicates Z: 9 4.950 1.716 0.026 0.706 0.750 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 10 5.947 1.709 -0.002 0.579 1.000 0.667 CB 1.077 9 residues pruned to eliminate duplicates Z: 7 10.852 1.914 0.820 0.562 1.000 0.667 CB 1.198 6 residues pruned to eliminate duplicates Z: 7 5.326 1.603 0.454 0.494 0.833 0.667 CB 1.126 7 residues pruned to eliminate duplicates Z: 13 5.410 1.844 0.020 0.260 0.833 0.333 CB 1.310 7 residues pruned to eliminate duplicates Z: 6 3.845 1.848 0.191 0.339 0.800 0.400 CB 1.163 6 residues pruned to eliminate duplicates Z: 17 5.747 1.840 0.404 0.301 0.625 0.312 CB 1.111 11 residues pruned to eliminate duplicates Z: 6 6.280 1.714 0.133 0.494 1.000 0.600 O 1.456 6 residues pruned to eliminate duplicates Z: 9 8.232 2.053 0.326 0.429 0.750 0.375 CB 1.534 13 residues pruned to eliminate duplicates Z: 7 7.521 1.723 0.575 0.556 0.833 0.500 CB 1.285 Z: 20 15.317 2.019 0.257 0.463 1.000 0.579 CB 1.438 27 residues pruned to eliminate duplicates Z: 21 14.243 2.002 0.467 0.551 0.800 0.700 CB 1.290 21 residues pruned to eliminate duplicates Z: 13 10.860 1.911 0.460 0.471 1.000 0.667 CB 1.157 8 residues pruned to eliminate duplicates Z: 7 8.321 1.415 1.345 0.469 1.000 0.667 O 1.057 7 residues pruned to eliminate duplicates Z: 10 11.225 1.959 0.483 0.678 0.889 0.667 CB 1.230 9 residues pruned to eliminate duplicates Z: 6 4.701 1.647 0.127 0.486 1.000 0.800 CA 1.148 6 residues pruned to eliminate duplicates Z: 14 9.890 1.875 0.209 0.638 1.000 0.538 CB 1.063 14 residues pruned to eliminate duplicates Z: 10 7.551 1.916 0.309 0.784 0.889 0.778 CB 0.880 10 residues pruned to eliminate duplicates Z: 8 6.528 1.723 0.481 0.658 0.714 0.571 N 1.168 Z: 9 9.306 1.727 0.384 0.830 1.000 1.000 CB 1.035 8 residues pruned to eliminate duplicates Z: 7 11.962 1.954 0.369 0.848 1.000 0.833 N 1.354 7 residues pruned to eliminate duplicates Z: 8 6.810 1.694 0.316 0.826 0.857 0.714 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 8.962 1.900 0.337 0.795 0.800 0.600 CB 1.523 6 residues pruned to eliminate duplicates Z: 7 6.234 1.684 0.233 0.654 0.833 0.500 N 1.275 7 residues pruned to eliminate duplicates Z: 7 11.555 1.928 0.467 0.825 1.000 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 10 8.893 1.818 0.476 0.624 0.778 0.444 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 6.624 1.820 0.655 0.638 0.857 0.429 CB 0.852 8 residues pruned to eliminate duplicates Z: 10 6.147 1.801 0.289 0.487 0.778 0.333 CB 1.149 8 residues pruned to eliminate duplicates Z: 10 8.022 1.828 0.600 0.624 1.000 0.444 CB 0.813 10 residues pruned to eliminate duplicates Z: 10 8.758 1.829 0.443 0.437 0.889 0.222 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 7.003 1.801 0.437 0.424 0.778 0.111 CB 1.256 10 residues pruned to eliminate duplicates Z: 10 6.459 1.864 0.362 0.453 0.889 0.333 CB 1.001 10 residues pruned to eliminate duplicates Z: 17 5.858 1.799 0.203 0.325 0.812 0.250 CB 1.010 17 residues pruned to eliminate duplicates Z: 19 17.695 2.152 0.531 0.509 0.833 0.333 CB 1.505 19 residues pruned to eliminate duplicates Z: 10 20.226 2.213 0.613 0.655 1.000 0.889 CB 1.635 10 residues pruned to eliminate duplicates Z: 16 13.655 2.154 0.548 0.399 0.800 0.533 CB 1.469 16 residues pruned to eliminate duplicates Z: 13 13.641 2.136 0.645 0.333 0.833 0.167 N 1.615 13 residues pruned to eliminate duplicates Z: 13 14.037 2.173 0.764 0.378 0.833 0.667 CB 1.445 13 residues pruned to eliminate duplicates Z: 10 11.610 2.459 0.269 0.397 0.778 0.556 CB 1.778 10 residues pruned to eliminate duplicates Z: 9 16.914 2.331 0.506 0.596 1.000 0.625 N 1.555 9 residues pruned to eliminate duplicates Z: 19 19.741 2.127 0.507 0.723 0.944 0.722 CB 1.256 19 residues pruned to eliminate duplicates Z: 21 18.057 2.070 0.434 0.698 0.950 0.750 CB 1.195 21 residues pruned to eliminate duplicates Z: 23 20.061 2.083 0.628 0.593 0.909 0.636 CB 1.269 23 residues pruned to eliminate duplicates Z: 20 21.256 2.116 0.556 0.685 0.895 0.579 CB 1.397 20 residues pruned to eliminate duplicates Z: 24 18.263 2.112 0.408 0.559 0.870 0.478 CB 1.391 26 residues pruned to eliminate duplicates Z: 25 24.613 2.034 0.627 0.732 0.958 0.625 CB 1.286 25 residues pruned to eliminate duplicates Z: 9 11.713 1.952 0.606 0.713 1.000 0.875 CB 1.089 9 residues pruned to eliminate duplicates Z: 11 18.483 2.110 0.860 0.671 1.000 0.800 CB 1.272 11 residues pruned to eliminate duplicates Z: 10 17.408 2.092 0.885 0.718 1.000 0.778 CB 1.208 10 residues pruned to eliminate duplicates Z: 10 17.592 2.120 0.585 0.602 1.000 0.667 CB 1.584 10 residues pruned to eliminate duplicates Z: 14 19.114 1.925 0.824 0.846 1.000 0.692 CB 1.121 14 residues pruned to eliminate duplicates Z: 21 22.511 2.122 0.648 0.656 0.850 0.550 CB 1.464 21 residues pruned to eliminate duplicates Z: 23 13.915 1.901 0.606 0.493 0.818 0.455 CB 1.196 23 residues pruned to eliminate duplicates Z: 13 18.306 1.958 0.918 0.788 0.917 0.500 CB 1.192 13 residues pruned to eliminate duplicates Z: 12 8.227 1.962 0.562 0.406 0.727 0.273 CB 1.228 12 residues pruned to eliminate duplicates Z: 6 5.034 1.710 0.359 0.621 1.000 0.200 CB 0.864 Z: 9 9.674 1.952 0.130 0.623 0.875 0.250 N 1.579 9 residues pruned to eliminate duplicates Z: 12 14.184 2.172 0.179 0.776 0.909 0.182 CB 1.440 12 residues pruned to eliminate duplicates Z: 11 4.753 1.839 0.020 0.323 0.800 0.300 CB 1.217 11 residues pruned to eliminate duplicates Z: 11 7.637 1.893 0.510 0.578 0.700 0.300 CB 1.119 11 residues pruned to eliminate duplicates Z: 13 22.566 2.237 0.558 0.710 1.000 0.583 CB 1.545 16 residues pruned to eliminate duplicates Z: 20 23.035 2.167 0.538 0.781 0.895 0.474 CB 1.383 19 residues pruned to eliminate duplicates Z: 17 25.789 2.208 0.595 0.847 0.812 0.688 CB 1.673 17 residues pruned to eliminate duplicates Z: 11 28.684 2.449 0.565 0.776 1.000 0.700 CB 1.854 11 residues pruned to eliminate duplicates Z: 12 20.552 2.212 0.605 0.732 0.909 0.727 CB 1.558 12 residues pruned to eliminate duplicates Z: 14 16.308 2.229 0.505 0.656 0.846 0.615 CB 1.378 14 residues pruned to eliminate duplicates Z: 14 22.846 2.365 0.482 0.679 0.923 0.538 CB 1.662 14 residues pruned to eliminate duplicates Z: 15 25.083 2.303 0.351 0.852 0.929 0.786 CB 1.716 15 residues pruned to eliminate duplicates Z: 19 19.559 2.094 0.537 0.782 0.833 0.667 CB 1.341 19 residues pruned to eliminate duplicates Z: 17 25.373 2.215 0.634 0.771 0.938 0.562 N 1.471 17 residues pruned to eliminate duplicates Z: 22 26.637 2.113 0.724 0.794 0.952 0.667 CB 1.295 27 residues pruned to eliminate duplicates Z: 20 26.009 2.207 0.559 0.839 0.947 0.684 CB 1.367 20 residues pruned to eliminate duplicates Z: 17 16.704 2.027 0.629 0.569 1.000 0.438 CB 1.183 17 residues pruned to eliminate duplicates Z: 16 20.648 2.141 0.732 0.675 0.867 0.267 CB 1.411 16 residues pruned to eliminate duplicates Z: 6 6.340 1.580 0.260 0.617 1.000 0.800 O 1.274 Z: 6 6.573 1.574 0.271 0.673 1.000 0.600 CB 1.253 5 residues pruned to eliminate duplicates Z: 7 7.367 1.503 0.342 0.738 1.000 0.500 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 3.810 1.399 0.193 0.700 1.000 0.500 CB 0.777 7 residues pruned to eliminate duplicates Z: 10 7.776 2.026 0.387 0.579 0.778 0.444 N 1.099 19 residues pruned to eliminate duplicates Z: 12 6.935 1.782 0.522 0.543 0.727 0.273 N 1.016 12 residues pruned to eliminate duplicates Z: 7 6.512 2.065 0.341 0.702 0.833 0.667 CB 0.959 7 residues pruned to eliminate duplicates Z: 11 9.263 1.947 0.654 0.784 0.900 0.800 CB 0.787 11 residues pruned to eliminate duplicates Z: 8 8.888 2.072 0.815 0.739 0.857 0.571 CB 0.841 8 residues pruned to eliminate duplicates Z: 9 6.136 1.902 0.551 0.270 0.750 0.250 CB 1.274 9 residues pruned to eliminate duplicates Z: 20 13.120 2.111 0.527 0.398 0.947 0.579 CB 1.098 20 residues pruned to eliminate duplicates Z: 23 15.218 2.160 0.621 0.435 0.909 0.409 CB 1.091 23 residues pruned to eliminate duplicates Z: 20 14.653 2.201 0.607 0.370 1.000 0.474 CB 1.093 20 residues pruned to eliminate duplicates Z: 21 15.733 2.158 0.703 0.410 0.900 0.500 CB 1.169 21 residues pruned to eliminate duplicates Z: 12 11.111 2.266 0.298 0.420 0.909 0.818 CB 1.363 12 residues pruned to eliminate duplicates Z: 25 14.689 2.130 0.451 0.477 0.917 0.750 CB 1.084 25 residues pruned to eliminate duplicates Z: 16 8.354 2.081 0.266 0.373 0.733 0.667 CB 1.279 16 residues pruned to eliminate duplicates Z: 24 13.537 2.174 0.493 0.443 0.913 0.391 CB 1.011 24 residues pruned to eliminate duplicates Z: 23 14.804 2.184 0.386 0.485 0.864 0.545 CB 1.226 23 residues pruned to eliminate duplicates Z: 14 12.793 2.273 0.456 0.315 0.923 0.308 CB 1.424 14 residues pruned to eliminate duplicates Z: 9 9.120 2.335 0.302 0.229 1.000 0.250 CB 1.455 9 residues pruned to eliminate duplicates Z: 11 8.720 1.982 0.539 0.432 0.800 0.300 CB 1.213 10 residues pruned to eliminate duplicates Z: 10 11.507 2.054 0.486 0.515 0.889 0.444 CB 1.393 Z: 6 10.312 1.661 0.942 0.682 1.000 0.600 N 1.210 6 residues pruned to eliminate duplicates Z: 16 7.215 2.038 0.232 0.311 0.867 0.467 CB 1.055 44 residues pruned to eliminate duplicates Z: 7 12.099 2.090 0.528 0.606 1.000 0.500 CA 1.398 7 residues pruned to eliminate duplicates Z: 6 11.264 2.310 0.212 0.502 1.000 0.200 CB 1.795 6 residues pruned to eliminate duplicates Z: 8 6.624 1.954 0.363 0.444 0.714 0.286 CA 1.394 8 residues pruned to eliminate duplicates Z: 7 4.644 2.081 0.065 0.541 0.667 0.333 CB 1.233 6 residues pruned to eliminate duplicates Z: 19 14.804 1.831 0.336 0.702 0.944 0.389 CB 1.256 34 residues pruned to eliminate duplicates Z: 12 9.330 1.900 0.533 0.737 0.818 0.455 CB 0.954 12 residues pruned to eliminate duplicates Z: 11 8.973 2.088 0.521 0.438 0.900 0.400 CB 1.058 11 residues pruned to eliminate duplicates Z: 14 11.416 1.940 0.644 0.479 0.846 0.308 CB 1.199 14 residues pruned to eliminate duplicates Z: 7 5.269 1.995 0.206 0.360 0.833 0.167 CB 1.247 7 residues pruned to eliminate duplicates Z: 13 8.145 1.793 0.394 0.505 0.833 0.333 CB 1.124 13 residues pruned to eliminate duplicates Z: 16 8.346 1.991 0.429 0.495 0.667 0.333 CB 1.141 16 residues pruned to eliminate duplicates Z: 16 10.429 1.973 0.404 0.451 0.867 0.400 CB 1.179 16 residues pruned to eliminate duplicates Z: 16 10.585 1.955 0.601 0.533 0.733 0.400 CB 1.153 16 residues pruned to eliminate duplicates Z: 14 7.549 1.926 0.296 0.482 0.692 0.308 N 1.234 14 residues pruned to eliminate duplicates Z: 19 12.026 1.897 0.345 0.552 0.778 0.611 CB 1.358 19 residues pruned to eliminate duplicates Z: 18 8.873 1.846 0.172 0.597 0.765 0.588 CB 1.186 18 residues pruned to eliminate duplicates Z: 21 13.495 1.912 0.437 0.509 0.850 0.350 N 1.281 20 residues pruned to eliminate duplicates Z: 8 15.706 1.999 0.400 0.757 1.000 0.429 CB 1.687 8 residues pruned to eliminate duplicates Z: 22 13.839 1.884 0.562 0.471 0.857 0.429 CB 1.233 22 residues pruned to eliminate duplicates Z: 12 9.662 1.901 0.305 0.618 0.818 0.455 N 1.285 12 residues pruned to eliminate duplicates 6 1.876 1.478 0.261 0.372 0.600 0.200 O 0.861 ? Z: 6 3.452 1.724 0.136 0.371 0.800 0.400 N 1.132 7 residues pruned to eliminate duplicates 251 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 25 E: 6 F: 7 G: 10 H: 7 I: 8 J: 8 K: 6 L: 20 M: 7 N: 14 O: 9 P: 33 Q: 20 R: 7 S: 10 T: 23 U: 10 CC for partial structure against native data = 15.09 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.563, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.700, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.698, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.697, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.690, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.687, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.684, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3383 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 645 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 11.195 2.195 0.566 0.247 0.933 0.400 CB 1.207 B: 24 28.194 2.179 0.497 0.772 0.957 0.739 CB 1.481 C: 21 21.981 2.092 0.337 0.807 0.900 0.700 CB 1.494 D: 8 19.085 2.168 0.576 0.775 1.000 0.571 CB 1.655 E: 11 5.005 2.103 -0.101 0.367 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates F: 10 8.298 2.091 0.396 0.375 0.778 0.333 O 1.392 G: 12 14.859 2.168 0.009 0.865 1.000 0.909 O 1.501 12 residues pruned to eliminate duplicates H: 16 21.066 2.193 0.245 0.812 1.000 0.667 CB 1.518 16 residues pruned to eliminate duplicates I: 24 27.639 2.113 0.425 0.855 1.000 0.957 CB 1.412 24 residues pruned to eliminate duplicates J: 13 21.759 2.039 0.788 0.874 1.000 0.667 CB 1.255 13 residues pruned to eliminate duplicates K: 11 7.304 1.830 0.237 0.709 0.900 0.500 CB 0.937 L: 21 24.080 2.159 0.670 0.817 0.900 0.600 CB 1.260 22 residues pruned to eliminate duplicates M: 19 20.733 2.196 0.075 0.877 1.000 1.000 CB 1.503 19 residues pruned to eliminate duplicates N: 16 16.934 2.067 0.510 0.710 0.933 0.600 CB 1.241 16 residues pruned to eliminate duplicates O: 9 7.051 1.809 0.386 0.712 1.000 0.750 CB 0.820 P: 13 12.276 2.125 0.421 0.372 0.917 0.417 CB 1.467 15 residues pruned to eliminate duplicates Q: 8 7.607 1.894 0.247 0.591 0.857 0.857 CB 1.301 R: 16 20.936 2.180 0.752 0.769 0.800 0.667 CB 1.394 16 residues pruned to eliminate duplicates S: 6 3.743 2.015 0.310 0.382 0.600 0.400 O 1.198 8 residues pruned to eliminate duplicates T: 12 11.081 2.140 0.476 0.422 0.909 0.545 CB 1.262 12 residues pruned to eliminate duplicates U: 17 22.045 1.994 0.562 0.837 0.938 0.875 CB 1.412 17 residues pruned to eliminate duplicates V: 24 28.744 2.139 0.538 0.770 1.000 0.826 CB 1.434 24 residues pruned to eliminate duplicates W: 6 2.585 1.978 0.084 0.461 0.600 0.600 CB 0.934 X: 7 9.460 1.697 0.609 0.791 1.000 0.667 CB 1.096 Y: 7 16.306 2.239 0.697 0.562 1.000 0.667 CB 1.650 Z: 13 6.101 1.995 0.405 0.422 0.750 0.333 CB 0.909 Z: 6 3.419 2.033 0.922 0.380 0.400 0.200 CB 1.112 Z: 10 5.614 2.101 0.202 0.544 0.778 0.444 CB 0.913 10 residues pruned to eliminate duplicates Z: 7 4.540 1.765 0.149 0.464 1.000 0.667 CB 0.948 7 residues pruned to eliminate duplicates Z: 13 12.753 1.782 0.472 0.869 1.000 0.750 CB 1.025 9 residues pruned to eliminate duplicates Z: 9 11.854 1.640 0.835 0.607 1.000 0.625 N 1.258 9 residues pruned to eliminate duplicates Z: 8 6.650 1.987 0.403 0.559 0.714 0.571 CB 1.191 Z: 7 4.542 2.011 0.119 0.247 0.833 0.333 N 1.324 Z: 8 8.760 1.728 0.193 0.717 1.000 0.714 N 1.320 Z: 19 18.568 2.123 0.368 0.772 0.889 0.667 CB 1.333 19 residues pruned to eliminate duplicates Z: 15 21.591 2.150 0.457 0.847 0.929 0.714 CB 1.473 14 residues pruned to eliminate duplicates Z: 9 7.436 1.619 0.289 0.715 0.875 0.375 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 17.837 2.215 0.527 0.752 1.000 0.857 CB 1.593 8 residues pruned to eliminate duplicates Z: 6 5.627 1.813 0.046 0.601 1.000 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 6 4.216 1.653 0.497 0.442 0.800 0.800 CB 1.011 Z: 12 10.104 2.078 0.529 0.659 0.727 0.545 CB 1.138 Z: 6 5.705 1.611 0.475 0.788 1.000 0.800 CB 0.834 6 residues pruned to eliminate duplicates Z: 10 16.339 1.944 0.819 0.788 1.000 0.556 CB 1.195 Z: 7 3.842 1.670 0.375 0.429 0.833 0.500 CB 0.882 Z: 9 7.958 1.976 0.545 0.780 1.000 0.500 CB 0.720 Z: 9 5.944 1.629 0.613 0.448 1.000 0.625 CB 0.844 Z: 6 5.668 2.021 0.179 0.574 0.800 0.400 CB 1.238 6 residues pruned to eliminate duplicates Z: 8 18.328 2.099 0.595 0.751 1.000 0.857 N 1.653 8 residues pruned to eliminate duplicates Z: 7 5.828 1.616 0.111 0.703 0.833 0.500 CA 1.323 7 residues pruned to eliminate duplicates Z: 7 2.533 1.724 0.028 0.369 0.667 0.333 CB 1.007 5 residues pruned to eliminate duplicates Z: 10 4.517 1.708 0.177 0.406 0.889 0.444 CB 0.930 Z: 13 14.351 2.196 0.397 0.734 0.917 0.583 CB 1.194 13 residues pruned to eliminate duplicates Z: 7 5.257 1.884 0.419 0.506 0.667 0.500 CB 1.197 7 residues pruned to eliminate duplicates Z: 12 14.700 2.155 0.209 0.780 1.000 0.636 CB 1.329 12 residues pruned to eliminate duplicates Z: 7 7.021 1.972 0.520 0.847 0.833 0.833 CB 0.852 Z: 7 6.185 2.061 0.478 0.509 0.833 0.500 CB 0.986 6 residues pruned to eliminate duplicates Z: 8 6.137 2.039 0.287 0.440 0.857 0.571 CB 1.097 Z: 25 16.187 2.209 0.308 0.472 0.917 0.500 CB 1.282 9 residues pruned to eliminate duplicates Z: 6 5.939 1.825 0.382 0.459 0.800 0.400 CB 1.372 6 residues pruned to eliminate duplicates Z: 10 3.407 1.626 0.372 0.264 0.778 0.556 CB 0.856 Z: 8 2.576 1.437 0.156 0.338 0.857 0.571 C 0.815 Z: 20 21.369 2.025 0.471 0.746 0.947 0.684 CB 1.395 12 residues pruned to eliminate duplicates Z: 7 3.981 1.930 -0.084 0.541 0.833 0.333 CB 1.061 Z: 12 10.903 2.043 0.221 0.369 1.000 0.455 CB 1.516 7 residues pruned to eliminate duplicates Z: 6 5.521 1.934 0.700 0.872 1.000 0.800 CB 0.547 Z: 17 17.297 2.037 0.451 0.849 0.938 0.688 CB 1.157 17 residues pruned to eliminate duplicates Z: 6 5.816 2.004 0.242 0.611 0.800 0.400 CB 1.175 Z: 17 21.487 2.029 0.680 0.876 0.938 0.750 CB 1.222 17 residues pruned to eliminate duplicates Z: 10 9.267 1.740 0.280 0.481 0.889 0.444 CB 1.591 8 residues pruned to eliminate duplicates Z: 23 28.773 2.188 0.558 0.753 1.000 0.818 CB 1.436 23 residues pruned to eliminate duplicates Z: 10 5.471 2.028 0.149 0.467 0.778 0.667 CB 1.040 Z: 8 13.497 1.733 0.578 0.751 1.000 0.857 N 1.491 10 residues pruned to eliminate duplicates Z: 12 17.749 2.129 0.817 0.843 0.909 0.545 CB 1.133 12 residues pruned to eliminate duplicates Z: 6 4.081 2.002 -0.337 0.419 1.000 0.400 CB 1.496 Z: 8 17.586 2.184 0.523 0.699 1.000 0.714 N 1.666 8 residues pruned to eliminate duplicates Z: 15 19.605 2.186 0.754 0.851 0.857 0.357 CB 1.179 15 residues pruned to eliminate duplicates Z: 9 9.719 1.832 0.609 0.509 0.875 0.625 CB 1.320 9 residues pruned to eliminate duplicates Z: 6 8.247 1.703 0.197 0.806 1.000 0.800 CB 1.384 Z: 20 29.197 2.141 0.667 0.836 1.000 0.842 CB 1.405 20 residues pruned to eliminate duplicates Z: 6 9.296 1.737 0.457 0.737 1.000 1.000 N 1.328 6 residues pruned to eliminate duplicates Z: 8 4.547 1.950 -0.044 0.732 0.857 0.571 CB 0.873 8 residues pruned to eliminate duplicates Z: 6 2.080 1.517 0.181 0.462 0.800 0.600 CB 0.675 Z: 23 28.360 2.185 0.736 0.771 0.955 0.545 CB 1.315 24 residues pruned to eliminate duplicates Z: 14 7.493 1.925 0.446 0.814 0.923 0.769 CB 0.616 11 residues pruned to eliminate duplicates Z: 11 9.868 1.911 0.525 0.756 0.800 0.700 CB 1.065 11 residues pruned to eliminate duplicates Z: 9 5.264 1.954 -0.138 0.670 0.875 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 9 7.214 1.740 0.019 0.870 1.000 0.750 CB 1.050 9 residues pruned to eliminate duplicates Z: 8 3.966 1.381 0.084 0.784 0.857 0.571 C 0.910 Z: 7 6.887 1.864 0.060 0.736 1.000 0.667 CB 1.151 7 residues pruned to eliminate duplicates Z: 9 2.676 1.722 0.149 0.382 0.750 0.375 CB 0.723 Z: 9 14.970 2.026 0.462 0.761 1.000 0.500 N 1.417 8 residues pruned to eliminate duplicates Z: 18 14.591 2.203 0.726 0.640 0.941 0.824 CB 0.867 18 residues pruned to eliminate duplicates 6 1.731 1.442 0.033 0.709 0.800 0.800 CB 0.537 ? Z: 16 5.761 1.677 0.481 0.245 0.667 0.333 CB 1.207 Z: 7 4.470 1.661 0.581 0.445 0.667 0.333 CB 1.103 8 1.570 1.824 0.311 0.820 0.857 0.714 CB 0.219 ? Z: 7 5.033 1.527 0.874 0.496 1.000 0.500 CB 0.721 Z: 8 16.623 2.111 0.417 0.758 1.000 0.857 CB 1.671 8 residues pruned to eliminate duplicates Z: 6 9.563 2.147 0.128 0.479 1.000 0.400 N 1.804 6 residues pruned to eliminate duplicates Z: 7 12.862 2.262 0.482 0.502 1.000 0.667 CB 1.563 7 residues pruned to eliminate duplicates Z: 6 8.142 1.849 0.084 0.843 1.000 1.000 CB 1.353 6 residues pruned to eliminate duplicates Z: 8 3.144 1.899 0.173 0.322 0.714 0.429 CB 0.909 Z: 7 7.358 2.028 0.445 0.469 0.833 0.500 CB 1.270 8 residues pruned to eliminate duplicates Z: 10 4.062 1.678 0.498 0.426 0.444 0.333 N 1.308 Z: 13 9.625 1.930 0.798 0.808 0.833 0.583 CB 0.735 6 residues pruned to eliminate duplicates Z: 13 24.576 2.272 0.643 0.869 0.917 0.667 CB 1.515 13 residues pruned to eliminate duplicates Z: 7 6.286 1.775 -0.112 0.764 1.000 0.833 O 1.288 Z: 17 4.886 1.784 0.598 0.329 0.750 0.375 CB 0.689 14 residues pruned to eliminate duplicates Z: 6 4.832 1.620 0.683 0.458 0.600 0.400 CB 1.379 Z: 7 2.897 1.632 0.853 0.279 0.667 0.333 CB 0.753 Z: 6 2.891 1.970 -0.249 0.478 1.000 0.600 CB 0.893 Z: 13 16.084 2.102 0.490 0.810 0.917 0.833 CB 1.235 13 residues pruned to eliminate duplicates Z: 14 12.709 1.881 0.632 0.718 0.769 0.538 CB 1.225 14 residues pruned to eliminate duplicates Z: 10 4.804 1.647 0.245 0.388 0.778 0.444 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 9.859 1.954 0.749 0.669 0.700 0.300 N 1.115 11 residues pruned to eliminate duplicates Z: 7 4.569 1.891 0.204 0.752 0.833 0.167 CB 0.785 8 residues pruned to eliminate duplicates Z: 8 7.041 1.729 0.747 0.585 0.714 0.571 CB 1.136 5 residues pruned to eliminate duplicates Z: 7 8.038 1.683 0.465 0.781 1.000 0.833 CB 1.038 7 residues pruned to eliminate duplicates Z: 22 8.311 1.687 0.243 0.698 0.762 0.524 CB 0.947 Z: 15 17.073 2.071 0.561 0.661 0.929 0.643 CB 1.310 13 residues pruned to eliminate duplicates Z: 6 2.086 1.604 0.273 0.356 0.600 0.600 CB 0.890 Z: 6 12.810 1.963 0.532 0.744 1.000 0.800 CB 1.531 6 residues pruned to eliminate duplicates Z: 7 5.757 1.651 0.043 0.760 0.833 0.667 CB 1.301 Z: 7 3.293 1.531 0.378 0.340 0.833 0.667 N 0.911 Z: 29 15.284 2.100 0.466 0.451 0.893 0.464 CB 1.105 43 residues pruned to eliminate duplicates Z: 9 3.837 1.505 -0.017 0.505 0.875 0.500 CB 1.043 Z: 7 4.300 1.673 0.158 0.627 0.833 0.667 CB 0.965 6 residues pruned to eliminate duplicates Z: 8 11.331 2.284 0.451 0.620 0.857 0.857 CB 1.346 15 residues pruned to eliminate duplicates Z: 20 11.942 1.749 0.121 0.811 0.895 0.737 CB 1.191 21 residues pruned to eliminate duplicates Z: 9 6.935 1.714 0.773 0.629 0.875 0.875 CB 0.817 7 residues pruned to eliminate duplicates Z: 10 12.764 1.946 0.375 0.695 1.000 0.667 CB 1.330 23 residues pruned to eliminate duplicates Z: 6 4.408 1.381 0.475 0.715 0.800 0.400 CB 0.996 Z: 7 4.537 1.750 0.304 0.595 0.833 0.500 CB 0.890 Z: 10 5.402 1.614 0.234 0.376 0.778 0.667 CB 1.327 10 residues pruned to eliminate duplicates Z: 6 7.198 2.000 -0.164 0.850 1.000 0.800 CB 1.426 8 residues pruned to eliminate duplicates Z: 8 2.607 1.592 0.429 0.423 0.714 0.286 CB 0.657 8 residues pruned to eliminate duplicates Z: 13 13.129 2.043 0.725 0.711 0.917 0.750 CB 0.969 13 residues pruned to eliminate duplicates Z: 14 20.815 1.973 0.774 0.811 1.000 0.769 CB 1.259 14 residues pruned to eliminate duplicates Z: 7 2.400 1.727 0.144 0.252 0.667 0.500 CB 0.990 Z: 15 10.187 2.219 0.319 0.341 1.000 0.500 CB 1.107 15 residues pruned to eliminate duplicates Z: 13 13.249 2.046 0.473 0.828 0.750 0.667 CB 1.273 13 residues pruned to eliminate duplicates Z: 18 8.879 1.727 0.872 0.453 0.765 0.412 CB 0.914 17 residues pruned to eliminate duplicates Z: 9 10.507 1.851 0.546 0.662 0.875 0.625 CB 1.277 9 residues pruned to eliminate duplicates Z: 14 22.968 2.286 0.318 0.866 0.923 0.846 CB 1.676 14 residues pruned to eliminate duplicates Z: 8 2.597 1.463 -0.163 0.467 1.000 0.571 CB 0.830 8 residues pruned to eliminate duplicates Z: 11 9.652 1.956 0.524 0.479 0.900 0.300 CB 1.163 11 residues pruned to eliminate duplicates Z: 10 14.512 1.973 0.725 0.767 0.889 0.667 CB 1.262 10 residues pruned to eliminate duplicates Z: 6 3.910 1.911 0.285 0.528 0.800 0.800 CB 0.866 3 residues pruned to eliminate duplicates Z: 10 6.177 1.581 0.341 0.551 0.889 0.667 CB 1.039 10 residues pruned to eliminate duplicates Z: 6 8.274 1.486 1.010 0.522 1.000 0.600 N 1.212 Z: 7 2.006 1.370 0.698 0.357 0.500 0.500 O 0.822 Z: 7 4.890 1.704 0.438 0.418 1.000 0.667 CB 0.887 Z: 8 3.975 1.553 0.408 0.273 0.714 0.286 C 1.244 8 residues pruned to eliminate duplicates Z: 7 9.202 1.610 0.630 0.769 0.833 0.667 CB 1.353 8 residues pruned to eliminate duplicates Z: 6 3.683 1.682 0.029 0.745 1.000 1.000 CB 0.764 Z: 8 7.213 2.065 -0.057 0.794 1.000 1.000 CB 1.081 9 residues pruned to eliminate duplicates Z: 9 8.385 1.701 0.669 0.798 0.750 0.750 CB 1.073 9 residues pruned to eliminate duplicates Z: 6 2.853 1.644 0.534 0.286 0.600 0.600 N 1.072 Z: 6 3.098 1.384 0.347 0.482 0.800 0.800 N 0.946 Z: 22 15.382 2.166 0.316 0.597 0.905 0.667 CB 1.187 22 residues pruned to eliminate duplicates 6 1.701 1.407 0.375 0.440 0.400 0.400 N 1.047 ? Z: 14 7.652 1.861 0.303 0.564 0.769 0.385 CB 1.069 14 residues pruned to eliminate duplicates Z: 6 2.920 1.312 0.570 0.393 0.800 0.600 CB 0.887 Z: 18 11.397 1.758 0.393 0.538 0.824 0.529 N 1.321 18 residues pruned to eliminate duplicates Z: 16 13.515 1.798 0.239 0.815 1.000 0.467 CB 1.191 21 residues pruned to eliminate duplicates 6 1.846 1.227 0.205 0.251 0.800 0.400 CB 0.929 ? Z: 21 11.089 1.788 0.207 0.751 0.850 0.600 CB 1.081 21 residues pruned to eliminate duplicates Z: 7 8.499 1.701 0.807 0.469 0.833 0.333 N 1.398 Z: 7 2.939 1.698 0.123 0.315 0.667 0.500 O 1.159 Z: 8 4.926 1.609 0.830 0.799 0.857 0.571 CB 0.568 Z: 22 9.821 2.064 0.291 0.326 0.857 0.381 CB 1.136 22 residues pruned to eliminate duplicates Z: 9 7.766 1.783 0.384 0.750 0.750 0.625 CB 1.187 9 residues pruned to eliminate duplicates Z: 13 24.516 2.095 0.724 0.879 1.000 0.667 CB 1.421 13 residues pruned to eliminate duplicates Z: 12 19.218 2.131 0.549 0.886 0.909 0.636 CB 1.393 12 residues pruned to eliminate duplicates Z: 15 6.297 1.818 0.150 0.680 0.714 0.429 CB 0.955 15 residues pruned to eliminate duplicates Z: 10 7.360 1.644 0.245 0.819 1.000 0.778 CB 0.909 21 residues pruned to eliminate duplicates Z: 11 3.345 1.708 0.396 0.327 0.500 0.200 CB 1.073 7 residues pruned to eliminate duplicates Z: 9 7.907 1.849 0.757 0.718 0.875 0.625 CB 0.808 9 residues pruned to eliminate duplicates Z: 6 8.660 1.815 0.396 0.831 1.000 1.000 CB 1.148 Z: 9 6.103 2.053 0.336 0.319 0.750 0.500 CB 1.281 7 residues pruned to eliminate duplicates Z: 6 2.484 1.725 0.438 0.467 0.600 0.400 CB 0.772 Z: 6 3.180 1.855 0.267 0.475 0.600 0.600 CB 1.034 8 residues pruned to eliminate duplicates Z: 6 6.813 1.722 0.148 0.649 1.000 0.600 CB 1.342 Z: 10 12.856 2.061 0.322 0.877 1.000 0.889 CB 1.142 11 residues pruned to eliminate duplicates Z: 19 12.436 2.015 0.593 0.518 0.722 0.500 CB 1.242 19 residues pruned to eliminate duplicates Z: 7 2.998 1.746 0.361 0.231 0.667 0.167 CB 1.057 Z: 16 12.869 2.170 0.194 0.785 1.000 0.867 CB 0.998 16 residues pruned to eliminate duplicates Z: 10 4.075 1.669 0.355 0.523 0.889 0.667 CB 0.661 10 residues pruned to eliminate duplicates Z: 8 6.758 1.887 0.580 0.558 0.714 0.714 CB 1.133 7 1.730 1.662 -0.325 0.381 0.833 0.500 CB 0.857 ? Z: 8 10.321 1.839 0.377 0.841 1.000 0.857 CB 1.149 11 residues pruned to eliminate duplicates Z: 12 7.606 1.775 0.472 0.727 0.727 0.455 CB 0.983 12 residues pruned to eliminate duplicates Z: 10 3.766 1.912 -0.138 0.440 0.667 0.556 CB 1.216 Z: 7 2.061 1.495 -0.108 0.327 0.667 0.333 CB 1.144 Z: 7 2.982 1.670 0.516 0.477 0.667 0.667 CB 0.738 7 residues pruned to eliminate duplicates Z: 8 5.215 1.901 -0.073 0.539 0.857 0.714 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 6.612 1.949 0.851 0.830 1.000 0.833 CB 0.562 9 residues pruned to eliminate duplicates Z: 13 15.948 2.229 0.773 0.394 0.917 0.583 CB 1.422 15 residues pruned to eliminate duplicates Z: 7 2.962 1.554 0.361 0.365 0.833 0.500 CB 0.794 Z: 6 3.065 1.148 0.205 0.555 1.000 0.400 O 0.939 Z: 8 6.210 1.657 0.620 0.234 1.000 0.571 CB 1.191 6 1.464 1.334 0.195 0.189 0.800 0.400 N 0.745 ? Z: 8 4.711 1.761 0.411 0.645 0.714 0.571 CB 0.877 8 residues pruned to eliminate duplicates Z: 6 2.534 1.182 0.220 0.720 0.800 0.600 CB 0.805 Z: 6 2.784 1.234 0.223 0.733 0.800 0.600 N 0.836 Z: 6 4.685 1.201 0.498 0.760 1.000 0.600 N 0.924 Z: 13 5.431 1.581 0.669 0.264 0.750 0.250 CB 1.036 Z: 6 8.078 1.973 0.443 0.411 0.800 0.600 CA 1.741 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.943 1.824 0.506 0.404 0.833 0.833 CB 0.976 7 residues pruned to eliminate duplicates Z: 7 3.534 1.435 0.265 0.353 1.000 0.833 CB 0.932 6 residues pruned to eliminate duplicates Z: 6 4.934 1.751 0.459 0.314 0.800 0.800 CA 1.326 8 residues pruned to eliminate duplicates Z: 6 5.533 1.641 0.929 0.355 0.800 0.600 O 1.143 5 residues pruned to eliminate duplicates Z: 6 4.758 1.693 0.282 0.372 0.800 0.800 O 1.404 6 residues pruned to eliminate duplicates Z: 8 5.454 1.734 0.418 0.436 0.857 0.571 CB 1.046 6 residues pruned to eliminate duplicates Z: 7 7.837 1.701 0.307 0.779 1.000 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 9 9.127 1.650 0.661 0.653 0.875 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 9 7.618 1.473 0.713 0.627 0.875 0.500 CB 1.083 9 residues pruned to eliminate duplicates Z: 8 6.116 1.668 0.625 0.706 0.857 0.286 CB 0.825 8 residues pruned to eliminate duplicates Z: 10 5.828 1.591 0.403 0.603 0.889 0.333 CB 0.888 10 residues pruned to eliminate duplicates Z: 9 10.835 2.294 0.427 0.906 1.000 0.875 CB 0.832 9 residues pruned to eliminate duplicates Z: 12 9.528 1.995 0.534 0.539 0.727 0.455 CB 1.242 10 residues pruned to eliminate duplicates Z: 12 7.251 1.943 0.601 0.809 0.818 0.727 CB 0.656 12 residues pruned to eliminate duplicates Z: 9 9.104 2.111 0.410 0.685 0.875 0.500 CB 1.043 9 residues pruned to eliminate duplicates Z: 10 11.111 2.207 0.320 0.891 0.889 0.778 CB 1.028 10 residues pruned to eliminate duplicates Z: 23 19.738 2.268 0.513 0.527 0.955 0.636 CB 1.250 23 residues pruned to eliminate duplicates Z: 11 7.369 2.267 0.249 0.732 0.800 0.800 CB 0.835 13 residues pruned to eliminate duplicates Z: 9 10.697 2.219 0.721 0.760 0.875 0.750 CB 0.898 10 residues pruned to eliminate duplicates Z: 12 11.145 2.031 0.393 0.731 1.000 0.636 CB 0.965 12 residues pruned to eliminate duplicates Z: 24 16.577 2.277 0.460 0.475 0.826 0.435 CB 1.291 24 residues pruned to eliminate duplicates Z: 17 10.794 2.195 0.286 0.371 0.875 0.562 CB 1.254 17 residues pruned to eliminate duplicates Z: 27 11.504 2.171 0.325 0.422 0.846 0.385 CB 1.006 23 residues pruned to eliminate duplicates Z: 6 3.982 1.617 0.753 0.252 0.800 0.800 CA 1.045 6 residues pruned to eliminate duplicates Z: 24 17.012 2.307 0.345 0.484 0.913 0.522 CB 1.273 27 residues pruned to eliminate duplicates Z: 6 4.357 1.765 0.075 0.283 1.000 0.600 CB 1.312 6 residues pruned to eliminate duplicates Z: 25 22.455 2.223 0.591 0.512 0.958 0.542 CB 1.336 23 residues pruned to eliminate duplicates Z: 7 8.867 1.995 0.258 0.820 0.833 0.500 N 1.312 Z: 6 8.709 2.148 0.267 0.716 0.800 0.600 CB 1.471 7 residues pruned to eliminate duplicates Z: 7 8.163 1.981 0.265 0.749 0.833 0.667 N 1.277 7 residues pruned to eliminate duplicates 6 1.480 1.479 0.186 0.201 0.800 0.400 CB 0.673 ? Z: 6 3.741 1.751 0.575 0.469 0.600 0.200 CB 1.044 6 residues pruned to eliminate duplicates Z: 10 6.267 1.747 0.205 0.423 0.889 0.333 CB 1.209 10 residues pruned to eliminate duplicates Z: 8 6.732 1.814 0.172 0.429 0.857 0.571 CB 1.502 8 residues pruned to eliminate duplicates Z: 12 8.339 2.239 0.114 0.460 0.727 0.545 CB 1.444 12 residues pruned to eliminate duplicates Z: 10 13.846 2.090 0.473 0.612 0.889 0.667 CB 1.518 9 residues pruned to eliminate duplicates Z: 10 14.456 2.020 0.769 0.681 0.778 0.667 N 1.468 9 residues pruned to eliminate duplicates Z: 8 20.752 2.161 1.012 0.677 1.000 0.571 N 1.532 9 residues pruned to eliminate duplicates Z: 9 18.135 2.114 0.744 0.669 1.000 0.875 N 1.488 9 residues pruned to eliminate duplicates Z: 8 18.629 2.215 0.646 0.557 1.000 0.571 CB 1.827 8 residues pruned to eliminate duplicates Z: 10 12.003 2.010 0.533 0.477 0.889 0.556 CB 1.496 10 residues pruned to eliminate duplicates Z: 9 18.117 2.082 0.696 0.702 1.000 0.625 N 1.510 8 residues pruned to eliminate duplicates Z: 10 10.728 1.648 0.440 0.697 0.889 0.556 CB 1.417 8 residues pruned to eliminate duplicates Z: 10 10.013 1.669 0.396 0.728 0.778 0.444 CB 1.501 10 residues pruned to eliminate duplicates Z: 11 7.187 1.715 0.233 0.557 0.800 0.500 CB 1.271 11 residues pruned to eliminate duplicates Z: 10 6.672 1.830 0.305 0.282 0.889 0.556 CB 1.340 9 residues pruned to eliminate duplicates Z: 9 11.639 1.688 0.629 0.748 0.875 0.625 CB 1.371 9 residues pruned to eliminate duplicates Z: 9 7.177 1.939 0.283 0.402 0.750 0.500 CB 1.508 9 residues pruned to eliminate duplicates Z: 7 7.153 2.004 0.270 0.571 0.833 0.833 CB 1.286 7 residues pruned to eliminate duplicates Z: 7 6.081 1.981 0.178 0.549 0.833 0.833 CB 1.217 7 residues pruned to eliminate duplicates Z: 7 5.251 1.795 -0.045 0.481 1.000 0.833 CB 1.274 7 residues pruned to eliminate duplicates Z: 6 5.476 2.044 -0.255 0.571 1.000 1.000 CB 1.503 6 residues pruned to eliminate duplicates Z: 10 6.808 1.827 0.174 0.499 0.889 0.222 CB 1.192 Z: 7 5.423 1.708 0.290 0.622 0.667 0.333 CB 1.343 12 residues pruned to eliminate duplicates Z: 9 5.713 1.722 0.123 0.571 0.750 0.375 N 1.301 9 residues pruned to eliminate duplicates Z: 7 4.569 1.797 0.400 0.425 0.833 0.333 N 0.962 7 residues pruned to eliminate duplicates Z: 11 6.936 1.770 0.318 0.483 0.900 0.300 N 1.063 11 residues pruned to eliminate duplicates Z: 10 12.053 1.873 0.476 0.615 0.889 0.444 N 1.466 11 residues pruned to eliminate duplicates Z: 15 10.639 1.747 -0.036 0.867 1.000 0.643 CB 1.236 15 residues pruned to eliminate duplicates Z: 15 11.375 1.840 0.398 0.683 0.929 0.500 CB 1.075 15 residues pruned to eliminate duplicates Z: 15 8.776 1.839 0.245 0.550 0.786 0.429 CB 1.241 15 residues pruned to eliminate duplicates Z: 10 4.329 1.755 0.055 0.556 0.889 0.444 CB 0.831 10 residues pruned to eliminate duplicates Z: 19 11.546 1.786 0.201 0.611 0.944 0.556 CB 1.210 17 residues pruned to eliminate duplicates Z: 21 9.197 1.820 -0.058 0.739 0.850 0.600 CB 1.139 21 residues pruned to eliminate duplicates Z: 15 13.147 1.855 0.578 0.730 0.929 0.643 CB 1.051 15 residues pruned to eliminate duplicates Z: 12 7.856 1.800 0.169 0.730 0.909 0.727 CB 1.006 12 residues pruned to eliminate duplicates Z: 13 11.568 1.733 0.581 0.699 0.917 0.750 CB 1.109 14 residues pruned to eliminate duplicates Z: 12 10.422 1.917 0.009 0.813 1.000 0.818 CB 1.238 11 residues pruned to eliminate duplicates Z: 14 8.186 1.750 0.282 0.748 0.846 0.538 CB 0.958 13 residues pruned to eliminate duplicates Z: 13 10.852 1.822 0.527 0.735 0.917 0.583 CB 0.995 13 residues pruned to eliminate duplicates Z: 8 12.327 2.050 0.737 0.402 0.857 0.571 CB 1.692 8 residues pruned to eliminate duplicates Z: 8 11.662 2.040 0.659 0.517 1.000 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 8 7.578 1.985 0.520 0.355 0.714 0.571 CB 1.556 8 residues pruned to eliminate duplicates Z: 8 7.148 2.026 0.674 0.364 0.857 0.286 CB 1.075 8 residues pruned to eliminate duplicates Z: 10 9.387 1.975 0.837 0.353 0.889 0.444 CB 1.138 10 residues pruned to eliminate duplicates Z: 12 12.166 2.173 0.483 0.550 1.000 0.727 CB 1.083 17 residues pruned to eliminate duplicates Z: 9 11.339 1.775 0.714 0.498 1.000 0.750 N 1.321 9 residues pruned to eliminate duplicates Z: 8 7.275 1.749 0.575 0.475 0.857 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 7 10.029 2.118 0.750 0.208 1.000 0.333 CA 1.560 8 residues pruned to eliminate duplicates Z: 6 9.427 2.025 1.085 0.460 0.800 0.400 N 1.300 6 residues pruned to eliminate duplicates Z: 14 11.463 2.127 0.409 0.444 1.000 0.692 CB 1.124 14 residues pruned to eliminate duplicates Z: 14 14.001 2.131 0.458 0.570 1.000 0.769 CB 1.169 14 residues pruned to eliminate duplicates Z: 15 11.716 2.086 0.421 0.494 0.929 0.643 CB 1.145 15 residues pruned to eliminate duplicates Z: 13 11.166 2.122 0.360 0.491 0.917 0.667 CB 1.229 13 residues pruned to eliminate duplicates Z: 16 6.411 1.923 0.206 0.528 0.867 0.600 CB 0.801 14 residues pruned to eliminate duplicates Z: 10 16.332 1.997 0.604 0.781 1.000 0.667 CB 1.327 Z: 9 13.674 2.030 0.491 0.794 1.000 0.625 CB 1.234 9 residues pruned to eliminate duplicates Z: 9 15.594 2.058 0.374 0.713 1.000 0.750 CB 1.608 9 residues pruned to eliminate duplicates Z: 9 12.845 1.953 0.632 0.818 1.000 0.625 CB 1.080 9 residues pruned to eliminate duplicates Z: 10 9.634 1.900 0.475 0.546 0.889 0.556 CB 1.232 10 residues pruned to eliminate duplicates Z: 8 10.594 2.013 0.149 0.704 1.000 0.571 CB 1.438 8 residues pruned to eliminate duplicates Z: 9 11.006 1.952 0.377 0.707 0.875 0.500 CB 1.372 9 residues pruned to eliminate duplicates Z: 9 6.749 2.015 0.145 0.530 0.875 0.375 CB 1.148 9 residues pruned to eliminate duplicates Z: 23 17.649 2.151 0.427 0.436 0.818 0.364 CB 1.600 24 residues pruned to eliminate duplicates Z: 10 8.501 1.936 0.405 0.558 0.778 0.556 CB 1.265 10 residues pruned to eliminate duplicates Z: 15 7.563 1.979 0.353 0.422 0.571 0.214 CB 1.433 15 residues pruned to eliminate duplicates Z: 9 8.331 2.069 0.368 0.581 0.750 0.375 CB 1.284 9 residues pruned to eliminate duplicates Z: 10 5.262 2.077 0.383 0.470 0.556 0.222 CB 1.133 10 residues pruned to eliminate duplicates Z: 12 5.872 1.993 0.231 0.512 0.545 0.273 CB 1.308 12 residues pruned to eliminate duplicates Z: 32 24.898 2.175 0.422 0.626 0.871 0.581 CB 1.475 32 residues pruned to eliminate duplicates Z: 18 11.372 2.048 0.648 0.328 0.765 0.412 CB 1.291 18 residues pruned to eliminate duplicates Z: 25 14.667 2.144 0.327 0.526 0.833 0.542 CB 1.230 25 residues pruned to eliminate duplicates Z: 23 14.134 2.057 0.396 0.441 0.773 0.409 N 1.443 23 residues pruned to eliminate duplicates Z: 21 14.083 2.148 0.345 0.447 0.800 0.400 CB 1.438 21 residues pruned to eliminate duplicates Z: 24 12.773 2.087 0.428 0.411 0.826 0.304 CB 1.187 24 residues pruned to eliminate duplicates Z: 28 13.869 2.009 0.335 0.435 0.815 0.259 CB 1.305 28 residues pruned to eliminate duplicates Z: 16 14.036 2.010 0.408 0.545 0.867 0.333 CB 1.413 16 residues pruned to eliminate duplicates Z: 28 18.427 2.065 0.457 0.426 0.889 0.593 CB 1.431 28 residues pruned to eliminate duplicates Z: 28 22.798 2.176 0.471 0.601 0.889 0.593 CB 1.401 28 residues pruned to eliminate duplicates Z: 23 20.666 2.103 0.648 0.574 0.909 0.727 CB 1.302 23 residues pruned to eliminate duplicates Z: 26 16.909 2.156 0.294 0.521 0.880 0.600 CB 1.349 26 residues pruned to eliminate duplicates Z: 21 21.168 2.258 0.559 0.604 0.900 0.650 CB 1.353 21 residues pruned to eliminate duplicates Z: 31 23.714 2.119 0.623 0.586 0.900 0.633 CB 1.288 31 residues pruned to eliminate duplicates Z: 28 22.584 2.175 0.399 0.617 0.926 0.630 CB 1.380 28 residues pruned to eliminate duplicates Z: 30 21.382 2.177 0.508 0.595 0.862 0.655 CB 1.281 30 residues pruned to eliminate duplicates Z: 30 19.657 2.091 0.553 0.548 0.862 0.517 CB 1.244 30 residues pruned to eliminate duplicates Z: 30 22.054 2.140 0.498 0.583 0.931 0.483 CB 1.268 30 residues pruned to eliminate duplicates Z: 35 28.410 2.136 0.606 0.664 0.882 0.559 CB 1.383 35 residues pruned to eliminate duplicates Z: 14 16.433 2.051 0.817 0.712 0.846 0.615 CB 1.192 14 residues pruned to eliminate duplicates Z: 15 19.693 2.050 0.613 0.829 0.929 0.500 CB 1.290 15 residues pruned to eliminate duplicates Z: 14 18.227 2.052 0.702 0.777 0.846 0.769 CB 1.339 13 residues pruned to eliminate duplicates Z: 14 22.939 2.139 0.594 0.794 0.923 0.615 CB 1.562 15 residues pruned to eliminate duplicates Z: 14 24.223 2.117 0.731 0.870 0.923 0.769 CB 1.449 14 residues pruned to eliminate duplicates Z: 19 18.685 2.154 0.240 0.756 0.889 0.556 CB 1.478 19 residues pruned to eliminate duplicates Z: 18 19.222 2.154 0.241 0.725 0.941 0.647 CB 1.513 18 residues pruned to eliminate duplicates Z: 11 12.316 2.110 0.405 0.593 0.900 0.500 CB 1.336 18 residues pruned to eliminate duplicates Z: 7 8.963 2.172 0.600 0.743 0.667 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 18 22.066 2.148 0.648 0.715 0.824 0.588 CB 1.511 18 residues pruned to eliminate duplicates Z: 15 20.992 2.214 0.419 0.787 0.857 0.643 CB 1.618 15 residues pruned to eliminate duplicates Z: 15 25.257 2.324 0.428 0.794 1.000 0.714 CB 1.571 15 residues pruned to eliminate duplicates Z: 16 23.732 2.314 0.601 0.764 0.800 0.533 N 1.635 16 residues pruned to eliminate duplicates Z: 19 23.469 2.242 0.405 0.782 0.833 0.556 N 1.644 21 residues pruned to eliminate duplicates Z: 20 27.312 2.199 0.585 0.786 0.895 0.474 CB 1.563 20 residues pruned to eliminate duplicates Z: 17 24.910 2.199 0.580 0.720 0.875 0.625 N 1.679 17 residues pruned to eliminate duplicates Z: 17 25.998 2.248 0.604 0.778 0.938 0.438 N 1.503 17 residues pruned to eliminate duplicates Z: 21 24.562 2.227 0.442 0.787 0.900 0.750 CB 1.477 21 residues pruned to eliminate duplicates Z: 22 30.236 2.083 0.765 0.836 1.000 0.714 CB 1.343 20 residues pruned to eliminate duplicates Z: 20 24.103 2.208 0.507 0.799 0.947 0.632 CB 1.350 20 residues pruned to eliminate duplicates Z: 18 24.136 2.242 0.454 0.787 0.882 0.412 CB 1.581 18 residues pruned to eliminate duplicates Z: 20 21.073 2.198 0.536 0.715 0.789 0.579 CB 1.493 20 residues pruned to eliminate duplicates Z: 6 8.111 1.824 0.389 0.654 0.800 0.600 CA 1.551 6 residues pruned to eliminate duplicates Z: 7 6.881 1.676 0.267 0.671 1.000 0.667 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 6.556 1.693 0.198 0.621 1.000 0.333 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 7.226 1.772 0.258 0.667 1.000 0.800 CB 1.241 6 residues pruned to eliminate duplicates Z: 9 5.377 1.568 0.362 0.446 0.750 0.375 CB 1.255 9 residues pruned to eliminate duplicates Z: 9 4.069 1.936 0.064 0.200 0.750 0.375 N 1.330 9 residues pruned to eliminate duplicates Z: 8 2.114 2.060 0.372 0.131 0.429 0.286 CB 1.045 8 residues pruned to eliminate duplicates Z: 7 3.233 1.868 0.480 0.309 0.667 0.333 CB 0.885 7 residues pruned to eliminate duplicates Z: 7 11.544 2.323 0.421 0.489 0.833 0.333 CB 1.731 15 residues pruned to eliminate duplicates Z: 8 10.518 1.817 0.549 0.671 1.000 0.571 CA 1.205 9 residues pruned to eliminate duplicates Z: 6 9.526 2.334 0.516 0.447 0.800 0.200 CB 1.589 7 residues pruned to eliminate duplicates Z: 7 13.235 2.156 0.713 0.552 1.000 0.333 CA 1.390 7 residues pruned to eliminate duplicates Z: 7 7.926 2.147 0.308 0.418 0.833 0.167 CB 1.506 7 residues pruned to eliminate duplicates Z: 7 9.793 2.129 0.201 0.694 1.000 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 14 9.694 2.095 0.436 0.512 0.846 0.385 CB 1.045 14 residues pruned to eliminate duplicates Z: 15 13.064 2.076 0.458 0.607 0.786 0.286 CB 1.326 15 residues pruned to eliminate duplicates Z: 15 12.513 2.177 0.132 0.540 0.929 0.286 CB 1.404 15 residues pruned to eliminate duplicates Z: 13 10.990 1.914 0.582 0.393 0.833 0.417 CB 1.408 13 residues pruned to eliminate duplicates Z: 11 10.403 1.905 0.917 0.387 0.700 0.100 N 1.450 11 residues pruned to eliminate duplicates Z: 16 9.969 2.073 0.372 0.452 0.733 0.267 CB 1.295 16 residues pruned to eliminate duplicates Z: 16 7.677 1.906 0.618 0.430 0.800 0.200 CB 0.863 16 residues pruned to eliminate duplicates Z: 17 14.188 2.057 0.280 0.515 0.938 0.250 CB 1.416 18 residues pruned to eliminate duplicates Z: 16 12.007 1.929 0.389 0.655 0.867 0.267 CB 1.156 16 residues pruned to eliminate duplicates Z: 17 12.484 2.019 0.551 0.424 0.812 0.375 CB 1.328 17 residues pruned to eliminate duplicates Z: 15 9.915 2.088 0.142 0.475 0.929 0.357 CB 1.228 15 residues pruned to eliminate duplicates Z: 6 5.322 1.905 0.431 0.417 0.600 0.200 N 1.588 6 residues pruned to eliminate duplicates Z: 24 18.496 2.017 0.362 0.533 0.913 0.391 CB 1.488 24 residues pruned to eliminate duplicates Z: 22 13.487 1.993 0.389 0.479 0.810 0.333 CB 1.342 22 residues pruned to eliminate duplicates Z: 20 13.668 1.986 0.391 0.514 0.842 0.421 N 1.329 20 residues pruned to eliminate duplicates Z: 22 15.462 2.021 0.350 0.545 0.810 0.429 CB 1.461 22 residues pruned to eliminate duplicates Z: 22 19.433 2.073 0.474 0.603 0.857 0.476 CB 1.467 22 residues pruned to eliminate duplicates Z: 12 10.330 1.937 0.176 0.609 0.909 0.727 CB 1.356 12 residues pruned to eliminate duplicates Z: 7 3.422 1.767 -0.033 0.391 0.833 0.167 N 1.100 Z: 6 5.204 1.991 -0.051 0.457 1.000 0.400 N 1.288 Z: 6 5.042 1.791 0.157 0.267 1.000 0.400 N 1.419 6 residues pruned to eliminate duplicates Z: 9 6.829 2.042 0.154 0.314 0.875 0.500 CB 1.439 30 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 6 E: 6 F: 6 G: 9 H: 25 I: 6 J: 10 K: 10 L: 11 M: 23 N: 9 O: 15 P: 10 Q: 35 R: 22 S: 7 T: 7 U: 19 V: 9 CC for partial structure against native data = 15.96 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.586, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.707, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.702, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.691, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.687, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.683, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.680, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3362 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 634 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 10.395 2.213 0.605 0.201 0.857 0.429 CB 1.302 B: 13 7.226 2.260 0.267 0.371 0.833 0.417 CB 1.004 13 residues pruned to eliminate duplicates C: 9 4.198 2.042 -0.060 0.390 0.750 0.250 CB 1.159 D: 19 17.216 2.157 0.625 0.389 1.000 0.611 CB 1.302 15 residues pruned to eliminate duplicates E: 9 20.342 2.180 0.791 0.752 1.000 0.625 N 1.472 F: 20 23.834 2.084 0.750 0.813 0.947 0.737 CB 1.205 G: 9 16.835 2.131 0.790 0.684 0.875 0.625 N 1.506 9 residues pruned to eliminate duplicates H: 7 15.837 2.137 0.531 0.879 1.000 0.833 CB 1.433 I: 6 7.863 1.827 0.524 0.552 1.000 0.400 N 1.201 J: 25 21.074 2.279 0.519 0.481 0.917 0.500 CB 1.382 19 residues pruned to eliminate duplicates K: 14 24.924 2.217 0.514 0.873 0.923 0.769 CB 1.625 L: 17 26.185 2.121 0.751 0.815 1.000 0.625 CB 1.341 14 residues pruned to eliminate duplicates M: 18 14.522 1.958 0.245 0.760 0.882 0.588 CB 1.299 18 residues pruned to eliminate duplicates N: 15 9.691 1.974 0.184 0.816 0.929 0.714 CB 0.907 15 residues pruned to eliminate duplicates O: 9 12.815 2.147 0.615 0.676 0.750 0.625 N 1.481 9 residues pruned to eliminate duplicates P: 6 6.927 2.022 0.272 0.490 0.800 0.800 CB 1.521 Q: 8 21.097 2.373 0.822 0.679 0.857 0.571 CB 1.824 8 residues pruned to eliminate duplicates R: 15 20.984 2.018 0.676 0.834 1.000 0.571 CB 1.243 12 residues pruned to eliminate duplicates S: 12 3.821 1.599 0.096 0.346 0.818 0.545 N 0.950 T: 7 4.026 1.910 0.332 0.340 0.667 0.500 CB 1.154 7 residues pruned to eliminate duplicates U: 15 6.060 2.039 0.306 0.231 0.643 0.286 CB 1.295 V: 19 22.644 2.110 0.561 0.773 1.000 0.833 CB 1.273 19 residues pruned to eliminate duplicates W: 7 10.160 2.234 0.200 0.791 0.833 0.500 CB 1.438 X: 8 10.931 2.265 0.278 0.518 1.000 0.571 CB 1.403 7 residues pruned to eliminate duplicates Y: 12 8.706 1.744 0.426 0.796 0.909 0.727 CB 0.896 Z: 16 9.163 2.017 0.554 0.370 0.733 0.467 CB 1.182 9 residues pruned to eliminate duplicates Z: 15 12.215 2.271 0.452 0.418 0.857 0.429 CB 1.258 15 residues pruned to eliminate duplicates Z: 16 23.715 2.188 0.543 0.830 0.933 0.600 CB 1.461 16 residues pruned to eliminate duplicates Z: 9 7.325 1.819 0.291 0.749 1.000 0.750 CB 0.883 9 residues pruned to eliminate duplicates Z: 14 22.108 2.266 0.344 0.881 0.923 0.846 CB 1.579 14 residues pruned to eliminate duplicates Z: 9 7.447 2.278 0.070 0.881 1.000 1.000 CB 0.782 9 residues pruned to eliminate duplicates Z: 21 24.149 2.138 0.545 0.825 0.950 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 15 19.555 2.148 0.695 0.829 0.857 0.571 CB 1.260 15 residues pruned to eliminate duplicates Z: 11 12.751 2.028 0.484 0.825 0.900 0.700 CB 1.123 11 residues pruned to eliminate duplicates Z: 7 8.388 2.022 0.195 0.667 0.833 0.667 CB 1.458 Z: 6 4.478 1.920 0.691 0.283 0.600 0.600 CB 1.313 Z: 6 3.876 1.668 0.529 0.408 0.600 0.400 O 1.248 Z: 6 7.883 1.686 0.332 0.777 1.000 0.600 CB 1.229 5 residues pruned to eliminate duplicates Z: 17 7.604 1.806 0.336 0.482 0.688 0.312 CB 1.167 Z: 8 21.789 2.353 0.611 0.702 1.000 0.571 CB 1.808 9 residues pruned to eliminate duplicates Z: 15 19.632 2.098 0.520 0.766 0.929 0.643 CB 1.399 15 residues pruned to eliminate duplicates Z: 9 6.764 1.626 0.185 0.634 0.875 0.375 CB 1.250 Z: 23 26.604 2.117 0.502 0.867 0.955 0.955 CB 1.366 23 residues pruned to eliminate duplicates Z: 18 20.972 2.162 0.420 0.792 1.000 0.882 CB 1.282 18 residues pruned to eliminate duplicates Z: 23 30.214 2.079 0.858 0.802 1.000 0.727 CB 1.281 23 residues pruned to eliminate duplicates Z: 18 23.206 2.017 0.685 0.853 0.941 0.706 CB 1.301 18 residues pruned to eliminate duplicates Z: 7 2.149 1.907 0.246 0.651 0.833 0.667 CB 0.385 Z: 19 24.007 2.053 0.545 0.814 1.000 0.778 CB 1.357 19 residues pruned to eliminate duplicates Z: 11 4.955 1.695 0.068 0.362 0.900 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 11 7.619 1.964 0.416 0.642 0.800 0.700 CB 0.949 Z: 7 14.786 1.962 0.407 0.907 1.000 1.000 O 1.555 Z: 9 6.343 1.939 -0.042 0.593 0.875 0.625 CB 1.263 Z: 7 7.720 2.002 0.306 0.576 0.833 0.333 CB 1.344 Z: 6 3.079 1.782 -0.135 0.420 1.000 0.800 CB 0.971 Z: 9 5.536 1.764 0.350 0.650 0.750 0.625 CB 0.953 Z: 25 26.351 1.984 0.604 0.825 0.958 0.792 CB 1.331 25 residues pruned to eliminate duplicates Z: 9 14.714 2.171 0.636 0.793 0.750 0.625 N 1.510 9 residues pruned to eliminate duplicates Z: 6 6.270 1.994 0.500 0.726 1.000 0.400 CB 0.764 Z: 6 2.192 1.673 -0.109 0.448 0.800 0.600 CB 0.867 Z: 11 12.811 1.869 0.615 0.703 0.800 0.400 N 1.395 10 residues pruned to eliminate duplicates Z: 7 5.806 1.718 0.681 0.473 0.833 0.500 CB 1.012 6 residues pruned to eliminate duplicates Z: 9 5.703 1.564 0.577 0.613 0.750 0.500 CB 0.979 Z: 22 21.341 2.051 0.452 0.804 0.952 0.619 CB 1.259 22 residues pruned to eliminate duplicates Z: 9 4.681 1.641 0.393 0.308 0.750 0.375 CB 1.195 Z: 6 2.366 1.613 0.457 0.293 0.600 0.400 CB 0.947 Z: 10 6.827 1.873 0.551 0.625 0.778 0.556 CB 0.895 Z: 8 7.753 1.490 0.948 0.646 0.857 0.571 CB 1.028 6 residues pruned to eliminate duplicates Z: 9 8.128 1.763 0.252 0.514 1.000 0.375 CB 1.284 6 residues pruned to eliminate duplicates Z: 14 17.752 2.264 0.434 0.436 1.000 0.692 CB 1.620 13 residues pruned to eliminate duplicates Z: 6 4.269 1.824 0.684 0.375 0.800 0.400 CB 0.888 Z: 15 7.583 1.879 0.450 0.594 0.857 0.500 CB 0.793 10 residues pruned to eliminate duplicates Z: 6 5.582 1.927 0.640 0.374 0.800 0.600 CB 1.129 Z: 7 5.847 2.061 0.212 0.419 0.833 0.333 CB 1.248 6 residues pruned to eliminate duplicates Z: 9 5.791 1.805 0.315 0.500 0.750 0.375 CB 1.150 Z: 11 6.290 2.093 0.025 0.403 0.900 0.500 CB 1.141 5 residues pruned to eliminate duplicates Z: 9 5.705 1.839 0.436 0.280 0.750 0.250 CB 1.305 5 residues pruned to eliminate duplicates Z: 6 8.968 1.883 0.379 0.692 1.000 0.600 CB 1.296 Z: 13 15.737 1.895 0.699 0.820 1.000 0.500 CB 1.069 13 residues pruned to eliminate duplicates Z: 14 4.659 1.580 0.319 0.243 0.692 0.231 CB 1.206 Z: 10 9.612 1.608 0.524 0.704 0.889 0.667 N 1.222 Z: 14 8.624 1.875 0.410 0.775 0.692 0.462 CB 1.025 14 residues pruned to eliminate duplicates Z: 13 3.906 1.483 0.309 0.341 0.833 0.500 CB 0.829 Z: 15 5.189 1.851 0.257 0.229 0.714 0.286 CB 1.145 Z: 23 25.684 2.181 0.292 0.825 0.955 0.818 CB 1.537 23 residues pruned to eliminate duplicates Z: 9 7.551 1.883 0.793 0.829 1.000 0.750 CB 0.595 8 residues pruned to eliminate duplicates Z: 12 5.591 1.743 0.304 0.493 0.727 0.455 CB 1.027 Z: 15 10.211 1.956 0.481 0.564 0.786 0.643 CB 1.126 14 residues pruned to eliminate duplicates Z: 22 18.738 2.036 0.362 0.769 0.952 0.667 CB 1.220 21 residues pruned to eliminate duplicates Z: 6 4.580 1.918 0.533 0.408 0.800 0.600 CB 0.959 Z: 6 4.068 2.078 0.014 0.553 0.800 0.400 CB 1.026 Z: 10 7.446 2.102 0.749 0.849 0.889 0.778 CB 0.563 Z: 6 3.064 1.658 0.753 0.291 0.600 0.400 N 0.993 Z: 18 17.505 1.906 0.412 0.757 1.000 0.706 CB 1.255 18 residues pruned to eliminate duplicates Z: 22 18.827 2.044 0.317 0.811 0.905 0.667 CB 1.287 22 residues pruned to eliminate duplicates Z: 6 9.643 2.215 0.409 0.485 1.000 0.800 CB 1.402 5 residues pruned to eliminate duplicates Z: 7 7.108 1.551 0.774 0.525 0.833 0.500 CB 1.234 Z: 22 29.719 2.184 0.607 0.810 1.000 0.714 CB 1.410 23 residues pruned to eliminate duplicates Z: 16 8.994 1.705 0.293 0.743 0.800 0.467 CB 1.059 6 residues pruned to eliminate duplicates Z: 8 3.119 1.407 0.082 0.500 0.857 0.571 CB 0.903 Z: 6 4.021 1.913 0.380 0.326 0.600 0.400 N 1.375 6 residues pruned to eliminate duplicates Z: 14 10.723 2.000 0.668 0.856 0.923 0.769 CB 0.712 9 residues pruned to eliminate duplicates Z: 8 5.614 1.957 0.957 0.807 1.000 0.714 CB 0.424 8 residues pruned to eliminate duplicates Z: 7 2.857 1.516 0.672 0.241 0.667 0.333 N 0.931 Z: 12 12.840 2.193 0.171 0.839 1.000 0.818 CB 1.125 12 residues pruned to eliminate duplicates Z: 13 17.406 1.984 0.695 0.801 0.917 0.750 CB 1.253 13 residues pruned to eliminate duplicates Z: 6 4.987 1.875 0.779 0.292 0.800 0.600 CB 1.056 Z: 7 4.463 1.676 0.604 0.249 0.833 0.667 N 1.086 Z: 6 5.134 1.818 0.288 0.617 0.800 0.600 CB 1.097 6 residues pruned to eliminate duplicates Z: 9 11.171 2.039 0.340 0.681 1.000 0.625 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 3.830 1.357 0.462 0.452 0.800 0.400 N 1.133 7 1.177 1.455 0.204 0.429 0.500 0.333 N 0.591 ? Z: 12 3.682 1.387 0.044 0.366 0.909 0.455 CB 0.974 6 residues pruned to eliminate duplicates Z: 9 9.573 2.371 0.105 0.901 1.000 0.750 CB 0.922 10 residues pruned to eliminate duplicates Z: 6 2.425 1.716 0.400 0.719 0.800 0.600 CB 0.463 Z: 11 5.934 2.279 -0.161 0.375 0.900 0.600 CB 1.247 11 residues pruned to eliminate duplicates Z: 7 6.953 1.637 0.347 0.506 1.000 0.500 CB 1.280 Z: 9 10.061 1.988 0.625 0.627 1.000 0.500 CB 0.977 Z: 10 3.738 1.660 0.733 0.218 0.667 0.444 N 0.905 10 residues pruned to eliminate duplicates Z: 7 3.921 1.355 0.812 0.396 0.667 0.500 O 1.091 Z: 7 3.558 1.609 0.224 0.626 0.833 0.167 CB 0.786 Z: 11 4.855 1.515 0.321 0.554 0.900 0.400 CB 0.808 8 residues pruned to eliminate duplicates 7 1.413 1.270 0.564 0.241 0.500 0.500 N 0.785 ? Z: 9 6.066 1.671 -0.194 0.831 1.000 0.875 CB 1.196 8 residues pruned to eliminate duplicates Z: 6 4.956 1.838 0.802 0.312 0.600 0.600 CB 1.373 6 residues pruned to eliminate duplicates Z: 7 7.699 1.988 0.466 0.346 0.833 0.500 CB 1.530 7 residues pruned to eliminate duplicates Z: 6 4.437 1.906 0.283 0.602 0.800 0.800 CB 0.920 Z: 8 4.701 1.488 0.616 0.509 0.714 0.286 CB 1.025 Z: 6 4.541 1.565 0.297 0.466 0.800 0.600 O 1.294 Z: 6 9.965 1.509 1.341 0.622 1.000 0.800 O 1.125 Z: 9 11.514 2.060 0.399 0.797 0.750 0.625 N 1.452 9 residues pruned to eliminate duplicates Z: 15 13.218 2.167 0.402 0.412 1.000 0.429 CB 1.275 15 residues pruned to eliminate duplicates Z: 8 4.206 1.623 0.202 0.287 0.857 0.429 C 1.207 Z: 6 3.603 1.605 0.436 0.281 0.800 0.800 CB 1.118 Z: 6 3.389 1.663 1.076 0.292 0.800 0.400 CB 0.693 Z: 8 15.650 2.018 0.924 0.784 0.857 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 7 5.381 1.795 0.569 0.343 0.833 0.500 CB 1.110 Z: 6 3.435 1.486 0.205 0.683 1.000 0.800 CB 0.725 6 residues pruned to eliminate duplicates Z: 6 4.678 1.619 0.792 0.490 0.600 0.400 CB 1.215 Z: 8 4.414 1.431 0.337 0.206 1.000 0.429 N 1.235 Z: 11 9.600 1.815 0.176 0.671 1.000 0.400 CB 1.214 11 residues pruned to eliminate duplicates Z: 6 2.476 1.484 0.533 0.289 0.600 0.200 CB 1.028 Z: 9 3.047 1.507 0.278 0.358 0.625 0.375 CB 1.043 9 residues pruned to eliminate duplicates Z: 7 3.771 1.470 0.168 0.497 0.833 0.500 CB 1.079 Z: 7 3.984 1.512 -0.052 0.769 1.000 0.833 N 0.894 Z: 10 8.026 1.929 0.645 0.676 0.778 0.333 CB 0.921 10 residues pruned to eliminate duplicates Z: 6 8.026 1.540 0.445 0.783 1.000 0.800 O 1.257 Z: 7 4.332 1.719 0.792 0.362 0.667 0.500 N 0.999 Z: 8 4.586 1.622 0.381 0.309 1.000 0.429 CB 0.957 7 1.942 1.478 -0.054 0.244 0.667 0.667 CB 1.143 ? 7 1.990 1.219 0.575 0.356 0.667 0.500 CB 0.741 ? Z: 6 2.487 1.264 0.253 0.300 1.000 0.400 N 0.878 Z: 7 2.574 1.998 0.178 0.249 0.667 0.333 CB 0.894 Z: 9 7.110 1.668 0.516 0.575 0.875 0.625 CB 1.056 Z: 7 5.774 1.762 0.603 0.513 0.667 0.500 CB 1.236 7 residues pruned to eliminate duplicates Z: 7 7.794 1.830 0.303 0.603 1.000 0.667 CB 1.210 8 residues pruned to eliminate duplicates 6 1.991 1.547 0.299 0.140 0.800 0.400 CB 0.866 ? Z: 6 5.183 1.627 0.509 0.533 0.800 0.800 CB 1.143 Z: 9 16.898 2.226 0.632 0.696 0.875 0.500 N 1.571 14 residues pruned to eliminate duplicates Z: 6 2.251 1.149 0.353 0.736 0.800 0.800 CB 0.655 6 1.604 1.893 0.717 0.697 0.800 0.600 CB 0.230 ? Z: 6 2.306 1.617 0.558 0.385 0.400 0.400 N 1.156 Z: 7 2.320 1.422 1.122 0.249 0.667 0.667 CB 0.628 Z: 8 8.642 1.968 0.449 0.766 0.857 0.714 CB 1.055 8 residues pruned to eliminate duplicates Z: 9 5.902 2.018 0.272 0.498 0.875 0.500 CB 0.931 10 residues pruned to eliminate duplicates Z: 13 6.378 1.637 0.501 0.502 0.750 0.417 CB 0.997 13 residues pruned to eliminate duplicates Z: 8 5.816 1.763 0.563 0.446 0.714 0.571 CB 1.181 4 residues pruned to eliminate duplicates Z: 7 2.105 1.496 0.608 0.342 0.667 0.333 CB 0.636 Z: 12 5.553 1.859 0.452 0.690 0.636 0.545 CB 0.819 12 residues pruned to eliminate duplicates Z: 11 11.185 2.070 0.576 0.848 1.000 0.800 CB 0.804 10 residues pruned to eliminate duplicates Z: 6 4.705 1.778 0.026 0.831 0.800 0.600 CB 1.082 Z: 6 4.719 1.338 0.464 0.561 1.000 0.800 CB 1.015 Z: 10 5.161 1.501 0.175 0.362 1.000 0.556 N 1.132 Z: 6 4.100 1.635 0.172 0.479 0.800 0.600 CB 1.222 Z: 8 7.106 1.833 0.619 0.362 1.000 0.857 CB 1.050 8 residues pruned to eliminate duplicates Z: 6 2.019 1.352 0.331 0.469 0.800 0.600 CB 0.647 Z: 17 13.747 2.040 0.688 0.564 0.750 0.500 CB 1.250 17 residues pruned to eliminate duplicates Z: 17 4.700 1.862 0.320 0.422 0.750 0.438 CB 0.691 12 residues pruned to eliminate duplicates Z: 9 3.859 1.788 -0.055 0.581 0.750 0.625 CB 0.996 9 residues pruned to eliminate duplicates 6 1.631 1.025 0.357 0.358 0.800 0.400 O 0.764 ? Z: 6 4.121 1.402 0.723 0.419 0.800 0.400 CB 1.037 Z: 12 13.285 1.915 0.573 0.576 0.818 0.545 CB 1.511 12 residues pruned to eliminate duplicates Z: 7 8.420 2.009 0.124 0.708 1.000 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 7 3.044 1.456 0.468 0.438 0.500 0.500 O 1.240 Z: 6 3.238 1.190 1.280 0.782 0.800 0.600 N 0.521 5 residues pruned to eliminate duplicates Z: 7 22.506 2.063 1.003 0.817 1.000 0.833 CB 1.688 7 residues pruned to eliminate duplicates 7 1.353 1.297 0.471 0.083 0.500 0.167 C 0.993 ? Z: 7 8.261 1.417 0.840 0.543 1.000 0.500 N 1.241 Z: 17 11.978 2.071 0.699 0.321 0.938 0.625 CB 1.105 17 residues pruned to eliminate duplicates Z: 10 3.373 1.543 0.460 0.300 0.778 0.222 CB 0.803 Z: 6 5.964 1.650 0.573 0.470 0.800 0.400 CB 1.324 7 residues pruned to eliminate duplicates Z: 7 4.347 1.515 0.337 0.495 0.833 0.667 C 1.056 7 residues pruned to eliminate duplicates Z: 8 3.691 1.521 0.459 0.214 0.714 0.571 C 1.233 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.208 1.497 0.425 0.357 0.800 0.400 CA 0.980 6 residues pruned to eliminate duplicates Z: 6 9.284 1.922 0.539 0.479 1.000 0.800 CB 1.434 6 residues pruned to eliminate duplicates Z: 9 4.514 1.620 0.199 0.484 0.875 0.375 CB 0.954 9 residues pruned to eliminate duplicates Z: 8 7.469 1.752 0.364 0.633 0.857 0.286 CB 1.217 9 residues pruned to eliminate duplicates Z: 7 4.341 1.350 0.157 0.767 1.000 0.667 N 0.895 Z: 8 2.497 1.381 0.405 0.256 0.857 0.286 CB 0.751 Z: 6 4.581 1.888 0.286 0.315 0.800 0.400 CA 1.295 Z: 10 7.056 1.579 0.573 0.634 0.889 0.333 CB 0.939 9 residues pruned to eliminate duplicates Z: 9 6.282 1.568 0.243 0.694 1.000 0.625 CB 0.954 10 residues pruned to eliminate duplicates Z: 8 5.409 1.532 0.810 0.640 1.000 0.571 CB 0.647 8 residues pruned to eliminate duplicates Z: 7 5.857 1.689 0.518 0.773 1.000 0.500 CB 0.732 7 residues pruned to eliminate duplicates Z: 6 7.043 2.104 0.883 0.687 0.800 0.400 N 0.837 6 residues pruned to eliminate duplicates Z: 11 15.295 2.328 0.848 0.738 0.900 0.800 CB 1.009 11 residues pruned to eliminate duplicates Z: 10 13.170 2.239 0.620 0.906 1.000 0.778 CB 0.861 10 residues pruned to eliminate duplicates Z: 11 16.838 2.330 0.822 0.753 0.900 0.700 CB 1.112 11 residues pruned to eliminate duplicates Z: 10 13.875 2.368 0.440 0.797 0.889 0.778 CB 1.177 10 residues pruned to eliminate duplicates Z: 14 9.590 2.067 0.579 0.522 0.769 0.615 CB 1.036 14 residues pruned to eliminate duplicates Z: 8 9.968 2.237 0.646 0.642 0.857 0.571 CB 1.046 8 residues pruned to eliminate duplicates Z: 20 15.943 2.268 0.705 0.428 0.842 0.421 CB 1.211 20 residues pruned to eliminate duplicates Z: 22 18.281 2.271 0.621 0.423 0.952 0.381 CB 1.233 22 residues pruned to eliminate duplicates Z: 21 15.375 2.269 0.523 0.362 0.900 0.350 CB 1.283 21 residues pruned to eliminate duplicates Z: 26 16.683 2.279 0.575 0.413 0.880 0.400 CB 1.157 26 residues pruned to eliminate duplicates Z: 25 18.279 2.300 0.610 0.475 0.875 0.542 CB 1.181 25 residues pruned to eliminate duplicates Z: 15 13.331 2.221 0.360 0.374 0.857 0.571 CB 1.575 15 residues pruned to eliminate duplicates Z: 21 18.223 2.299 0.577 0.485 0.900 0.650 CB 1.268 21 residues pruned to eliminate duplicates Z: 26 17.126 2.244 0.546 0.459 0.960 0.480 CB 1.073 26 residues pruned to eliminate duplicates Z: 25 18.076 2.334 0.565 0.440 0.875 0.500 CB 1.228 25 residues pruned to eliminate duplicates Z: 14 12.534 2.332 0.607 0.270 0.923 0.462 CB 1.305 14 residues pruned to eliminate duplicates Z: 15 11.349 2.260 0.260 0.313 1.000 0.429 CB 1.310 15 residues pruned to eliminate duplicates Z: 14 13.991 2.292 0.483 0.248 1.000 0.385 CB 1.526 14 residues pruned to eliminate duplicates Z: 16 14.088 2.208 0.589 0.296 0.933 0.467 CB 1.395 16 residues pruned to eliminate duplicates Z: 23 18.996 2.327 0.580 0.486 0.818 0.409 CB 1.366 23 residues pruned to eliminate duplicates Z: 19 15.363 2.141 0.512 0.402 0.944 0.611 CB 1.313 19 residues pruned to eliminate duplicates Z: 26 17.792 2.244 0.494 0.465 0.880 0.440 CB 1.251 26 residues pruned to eliminate duplicates Z: 8 5.806 1.749 0.392 0.506 0.714 0.286 N 1.255 Z: 6 9.150 2.078 0.494 0.727 0.800 0.400 N 1.343 8 residues pruned to eliminate duplicates Z: 6 7.206 2.089 0.529 0.714 0.600 0.400 N 1.385 6 residues pruned to eliminate duplicates Z: 6 4.069 1.794 0.369 0.581 0.600 0.400 N 1.143 6 residues pruned to eliminate duplicates Z: 8 10.613 2.211 0.074 0.785 1.000 0.429 CB 1.314 9 residues pruned to eliminate duplicates Z: 10 21.445 2.231 0.842 0.599 0.889 0.444 CB 1.780 10 residues pruned to eliminate duplicates Z: 9 18.806 2.259 0.633 0.707 1.000 0.625 N 1.493 9 residues pruned to eliminate duplicates Z: 10 15.157 2.027 0.637 0.608 1.000 0.556 N 1.374 10 residues pruned to eliminate duplicates Z: 9 17.220 2.206 0.660 0.612 0.875 0.625 N 1.709 9 residues pruned to eliminate duplicates Z: 11 11.287 2.004 0.544 0.483 0.700 0.600 CB 1.676 11 residues pruned to eliminate duplicates Z: 10 10.737 2.077 0.515 0.439 0.889 0.778 CB 1.363 10 residues pruned to eliminate duplicates Z: 10 16.182 2.105 0.437 0.636 1.000 0.778 CB 1.570 10 residues pruned to eliminate duplicates Z: 10 11.696 2.025 0.702 0.501 0.778 0.333 CB 1.452 10 residues pruned to eliminate duplicates Z: 10 8.401 1.664 0.352 0.588 0.889 0.444 CB 1.288 7 residues pruned to eliminate duplicates Z: 9 9.956 1.943 0.295 0.616 0.750 0.375 CB 1.672 9 residues pruned to eliminate duplicates Z: 12 10.502 1.734 0.416 0.534 0.909 0.182 CB 1.371 12 residues pruned to eliminate duplicates Z: 9 13.015 1.939 0.198 0.798 1.000 0.625 N 1.527 9 residues pruned to eliminate duplicates Z: 8 11.651 1.943 0.175 0.779 1.000 0.571 N 1.508 8 residues pruned to eliminate duplicates Z: 10 6.439 1.756 0.251 0.308 0.889 0.222 N 1.360 10 residues pruned to eliminate duplicates Z: 10 7.827 1.776 0.387 0.387 0.889 0.333 CB 1.344 10 residues pruned to eliminate duplicates Z: 11 3.943 1.763 0.461 0.157 0.600 0.300 CB 1.229 10 residues pruned to eliminate duplicates Z: 12 8.880 1.686 0.400 0.584 0.818 0.273 CB 1.280 12 residues pruned to eliminate duplicates Z: 11 10.280 1.895 0.373 0.553 0.800 0.300 N 1.483 9 residues pruned to eliminate duplicates Z: 6 2.082 1.479 0.268 0.162 0.800 0.000 N 0.937 6 residues pruned to eliminate duplicates Z: 13 5.632 1.663 0.560 0.372 0.667 0.167 N 1.078 13 residues pruned to eliminate duplicates Z: 17 8.562 1.736 0.307 0.491 0.812 0.188 N 1.172 17 residues pruned to eliminate duplicates Z: 11 4.660 1.859 0.441 0.336 0.600 0.300 N 1.096 11 residues pruned to eliminate duplicates Z: 7 3.621 1.781 0.133 0.599 0.833 0.333 N 0.800 7 residues pruned to eliminate duplicates Z: 13 7.592 1.879 0.344 0.561 0.583 0.417 CB 1.403 13 residues pruned to eliminate duplicates Z: 11 8.256 1.830 0.351 0.443 0.800 0.400 CB 1.400 11 residues pruned to eliminate duplicates Z: 8 6.534 1.724 0.244 0.469 0.857 0.429 CB 1.388 Z: 8 7.113 1.932 0.462 0.610 0.714 0.429 CB 1.200 Z: 12 7.225 1.727 0.083 0.781 0.909 0.727 CB 1.000 20 residues pruned to eliminate duplicates Z: 12 8.003 1.805 0.367 0.568 0.818 0.364 CB 1.119 12 residues pruned to eliminate duplicates Z: 18 8.933 1.736 0.346 0.531 0.765 0.471 N 1.176 18 residues pruned to eliminate duplicates Z: 18 11.913 1.796 0.552 0.583 0.882 0.412 CB 1.084 27 residues pruned to eliminate duplicates Z: 16 6.455 1.668 0.188 0.809 0.867 0.667 CB 0.741 16 residues pruned to eliminate duplicates Z: 9 6.621 1.655 0.632 0.730 0.875 0.500 CB 0.805 9 residues pruned to eliminate duplicates Z: 14 13.290 1.752 0.540 0.825 1.000 0.769 CB 1.032 16 residues pruned to eliminate duplicates Z: 16 12.516 1.770 0.208 0.830 1.000 0.933 CB 1.136 16 residues pruned to eliminate duplicates Z: 14 8.214 2.156 0.078 0.242 0.846 0.385 CB 1.561 15 residues pruned to eliminate duplicates Z: 8 5.356 2.066 -0.020 0.309 0.857 0.571 CB 1.441 8 residues pruned to eliminate duplicates Z: 12 6.831 2.162 0.004 0.266 0.818 0.182 CB 1.515 12 residues pruned to eliminate duplicates Z: 12 5.475 2.141 0.228 0.198 0.727 0.273 CB 1.237 12 residues pruned to eliminate duplicates Z: 10 6.606 1.970 0.443 0.379 0.889 0.333 CB 0.991 10 residues pruned to eliminate duplicates Z: 8 8.681 2.135 0.326 0.436 0.857 0.429 CB 1.444 8 residues pruned to eliminate duplicates Z: 13 8.508 2.122 0.192 0.269 0.833 0.333 CB 1.515 13 residues pruned to eliminate duplicates Z: 8 7.334 1.913 0.418 0.200 0.857 0.571 CB 1.703 6 residues pruned to eliminate duplicates Z: 6 11.770 2.058 0.875 0.424 1.000 0.400 N 1.476 6 residues pruned to eliminate duplicates Z: 6 7.852 1.887 0.531 0.586 0.800 0.600 N 1.399 6 residues pruned to eliminate duplicates Z: 6 7.763 1.745 0.625 0.620 0.800 0.600 CA 1.366 5 residues pruned to eliminate duplicates Z: 8 5.665 1.417 0.788 0.317 0.857 0.571 CA 1.207 14 residues pruned to eliminate duplicates Z: 7 11.037 1.933 0.919 0.485 1.000 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 11 4.425 1.983 -0.145 0.480 0.800 0.400 CB 1.052 10 residues pruned to eliminate duplicates Z: 8 8.090 1.915 0.647 0.721 1.000 0.286 CB 0.794 Z: 8 8.331 1.949 0.700 0.670 0.857 0.571 CB 0.947 8 residues pruned to eliminate duplicates Z: 9 9.774 1.884 0.385 0.851 1.000 0.875 CB 0.980 7 residues pruned to eliminate duplicates Z: 8 8.135 1.915 0.543 0.806 1.000 0.714 CB 0.797 8 residues pruned to eliminate duplicates Z: 8 8.289 1.933 0.677 0.543 0.857 0.571 CB 1.080 Z: 8 8.587 1.980 0.480 0.835 0.857 0.714 CB 0.967 28 residues pruned to eliminate duplicates Z: 6 6.038 1.740 0.090 0.725 1.000 0.600 CA 1.162 6 residues pruned to eliminate duplicates Z: 7 9.505 2.014 0.149 0.840 1.000 0.833 CB 1.251 7 residues pruned to eliminate duplicates Z: 12 10.174 1.925 0.448 0.688 1.000 0.636 CB 0.926 11 residues pruned to eliminate duplicates Z: 9 12.619 2.052 0.679 0.754 1.000 0.750 CB 1.032 15 residues pruned to eliminate duplicates Z: 11 10.944 1.909 0.692 0.593 0.900 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 13 9.116 1.887 0.594 0.520 0.917 0.417 CB 0.936 13 residues pruned to eliminate duplicates Z: 13 8.232 1.868 0.506 0.515 0.917 0.417 CB 0.908 13 residues pruned to eliminate duplicates Z: 8 6.117 2.077 0.413 0.520 0.571 0.143 CB 1.351 8 residues pruned to eliminate duplicates Z: 9 6.963 2.036 0.269 0.518 0.750 0.125 CB 1.248 9 residues pruned to eliminate duplicates Z: 9 6.750 2.044 0.213 0.530 0.750 0.375 CB 1.246 9 residues pruned to eliminate duplicates Z: 9 7.849 2.045 0.366 0.544 0.875 0.250 CB 1.088 9 residues pruned to eliminate duplicates Z: 34 24.174 2.068 0.695 0.543 0.848 0.364 CB 1.356 36 residues pruned to eliminate duplicates Z: 20 22.753 2.099 0.574 0.692 1.000 0.789 CB 1.326 20 residues pruned to eliminate duplicates Z: 10 12.583 2.309 0.423 0.401 0.889 0.333 CA 1.594 10 residues pruned to eliminate duplicates Z: 11 18.164 2.251 0.598 0.527 0.900 0.700 CA 1.728 11 residues pruned to eliminate duplicates Z: 11 15.773 2.044 0.624 0.516 1.000 0.500 N 1.479 11 residues pruned to eliminate duplicates Z: 18 15.460 2.200 0.326 0.594 0.882 0.588 CB 1.331 18 residues pruned to eliminate duplicates Z: 15 17.609 2.251 0.555 0.634 0.929 0.643 CB 1.277 15 residues pruned to eliminate duplicates Z: 16 13.398 2.015 0.585 0.422 0.800 0.533 CB 1.468 16 residues pruned to eliminate duplicates Z: 27 17.703 2.046 0.540 0.547 0.846 0.615 CB 1.244 27 residues pruned to eliminate duplicates Z: 24 21.143 2.149 0.513 0.598 0.826 0.522 CB 1.496 24 residues pruned to eliminate duplicates Z: 26 19.630 2.079 0.544 0.585 0.840 0.600 CB 1.341 26 residues pruned to eliminate duplicates Z: 28 18.657 2.062 0.619 0.565 0.778 0.593 CB 1.298 28 residues pruned to eliminate duplicates Z: 30 17.535 2.062 0.470 0.524 0.793 0.552 CB 1.323 30 residues pruned to eliminate duplicates Z: 28 19.509 2.063 0.595 0.542 0.815 0.556 CB 1.343 28 residues pruned to eliminate duplicates Z: 22 24.868 2.161 0.660 0.640 0.905 0.619 CB 1.466 22 residues pruned to eliminate duplicates Z: 24 17.597 2.089 0.514 0.593 0.739 0.652 CB 1.437 24 residues pruned to eliminate duplicates Z: 30 17.581 1.981 0.729 0.503 0.828 0.379 CB 1.148 30 residues pruned to eliminate duplicates Z: 13 16.626 1.993 0.601 0.742 1.000 0.583 CB 1.211 13 residues pruned to eliminate duplicates Z: 26 27.750 2.129 0.620 0.680 0.920 0.480 CB 1.483 26 residues pruned to eliminate duplicates Z: 25 25.238 2.032 0.738 0.640 0.917 0.708 CB 1.396 25 residues pruned to eliminate duplicates Z: 33 25.621 2.103 0.629 0.602 0.875 0.469 CB 1.371 33 residues pruned to eliminate duplicates Z: 33 21.630 2.043 0.551 0.488 0.875 0.500 CB 1.396 33 residues pruned to eliminate duplicates Z: 6 8.281 1.812 0.610 0.456 1.000 0.800 CB 1.328 6 residues pruned to eliminate duplicates Z: 11 19.401 2.088 0.518 0.711 1.000 0.600 CB 1.599 11 residues pruned to eliminate duplicates Z: 12 14.672 2.093 0.250 0.855 1.000 0.818 CB 1.248 12 residues pruned to eliminate duplicates Z: 9 12.394 2.184 0.528 0.581 0.875 0.625 CB 1.387 9 residues pruned to eliminate duplicates Z: 17 8.459 2.069 0.345 0.377 0.750 0.438 CB 1.155 17 residues pruned to eliminate duplicates Z: 15 11.528 2.168 0.304 0.642 0.714 0.571 CB 1.336 15 residues pruned to eliminate duplicates Z: 14 17.664 2.282 0.297 0.714 0.846 0.692 CB 1.612 14 residues pruned to eliminate duplicates Z: 14 17.558 2.309 0.461 0.706 0.846 0.692 CB 1.414 14 residues pruned to eliminate duplicates Z: 15 16.883 2.252 0.556 0.650 0.857 0.571 CB 1.306 15 residues pruned to eliminate duplicates Z: 14 18.269 2.257 0.454 0.692 0.846 0.692 CB 1.530 14 residues pruned to eliminate duplicates Z: 11 24.438 2.385 0.641 0.758 1.000 0.800 CB 1.569 11 residues pruned to eliminate duplicates Z: 13 19.316 2.204 0.734 0.642 0.917 0.417 CB 1.393 13 residues pruned to eliminate duplicates Z: 20 21.980 2.120 0.441 0.783 0.895 0.632 CB 1.437 20 residues pruned to eliminate duplicates Z: 18 24.182 2.226 0.562 0.767 0.882 0.647 CB 1.510 18 residues pruned to eliminate duplicates Z: 22 24.356 2.183 0.656 0.726 0.905 0.667 CB 1.326 22 residues pruned to eliminate duplicates Z: 23 28.500 2.011 0.930 0.833 0.909 0.727 CB 1.292 22 residues pruned to eliminate duplicates Z: 24 27.456 1.974 0.724 0.848 0.957 0.652 CB 1.305 24 residues pruned to eliminate duplicates Z: 19 21.956 2.151 0.672 0.739 0.889 0.444 CB 1.307 19 residues pruned to eliminate duplicates Z: 20 23.371 2.162 0.694 0.742 0.895 0.368 CB 1.318 20 residues pruned to eliminate duplicates Z: 19 17.397 2.184 0.698 0.637 0.833 0.556 CB 1.167 19 residues pruned to eliminate duplicates Z: 18 19.406 2.072 0.744 0.582 0.941 0.471 CB 1.280 18 residues pruned to eliminate duplicates Z: 8 7.585 1.581 0.570 0.514 1.000 0.286 CB 1.140 Z: 6 5.526 1.668 0.105 0.642 1.000 0.000 CB 1.174 6 residues pruned to eliminate duplicates Z: 7 7.122 1.563 0.323 0.692 1.000 0.667 N 1.179 7 residues pruned to eliminate duplicates Z: 6 5.855 1.700 0.305 0.673 0.800 0.600 CB 1.257 6 residues pruned to eliminate duplicates Z: 7 6.817 2.137 0.425 0.397 0.833 0.500 CB 1.222 7 residues pruned to eliminate duplicates Z: 8 12.682 2.159 0.778 0.421 1.000 0.429 CB 1.355 12 residues pruned to eliminate duplicates Z: 8 10.674 1.791 0.434 0.607 1.000 0.286 CB 1.419 8 residues pruned to eliminate duplicates Z: 9 6.131 2.028 0.576 0.391 0.750 0.375 CB 1.015 9 residues pruned to eliminate duplicates Z: 10 10.107 2.056 0.636 0.468 0.889 0.333 CB 1.164 8 residues pruned to eliminate duplicates Z: 16 10.485 1.890 0.491 0.660 0.867 0.467 CB 0.956 16 residues pruned to eliminate duplicates Z: 18 9.059 1.914 0.168 0.496 0.882 0.353 CB 1.119 18 residues pruned to eliminate duplicates Z: 9 5.460 1.831 0.830 0.386 0.750 0.125 CB 0.867 9 residues pruned to eliminate duplicates Z: 8 4.527 1.982 0.617 0.534 0.714 0.429 CB 0.723 8 residues pruned to eliminate duplicates Z: 14 7.460 1.904 0.313 0.643 0.615 0.385 CB 1.177 14 residues pruned to eliminate duplicates Z: 14 10.161 2.002 0.370 0.587 0.769 0.385 CB 1.228 14 residues pruned to eliminate duplicates Z: 10 6.614 2.036 0.024 0.549 0.778 0.444 CB 1.296 10 residues pruned to eliminate duplicates Z: 14 8.052 1.860 0.192 0.509 0.846 0.308 CB 1.180 14 residues pruned to eliminate duplicates Z: 15 10.134 2.091 0.367 0.462 0.786 0.357 CB 1.254 15 residues pruned to eliminate duplicates Z: 13 9.548 2.027 0.098 0.613 0.750 0.250 CB 1.482 13 residues pruned to eliminate duplicates Z: 16 9.790 1.969 0.331 0.484 0.733 0.333 CB 1.336 16 residues pruned to eliminate duplicates Z: 21 14.304 1.988 0.314 0.596 0.850 0.400 CB 1.314 27 residues pruned to eliminate duplicates Z: 9 11.722 1.838 0.479 0.595 1.000 0.375 CB 1.392 9 residues pruned to eliminate duplicates Z: 17 16.941 2.012 0.459 0.611 0.938 0.438 CB 1.385 17 residues pruned to eliminate duplicates Z: 20 11.735 1.949 0.504 0.494 0.684 0.368 CB 1.350 20 residues pruned to eliminate duplicates Z: 13 9.283 1.840 0.599 0.504 0.750 0.667 CB 1.209 13 residues pruned to eliminate duplicates Z: 18 14.224 1.981 0.668 0.618 0.765 0.588 CB 1.222 18 residues pruned to eliminate duplicates Z: 15 6.790 1.891 0.190 0.338 0.786 0.214 CB 1.225 15 residues pruned to eliminate duplicates 269 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 12 E: 9 F: 10 G: 31 H: 6 I: 13 J: 20 K: 20 L: 15 M: 10 N: 35 O: 23 P: 8 Q: 10 R: 19 S: 8 CC for partial structure against native data = 16.39 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.564, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.646, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.696, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.761 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.679, Connect. = 0.766 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 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.145 2.332 0.124 0.527 1.000 0.667 CB 1.691 B: 15 9.450 1.905 0.441 0.282 0.786 0.357 O 1.498 11 residues pruned to eliminate duplicates C: 21 17.601 2.302 0.592 0.342 0.900 0.500 CB 1.417 D: 15 12.838 2.279 0.556 0.363 0.786 0.357 CB 1.428 14 residues pruned to eliminate duplicates E: 13 8.447 1.920 0.383 0.301 0.833 0.333 CB 1.375 11 residues pruned to eliminate duplicates F: 8 3.135 1.630 0.596 0.071 0.857 0.286 N 0.930 G: 20 14.801 2.197 0.588 0.377 0.895 0.368 CB 1.240 20 residues pruned to eliminate duplicates H: 23 24.102 2.104 0.371 0.866 0.955 0.818 CB 1.366 I: 9 14.313 2.038 0.334 0.781 1.000 0.750 CB 1.453 J: 12 6.501 1.830 0.646 0.725 0.636 0.545 CB 0.834 K: 16 18.189 2.001 0.555 0.762 1.000 0.733 CB 1.196 L: 6 3.338 1.819 -0.095 0.486 0.800 0.600 CB 1.150 M: 8 18.253 2.237 0.499 0.790 1.000 0.571 CB 1.594 N: 7 16.020 2.198 0.230 0.823 1.000 1.000 O 1.827 O: 19 24.169 2.029 0.442 0.819 1.000 0.778 CA 1.475 16 residues pruned to eliminate duplicates P: 23 28.555 2.123 0.560 0.821 0.955 0.909 CB 1.458 19 residues pruned to eliminate duplicates Q: 14 12.244 2.200 0.595 0.391 0.923 0.462 CB 1.177 14 residues pruned to eliminate duplicates R: 6 2.756 2.136 0.179 0.453 0.600 0.400 CB 0.856 S: 21 22.737 2.046 0.729 0.769 0.950 0.700 CB 1.192 21 residues pruned to eliminate duplicates T: 9 10.805 2.074 0.238 0.476 1.000 0.625 CB 1.524 U: 11 13.940 2.214 0.606 0.491 0.800 0.700 CB 1.564 8 residues pruned to eliminate duplicates V: 6 2.048 1.772 0.055 0.295 0.800 0.400 CB 0.770 W: 10 9.976 2.071 0.365 0.605 1.000 0.444 CB 1.064 X: 21 24.856 2.127 0.421 0.878 0.950 0.800 CB 1.406 21 residues pruned to eliminate duplicates Y: 24 21.626 2.005 0.419 0.845 1.000 0.783 CB 1.179 24 residues pruned to eliminate duplicates Z: 10 15.865 2.030 0.642 0.810 1.000 0.556 CB 1.211 8 residues pruned to eliminate duplicates Z: 10 13.233 2.260 0.558 0.600 0.778 0.667 CB 1.463 16 residues pruned to eliminate duplicates Z: 14 21.740 2.008 0.600 0.873 1.000 0.846 CB 1.367 14 residues pruned to eliminate duplicates Z: 8 6.448 1.833 0.154 0.806 1.000 0.571 CB 0.883 Z: 13 7.912 2.050 0.372 0.425 0.833 0.333 CB 1.053 13 residues pruned to eliminate duplicates Z: 9 6.348 1.857 0.278 0.693 1.000 0.500 CB 0.793 8 residues pruned to eliminate duplicates Z: 8 3.172 2.002 -0.102 0.359 0.714 0.286 CB 1.086 Z: 7 4.994 1.988 0.009 0.765 1.000 0.667 CB 0.803 Z: 12 7.703 2.013 -0.223 0.858 0.909 0.818 CB 1.204 12 residues pruned to eliminate duplicates Z: 11 9.382 2.185 0.192 0.539 0.800 0.700 CB 1.370 Z: 7 6.268 1.766 0.043 0.734 1.000 0.667 CB 1.126 Z: 8 5.955 2.104 0.038 0.496 1.000 0.571 CB 1.035 4 residues pruned to eliminate duplicates Z: 16 13.367 1.897 0.575 0.690 0.733 0.533 CB 1.323 7 residues pruned to eliminate duplicates Z: 7 11.398 2.234 0.229 0.491 1.000 0.500 CB 1.710 Z: 6 3.975 1.820 0.203 0.545 0.800 0.600 CB 0.972 Z: 8 7.793 1.926 0.450 0.771 1.000 0.571 CB 0.830 8 residues pruned to eliminate duplicates Z: 8 7.118 1.947 0.808 0.746 0.714 0.714 CB 0.859 Z: 25 23.976 1.951 0.616 0.816 1.000 0.667 CB 1.180 25 residues pruned to eliminate duplicates Z: 6 10.721 2.350 0.389 0.434 1.000 0.600 CB 1.573 6 residues pruned to eliminate duplicates Z: 6 3.263 1.528 0.342 0.460 0.600 0.400 N 1.236 Z: 6 5.299 1.663 0.142 0.857 0.800 0.800 CB 1.149 6 residues pruned to eliminate duplicates Z: 6 3.579 1.374 0.586 0.299 1.000 0.400 N 0.919 Z: 7 4.332 1.874 -0.183 0.642 1.000 0.667 CB 1.011 Z: 6 10.448 2.110 0.358 0.632 1.000 0.800 CB 1.440 6 residues pruned to eliminate duplicates Z: 24 18.941 1.891 0.608 0.766 0.913 0.609 CB 1.124 24 residues pruned to eliminate duplicates Z: 8 5.932 1.763 0.151 0.708 0.857 0.714 CB 1.067 8 residues pruned to eliminate duplicates Z: 6 4.754 1.939 0.061 0.394 1.000 0.600 CB 1.155 Z: 6 11.740 2.346 0.301 0.462 1.000 0.600 CB 1.788 Z: 6 3.746 1.976 0.112 0.469 0.800 0.600 CB 0.983 10 residues pruned to eliminate duplicates Z: 22 30.052 2.186 0.570 0.855 1.000 0.905 CB 1.410 23 residues pruned to eliminate duplicates Z: 19 20.157 2.131 0.395 0.762 1.000 0.611 CB 1.266 19 residues pruned to eliminate duplicates Z: 16 17.054 2.333 0.646 0.424 0.933 0.533 CB 1.330 18 residues pruned to eliminate duplicates Z: 13 10.051 1.909 0.430 0.583 0.917 0.667 CB 1.071 13 residues pruned to eliminate duplicates Z: 10 8.897 1.856 0.143 0.683 1.000 0.667 CB 1.182 10 residues pruned to eliminate duplicates Z: 11 9.939 1.873 0.501 0.554 0.800 0.600 CB 1.326 Z: 8 10.284 2.156 0.402 0.551 1.000 0.714 CB 1.223 9 residues pruned to eliminate duplicates Z: 6 5.578 1.804 0.288 0.385 1.000 0.600 N 1.214 Z: 10 10.114 1.996 0.379 0.795 1.000 0.778 CB 0.946 10 residues pruned to eliminate duplicates Z: 12 9.965 2.223 -0.036 0.435 0.909 0.545 CB 1.649 7 residues pruned to eliminate duplicates Z: 12 6.378 2.039 0.380 0.742 0.909 0.818 CB 0.606 12 residues pruned to eliminate duplicates Z: 20 17.687 1.832 0.581 0.818 0.947 0.842 CB 1.122 20 residues pruned to eliminate duplicates Z: 19 17.724 2.239 0.556 0.470 0.889 0.500 CB 1.391 19 residues pruned to eliminate duplicates Z: 12 8.655 1.635 0.510 0.666 0.818 0.727 CB 1.108 10 residues pruned to eliminate duplicates Z: 6 2.809 1.483 0.519 0.392 0.800 0.400 CB 0.781 Z: 8 7.288 2.059 0.052 0.587 1.000 0.714 CB 1.169 8 residues pruned to eliminate duplicates Z: 17 29.470 2.128 0.817 0.843 1.000 0.750 CB 1.419 17 residues pruned to eliminate duplicates Z: 10 10.131 2.088 0.401 0.811 1.000 0.778 CB 0.880 5 residues pruned to eliminate duplicates Z: 9 6.760 1.664 0.093 0.777 0.875 0.625 CB 1.176 Z: 9 8.502 1.918 0.390 0.736 0.750 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 6 2.764 1.818 0.028 0.658 0.800 0.600 CB 0.713 Z: 7 2.392 1.661 -0.004 0.335 0.667 0.500 CB 1.061 Z: 14 20.632 2.061 0.416 0.862 0.923 0.692 CB 1.560 14 residues pruned to eliminate duplicates Z: 6 8.532 2.147 0.155 0.864 1.000 1.000 CB 1.128 10 residues pruned to eliminate duplicates Z: 24 26.897 2.053 0.844 0.799 1.000 0.478 CB 1.141 24 residues pruned to eliminate duplicates Z: 11 9.830 1.797 0.116 0.734 0.900 0.700 CB 1.395 9 residues pruned to eliminate duplicates Z: 18 23.298 2.069 0.561 0.837 1.000 0.882 CB 1.308 18 residues pruned to eliminate duplicates Z: 22 26.651 2.138 0.554 0.797 1.000 0.619 CB 1.350 22 residues pruned to eliminate duplicates Z: 6 3.015 1.860 -0.260 0.343 1.000 0.200 CB 1.162 6 residues pruned to eliminate duplicates Z: 7 7.448 1.729 0.444 0.768 1.000 0.667 N 0.960 7 residues pruned to eliminate duplicates Z: 6 7.261 2.072 0.623 0.635 0.800 0.400 CB 1.064 Z: 8 7.045 1.936 0.162 0.490 0.857 0.429 CB 1.395 8 residues pruned to eliminate duplicates Z: 18 22.301 1.933 0.690 0.878 0.941 0.882 CB 1.277 18 residues pruned to eliminate duplicates Z: 14 11.400 1.940 0.275 0.829 0.923 0.538 CB 1.041 14 residues pruned to eliminate duplicates Z: 10 8.941 1.618 0.724 0.706 0.889 0.444 CB 0.996 Z: 8 5.764 1.451 0.882 0.555 0.857 0.571 O 0.882 Z: 11 9.918 1.856 0.201 0.680 0.900 0.400 CB 1.325 11 residues pruned to eliminate duplicates Z: 11 5.487 1.964 0.120 0.486 0.800 0.400 CB 1.000 11 residues pruned to eliminate duplicates Z: 12 12.238 1.851 0.728 0.822 0.818 0.545 CB 1.067 12 residues pruned to eliminate duplicates Z: 7 2.284 1.988 0.932 0.881 0.833 0.833 CB 0.211 Z: 13 7.286 1.729 0.335 0.382 0.667 0.417 CB 1.549 Z: 11 7.631 2.048 0.315 0.463 0.800 0.400 CB 1.163 10 residues pruned to eliminate duplicates Z: 9 9.823 1.784 0.359 0.689 0.875 0.500 O 1.376 9 residues pruned to eliminate duplicates Z: 18 7.433 1.987 0.350 0.318 0.706 0.235 CB 1.165 11 residues pruned to eliminate duplicates Z: 6 7.516 1.623 0.480 0.645 1.000 0.600 CB 1.221 Z: 15 20.553 2.125 0.531 0.839 1.000 0.643 CB 1.261 15 residues pruned to eliminate duplicates Z: 7 3.227 2.127 0.148 0.306 0.667 0.333 CB 1.004 10 1.793 1.587 0.274 0.321 0.556 0.333 N 0.649 ? Z: 12 9.987 2.005 0.045 0.833 0.909 0.727 CB 1.186 12 residues pruned to eliminate duplicates Z: 13 22.454 2.077 0.697 0.869 1.000 0.667 CB 1.343 13 residues pruned to eliminate duplicates Z: 10 8.371 1.799 0.427 0.745 0.778 0.667 CB 1.123 Z: 9 15.222 2.029 0.321 0.843 1.000 0.875 O 1.495 9 residues pruned to eliminate duplicates Z: 17 20.642 2.124 0.384 0.869 1.000 0.812 CB 1.282 17 residues pruned to eliminate duplicates Z: 6 2.267 1.554 -0.055 0.646 0.800 0.600 CB 0.753 Z: 9 11.371 2.071 0.487 0.808 0.875 0.625 CB 1.141 8 residues pruned to eliminate duplicates Z: 6 3.242 1.749 0.545 0.483 0.600 0.600 CB 0.910 6 residues pruned to eliminate duplicates Z: 9 3.998 1.879 -0.309 0.654 1.000 0.625 CB 0.943 6 residues pruned to eliminate duplicates Z: 8 8.115 1.525 0.453 0.782 0.857 0.714 CB 1.260 Z: 13 20.970 1.961 0.838 0.887 1.000 0.833 CB 1.211 13 residues pruned to eliminate duplicates Z: 16 10.073 1.967 0.533 0.391 0.867 0.533 CB 1.117 13 residues pruned to eliminate duplicates Z: 7 15.928 2.050 1.136 0.828 1.000 0.667 CB 1.118 7 residues pruned to eliminate duplicates Z: 23 26.917 2.156 0.616 0.745 1.000 0.818 CB 1.323 23 residues pruned to eliminate duplicates 7 1.210 1.193 0.318 0.283 0.833 0.500 CB 0.482 ? Z: 12 4.959 1.766 0.336 0.324 0.818 0.727 CB 0.940 6 residues pruned to eliminate duplicates Z: 6 3.995 1.837 0.073 0.598 0.800 0.600 CB 1.032 Z: 9 5.332 1.732 0.357 0.474 0.750 0.500 CB 1.098 Z: 10 5.386 1.998 0.392 0.684 0.556 0.444 CB 0.982 10 residues pruned to eliminate duplicates Z: 10 5.824 1.763 0.299 0.736 1.000 0.889 CB 0.686 Z: 12 8.895 1.766 0.363 0.552 0.909 0.273 CB 1.165 Z: 10 10.403 1.997 0.446 0.748 0.889 0.444 CB 1.083 6 residues pruned to eliminate duplicates Z: 9 6.018 2.134 0.196 0.336 0.750 0.375 CB 1.330 9 residues pruned to eliminate duplicates Z: 30 19.077 2.056 0.575 0.442 0.931 0.517 CB 1.248 24 residues pruned to eliminate duplicates Z: 7 3.033 1.974 0.097 0.827 1.000 1.000 CB 0.431 Z: 8 9.421 2.286 0.468 0.541 0.857 0.571 CB 1.189 8 residues pruned to eliminate duplicates Z: 14 10.336 1.724 0.309 0.832 1.000 0.692 CB 0.953 7 residues pruned to eliminate duplicates Z: 12 7.782 1.998 0.131 0.500 0.909 0.455 CB 1.142 Z: 8 3.877 1.785 -0.205 0.507 1.000 0.429 CB 1.026 8 residues pruned to eliminate duplicates Z: 10 10.733 1.960 0.732 0.873 1.000 0.667 CB 0.767 8 residues pruned to eliminate duplicates Z: 7 5.174 1.695 0.345 0.408 1.000 0.667 CB 1.021 Z: 10 6.525 1.768 0.554 0.818 0.556 0.444 CB 1.081 10 residues pruned to eliminate duplicates Z: 7 5.946 1.975 0.461 0.841 0.833 0.833 CB 0.753 Z: 6 9.487 2.039 0.163 0.654 1.000 1.000 N 1.550 6 residues pruned to eliminate duplicates Z: 8 5.869 2.072 0.225 0.463 0.857 0.429 CB 1.058 8 residues pruned to eliminate duplicates Z: 9 7.468 1.855 0.173 0.415 1.000 0.375 CB 1.326 8 residues pruned to eliminate duplicates Z: 10 5.706 1.895 0.156 0.466 0.778 0.667 CB 1.156 13 residues pruned to eliminate duplicates Z: 8 4.798 1.768 0.482 0.373 0.714 0.571 N 1.110 Z: 8 2.293 1.788 0.439 0.758 0.857 0.714 CB 0.312 5 residues pruned to eliminate duplicates Z: 7 3.803 1.850 0.006 0.789 1.000 0.833 CB 0.647 Z: 6 2.804 1.570 0.025 0.332 1.000 0.400 CB 0.936 6 1.997 1.356 0.108 0.377 0.600 0.600 CB 1.129 ? Z: 6 9.899 2.132 0.317 0.576 1.000 0.400 CB 1.465 6 1.859 1.244 0.358 0.272 0.800 0.400 CB 0.797 ? Z: 8 11.791 1.953 0.466 0.825 1.000 0.571 CB 1.175 8 residues pruned to eliminate duplicates Z: 8 5.310 1.867 0.557 0.342 0.714 0.143 CB 1.148 8 residues pruned to eliminate duplicates Z: 7 5.596 2.022 0.155 0.517 0.833 0.500 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 7.716 1.507 0.314 0.785 1.000 0.833 CA 1.238 7 residues pruned to eliminate duplicates Z: 15 10.970 1.953 0.390 0.426 0.929 0.500 CB 1.256 Z: 6 4.100 1.622 0.317 0.328 0.800 0.400 CB 1.295 8 1.809 1.790 0.355 0.284 0.571 0.286 CB 0.629 ? Z: 9 8.608 1.863 0.519 0.473 0.875 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 8 4.074 1.602 0.577 0.322 1.000 0.714 N 0.741 Z: 8 2.258 1.495 0.398 0.392 0.571 0.286 N 0.801 Z: 11 6.444 1.712 0.342 0.456 0.800 0.600 CB 1.160 10 residues pruned to eliminate duplicates Z: 23 18.504 1.993 0.588 0.835 0.955 0.591 CB 0.978 23 residues pruned to eliminate duplicates Z: 13 8.825 2.205 0.362 0.395 0.833 0.583 CB 1.137 Z: 6 3.675 1.505 0.240 0.360 0.800 0.400 O 1.280 Z: 12 8.377 1.877 0.640 0.441 0.727 0.364 CB 1.198 9 residues pruned to eliminate duplicates Z: 23 27.261 2.145 0.808 0.785 0.909 0.591 CB 1.283 23 residues pruned to eliminate duplicates Z: 12 5.283 1.788 0.192 0.689 0.727 0.455 CB 0.864 12 residues pruned to eliminate duplicates Z: 6 4.365 1.561 0.231 0.649 0.800 0.400 CB 1.105 Z: 8 4.219 1.982 -0.191 0.394 1.000 0.571 CB 1.112 7 residues pruned to eliminate duplicates Z: 11 3.306 1.673 0.280 0.194 0.600 0.300 CB 1.173 Z: 9 4.869 1.543 0.517 0.445 0.750 0.500 CB 1.037 Z: 13 7.008 1.980 0.103 0.440 0.833 0.500 CB 1.182 6 1.206 1.176 0.249 0.559 0.800 0.400 N 0.434 ? Z: 6 3.748 1.238 0.450 0.775 1.000 1.000 CB 0.733 Z: 6 2.742 1.534 0.589 0.463 0.800 0.600 CB 0.653 Z: 8 12.343 1.967 0.698 0.820 1.000 0.714 N 1.058 9 residues pruned to eliminate duplicates Z: 14 6.481 1.715 0.401 0.567 0.846 0.308 CB 0.828 14 residues pruned to eliminate duplicates Z: 8 5.084 1.702 0.010 0.594 1.000 0.571 CB 1.022 Z: 6 3.888 1.479 0.596 0.449 0.800 0.600 CB 0.970 Z: 6 2.583 1.725 0.060 0.295 0.800 0.600 CB 0.993 Z: 8 21.134 2.173 0.995 0.692 1.000 0.571 CB 1.546 8 residues pruned to eliminate duplicates Z: 7 7.030 1.820 0.538 0.569 0.833 0.500 CB 1.151 Z: 6 4.161 1.970 0.073 0.282 0.800 0.400 CB 1.407 6 residues pruned to eliminate duplicates Z: 6 3.373 1.552 0.463 0.666 1.000 0.600 CB 0.570 Z: 7 6.361 1.949 0.310 0.695 0.833 0.833 CB 1.021 7 residues pruned to eliminate duplicates Z: 9 7.493 1.922 0.743 0.786 1.000 0.875 CB 0.615 9 residues pruned to eliminate duplicates Z: 13 14.319 1.989 0.365 0.600 1.000 0.583 CB 1.384 14 residues pruned to eliminate duplicates Z: 9 8.774 2.081 0.152 0.725 1.000 0.625 CB 1.056 9 residues pruned to eliminate duplicates Z: 9 4.912 1.732 0.319 0.522 0.875 0.625 CB 0.850 10 residues pruned to eliminate duplicates Z: 8 2.195 1.475 0.269 0.259 0.714 0.286 N 0.817 Z: 8 4.976 1.449 0.891 0.292 0.714 0.429 N 1.213 Z: 15 12.428 2.049 0.383 0.616 0.857 0.714 CB 1.225 15 residues pruned to eliminate duplicates Z: 8 5.366 1.644 0.354 0.822 0.714 0.714 CB 0.965 9 residues pruned to eliminate duplicates Z: 13 5.981 2.053 0.362 0.331 0.667 0.417 CB 1.115 13 residues pruned to eliminate duplicates Z: 6 2.850 1.526 0.325 0.535 0.600 0.400 CB 1.015 Z: 8 3.016 1.300 0.150 0.446 0.857 0.571 CB 0.940 Z: 6 2.433 1.385 0.191 0.408 0.800 0.600 CB 0.908 Z: 19 12.470 2.008 0.446 0.512 0.889 0.500 CB 1.125 19 residues pruned to eliminate duplicates Z: 6 4.054 1.953 0.081 0.563 0.800 0.200 CB 1.010 Z: 6 4.342 1.611 -0.025 0.596 0.800 0.600 CB 1.410 Z: 6 3.484 1.734 -0.313 0.669 0.800 0.600 C 1.399 Z: 14 7.523 1.399 0.404 0.534 0.923 0.385 O 1.113 Z: 15 10.972 1.878 0.581 0.480 1.000 0.500 CB 1.008 16 residues pruned to eliminate duplicates Z: 15 9.712 1.889 0.386 0.464 0.786 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 22 9.178 1.879 0.434 0.293 0.762 0.333 CB 1.229 21 residues pruned to eliminate duplicates Z: 6 4.728 1.346 0.301 0.749 1.000 0.600 CB 0.967 Z: 6 7.214 1.995 0.601 0.567 0.800 0.800 N 1.184 6 residues pruned to eliminate duplicates Z: 9 4.965 1.671 0.125 0.429 0.875 0.375 CB 1.148 Using tripeptides from previous cycle as seeds Z: 6 6.785 2.112 0.758 0.540 0.800 0.400 CB 0.982 11 residues pruned to eliminate duplicates Z: 7 4.253 1.652 0.301 0.393 1.000 0.333 CB 0.905 8 residues pruned to eliminate duplicates Z: 10 17.151 2.055 0.411 0.748 1.000 0.556 CB 1.580 10 residues pruned to eliminate duplicates Z: 8 20.575 2.255 0.671 0.849 1.000 0.857 CB 1.529 10 residues pruned to eliminate duplicates Z: 9 13.997 2.175 0.149 0.806 1.000 1.000 CB 1.516 9 residues pruned to eliminate duplicates Z: 9 12.840 2.022 0.325 0.786 1.000 0.625 CB 1.318 9 residues pruned to eliminate duplicates Z: 10 15.976 2.095 0.853 0.726 0.889 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 10 17.201 2.183 0.562 0.759 0.889 0.556 CB 1.502 9 residues pruned to eliminate duplicates Z: 6 4.865 1.968 0.381 0.399 0.800 0.000 CB 1.113 6 residues pruned to eliminate duplicates Z: 9 6.561 1.966 0.234 0.381 0.875 0.500 CB 1.241 9 residues pruned to eliminate duplicates Z: 8 7.932 2.090 0.254 0.431 1.000 0.429 CB 1.228 8 residues pruned to eliminate duplicates Z: 9 11.203 2.097 0.385 0.450 1.000 0.375 CB 1.435 9 residues pruned to eliminate duplicates Z: 10 9.454 2.004 0.287 0.451 0.889 0.444 CB 1.445 10 residues pruned to eliminate duplicates Z: 26 7.187 1.740 0.240 0.363 0.800 0.440 CB 0.965 20 residues pruned to eliminate duplicates Z: 10 10.670 1.743 0.602 0.710 1.000 0.444 CB 1.053 10 residues pruned to eliminate duplicates Z: 10 8.948 1.759 0.359 0.691 1.000 0.556 CB 1.048 10 residues pruned to eliminate duplicates Z: 10 9.911 1.711 0.473 0.706 1.000 0.444 CB 1.086 10 residues pruned to eliminate duplicates Z: 10 9.229 1.731 0.379 0.621 1.000 0.333 CB 1.149 10 residues pruned to eliminate duplicates Z: 9 8.392 1.813 0.227 0.707 0.875 0.500 CB 1.262 9 residues pruned to eliminate duplicates Z: 9 7.682 1.812 0.172 0.672 0.875 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 8 8.552 1.854 0.409 0.631 0.857 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 11 12.466 2.332 0.386 0.726 0.800 0.700 CB 1.244 24 residues pruned to eliminate duplicates Z: 15 10.098 2.022 0.566 0.567 0.786 0.500 CB 1.017 12 residues pruned to eliminate duplicates Z: 24 18.474 2.351 0.545 0.515 0.957 0.652 CB 1.092 24 residues pruned to eliminate duplicates Z: 25 23.679 2.336 0.611 0.502 1.000 0.542 CB 1.282 25 residues pruned to eliminate duplicates Z: 11 17.691 2.267 0.893 0.717 0.900 0.700 CB 1.190 11 residues pruned to eliminate duplicates Z: 24 20.262 2.373 0.525 0.527 0.957 0.609 CB 1.188 24 residues pruned to eliminate duplicates Z: 22 12.029 2.170 0.560 0.374 0.952 0.429 CB 0.931 22 residues pruned to eliminate duplicates Z: 10 4.913 2.185 0.733 0.273 0.556 0.333 CB 1.007 10 residues pruned to eliminate duplicates Z: 23 22.221 2.351 0.537 0.531 0.955 0.682 CB 1.333 23 residues pruned to eliminate duplicates Z: 21 17.798 2.297 0.504 0.387 0.900 0.500 CB 1.443 21 residues pruned to eliminate duplicates Z: 21 14.488 2.225 0.424 0.444 0.750 0.350 CB 1.445 21 residues pruned to eliminate duplicates Z: 20 10.907 2.253 0.310 0.433 0.842 0.579 CB 1.080 20 residues pruned to eliminate duplicates Z: 18 18.399 2.376 0.522 0.410 0.941 0.529 CB 1.441 18 residues pruned to eliminate duplicates Z: 25 13.672 2.091 0.473 0.341 0.875 0.333 CB 1.231 25 residues pruned to eliminate duplicates Z: 22 13.386 2.338 0.403 0.302 0.857 0.381 CB 1.295 22 residues pruned to eliminate duplicates Z: 25 17.498 2.278 0.524 0.401 0.833 0.417 CB 1.371 25 residues pruned to eliminate duplicates Z: 24 15.740 2.314 0.466 0.401 0.826 0.565 CB 1.301 24 residues pruned to eliminate duplicates Z: 12 15.564 2.438 0.527 0.306 1.000 0.545 CB 1.564 12 residues pruned to eliminate duplicates Z: 21 12.217 2.240 0.568 0.291 0.900 0.400 CB 1.092 21 residues pruned to eliminate duplicates Z: 19 14.394 2.354 0.498 0.318 0.889 0.556 CB 1.323 19 residues pruned to eliminate duplicates Z: 24 21.035 2.341 0.669 0.424 0.913 0.565 CB 1.330 24 residues pruned to eliminate duplicates Z: 9 6.399 1.771 0.056 0.456 1.000 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 8 8.347 1.810 0.558 0.709 0.857 0.429 N 1.080 7 residues pruned to eliminate duplicates Z: 7 8.918 1.967 0.277 0.729 0.833 0.667 N 1.416 7 residues pruned to eliminate duplicates Z: 6 10.285 2.143 0.447 0.512 0.800 0.400 N 1.833 6 residues pruned to eliminate duplicates Z: 6 4.286 2.128 0.307 0.599 0.400 0.400 N 1.567 6 residues pruned to eliminate duplicates Z: 13 9.436 1.812 0.381 0.507 0.833 0.333 CB 1.297 9 residues pruned to eliminate duplicates Z: 13 10.466 1.482 0.532 0.750 1.000 0.500 N 1.064 13 residues pruned to eliminate duplicates Z: 12 10.442 1.845 0.250 0.574 0.909 0.364 CB 1.398 12 residues pruned to eliminate duplicates Z: 10 11.098 1.954 0.119 0.656 1.000 0.333 CB 1.463 10 residues pruned to eliminate duplicates Z: 10 9.179 1.972 0.189 0.501 1.000 0.111 CB 1.303 8 residues pruned to eliminate duplicates Z: 14 13.122 1.644 0.688 0.630 0.923 0.385 CB 1.257 16 residues pruned to eliminate duplicates Z: 9 11.082 1.931 0.130 0.714 1.000 0.375 CB 1.478 9 residues pruned to eliminate duplicates Z: 10 9.252 1.937 0.138 0.490 1.000 0.111 CB 1.414 10 residues pruned to eliminate duplicates Z: 13 7.428 1.890 0.006 0.476 0.917 0.083 CB 1.261 13 residues pruned to eliminate duplicates Z: 10 7.540 1.961 -0.054 0.519 1.000 0.333 CB 1.329 10 residues pruned to eliminate duplicates Z: 8 6.380 1.990 0.239 0.421 0.714 0.143 CB 1.488 8 residues pruned to eliminate duplicates Z: 12 8.209 1.868 0.553 0.552 0.818 0.273 CB 0.990 12 residues pruned to eliminate duplicates Z: 11 6.832 1.830 0.387 0.487 0.800 0.200 N 1.078 Z: 10 7.521 1.804 0.791 0.543 0.778 0.222 CB 0.957 10 residues pruned to eliminate duplicates Z: 17 7.885 1.714 0.398 0.421 0.812 0.312 CB 1.100 28 residues pruned to eliminate duplicates Z: 8 4.058 1.651 0.461 0.297 0.857 0.143 CB 0.931 8 residues pruned to eliminate duplicates Z: 13 7.711 1.801 0.451 0.522 0.750 0.417 N 1.111 13 residues pruned to eliminate duplicates Z: 13 10.708 1.937 0.459 0.609 0.833 0.333 CB 1.184 14 residues pruned to eliminate duplicates Z: 15 9.333 1.783 0.325 0.749 0.786 0.500 CB 1.076 14 residues pruned to eliminate duplicates Z: 12 9.294 1.777 0.235 0.793 0.909 0.455 CB 1.086 12 residues pruned to eliminate duplicates Z: 20 8.843 1.791 0.460 0.448 0.737 0.316 CB 1.110 20 residues pruned to eliminate duplicates Z: 6 5.528 1.945 0.405 0.569 0.800 0.400 CB 1.058 6 residues pruned to eliminate duplicates Z: 16 9.916 1.885 0.531 0.508 0.733 0.333 CB 1.200 16 residues pruned to eliminate duplicates Z: 12 6.483 1.754 0.483 0.693 0.818 0.455 CB 0.770 12 residues pruned to eliminate duplicates Z: 12 8.501 1.678 0.658 0.618 1.000 0.545 CB 0.824 12 residues pruned to eliminate duplicates Z: 10 9.366 1.730 0.497 0.744 0.778 0.778 CB 1.247 10 residues pruned to eliminate duplicates Z: 18 8.146 1.715 0.098 0.781 0.824 0.647 CB 0.994 18 residues pruned to eliminate duplicates Z: 14 9.081 1.779 0.199 0.588 0.923 0.846 CB 1.175 14 residues pruned to eliminate duplicates Z: 12 12.201 2.026 0.356 0.507 0.909 0.455 CB 1.463 24 residues pruned to eliminate duplicates Z: 7 8.002 1.848 0.584 0.435 0.833 0.333 CB 1.433 Z: 7 4.129 1.707 0.018 0.301 0.833 0.167 CB 1.453 Z: 8 6.004 1.696 0.304 0.268 1.000 0.286 C 1.336 8 residues pruned to eliminate duplicates Z: 7 4.979 2.148 0.051 0.349 0.667 0.500 CB 1.591 7 residues pruned to eliminate duplicates Z: 11 5.286 2.049 0.002 0.313 0.900 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 10 7.934 2.243 0.089 0.349 1.000 0.333 CB 1.275 10 residues pruned to eliminate duplicates Z: 24 12.038 2.068 0.097 0.354 0.913 0.391 CB 1.419 40 residues pruned to eliminate duplicates Z: 7 10.935 2.292 0.165 0.465 1.000 0.500 CB 1.733 7 residues pruned to eliminate duplicates Z: 22 14.493 2.197 0.094 0.383 0.952 0.429 CB 1.565 24 residues pruned to eliminate duplicates Z: 8 10.512 2.049 0.473 0.421 1.000 0.714 N 1.429 8 residues pruned to eliminate duplicates Z: 8 6.933 1.877 0.733 0.338 0.857 0.429 N 1.122 8 residues pruned to eliminate duplicates Z: 14 10.566 2.126 0.202 0.495 0.923 0.615 CB 1.249 14 residues pruned to eliminate duplicates Z: 9 13.361 2.200 0.384 0.410 1.000 0.750 CB 1.705 9 residues pruned to eliminate duplicates Z: 13 12.382 2.149 0.297 0.481 1.000 0.667 CB 1.307 13 residues pruned to eliminate duplicates Z: 14 10.698 2.134 0.361 0.585 0.769 0.692 CB 1.224 14 residues pruned to eliminate duplicates Z: 9 12.143 2.143 0.280 0.779 1.000 0.750 CB 1.223 9 residues pruned to eliminate duplicates Z: 14 16.854 2.166 0.442 0.559 1.000 0.692 CB 1.414 15 residues pruned to eliminate duplicates Z: 9 11.390 2.019 0.620 0.733 1.000 0.625 CB 0.999 8 residues pruned to eliminate duplicates Z: 10 14.426 1.875 0.696 0.611 1.000 0.222 CB 1.361 11 residues pruned to eliminate duplicates Z: 9 12.441 1.856 0.611 0.639 1.000 0.625 CB 1.291 9 residues pruned to eliminate duplicates Z: 9 10.587 2.003 0.562 0.774 1.000 0.750 CB 0.940 17 residues pruned to eliminate duplicates Z: 9 12.347 2.003 0.768 0.786 1.000 0.750 CB 0.958 9 residues pruned to eliminate duplicates Z: 12 10.754 1.870 0.500 0.644 0.818 0.818 CB 1.235 12 residues pruned to eliminate duplicates Z: 11 10.930 1.932 0.706 0.626 0.900 0.800 CB 1.035 11 residues pruned to eliminate duplicates Z: 10 13.072 2.007 0.512 0.739 1.000 0.556 CB 1.158 10 residues pruned to eliminate duplicates Z: 8 4.705 1.944 0.436 0.338 0.571 0.286 CB 1.330 8 residues pruned to eliminate duplicates Z: 9 3.157 1.676 0.160 0.247 0.875 0.375 CB 0.878 9 residues pruned to eliminate duplicates Z: 10 12.659 2.124 0.512 0.622 0.889 0.556 CB 1.317 10 residues pruned to eliminate duplicates Z: 25 17.382 2.054 0.547 0.390 0.917 0.333 CB 1.368 25 residues pruned to eliminate duplicates Z: 19 10.165 1.899 0.183 0.499 0.833 0.278 CB 1.280 19 residues pruned to eliminate duplicates Z: 11 8.693 1.995 0.431 0.479 0.700 0.300 CB 1.406 11 residues pruned to eliminate duplicates Z: 23 14.578 2.042 0.590 0.416 0.682 0.273 CB 1.534 23 residues pruned to eliminate duplicates Z: 22 14.371 2.097 0.344 0.428 0.762 0.333 CB 1.574 22 residues pruned to eliminate duplicates Z: 34 21.515 2.090 0.553 0.500 0.818 0.424 CB 1.410 34 residues pruned to eliminate duplicates Z: 23 14.453 2.011 0.349 0.470 0.864 0.318 CB 1.355 23 residues pruned to eliminate duplicates Z: 31 21.905 2.092 0.652 0.523 0.833 0.400 CB 1.357 31 residues pruned to eliminate duplicates Z: 25 28.600 2.094 0.535 0.744 1.000 0.667 CB 1.460 25 residues pruned to eliminate duplicates Z: 15 10.722 2.026 0.435 0.310 0.857 0.357 CB 1.420 15 residues pruned to eliminate duplicates Z: 14 12.915 2.235 0.406 0.379 0.846 0.538 CB 1.533 14 residues pruned to eliminate duplicates Z: 20 13.092 2.022 0.461 0.389 0.895 0.474 CB 1.279 20 residues pruned to eliminate duplicates Z: 11 15.077 2.220 0.484 0.426 0.900 0.400 CB 1.737 11 residues pruned to eliminate duplicates Z: 33 19.015 2.023 0.505 0.450 0.844 0.344 CB 1.377 33 residues pruned to eliminate duplicates Z: 27 16.287 2.092 0.569 0.473 0.808 0.385 CB 1.239 27 residues pruned to eliminate duplicates Z: 22 12.877 2.002 0.655 0.475 0.810 0.381 CB 1.075 22 residues pruned to eliminate duplicates Z: 20 29.697 2.179 0.840 0.675 1.000 0.632 CB 1.446 20 residues pruned to eliminate duplicates Z: 32 24.615 2.092 0.634 0.559 0.903 0.323 CB 1.352 32 residues pruned to eliminate duplicates Z: 9 16.551 2.077 0.905 0.769 0.875 0.625 CB 1.332 9 residues pruned to eliminate duplicates Z: 14 9.964 2.006 0.623 0.584 0.692 0.385 CB 1.131 14 residues pruned to eliminate duplicates Z: 31 16.370 2.072 0.625 0.516 0.733 0.367 CB 1.191 31 residues pruned to eliminate duplicates Z: 13 14.839 2.118 0.482 0.665 0.833 0.667 CB 1.406 13 residues pruned to eliminate duplicates Z: 32 18.463 1.959 0.637 0.456 0.839 0.419 CB 1.289 32 residues pruned to eliminate duplicates Z: 22 18.620 2.090 0.633 0.613 0.810 0.571 CB 1.320 22 residues pruned to eliminate duplicates Z: 16 22.266 2.037 1.010 0.694 0.933 0.600 CB 1.260 16 residues pruned to eliminate duplicates Z: 26 29.712 2.111 0.791 0.635 1.000 0.520 CB 1.385 26 residues pruned to eliminate duplicates Z: 17 17.674 2.044 0.947 0.718 0.812 0.438 CB 1.122 17 residues pruned to eliminate duplicates Z: 14 15.832 1.950 0.744 0.679 0.769 0.462 CB 1.423 14 residues pruned to eliminate duplicates Z: 14 18.359 2.053 0.883 0.636 0.923 0.231 CB 1.256 14 residues pruned to eliminate duplicates Z: 34 17.813 2.038 0.607 0.503 0.727 0.485 CB 1.298 34 residues pruned to eliminate duplicates Z: 9 9.316 1.755 0.674 0.537 0.875 0.375 CB 1.236 9 residues pruned to eliminate duplicates Z: 16 11.850 1.976 0.571 0.609 0.867 0.667 CB 1.025 16 residues pruned to eliminate duplicates Z: 9 11.055 2.055 0.541 0.587 0.875 0.375 CB 1.298 9 residues pruned to eliminate duplicates Z: 17 13.464 2.068 0.164 0.691 0.875 0.625 CB 1.342 17 residues pruned to eliminate duplicates Z: 13 16.893 2.233 0.470 0.712 0.833 0.667 CB 1.471 13 residues pruned to eliminate duplicates Z: 20 17.590 2.129 0.472 0.683 0.789 0.579 CB 1.378 20 residues pruned to eliminate duplicates Z: 20 19.780 2.104 0.467 0.788 0.789 0.421 CB 1.446 20 residues pruned to eliminate duplicates Z: 21 17.243 1.938 0.638 0.622 0.800 0.600 CB 1.353 21 residues pruned to eliminate duplicates Z: 15 17.316 2.030 0.570 0.758 0.929 0.571 CB 1.244 15 residues pruned to eliminate duplicates Z: 27 19.119 1.990 0.412 0.642 0.923 0.500 CB 1.266 27 residues pruned to eliminate duplicates Z: 16 18.065 2.086 0.478 0.691 0.867 0.600 N 1.465 16 residues pruned to eliminate duplicates Z: 24 23.509 2.064 0.509 0.784 0.957 0.565 CB 1.282 24 residues pruned to eliminate duplicates Z: 19 28.418 2.194 0.894 0.811 0.944 0.778 CB 1.301 19 residues pruned to eliminate duplicates Z: 21 15.741 2.011 0.614 0.603 0.850 0.600 CB 1.156 21 residues pruned to eliminate duplicates Z: 25 21.133 1.988 0.758 0.679 0.875 0.500 CB 1.197 25 residues pruned to eliminate duplicates Z: 25 28.000 2.049 0.680 0.754 1.000 0.667 CB 1.324 29 residues pruned to eliminate duplicates Z: 22 29.944 2.152 0.696 0.869 0.952 0.810 CB 1.373 24 residues pruned to eliminate duplicates Z: 23 27.391 2.121 0.705 0.869 1.000 0.636 CB 1.180 23 residues pruned to eliminate duplicates Z: 25 22.031 2.004 0.617 0.839 0.875 0.708 CB 1.184 25 residues pruned to eliminate duplicates Z: 9 8.658 1.979 0.501 0.566 0.875 0.875 CB 1.104 9 residues pruned to eliminate duplicates Z: 22 19.463 2.037 0.815 0.701 0.810 0.476 CB 1.181 22 residues pruned to eliminate duplicates Z: 8 10.133 1.811 0.306 0.707 1.000 0.571 CB 1.342 7 residues pruned to eliminate duplicates Z: 7 9.013 1.791 0.497 0.716 0.833 0.667 N 1.354 7 residues pruned to eliminate duplicates Z: 8 9.707 1.807 0.367 0.560 1.000 0.429 CB 1.400 9 residues pruned to eliminate duplicates Z: 7 11.366 1.819 0.553 0.715 1.000 0.500 CB 1.351 7 residues pruned to eliminate duplicates Z: 10 5.805 1.579 0.428 0.475 0.778 0.444 CB 1.131 10 residues pruned to eliminate duplicates Z: 8 8.181 1.697 0.441 0.551 1.000 0.286 N 1.204 8 residues pruned to eliminate duplicates Z: 8 7.852 2.169 0.213 0.396 1.000 0.286 CB 1.259 6 residues pruned to eliminate duplicates Z: 9 9.473 1.728 0.626 0.605 1.000 0.500 CB 1.079 8 residues pruned to eliminate duplicates Z: 6 7.087 2.235 0.210 0.467 0.800 0.400 CB 1.515 6 residues pruned to eliminate duplicates Z: 9 9.413 2.140 0.427 0.391 0.875 0.250 CB 1.399 8 residues pruned to eliminate duplicates Z: 6 6.874 2.044 0.174 0.618 0.800 0.400 CB 1.433 6 residues pruned to eliminate duplicates Z: 16 10.672 1.804 0.366 0.396 0.933 0.400 CB 1.338 10 residues pruned to eliminate duplicates Z: 8 5.073 1.943 -0.040 0.593 1.000 0.143 CB 0.940 8 residues pruned to eliminate duplicates Z: 19 17.083 1.996 0.337 0.724 0.944 0.556 CB 1.306 26 residues pruned to eliminate duplicates Z: 13 12.655 2.066 0.484 0.652 0.833 0.333 CB 1.241 13 residues pruned to eliminate duplicates Z: 11 8.738 2.035 0.546 0.689 0.800 0.700 CB 0.923 11 residues pruned to eliminate duplicates Z: 13 10.699 2.013 0.280 0.572 1.000 0.417 CB 1.118 13 residues pruned to eliminate duplicates Z: 12 13.581 2.083 0.527 0.537 0.818 0.545 CB 1.518 12 residues pruned to eliminate duplicates Z: 18 17.448 2.025 0.460 0.619 0.882 0.471 CB 1.450 16 residues pruned to eliminate duplicates Z: 18 16.078 2.105 0.458 0.629 0.882 0.353 CB 1.275 18 residues pruned to eliminate duplicates Z: 18 17.171 2.102 0.461 0.634 0.882 0.588 CB 1.355 18 residues pruned to eliminate duplicates Z: 17 14.035 2.054 0.507 0.555 0.875 0.500 CB 1.227 17 residues pruned to eliminate duplicates Z: 17 15.923 1.957 0.398 0.596 0.938 0.438 N 1.416 17 residues pruned to eliminate duplicates Z: 18 14.625 1.936 0.437 0.607 0.824 0.412 N 1.398 18 residues pruned to eliminate duplicates Z: 15 13.121 2.055 0.308 0.637 0.857 0.500 CB 1.339 15 residues pruned to eliminate duplicates Z: 19 13.232 1.928 0.449 0.589 0.833 0.556 N 1.230 19 residues pruned to eliminate duplicates Z: 13 12.810 1.969 0.538 0.505 0.917 0.667 CB 1.326 14 residues pruned to eliminate duplicates Z: 9 16.471 1.815 0.941 0.736 1.000 0.625 CB 1.337 10 residues pruned to eliminate duplicates Z: 9 9.765 1.739 0.387 0.854 1.000 0.625 CB 1.057 9 residues pruned to eliminate duplicates Z: 13 6.364 1.810 0.372 0.377 0.750 0.333 CB 1.124 13 residues pruned to eliminate duplicates Z: 16 6.393 1.965 0.366 0.296 0.800 0.200 CB 0.966 14 residues pruned to eliminate duplicates Z: 7 6.034 1.696 0.380 0.399 1.000 0.333 CB 1.171 7 residues pruned to eliminate duplicates Z: 19 5.555 1.995 0.213 0.244 0.778 0.278 CB 0.935 15 residues pruned to eliminate duplicates Z: 7 3.930 1.610 0.144 0.474 1.000 0.500 CB 0.894 277 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 6 E: 9 F: 34 G: 8 H: 15 I: 19 J: 20 K: 14 L: 10 M: 36 N: 25 O: 8 P: 9 Q: 19 R: 21 CC for partial structure against native data = 14.55 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.545, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.627, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.683, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.685, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.683, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.681, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.679, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3361 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 657 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 14.788 2.178 0.655 0.377 0.857 0.476 CB 1.191 B: 24 22.110 2.337 0.619 0.520 0.913 0.522 CB 1.308 22 residues pruned to eliminate duplicates C: 26 21.518 2.290 0.663 0.464 0.880 0.680 CB 1.333 24 residues pruned to eliminate duplicates D: 11 5.346 2.119 0.111 0.420 0.700 0.400 CB 1.115 E: 28 18.152 2.245 0.476 0.510 0.852 0.593 CB 1.225 28 residues pruned to eliminate duplicates F: 25 17.068 2.228 0.622 0.405 0.750 0.375 CB 1.421 25 residues pruned to eliminate duplicates G: 11 7.710 1.855 0.233 0.825 1.000 0.800 CB 0.805 H: 11 12.128 1.961 0.462 0.799 1.000 0.700 CB 1.029 I: 23 27.802 2.104 0.469 0.833 1.000 0.682 CB 1.439 J: 9 7.800 2.102 0.203 0.850 1.000 1.000 CB 0.808 K: 20 21.355 1.993 0.623 0.878 0.895 0.684 CB 1.229 11 residues pruned to eliminate duplicates L: 24 13.813 2.265 0.270 0.448 0.826 0.522 CB 1.279 24 residues pruned to eliminate duplicates M: 10 7.334 1.910 0.509 0.383 0.889 0.333 CB 1.080 N: 19 28.756 2.176 0.619 0.786 1.000 0.722 CB 1.497 18 residues pruned to eliminate duplicates O: 8 12.759 1.814 0.374 0.865 1.000 1.000 O 1.417 P: 15 10.876 1.920 0.189 0.421 0.857 0.429 CB 1.613 Q: 14 13.247 2.062 0.195 0.865 0.923 0.769 CB 1.183 14 residues pruned to eliminate duplicates R: 20 16.494 2.241 0.577 0.391 0.895 0.632 CB 1.342 20 residues pruned to eliminate duplicates S: 23 10.857 1.915 0.403 0.591 0.818 0.500 CB 0.965 11 residues pruned to eliminate duplicates T: 24 19.077 2.019 0.426 0.818 0.913 0.565 CB 1.148 24 residues pruned to eliminate duplicates U: 7 8.414 1.976 0.483 0.461 0.833 0.333 N 1.464 V: 9 5.038 2.006 0.204 0.749 1.000 0.750 CB 0.590 9 residues pruned to eliminate duplicates W: 23 28.090 2.135 0.574 0.837 1.000 0.773 CB 1.333 23 residues pruned to eliminate duplicates X: 10 12.176 2.191 -0.140 0.918 1.000 1.000 CB 1.520 10 residues pruned to eliminate duplicates Y: 15 6.182 1.873 0.273 0.329 0.786 0.429 CB 1.064 Z: 26 25.387 2.000 0.532 0.834 1.000 0.600 CB 1.243 20 residues pruned to eliminate duplicates Z: 17 14.207 2.292 0.123 0.491 0.875 0.562 CB 1.592 15 residues pruned to eliminate duplicates Z: 19 10.961 2.173 -0.018 0.406 0.833 0.556 CB 1.604 16 residues pruned to eliminate duplicates Z: 11 9.495 1.833 0.362 0.788 0.900 0.600 CB 1.037 Z: 7 4.957 1.708 0.256 0.454 0.833 0.500 N 1.187 7 residues pruned to eliminate duplicates Z: 18 25.470 2.119 0.548 0.855 0.941 0.765 CB 1.477 18 residues pruned to eliminate duplicates Z: 10 14.736 2.035 0.341 0.790 1.000 0.667 CB 1.395 Z: 14 8.330 1.952 0.188 0.501 0.846 0.769 CB 1.176 Z: 8 11.965 2.147 0.632 0.691 0.857 0.714 CB 1.264 13 residues pruned to eliminate duplicates Z: 6 4.801 1.645 0.660 0.371 0.800 0.400 N 1.129 Z: 10 15.930 2.151 0.266 0.839 1.000 0.889 CB 1.456 10 residues pruned to eliminate duplicates Z: 12 13.526 2.303 0.100 0.425 1.000 0.545 CB 1.739 12 residues pruned to eliminate duplicates Z: 8 9.398 2.096 0.535 0.557 0.714 0.429 CB 1.463 8 residues pruned to eliminate duplicates Z: 9 4.455 1.877 0.295 0.190 1.000 0.500 CB 0.940 Z: 8 10.904 1.852 0.868 0.803 1.000 0.857 CB 0.914 Z: 7 2.541 1.518 0.617 0.327 0.500 0.500 CB 1.023 Z: 9 6.946 1.863 0.103 0.656 0.875 0.500 CB 1.181 Z: 10 14.054 2.010 0.318 0.783 1.000 0.778 CB 1.378 10 residues pruned to eliminate duplicates Z: 24 26.868 2.063 0.781 0.844 0.957 0.739 CB 1.186 24 residues pruned to eliminate duplicates Z: 6 3.840 1.917 0.255 0.646 0.800 0.400 CB 0.778 Z: 10 9.342 1.876 0.301 0.416 1.000 0.556 N 1.393 Z: 7 4.685 1.672 0.104 0.478 1.000 0.500 CB 1.060 Z: 7 2.413 1.381 0.374 0.263 0.833 0.500 CB 0.817 Z: 11 4.369 1.594 0.234 0.678 0.700 0.600 CB 0.851 Z: 16 13.954 1.921 0.549 0.778 0.933 0.933 CB 1.015 16 residues pruned to eliminate duplicates Z: 8 5.933 1.710 0.453 0.555 0.857 0.714 CB 0.998 9 residues pruned to eliminate duplicates Z: 9 9.519 1.707 0.718 0.724 0.875 0.625 N 1.072 9 residues pruned to eliminate duplicates Z: 6 2.941 1.674 0.279 0.298 0.600 0.400 N 1.283 5 residues pruned to eliminate duplicates Z: 9 6.915 1.976 0.171 0.325 0.875 0.250 CB 1.463 7 residues pruned to eliminate duplicates Z: 7 8.785 1.904 0.124 0.747 1.000 0.833 CB 1.344 Z: 10 4.360 1.675 0.390 0.333 0.889 0.667 CB 0.842 10 residues pruned to eliminate duplicates Z: 10 5.567 1.691 0.185 0.300 0.889 0.556 CB 1.302 Z: 13 10.358 1.810 0.488 0.706 0.833 0.583 CB 1.105 13 residues pruned to eliminate duplicates Z: 6 4.864 1.773 -0.039 0.599 0.800 0.600 CB 1.451 Z: 25 21.851 2.025 0.389 0.798 1.000 0.833 CB 1.221 25 residues pruned to eliminate duplicates Z: 18 12.207 1.871 0.356 0.706 0.765 0.588 CB 1.265 19 residues pruned to eliminate duplicates Z: 10 8.444 1.905 0.210 0.468 1.000 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 10 11.364 2.005 0.161 0.776 0.889 0.444 CB 1.435 9 residues pruned to eliminate duplicates Z: 10 11.351 1.782 0.553 0.813 0.889 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 17 17.479 1.878 0.530 0.828 1.000 0.750 CB 1.146 17 residues pruned to eliminate duplicates Z: 7 8.805 2.188 0.502 0.517 0.833 0.333 CB 1.290 7 residues pruned to eliminate duplicates Z: 9 9.467 2.116 0.460 0.323 0.750 0.500 CB 1.755 9 residues pruned to eliminate duplicates Z: 26 24.896 2.019 0.725 0.747 0.880 0.680 CB 1.302 26 residues pruned to eliminate duplicates Z: 7 4.817 1.735 0.031 0.648 1.000 0.500 CB 0.958 Z: 12 17.647 2.105 0.516 0.818 0.909 0.636 CB 1.391 12 residues pruned to eliminate duplicates Z: 16 10.456 2.020 0.548 0.395 0.933 0.400 CB 1.034 16 residues pruned to eliminate duplicates Z: 11 7.579 2.005 0.413 0.415 0.800 0.500 CB 1.155 Z: 10 9.543 1.835 0.240 0.717 0.889 0.667 CB 1.292 Z: 20 15.518 2.318 0.168 0.445 0.842 0.421 CB 1.653 20 residues pruned to eliminate duplicates Z: 23 31.567 2.145 0.674 0.872 1.000 0.773 CB 1.366 24 residues pruned to eliminate duplicates Z: 8 19.223 2.231 0.638 0.800 1.000 0.857 CB 1.529 Z: 17 18.325 2.061 0.465 0.837 0.938 0.812 CB 1.210 17 residues pruned to eliminate duplicates Z: 13 9.686 1.971 0.479 0.439 0.750 0.500 CB 1.362 Z: 21 15.061 2.282 0.132 0.446 0.950 0.550 CB 1.450 21 residues pruned to eliminate duplicates Z: 6 3.534 1.822 0.171 0.371 0.600 0.600 N 1.418 Z: 10 10.660 2.188 1.022 0.816 1.000 0.778 CB 0.610 10 residues pruned to eliminate duplicates Z: 16 17.707 2.133 0.423 0.807 1.000 0.800 CB 1.152 16 residues pruned to eliminate duplicates Z: 8 7.539 1.757 0.355 0.671 0.714 0.571 CB 1.431 Z: 6 5.401 1.614 0.701 0.544 1.000 0.400 CB 0.842 Z: 28 15.061 1.992 0.435 0.388 0.926 0.481 CB 1.233 28 residues pruned to eliminate duplicates Z: 11 4.863 1.649 0.073 0.515 0.700 0.400 CB 1.223 10 residues pruned to eliminate duplicates Z: 23 29.095 2.161 0.577 0.815 0.955 0.773 CB 1.450 23 residues pruned to eliminate duplicates Z: 8 10.649 2.074 0.134 0.650 1.000 0.571 CB 1.487 8 residues pruned to eliminate duplicates Z: 10 9.762 1.922 0.132 0.735 0.889 0.556 O 1.362 10 residues pruned to eliminate duplicates Z: 6 7.190 1.986 0.661 0.471 0.800 0.400 CB 1.255 Z: 25 27.352 2.009 0.713 0.656 0.958 0.542 CB 1.464 23 residues pruned to eliminate duplicates Z: 15 6.591 1.580 0.429 0.670 0.857 0.643 CB 0.778 Z: 11 8.321 1.854 0.420 0.382 0.900 0.500 CB 1.259 11 residues pruned to eliminate duplicates Z: 7 7.656 1.975 0.878 0.695 1.000 0.167 CB 0.705 7 residues pruned to eliminate duplicates Z: 7 8.272 2.090 0.696 0.387 0.667 0.167 CB 1.610 Z: 10 8.082 1.692 0.394 0.730 0.889 0.778 CB 1.045 10 residues pruned to eliminate duplicates Z: 10 14.224 2.227 0.396 0.915 1.000 0.889 CB 1.077 10 residues pruned to eliminate duplicates Z: 22 15.605 2.286 0.660 0.303 0.857 0.571 CB 1.305 22 residues pruned to eliminate duplicates Z: 10 3.320 1.514 0.289 0.345 0.667 0.556 CB 1.007 Z: 6 7.663 1.694 0.997 0.676 0.800 0.600 CB 1.077 Z: 8 8.332 1.977 0.456 0.780 1.000 0.571 CB 0.854 8 residues pruned to eliminate duplicates Z: 9 10.359 1.874 0.201 0.803 0.875 0.625 CB 1.427 9 residues pruned to eliminate duplicates Z: 9 3.423 1.771 0.183 0.804 0.875 0.750 CB 0.506 9 residues pruned to eliminate duplicates Z: 17 9.088 1.904 0.409 0.873 0.938 0.875 CB 0.658 16 residues pruned to eliminate duplicates Z: 8 8.228 2.099 0.096 0.498 1.000 0.714 CB 1.354 7 residues pruned to eliminate duplicates Z: 10 9.039 2.020 0.411 0.831 0.889 0.889 CB 0.893 9 residues pruned to eliminate duplicates Z: 26 25.144 2.010 0.775 0.774 0.920 0.600 CB 1.202 26 residues pruned to eliminate duplicates Z: 11 12.899 1.953 0.314 0.789 0.900 0.800 CB 1.370 11 residues pruned to eliminate duplicates Z: 12 3.986 1.765 0.117 0.335 0.636 0.455 N 1.147 8 residues pruned to eliminate duplicates Z: 15 11.782 1.826 0.489 0.746 0.929 0.571 CB 1.001 Z: 21 13.340 2.077 0.335 0.562 0.900 0.550 CB 1.126 21 residues pruned to eliminate duplicates Z: 16 21.315 2.066 0.621 0.867 1.000 1.000 CB 1.203 16 residues pruned to eliminate duplicates Z: 9 5.995 1.993 0.179 0.738 0.875 0.500 CB 0.832 9 residues pruned to eliminate duplicates Z: 10 14.209 2.193 0.536 0.836 1.000 0.778 CB 1.053 10 residues pruned to eliminate duplicates Z: 12 10.231 1.968 0.242 0.485 0.909 0.636 CB 1.410 12 residues pruned to eliminate duplicates Z: 6 4.586 1.736 0.589 0.495 0.800 0.800 N 0.934 6 residues pruned to eliminate duplicates Z: 26 23.816 2.050 0.442 0.839 1.000 0.720 CB 1.203 26 residues pruned to eliminate duplicates Z: 6 7.249 1.796 0.641 0.752 1.000 0.800 CB 0.879 Z: 6 5.058 1.566 0.710 0.692 0.800 0.600 CA 0.887 Z: 21 26.206 2.069 0.901 0.888 0.950 0.650 CB 1.130 21 residues pruned to eliminate duplicates Z: 7 4.622 1.572 0.379 0.730 1.000 1.000 CB 0.708 Z: 14 15.463 2.074 0.470 0.777 0.846 0.615 CB 1.302 14 residues pruned to eliminate duplicates Z: 8 4.725 1.725 0.276 0.487 0.857 0.571 CB 0.959 Z: 8 3.968 1.767 0.212 0.440 0.714 0.714 CB 1.043 Z: 9 8.192 1.841 0.455 0.803 0.750 0.500 CB 1.106 Z: 26 25.208 2.025 0.647 0.830 0.960 0.760 CB 1.184 26 residues pruned to eliminate duplicates Z: 6 7.204 1.925 0.587 0.739 1.000 0.400 CB 0.851 5 residues pruned to eliminate duplicates Z: 8 5.189 1.738 0.280 0.513 0.857 0.429 CB 1.015 8 residues pruned to eliminate duplicates Z: 15 9.915 1.782 0.087 0.865 1.000 0.786 CB 1.003 14 residues pruned to eliminate duplicates Z: 15 8.305 2.115 0.413 0.603 0.714 0.571 CB 0.943 15 residues pruned to eliminate duplicates Z: 22 18.708 2.225 0.483 0.487 0.905 0.524 CB 1.386 22 residues pruned to eliminate duplicates Z: 7 3.505 1.440 0.361 0.612 0.833 0.667 O 0.788 Z: 9 11.321 2.096 0.213 0.702 0.875 0.500 CB 1.496 9 residues pruned to eliminate duplicates Z: 24 25.672 2.054 0.595 0.868 0.957 0.609 CB 1.248 24 residues pruned to eliminate duplicates Z: 14 4.647 1.814 0.097 0.287 0.769 0.385 CB 1.070 Z: 18 14.220 1.948 0.705 0.775 0.824 0.765 CB 0.989 19 residues pruned to eliminate duplicates Z: 6 3.224 1.678 0.097 0.521 0.800 0.600 N 0.959 Z: 15 9.340 2.005 0.425 0.862 0.929 0.857 CB 0.691 15 residues pruned to eliminate duplicates Z: 9 2.886 1.529 0.681 0.232 0.625 0.500 CB 0.868 Z: 9 8.505 1.724 0.445 0.704 0.875 0.625 CB 1.146 Z: 6 2.310 1.547 0.273 0.361 0.600 0.400 CB 1.016 Z: 14 11.307 2.152 0.348 0.338 0.923 0.385 CB 1.397 13 residues pruned to eliminate duplicates Z: 23 27.024 2.168 0.642 0.804 0.955 0.727 CB 1.300 23 residues pruned to eliminate duplicates Z: 9 11.150 2.008 0.388 0.549 1.000 0.625 CB 1.349 8 residues pruned to eliminate duplicates Z: 26 24.605 2.007 0.651 0.845 0.960 0.720 CB 1.151 26 residues pruned to eliminate duplicates Z: 7 6.002 2.044 0.177 0.394 0.833 0.667 CB 1.367 Z: 9 6.301 1.721 0.328 0.661 0.750 0.375 CB 1.120 9 residues pruned to eliminate duplicates Z: 6 4.205 2.102 0.693 0.650 0.800 0.400 CB 0.575 3 residues pruned to eliminate duplicates Z: 8 4.494 1.780 0.191 0.342 1.000 0.286 CB 0.952 Z: 18 9.742 1.846 0.538 0.572 0.941 0.588 CB 0.825 18 residues pruned to eliminate duplicates Z: 15 8.724 2.192 0.252 0.355 0.929 0.786 CB 1.069 15 residues pruned to eliminate duplicates Z: 7 6.941 1.750 0.568 0.494 0.833 0.667 CB 1.247 Z: 8 4.981 1.421 0.450 0.368 0.857 0.429 N 1.228 Z: 20 9.069 2.145 0.287 0.306 0.789 0.421 CB 1.183 20 residues pruned to eliminate duplicates Z: 11 13.558 1.903 0.697 0.578 0.900 0.800 N 1.369 9 residues pruned to eliminate duplicates Z: 7 3.127 1.756 0.303 0.866 1.000 0.833 CB 0.408 Z: 6 2.667 1.857 0.142 0.289 0.600 0.400 N 1.189 Z: 8 8.826 2.024 0.414 0.749 0.857 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 11 10.262 1.810 0.118 0.729 1.000 0.700 CB 1.306 10 residues pruned to eliminate duplicates Z: 6 4.261 1.442 0.338 0.808 0.800 0.800 CB 0.944 Z: 13 4.406 1.704 0.432 0.244 0.667 0.500 CB 1.051 Z: 9 13.798 2.120 0.555 0.570 1.000 0.500 CB 1.382 9 residues pruned to eliminate duplicates Z: 8 4.586 1.832 0.400 0.681 0.857 0.714 CB 0.668 Z: 6 6.929 1.826 0.173 0.604 1.000 0.400 CB 1.310 6 residues pruned to eliminate duplicates Z: 8 3.760 1.684 0.286 0.784 1.000 0.714 CB 0.511 Z: 10 4.032 1.759 0.317 0.301 0.667 0.333 CB 1.086 Z: 8 7.732 1.781 0.314 0.582 0.857 0.571 CB 1.347 8 residues pruned to eliminate duplicates 7 1.882 1.394 0.323 0.474 0.667 0.500 CB 0.642 ? Z: 9 4.449 1.995 -0.296 0.491 1.000 0.625 CB 1.131 Z: 7 3.719 1.763 -0.134 0.433 0.833 0.500 CB 1.279 Z: 10 12.676 2.043 0.180 0.779 1.000 0.778 O 1.371 10 residues pruned to eliminate duplicates Z: 12 5.041 1.561 0.084 0.358 0.909 0.364 CB 1.151 11 residues pruned to eliminate duplicates Z: 11 3.865 1.789 0.085 0.226 0.700 0.500 CB 1.239 11 residues pruned to eliminate duplicates Z: 6 2.638 1.421 0.116 0.290 1.000 0.600 CB 0.942 Z: 6 2.643 1.509 0.140 0.412 0.600 0.600 N 1.257 Z: 10 4.157 1.710 -0.098 0.464 0.778 0.444 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 4.576 1.567 0.249 0.494 1.000 0.800 CB 1.052 Z: 12 9.954 1.891 0.186 0.768 0.909 0.545 CB 1.161 13 residues pruned to eliminate duplicates Z: 8 6.135 1.526 0.872 0.689 0.714 0.429 N 0.956 Z: 7 4.062 1.647 0.489 0.285 0.833 0.500 CB 1.033 Z: 9 7.519 1.763 0.346 0.795 0.875 0.875 CB 0.988 9 residues pruned to eliminate duplicates Z: 8 8.369 1.775 0.379 0.608 0.857 0.714 CB 1.361 9 residues pruned to eliminate duplicates Z: 15 10.591 1.781 0.652 0.631 0.786 0.500 N 1.082 10 residues pruned to eliminate duplicates Z: 11 10.575 1.863 0.525 0.546 0.900 0.500 CB 1.250 Z: 34 15.768 1.994 0.288 0.535 0.788 0.455 CB 1.310 41 residues pruned to eliminate duplicates Z: 7 6.298 2.208 0.167 0.811 1.000 0.667 CB 0.762 7 residues pruned to eliminate duplicates Z: 12 12.690 1.744 0.390 0.817 0.909 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 12 7.081 1.636 0.424 0.385 0.909 0.545 CB 1.139 6 1.829 1.428 0.329 0.293 0.600 0.600 CB 0.906 ? Z: 21 14.473 1.896 0.487 0.562 0.850 0.500 CB 1.272 19 residues pruned to eliminate duplicates Z: 17 8.593 2.129 0.058 0.355 0.812 0.250 CB 1.373 17 residues pruned to eliminate duplicates Z: 16 8.154 1.953 0.759 0.388 0.733 0.467 CB 0.941 16 residues pruned to eliminate duplicates Z: 12 9.326 1.850 0.225 0.519 1.000 0.545 CB 1.218 7 residues pruned to eliminate duplicates Z: 8 5.886 1.727 0.001 0.671 0.857 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 13 8.375 1.832 0.335 0.538 0.917 0.500 CB 1.039 13 residues pruned to eliminate duplicates Z: 30 12.944 1.912 0.660 0.363 0.759 0.448 CB 1.157 30 residues pruned to eliminate duplicates Z: 9 12.769 1.903 0.396 0.862 0.875 0.875 O 1.426 8 residues pruned to eliminate duplicates Z: 7 12.090 1.943 0.527 0.856 1.000 0.833 CB 1.227 7 residues pruned to eliminate duplicates Z: 12 7.098 1.814 0.459 0.452 0.727 0.455 CB 1.168 12 residues pruned to eliminate duplicates Z: 18 24.863 2.123 0.733 0.805 1.000 0.824 CB 1.256 18 residues pruned to eliminate duplicates Z: 13 5.864 2.118 0.216 0.408 0.667 0.500 CB 1.086 6 1.358 1.132 0.212 0.365 0.800 0.600 O 0.639 ? Z: 13 9.015 1.945 0.640 0.596 0.833 0.667 CB 0.894 13 residues pruned to eliminate duplicates Z: 7 6.177 1.751 0.708 0.320 1.000 0.500 CB 1.028 Z: 6 2.203 1.310 0.169 0.291 0.800 0.800 CA 1.017 Z: 30 12.624 1.984 0.525 0.432 0.759 0.448 CB 1.095 30 residues pruned to eliminate duplicates Z: 14 9.111 2.037 0.436 0.354 0.846 0.231 N 1.196 14 residues pruned to eliminate duplicates 9 1.828 1.725 -0.248 0.194 0.875 0.625 CB 0.820 ? Z: 7 2.106 1.741 0.550 0.296 0.500 0.500 N 0.800 Z: 7 4.213 1.562 -0.089 0.482 0.833 0.500 O 1.476 Z: 11 10.645 1.986 0.319 0.462 1.000 0.600 CB 1.337 11 residues pruned to eliminate duplicates Z: 18 4.634 1.621 0.465 0.227 0.647 0.412 CB 1.006 18 residues pruned to eliminate duplicates 6 1.181 1.127 0.389 0.396 0.800 0.400 CB 0.471 ? Z: 7 2.253 1.435 0.366 0.362 0.833 0.500 CB 0.653 6 1.661 1.338 0.816 0.372 0.800 0.600 N 0.438 ? Z: 6 5.775 1.493 0.079 0.686 1.000 0.800 CA 1.351 Z: 7 2.494 1.212 0.722 0.460 0.667 0.667 CB 0.762 Z: 8 10.131 2.147 0.326 0.674 0.714 0.429 CB 1.603 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.168 1.704 0.003 0.488 1.000 0.500 N 1.293 9 residues pruned to eliminate duplicates Z: 11 4.878 1.633 0.092 0.420 0.800 0.500 CB 1.175 Z: 6 2.630 1.725 0.073 0.580 0.800 0.200 CB 0.736 6 residues pruned to eliminate duplicates Z: 11 9.947 1.896 0.362 0.424 0.900 0.400 N 1.465 9 residues pruned to eliminate duplicates Z: 6 5.530 2.085 0.353 0.257 0.800 0.600 CB 1.447 6 residues pruned to eliminate duplicates Z: 10 9.987 1.996 0.320 0.513 0.889 0.667 CB 1.404 10 residues pruned to eliminate duplicates Z: 10 12.918 1.995 0.564 0.555 1.000 0.667 CB 1.307 11 residues pruned to eliminate duplicates Z: 6 3.727 1.313 0.428 0.483 1.000 0.800 N 0.904 6 residues pruned to eliminate duplicates Z: 13 10.266 1.828 0.345 0.456 0.917 0.500 CB 1.376 13 residues pruned to eliminate duplicates Z: 8 7.390 1.782 0.337 0.477 1.000 0.571 CB 1.200 9 residues pruned to eliminate duplicates Z: 6 3.851 1.699 0.376 0.416 0.800 0.200 CB 1.005 Z: 8 19.224 2.338 0.518 0.782 1.000 0.857 CB 1.598 8 residues pruned to eliminate duplicates Z: 8 17.635 2.312 0.458 0.779 1.000 0.571 CB 1.547 8 residues pruned to eliminate duplicates Z: 9 18.208 2.280 0.604 0.754 1.000 0.625 CB 1.404 9 residues pruned to eliminate duplicates Z: 9 16.252 2.177 0.478 0.701 1.000 0.375 CB 1.487 9 residues pruned to eliminate duplicates Z: 11 10.620 2.069 0.498 0.543 0.900 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 9 12.007 2.180 0.644 0.779 1.000 0.500 CB 0.926 8 residues pruned to eliminate duplicates Z: 11 16.631 1.952 0.829 0.696 0.900 0.700 CB 1.368 10 residues pruned to eliminate duplicates Z: 7 10.806 2.198 0.443 0.658 1.000 0.333 CB 1.201 7 residues pruned to eliminate duplicates Z: 9 9.267 1.999 0.475 0.586 1.000 0.500 CB 1.023 9 residues pruned to eliminate duplicates Z: 20 16.638 2.254 0.562 0.568 1.000 0.632 CB 1.016 20 residues pruned to eliminate duplicates Z: 13 12.513 2.147 0.631 0.573 0.833 0.417 CB 1.154 13 residues pruned to eliminate duplicates Z: 22 13.902 2.237 0.403 0.513 1.000 0.571 CB 0.954 22 residues pruned to eliminate duplicates Z: 22 19.358 2.241 0.700 0.591 1.000 0.619 CB 1.016 22 residues pruned to eliminate duplicates Z: 21 19.353 2.257 0.556 0.552 1.000 0.450 CB 1.171 21 residues pruned to eliminate duplicates Z: 14 10.295 2.062 0.507 0.631 0.923 0.692 CB 0.880 14 residues pruned to eliminate duplicates Z: 24 16.793 2.262 0.595 0.435 0.957 0.348 CB 1.085 24 residues pruned to eliminate duplicates Z: 24 19.630 2.332 0.631 0.457 0.957 0.522 CB 1.176 24 residues pruned to eliminate duplicates Z: 26 22.725 2.319 0.509 0.512 1.000 0.640 CB 1.283 26 residues pruned to eliminate duplicates Z: 14 17.018 2.143 0.657 0.629 1.000 0.308 CB 1.177 14 residues pruned to eliminate duplicates Z: 30 15.328 2.137 0.342 0.465 0.931 0.448 CB 1.105 30 residues pruned to eliminate duplicates Z: 26 21.487 2.310 0.528 0.532 0.960 0.600 CB 1.229 26 residues pruned to eliminate duplicates Z: 27 20.031 2.295 0.450 0.497 0.962 0.462 CB 1.232 27 residues pruned to eliminate duplicates Z: 25 18.008 2.139 0.591 0.418 0.875 0.417 CB 1.345 21 residues pruned to eliminate duplicates Z: 6 5.815 1.888 0.811 0.262 1.000 0.400 CB 0.998 6 residues pruned to eliminate duplicates Z: 27 21.655 2.279 0.561 0.492 0.923 0.462 CB 1.305 30 residues pruned to eliminate duplicates Z: 6 8.583 2.141 0.545 0.297 1.000 0.400 CA 1.456 7 residues pruned to eliminate duplicates Z: 6 2.502 1.606 -0.147 0.263 1.000 0.200 CB 1.070 Z: 6 3.415 1.344 0.505 0.393 1.000 0.600 C 0.846 Z: 6 9.925 1.862 0.650 0.770 0.800 0.400 CA 1.422 Z: 8 10.019 1.978 0.418 0.718 0.857 0.143 N 1.293 12 residues pruned to eliminate duplicates Z: 9 8.352 1.914 0.545 0.613 0.750 0.375 N 1.197 8 residues pruned to eliminate duplicates Z: 6 10.574 1.792 0.404 0.778 1.000 0.600 CB 1.471 6 residues pruned to eliminate duplicates Z: 9 7.040 1.888 0.461 0.532 0.625 0.250 N 1.398 9 residues pruned to eliminate duplicates Z: 10 7.825 1.799 0.523 0.508 0.778 0.444 N 1.213 10 residues pruned to eliminate duplicates 6 1.877 1.389 0.568 0.292 0.800 0.600 N 0.608 ? Z: 10 7.225 1.722 0.358 0.640 0.778 0.556 N 1.162 13 residues pruned to eliminate duplicates Z: 12 10.384 1.805 0.181 0.630 1.000 0.455 N 1.301 12 residues pruned to eliminate duplicates Z: 12 10.917 1.796 0.212 0.660 0.909 0.364 N 1.434 12 residues pruned to eliminate duplicates Z: 12 6.356 1.895 0.432 0.442 0.727 0.364 CB 1.031 12 residues pruned to eliminate duplicates Z: 13 7.985 1.949 0.368 0.375 0.667 0.333 N 1.483 13 residues pruned to eliminate duplicates Z: 11 8.646 1.968 0.158 0.608 0.800 0.300 CB 1.354 11 residues pruned to eliminate duplicates Z: 7 6.413 2.177 -0.113 0.663 0.833 0.167 CB 1.399 7 residues pruned to eliminate duplicates Z: 9 9.638 2.150 0.051 0.645 0.875 0.375 CB 1.505 9 residues pruned to eliminate duplicates Z: 15 10.470 2.009 0.286 0.492 0.857 0.357 CB 1.274 13 residues pruned to eliminate duplicates Z: 11 10.347 1.924 0.318 0.641 0.900 0.500 CB 1.256 11 residues pruned to eliminate duplicates Z: 11 10.094 1.842 0.295 0.669 0.900 0.400 CB 1.272 11 residues pruned to eliminate duplicates Z: 10 5.906 1.934 0.271 0.401 0.778 0.222 N 1.144 17 residues pruned to eliminate duplicates Z: 10 12.028 1.838 0.594 0.630 1.000 0.444 CB 1.212 11 residues pruned to eliminate duplicates Z: 17 12.041 1.822 0.118 0.741 1.000 0.625 CB 1.191 17 residues pruned to eliminate duplicates Z: 13 6.822 1.772 0.368 0.433 0.833 0.250 CB 1.044 13 residues pruned to eliminate duplicates Z: 13 6.539 1.890 0.365 0.491 0.667 0.417 N 1.107 13 residues pruned to eliminate duplicates Z: 10 11.107 1.933 0.330 0.643 1.000 0.111 N 1.259 10 residues pruned to eliminate duplicates Z: 12 5.379 1.788 0.436 0.459 0.636 0.273 N 1.034 12 residues pruned to eliminate duplicates Z: 18 11.287 1.858 0.305 0.577 0.824 0.294 CB 1.274 18 residues pruned to eliminate duplicates Z: 20 8.355 1.847 0.168 0.550 0.789 0.579 CB 1.071 20 residues pruned to eliminate duplicates Z: 17 9.838 1.825 0.423 0.512 0.750 0.375 N 1.248 17 residues pruned to eliminate duplicates Z: 21 11.129 1.837 0.334 0.631 0.800 0.600 CB 1.122 21 residues pruned to eliminate duplicates Z: 19 14.035 1.891 0.464 0.659 0.889 0.500 CB 1.160 19 residues pruned to eliminate duplicates Z: 16 8.839 1.742 0.386 0.831 1.000 0.800 CB 0.711 16 residues pruned to eliminate duplicates Z: 18 11.802 1.842 0.138 0.779 0.941 0.706 CB 1.134 18 residues pruned to eliminate duplicates Z: 20 15.264 1.872 0.532 0.697 0.895 0.421 CB 1.140 20 residues pruned to eliminate duplicates Z: 17 12.856 1.847 0.252 0.771 0.938 0.625 CB 1.167 17 residues pruned to eliminate duplicates Z: 12 11.658 1.965 0.279 0.614 1.000 0.455 CB 1.256 12 residues pruned to eliminate duplicates Z: 9 13.982 2.265 0.279 0.638 1.000 0.500 CB 1.499 10 residues pruned to eliminate duplicates Z: 6 7.358 1.804 0.348 0.411 1.000 0.800 CB 1.486 6 residues pruned to eliminate duplicates Z: 19 14.255 2.215 0.271 0.337 0.889 0.389 CB 1.603 17 residues pruned to eliminate duplicates Z: 8 8.218 1.754 0.607 0.430 0.857 0.286 CA 1.382 Z: 6 5.960 2.265 0.171 0.496 0.800 0.000 CA 1.262 6 residues pruned to eliminate duplicates Z: 10 9.047 2.238 0.106 0.353 0.889 0.333 N 1.607 10 residues pruned to eliminate duplicates Z: 23 11.350 2.179 0.112 0.341 0.818 0.273 CB 1.451 23 residues pruned to eliminate duplicates Z: 16 10.222 2.348 0.035 0.295 0.867 0.400 CB 1.577 16 residues pruned to eliminate duplicates Z: 14 11.276 2.349 0.095 0.302 0.923 0.385 CB 1.642 14 residues pruned to eliminate duplicates Z: 22 15.094 2.253 0.170 0.335 0.905 0.286 CB 1.653 23 residues pruned to eliminate duplicates Z: 9 9.338 1.971 0.517 0.482 0.875 0.375 CB 1.285 9 residues pruned to eliminate duplicates Z: 21 17.070 2.321 0.221 0.403 0.900 0.500 CB 1.658 21 residues pruned to eliminate duplicates Z: 9 7.995 1.846 0.312 0.528 1.000 0.625 N 1.134 Z: 8 6.352 1.742 0.786 0.377 0.714 0.429 CB 1.233 8 residues pruned to eliminate duplicates Z: 7 9.358 1.945 0.613 0.436 0.833 0.167 N 1.561 7 residues pruned to eliminate duplicates Z: 6 5.037 1.607 0.480 0.456 0.800 0.600 CB 1.239 6 residues pruned to eliminate duplicates Z: 20 11.423 1.937 0.363 0.429 0.842 0.421 CB 1.268 33 residues pruned to eliminate duplicates Z: 6 10.230 2.098 0.718 0.469 0.800 0.400 CA 1.638 6 residues pruned to eliminate duplicates Z: 15 11.476 2.068 0.495 0.528 0.714 0.571 CB 1.351 15 residues pruned to eliminate duplicates Z: 13 10.010 2.039 0.247 0.594 0.833 0.667 CB 1.247 13 residues pruned to eliminate duplicates Z: 15 12.419 2.116 0.393 0.446 0.786 0.500 CB 1.514 29 residues pruned to eliminate duplicates 6 1.673 1.386 0.471 0.298 0.800 0.400 N 0.575 ? Z: 6 3.481 1.432 0.343 0.235 1.000 0.400 CA 1.101 6 residues pruned to eliminate duplicates Z: 8 8.983 2.010 0.475 0.576 1.000 0.429 CB 1.064 8 residues pruned to eliminate duplicates Z: 8 12.016 1.959 0.829 0.588 0.857 0.143 CB 1.360 8 residues pruned to eliminate duplicates Z: 8 6.242 1.952 0.635 0.483 0.714 0.571 CB 1.053 8 residues pruned to eliminate duplicates Z: 10 13.275 2.103 0.628 0.545 0.889 0.333 CB 1.391 8 residues pruned to eliminate duplicates Z: 9 12.940 2.065 0.548 0.758 1.000 0.625 CB 1.137 9 residues pruned to eliminate duplicates Z: 9 14.377 2.049 0.747 0.672 1.000 0.625 CB 1.212 9 residues pruned to eliminate duplicates Z: 11 8.462 1.814 0.608 0.607 0.900 0.600 CB 0.921 11 residues pruned to eliminate duplicates Z: 11 12.312 1.986 0.452 0.658 0.900 0.900 CB 1.295 11 residues pruned to eliminate duplicates Z: 8 7.693 1.979 0.207 0.404 1.000 0.571 CB 1.347 8 residues pruned to eliminate duplicates Z: 11 5.730 2.022 0.126 0.520 0.700 0.200 CB 1.114 11 residues pruned to eliminate duplicates Z: 9 9.701 2.165 0.223 0.350 1.000 0.375 N 1.524 9 residues pruned to eliminate duplicates Z: 10 9.723 2.105 0.298 0.283 1.000 0.444 N 1.515 10 residues pruned to eliminate duplicates Z: 10 10.929 2.155 0.304 0.299 1.000 0.556 CB 1.622 10 residues pruned to eliminate duplicates Z: 10 5.498 1.981 0.124 0.369 0.778 0.444 CB 1.218 10 residues pruned to eliminate duplicates Z: 22 10.461 2.073 0.335 0.400 0.714 0.429 CB 1.282 22 residues pruned to eliminate duplicates Z: 24 15.752 2.003 0.496 0.493 0.826 0.391 CB 1.337 24 residues pruned to eliminate duplicates Z: 29 12.552 1.918 0.427 0.349 0.786 0.286 CB 1.300 29 residues pruned to eliminate duplicates Z: 27 13.553 1.997 0.477 0.350 0.808 0.346 CB 1.313 27 residues pruned to eliminate duplicates Z: 23 24.842 2.174 0.572 0.661 0.909 0.591 CB 1.468 23 residues pruned to eliminate duplicates Z: 32 21.054 2.126 0.554 0.534 0.839 0.419 CB 1.319 34 residues pruned to eliminate duplicates Z: 20 24.538 2.138 0.511 0.757 1.000 0.789 CA 1.386 20 residues pruned to eliminate duplicates Z: 26 17.651 2.017 0.393 0.492 0.920 0.360 CB 1.378 24 residues pruned to eliminate duplicates Z: 13 16.266 1.806 0.549 0.637 1.000 0.500 CA 1.476 13 residues pruned to eliminate duplicates Z: 30 16.051 1.928 0.548 0.422 0.931 0.310 CB 1.163 30 residues pruned to eliminate duplicates Z: 13 5.990 2.156 0.326 0.407 0.667 0.250 CB 1.000 13 residues pruned to eliminate duplicates Z: 33 10.618 1.883 0.315 0.348 0.750 0.375 CB 1.191 28 residues pruned to eliminate duplicates Z: 24 26.463 2.043 0.401 0.840 1.000 0.783 CB 1.439 24 residues pruned to eliminate duplicates Z: 35 20.130 2.105 0.415 0.544 0.794 0.500 CB 1.397 35 residues pruned to eliminate duplicates Z: 24 17.865 2.100 0.423 0.595 0.870 0.652 CB 1.309 24 residues pruned to eliminate duplicates Z: 25 21.840 2.137 0.523 0.617 0.875 0.625 CB 1.402 25 residues pruned to eliminate duplicates Z: 13 15.925 2.075 0.658 0.642 0.833 0.500 CB 1.405 13 residues pruned to eliminate duplicates Z: 34 22.072 2.117 0.470 0.615 0.788 0.515 CB 1.406 34 residues pruned to eliminate duplicates Z: 20 20.529 2.115 0.612 0.655 0.895 0.632 CB 1.337 20 residues pruned to eliminate duplicates Z: 35 18.013 2.034 0.431 0.512 0.794 0.441 CB 1.320 35 residues pruned to eliminate duplicates Z: 32 18.272 2.065 0.461 0.534 0.774 0.516 CB 1.359 32 residues pruned to eliminate duplicates Z: 25 20.575 2.136 0.522 0.608 0.833 0.667 CB 1.400 25 residues pruned to eliminate duplicates Z: 19 18.906 1.866 0.808 0.611 0.889 0.444 CB 1.337 19 residues pruned to eliminate duplicates Z: 16 24.524 1.982 0.822 0.725 1.000 0.667 CB 1.431 16 residues pruned to eliminate duplicates Z: 38 27.240 2.077 0.502 0.584 0.946 0.514 CB 1.401 42 residues pruned to eliminate duplicates Z: 15 28.867 2.108 0.901 0.842 1.000 0.571 CB 1.434 15 residues pruned to eliminate duplicates Z: 23 29.879 2.126 0.684 0.826 0.955 0.818 CB 1.406 23 residues pruned to eliminate duplicates Z: 23 30.009 2.132 0.872 0.759 0.955 0.682 CB 1.334 23 residues pruned to eliminate duplicates Z: 11 7.464 1.702 0.642 0.875 1.000 0.700 CB 0.614 10 residues pruned to eliminate duplicates Z: 22 19.502 1.902 0.421 0.848 0.952 0.667 CB 1.227 22 residues pruned to eliminate duplicates Z: 17 11.838 1.958 0.421 0.672 0.875 0.812 CB 1.038 17 residues pruned to eliminate duplicates Z: 13 5.516 1.811 0.398 0.593 0.750 0.583 CB 0.767 13 residues pruned to eliminate duplicates Z: 11 8.675 2.040 0.320 0.558 0.800 0.700 CB 1.204 11 residues pruned to eliminate duplicates Z: 19 10.304 1.992 0.547 0.435 0.722 0.444 CB 1.168 19 residues pruned to eliminate duplicates Z: 26 19.187 2.017 0.534 0.701 0.840 0.600 CB 1.229 26 residues pruned to eliminate duplicates Z: 26 23.114 2.044 0.579 0.759 0.880 0.640 CB 1.293 26 residues pruned to eliminate duplicates Z: 22 24.635 2.180 0.511 0.786 0.952 0.524 CB 1.333 22 residues pruned to eliminate duplicates Z: 14 23.215 2.205 0.640 0.799 1.000 0.846 CB 1.371 14 residues pruned to eliminate duplicates Z: 24 24.262 2.040 0.652 0.794 0.957 0.826 CB 1.213 24 residues pruned to eliminate duplicates Z: 24 26.714 2.114 0.524 0.792 0.957 0.739 CB 1.399 24 residues pruned to eliminate duplicates Z: 22 31.378 2.191 0.710 0.841 0.952 0.810 CB 1.431 22 residues pruned to eliminate duplicates Z: 22 24.748 2.107 0.468 0.806 1.000 0.762 CB 1.337 22 residues pruned to eliminate duplicates Z: 24 29.542 2.119 0.848 0.843 0.957 0.826 CB 1.224 24 residues pruned to eliminate duplicates Z: 24 30.806 2.099 0.870 0.833 1.000 0.783 CB 1.228 24 residues pruned to eliminate duplicates Z: 23 28.547 2.092 0.888 0.830 0.955 0.636 CB 1.213 23 residues pruned to eliminate duplicates Z: 23 28.351 2.117 0.922 0.783 0.909 0.773 CB 1.273 23 residues pruned to eliminate duplicates Z: 23 27.021 2.081 0.815 0.784 0.955 0.636 CB 1.244 23 residues pruned to eliminate duplicates Z: 21 15.133 1.930 0.549 0.609 0.900 0.600 CB 1.134 21 residues pruned to eliminate duplicates Z: 16 16.418 2.015 0.866 0.612 0.800 0.400 CB 1.268 16 residues pruned to eliminate duplicates Z: 23 25.195 2.068 0.983 0.779 0.864 0.500 CB 1.186 23 residues pruned to eliminate duplicates Z: 23 22.579 2.114 0.665 0.815 0.864 0.545 CB 1.204 23 residues pruned to eliminate duplicates Z: 9 10.923 1.872 0.392 0.651 0.875 0.625 CB 1.471 23 residues pruned to eliminate duplicates Z: 7 10.577 1.942 0.263 0.700 1.000 1.000 CB 1.467 8 residues pruned to eliminate duplicates Z: 7 12.086 1.911 0.438 0.689 1.000 0.667 N 1.510 7 residues pruned to eliminate duplicates Z: 9 11.131 1.750 0.408 0.698 0.875 0.500 N 1.523 9 residues pruned to eliminate duplicates Z: 9 10.017 1.873 0.486 0.469 0.875 0.500 CB 1.500 9 residues pruned to eliminate duplicates Z: 9 9.583 1.860 0.440 0.479 0.875 0.500 CB 1.477 9 residues pruned to eliminate duplicates Z: 6 3.577 2.171 0.475 0.131 0.600 0.200 CB 1.319 Z: 11 6.085 1.736 0.498 0.344 0.900 0.200 CB 0.973 7 residues pruned to eliminate duplicates Z: 6 8.827 2.121 0.403 0.544 1.000 0.400 CB 1.271 7 residues pruned to eliminate duplicates Z: 6 7.850 2.128 0.184 0.536 1.000 0.600 CB 1.346 6 residues pruned to eliminate duplicates Z: 11 4.966 1.943 0.210 0.285 0.800 0.200 CB 1.063 11 residues pruned to eliminate duplicates Z: 10 6.317 2.046 0.293 0.318 0.889 0.111 CB 1.095 10 residues pruned to eliminate duplicates Z: 10 7.319 2.026 0.321 0.360 0.889 0.111 CB 1.192 10 residues pruned to eliminate duplicates Z: 19 17.126 1.977 0.387 0.714 0.944 0.556 CB 1.284 18 residues pruned to eliminate duplicates Z: 12 7.617 1.813 0.688 0.785 0.818 0.636 CB 0.714 12 residues pruned to eliminate duplicates Z: 8 4.422 2.053 0.936 0.628 0.714 0.571 CB 0.522 8 residues pruned to eliminate duplicates Z: 13 10.177 2.140 0.466 0.566 0.750 0.333 CB 1.172 13 residues pruned to eliminate duplicates Z: 13 12.821 2.163 0.527 0.623 0.917 0.500 CB 1.089 14 residues pruned to eliminate duplicates Z: 17 14.474 1.873 0.534 0.682 0.812 0.562 N 1.311 17 residues pruned to eliminate duplicates Z: 15 12.171 2.078 0.347 0.523 0.929 0.286 CB 1.223 15 residues pruned to eliminate duplicates Z: 17 9.249 1.722 0.342 0.542 0.812 0.375 CB 1.182 17 residues pruned to eliminate duplicates Z: 14 8.432 2.095 0.256 0.491 0.846 0.385 CB 1.060 14 residues pruned to eliminate duplicates Z: 18 14.343 2.037 0.208 0.644 0.941 0.353 CB 1.313 18 residues pruned to eliminate duplicates Z: 14 10.378 2.186 0.305 0.563 0.846 0.385 CB 1.122 13 residues pruned to eliminate duplicates Z: 9 12.914 1.887 0.348 0.826 1.000 1.000 CB 1.354 9 residues pruned to eliminate duplicates Z: 19 10.083 1.841 0.472 0.534 0.778 0.556 N 1.091 19 residues pruned to eliminate duplicates Z: 18 14.525 2.073 0.596 0.575 0.824 0.647 CB 1.202 18 residues pruned to eliminate duplicates Z: 20 11.425 1.942 0.496 0.501 0.895 0.211 CB 1.008 20 residues pruned to eliminate duplicates Z: 19 12.460 2.005 0.491 0.585 0.833 0.611 CB 1.086 19 residues pruned to eliminate duplicates Z: 20 11.197 1.956 0.333 0.604 0.737 0.526 CB 1.212 20 residues pruned to eliminate duplicates Z: 9 5.789 2.077 0.217 0.459 0.750 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 9 3.426 2.048 -0.108 0.392 0.750 0.250 CB 0.991 9 residues pruned to eliminate duplicates Z: 7 3.427 2.126 -0.247 0.537 0.833 0.333 CB 1.011 7 residues pruned to eliminate duplicates Z: 8 3.680 1.763 0.054 0.398 0.857 0.143 CB 0.973 Z: 13 11.040 1.853 0.445 0.622 0.917 0.667 CB 1.157 11 residues pruned to eliminate duplicates Z: 11 10.964 1.887 0.481 0.703 0.900 0.600 CB 1.146 11 residues pruned to eliminate duplicates Z: 14 4.935 1.821 0.218 0.321 0.692 0.385 CB 1.086 15 residues pruned to eliminate duplicates Z: 10 10.966 1.893 0.533 0.696 0.889 0.667 CB 1.185 10 residues pruned to eliminate duplicates Z: 10 11.985 1.894 0.437 0.727 1.000 0.444 CB 1.196 10 residues pruned to eliminate duplicates Z: 12 7.660 1.828 0.204 0.617 0.818 0.545 CB 1.149 12 residues pruned to eliminate duplicates Z: 17 9.526 1.836 0.305 0.425 0.875 0.438 CB 1.229 20 residues pruned to eliminate duplicates Z: 11 12.140 1.919 0.442 0.706 1.000 0.500 CB 1.150 11 residues pruned to eliminate duplicates Z: 15 7.117 1.773 0.274 0.459 0.786 0.500 CB 1.118 15 residues pruned to eliminate duplicates Z: 10 11.032 1.855 0.313 0.645 1.000 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 8 3.506 1.420 0.941 0.483 0.857 0.286 CB 0.571 8 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 11 E: 6 F: 10 G: 26 H: 9 I: 15 J: 20 K: 22 L: 15 M: 10 N: 37 O: 26 P: 8 Q: 9 R: 20 S: 17 T: 8 CC for partial structure against native data = 14.93 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.586, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.673, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.716, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.709, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.704, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.697, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.688, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.684, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.680, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3396 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 630 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 11.695 2.240 0.425 0.234 0.778 0.444 CB 1.513 B: 12 21.614 1.930 0.900 0.854 1.000 0.727 CB 1.313 C: 9 4.326 2.065 -0.251 0.728 1.000 0.625 CB 0.805 D: 9 13.220 2.463 0.275 0.380 0.875 0.750 CB 1.932 9 residues pruned to eliminate duplicates E: 17 23.380 1.953 0.673 0.862 1.000 0.875 CB 1.314 12 residues pruned to eliminate duplicates F: 8 3.554 1.857 0.322 0.362 0.571 0.286 N 1.111 G: 22 26.023 2.102 0.659 0.803 0.952 0.619 CB 1.312 25 residues pruned to eliminate duplicates H: 23 25.562 2.107 0.553 0.810 0.955 0.682 CB 1.332 I: 24 22.978 2.044 0.574 0.831 0.957 0.783 CB 1.170 24 residues pruned to eliminate duplicates J: 7 6.625 1.881 -0.006 0.748 1.000 0.667 CB 1.159 K: 8 5.496 1.955 0.034 0.400 0.857 0.571 CB 1.332 L: 9 11.686 2.009 0.526 0.826 1.000 0.750 CB 1.016 M: 8 4.975 2.061 0.444 0.768 0.857 0.857 CB 0.581 8 residues pruned to eliminate duplicates N: 9 3.806 1.752 0.009 0.269 0.875 0.375 CB 1.132 O: 12 11.198 1.568 0.442 0.818 0.909 0.818 CB 1.247 P: 9 16.518 2.074 0.672 0.854 1.000 0.750 CB 1.244 9 residues pruned to eliminate duplicates Q: 10 9.852 1.868 0.685 0.562 0.778 0.667 O 1.263 R: 10 8.341 2.018 0.551 0.902 0.889 0.889 CB 0.713 S: 14 9.352 1.975 0.294 0.864 0.846 0.846 CB 0.879 14 residues pruned to eliminate duplicates T: 10 13.867 1.966 0.276 0.795 1.000 1.000 CB 1.422 U: 10 14.842 1.952 0.346 0.841 1.000 1.000 CB 1.404 10 residues pruned to eliminate duplicates V: 6 9.115 2.136 0.051 0.675 1.000 1.000 CB 1.545 6 residues pruned to eliminate duplicates W: 10 14.249 2.130 0.461 0.798 1.000 0.889 CB 1.175 10 residues pruned to eliminate duplicates X: 11 12.484 2.033 0.675 0.877 0.800 0.700 CB 1.052 7 residues pruned to eliminate duplicates Y: 13 9.973 2.216 0.098 0.327 0.917 0.500 CB 1.560 8 residues pruned to eliminate duplicates Z: 18 9.055 2.086 0.079 0.330 0.765 0.412 CB 1.537 10 residues pruned to eliminate duplicates Z: 19 9.736 2.109 0.247 0.375 0.667 0.333 CB 1.495 19 residues pruned to eliminate duplicates Z: 13 14.075 1.944 0.946 0.798 0.833 0.667 CB 0.993 13 residues pruned to eliminate duplicates Z: 9 9.910 1.993 0.151 0.762 1.000 0.875 CB 1.210 9 residues pruned to eliminate duplicates Z: 6 2.809 1.643 0.112 0.380 1.000 0.600 CB 0.782 Z: 18 21.654 2.148 0.608 0.810 0.941 0.588 CB 1.233 18 residues pruned to eliminate duplicates Z: 11 13.041 2.062 0.616 0.505 0.800 0.600 CB 1.541 10 residues pruned to eliminate duplicates Z: 17 9.632 2.196 0.116 0.378 0.812 0.562 CB 1.377 18 residues pruned to eliminate duplicates Z: 6 6.382 2.012 -0.012 0.580 1.000 0.800 CB 1.330 Z: 12 10.736 2.079 0.306 0.778 0.909 0.636 CB 1.026 12 residues pruned to eliminate duplicates Z: 12 11.471 1.956 0.303 0.757 1.000 0.727 CB 1.079 12 residues pruned to eliminate duplicates Z: 8 10.130 2.164 0.620 0.678 0.857 0.714 CB 1.082 8 residues pruned to eliminate duplicates Z: 18 14.067 2.069 0.515 0.647 0.941 0.588 CB 1.008 17 residues pruned to eliminate duplicates Z: 6 4.021 2.048 0.127 0.699 0.800 0.600 CB 0.812 Z: 9 14.688 2.340 0.391 0.589 1.000 0.625 CB 1.465 9 residues pruned to eliminate duplicates Z: 9 11.872 1.651 0.578 0.784 1.000 0.625 CB 1.254 9 residues pruned to eliminate duplicates Z: 9 5.830 2.029 0.040 0.480 0.750 0.250 CB 1.329 Z: 9 5.534 1.737 0.594 0.385 0.750 0.250 CB 1.064 9 residues pruned to eliminate duplicates Z: 8 5.141 1.499 0.083 0.661 0.857 0.429 O 1.202 Z: 9 5.222 1.594 0.316 0.555 0.875 0.500 CB 0.953 Z: 6 3.371 1.348 0.596 0.644 0.800 0.600 N 0.766 Z: 6 2.890 1.665 -0.131 0.443 0.800 0.600 CB 1.185 Z: 14 21.747 2.030 0.831 0.817 1.000 0.692 CB 1.232 14 residues pruned to eliminate duplicates Z: 9 3.334 1.566 0.435 0.408 0.750 0.375 CB 0.770 Z: 6 4.322 1.780 0.717 0.470 0.600 0.400 CB 1.088 Z: 7 5.272 1.949 -0.238 0.902 1.000 1.000 CB 1.034 7 residues pruned to eliminate duplicates Z: 8 9.744 1.927 0.401 0.775 1.000 0.714 CB 1.070 8 residues pruned to eliminate duplicates Z: 10 9.128 1.765 0.392 0.379 1.000 0.222 CB 1.410 Z: 10 11.565 1.854 0.597 0.591 1.000 0.667 CB 1.194 9 residues pruned to eliminate duplicates Z: 7 12.330 2.202 0.352 0.584 1.000 0.833 CB 1.559 7 residues pruned to eliminate duplicates Z: 15 7.200 1.939 -0.014 0.813 1.000 0.714 CB 0.767 Z: 8 6.088 1.911 0.133 0.610 0.714 0.571 CB 1.341 8 residues pruned to eliminate duplicates Z: 11 11.339 2.005 0.754 0.507 0.800 0.600 CB 1.266 11 residues pruned to eliminate duplicates Z: 10 13.147 1.978 0.195 0.792 1.000 0.889 CB 1.434 10 residues pruned to eliminate duplicates Z: 21 9.887 1.647 0.009 0.812 0.950 0.700 CB 1.067 Z: 10 12.010 1.949 0.277 0.833 1.000 1.000 CB 1.206 10 residues pruned to eliminate duplicates Z: 22 20.231 2.076 0.259 0.837 1.000 0.762 CB 1.264 22 residues pruned to eliminate duplicates Z: 7 2.673 1.750 0.208 0.252 0.667 0.333 CB 1.030 Z: 8 16.374 1.938 0.536 0.795 1.000 0.714 O 1.606 12 residues pruned to eliminate duplicates Z: 20 15.952 2.000 0.322 0.673 0.895 0.632 CB 1.319 20 residues pruned to eliminate duplicates Z: 7 2.900 1.530 0.426 0.571 0.500 0.333 N 1.014 Z: 14 15.115 1.978 0.510 0.795 0.846 0.615 CB 1.281 14 residues pruned to eliminate duplicates 6 1.813 1.833 0.116 0.589 0.800 0.600 CB 0.455 ? Z: 15 13.154 1.782 0.466 0.714 0.929 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 17 20.715 1.963 0.691 0.823 0.938 0.562 CB 1.258 15 residues pruned to eliminate duplicates Z: 9 8.714 1.744 0.353 0.772 0.875 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 24 19.245 2.094 0.358 0.740 0.957 0.783 CB 1.189 24 residues pruned to eliminate duplicates Z: 11 13.788 2.125 0.371 0.849 1.000 0.900 CB 1.110 11 residues pruned to eliminate duplicates Z: 6 2.845 1.638 0.277 0.733 0.800 0.400 CB 0.617 Z: 8 13.381 1.987 0.996 0.836 0.714 0.286 CB 1.336 8 residues pruned to eliminate duplicates Z: 20 22.604 2.120 0.622 0.782 0.895 0.684 CB 1.315 21 residues pruned to eliminate duplicates Z: 14 12.198 2.042 0.379 0.465 1.000 0.615 CB 1.245 Z: 8 5.056 2.204 0.264 0.280 0.571 0.286 CB 1.539 9 residues pruned to eliminate duplicates Z: 22 26.976 2.084 0.688 0.850 0.952 0.714 CB 1.302 21 residues pruned to eliminate duplicates Z: 6 7.206 1.924 0.231 0.740 1.000 0.400 CB 1.097 Z: 6 7.102 1.925 0.623 0.461 1.000 0.200 CB 1.058 Z: 6 6.338 1.693 0.144 0.788 1.000 0.600 N 1.136 Z: 8 3.695 1.354 0.213 0.517 0.857 0.571 CA 0.975 Z: 6 4.458 1.586 0.716 0.277 0.800 0.600 N 1.178 7 1.907 1.708 0.018 0.253 0.667 0.333 CB 0.892 ? Z: 6 8.329 1.586 0.631 0.779 1.000 0.600 CB 1.127 Z: 9 9.263 2.056 0.861 0.331 0.875 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 9 3.831 1.745 0.046 0.658 0.750 0.375 CB 0.854 Z: 11 8.140 1.722 0.254 0.824 0.900 0.800 CB 1.000 9 residues pruned to eliminate duplicates Z: 8 6.380 1.540 0.606 0.585 0.857 0.571 C 1.049 6 residues pruned to eliminate duplicates Z: 6 2.904 1.727 -0.044 0.528 0.800 0.600 CB 0.956 Z: 11 9.787 2.104 0.565 0.846 0.900 0.700 CB 0.776 8 residues pruned to eliminate duplicates Z: 7 2.750 1.817 0.175 0.376 0.833 0.333 CB 0.720 7 residues pruned to eliminate duplicates Z: 8 9.181 1.853 0.162 0.692 1.000 0.286 CB 1.351 9 residues pruned to eliminate duplicates Z: 6 2.925 1.532 1.168 0.280 0.600 0.400 N 0.842 Z: 13 7.929 1.595 0.295 0.606 0.917 0.417 N 1.093 Z: 10 7.866 1.648 0.084 0.673 1.000 0.444 CB 1.252 Z: 8 5.876 1.566 0.212 0.834 1.000 1.000 O 0.877 Z: 10 6.783 2.005 0.294 0.761 1.000 0.667 CB 0.691 10 residues pruned to eliminate duplicates Z: 6 4.302 1.751 0.130 0.584 0.800 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 8 4.555 1.559 0.069 0.514 0.857 0.286 CB 1.187 8 residues pruned to eliminate duplicates Z: 6 6.267 1.723 0.164 0.690 1.000 0.600 CA 1.175 8 residues pruned to eliminate duplicates Z: 15 10.424 2.002 0.488 0.300 0.929 0.500 CB 1.259 15 residues pruned to eliminate duplicates Z: 11 7.147 1.723 0.963 0.819 0.900 0.700 CB 0.563 Z: 10 11.749 2.002 0.215 0.741 1.000 0.778 CB 1.297 10 residues pruned to eliminate duplicates Z: 10 15.124 1.868 0.371 0.869 1.000 0.778 CB 1.438 12 residues pruned to eliminate duplicates Z: 9 5.434 1.338 0.840 0.510 0.750 0.750 N 1.030 Z: 18 10.567 1.606 0.409 0.694 0.765 0.412 CB 1.241 17 residues pruned to eliminate duplicates Z: 7 3.679 1.344 0.606 0.539 0.833 0.333 CB 0.804 Z: 11 2.953 1.588 0.143 0.215 0.800 0.400 CB 0.899 9 residues pruned to eliminate duplicates Z: 9 14.619 2.195 0.350 0.769 1.000 0.875 CB 1.375 10 residues pruned to eliminate duplicates Z: 6 2.867 1.507 0.337 0.531 0.800 0.600 CB 0.772 Z: 8 4.277 1.599 0.447 0.825 1.000 0.571 CB 0.528 8 residues pruned to eliminate duplicates Z: 6 3.796 1.937 -0.086 0.836 1.000 0.600 CB 0.718 Z: 9 12.129 1.802 0.343 0.790 1.000 0.750 CB 1.374 9 residues pruned to eliminate duplicates Z: 12 4.442 1.917 0.158 0.659 0.727 0.455 CB 0.716 12 residues pruned to eliminate duplicates Z: 8 12.407 2.001 0.373 0.876 1.000 1.000 CB 1.241 8 residues pruned to eliminate duplicates Z: 15 8.444 2.032 0.449 0.334 0.929 0.357 CB 0.989 15 residues pruned to eliminate duplicates Z: 10 5.922 1.730 0.319 0.660 0.778 0.444 CB 0.960 Z: 10 7.991 1.565 0.332 0.685 0.889 0.444 CB 1.213 10 residues pruned to eliminate duplicates Z: 9 4.979 2.060 -0.006 0.570 0.875 0.500 CB 0.918 9 residues pruned to eliminate duplicates 6 0.708 1.182 0.695 0.443 0.800 0.600 CB 0.209 ? Z: 8 5.104 2.002 0.220 0.417 0.571 0.429 CB 1.507 8 residues pruned to eliminate duplicates Z: 21 13.070 2.149 0.249 0.409 0.900 0.450 CB 1.331 21 residues pruned to eliminate duplicates Z: 6 4.251 1.439 0.395 0.749 0.800 0.800 CB 0.947 Z: 6 3.445 1.408 0.614 0.388 0.800 0.400 N 0.955 Z: 6 7.695 2.093 0.508 0.535 1.000 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 16 7.766 1.891 0.491 0.337 0.733 0.600 CB 1.159 16 residues pruned to eliminate duplicates Z: 8 5.932 1.817 0.075 0.873 1.000 0.714 CB 0.836 Z: 7 7.387 2.064 0.110 0.443 1.000 0.500 CB 1.397 24 residues pruned to eliminate duplicates Z: 11 12.728 1.976 0.979 0.746 0.700 0.400 CB 1.180 11 residues pruned to eliminate duplicates Z: 7 5.281 1.642 0.059 0.716 1.000 0.500 CB 1.020 Z: 18 8.674 1.681 0.098 0.862 0.941 0.706 CB 0.890 18 residues pruned to eliminate duplicates Z: 7 3.746 1.662 0.569 0.687 1.000 0.500 CB 0.494 5 residues pruned to eliminate duplicates Z: 6 2.696 1.393 0.717 0.408 0.600 0.200 N 0.925 Z: 9 8.643 1.582 0.518 0.716 1.000 0.625 CB 1.047 8 residues pruned to eliminate duplicates Z: 11 3.936 1.601 0.424 0.239 0.700 0.300 N 1.056 Z: 7 2.686 1.366 0.574 0.365 0.833 0.500 CB 0.708 Z: 20 13.552 1.873 0.539 0.577 0.842 0.632 CB 1.189 20 residues pruned to eliminate duplicates Z: 12 11.313 1.722 0.724 0.514 0.909 0.818 N 1.246 10 residues pruned to eliminate duplicates Z: 21 7.278 2.071 0.347 0.321 0.750 0.350 CB 0.948 21 residues pruned to eliminate duplicates Z: 7 2.895 1.346 -0.027 0.479 0.833 0.500 CB 1.105 Z: 7 5.181 1.620 0.125 0.815 1.000 0.667 O 0.882 Z: 12 9.187 1.750 0.644 0.535 1.000 0.545 CB 0.930 8 residues pruned to eliminate duplicates Z: 10 5.465 1.745 0.011 0.636 0.778 0.556 CB 1.169 6 residues pruned to eliminate duplicates Z: 15 4.670 1.558 0.336 0.378 0.714 0.500 CB 0.956 15 residues pruned to eliminate duplicates Z: 6 2.590 1.524 -0.112 0.468 1.000 1.000 N 0.884 Z: 6 4.828 1.585 0.619 0.283 1.000 0.200 CB 1.075 Z: 7 5.796 1.761 0.359 0.748 0.833 0.833 CB 0.952 6 residues pruned to eliminate duplicates Z: 12 4.579 1.852 0.485 0.894 0.909 0.727 CB 0.396 6 residues pruned to eliminate duplicates Z: 11 2.132 1.281 0.341 0.346 0.600 0.500 CB 0.773 Z: 8 4.060 1.964 0.103 0.302 1.000 0.286 CB 0.884 Z: 6 3.512 1.512 0.165 0.691 0.800 0.800 CB 0.936 Z: 11 5.605 2.033 0.444 0.749 0.900 0.700 CB 0.537 11 residues pruned to eliminate duplicates Z: 6 5.722 1.675 0.015 0.626 1.000 0.600 C 1.336 Z: 7 4.373 1.309 0.616 0.561 1.000 0.833 N 0.795 Z: 6 2.104 1.605 -0.275 0.193 1.000 0.600 O 1.168 6 residues pruned to eliminate duplicates Z: 9 10.082 1.940 0.435 0.761 0.875 0.750 N 1.160 Z: 6 5.408 1.565 0.629 0.482 0.800 0.600 N 1.208 Z: 8 3.443 1.730 0.074 0.346 0.714 0.571 CB 1.159 8 residues pruned to eliminate duplicates Z: 7 6.597 1.853 0.354 0.285 0.833 0.667 O 1.641 8 residues pruned to eliminate duplicates 6 1.568 1.321 0.184 0.287 1.000 0.600 CB 0.569 ? Z: 11 10.362 1.834 0.312 0.615 1.000 0.600 CB 1.222 12 residues pruned to eliminate duplicates 6 1.507 1.821 0.610 0.769 0.800 0.600 CB 0.226 ? Z: 7 4.202 1.572 0.161 0.499 0.833 0.167 CB 1.129 Z: 15 9.191 1.780 0.382 0.627 0.786 0.571 CB 1.127 16 residues pruned to eliminate duplicates Z: 6 2.193 1.427 0.564 0.299 0.800 0.600 CB 0.688 Z: 11 4.007 1.942 -0.061 0.391 0.800 0.300 CB 0.974 Z: 9 3.123 1.556 0.299 0.324 0.625 0.375 CA 1.060 Z: 10 12.423 1.905 0.200 0.831 1.000 0.778 CB 1.361 10 residues pruned to eliminate duplicates 6 1.973 1.376 0.917 0.356 0.600 0.000 N 0.651 ? Z: 9 3.063 1.581 0.609 0.270 0.625 0.250 CB 0.884 Z: 6 2.398 1.682 0.498 0.259 0.600 0.400 O 0.934 Z: 6 3.721 1.396 0.404 0.393 1.000 0.800 CB 0.951 Z: 11 4.786 1.954 0.118 0.612 0.900 0.400 CB 0.693 8 residues pruned to eliminate duplicates Z: 8 3.665 1.860 0.246 0.304 0.571 0.286 CB 1.300 9 residues pruned to eliminate duplicates Z: 7 2.097 1.260 0.247 0.288 0.667 0.500 CB 1.038 Z: 8 5.244 1.911 0.419 0.722 0.857 0.571 CB 0.698 8 residues pruned to eliminate duplicates Z: 6 4.241 1.875 0.187 0.306 0.800 0.600 CB 1.321 Z: 9 3.561 1.442 0.176 0.347 0.875 0.375 CB 1.002 Using tripeptides from previous cycle as seeds Z: 9 7.744 1.403 0.881 0.508 0.875 0.250 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 6.207 1.858 0.120 0.509 1.000 0.200 CB 1.322 Z: 6 4.459 1.441 0.558 0.451 1.000 0.600 CB 0.934 Z: 8 17.431 2.171 0.638 0.764 1.000 0.857 CB 1.466 9 residues pruned to eliminate duplicates Z: 9 14.433 2.093 0.437 0.730 1.000 1.000 CB 1.379 9 residues pruned to eliminate duplicates Z: 9 13.839 2.143 0.630 0.690 0.875 0.625 CB 1.346 9 residues pruned to eliminate duplicates Z: 8 15.406 2.125 0.507 0.789 1.000 0.714 CB 1.411 8 residues pruned to eliminate duplicates Z: 9 12.582 2.140 0.709 0.643 0.750 0.375 CB 1.419 9 residues pruned to eliminate duplicates Z: 9 15.464 2.165 0.665 0.681 0.875 0.625 CB 1.468 9 residues pruned to eliminate duplicates Z: 10 15.130 2.004 0.705 0.731 1.000 0.556 CB 1.200 8 residues pruned to eliminate duplicates Z: 9 8.818 1.879 0.404 0.534 0.875 0.250 CB 1.306 6 residues pruned to eliminate duplicates Z: 12 13.448 2.119 0.750 0.749 0.909 0.636 CB 0.963 12 residues pruned to eliminate duplicates Z: 14 6.976 1.837 0.346 0.366 0.846 0.308 CB 1.067 12 residues pruned to eliminate duplicates Z: 11 15.602 2.076 0.540 0.853 1.000 0.700 CB 1.141 16 residues pruned to eliminate duplicates Z: 11 19.983 2.137 0.761 0.870 1.000 0.600 CB 1.226 10 residues pruned to eliminate duplicates Z: 11 14.039 2.052 0.438 0.801 1.000 0.800 CB 1.157 11 residues pruned to eliminate duplicates Z: 7 11.118 2.268 0.513 0.773 0.833 0.500 CB 1.247 7 residues pruned to eliminate duplicates Z: 28 19.047 2.046 0.569 0.518 0.963 0.593 CB 1.165 32 residues pruned to eliminate duplicates Z: 8 10.298 2.066 0.892 0.614 0.857 0.429 CB 1.043 8 residues pruned to eliminate duplicates Z: 6 8.607 2.397 0.486 0.583 0.600 0.200 CB 1.664 6 residues pruned to eliminate duplicates Z: 22 18.591 2.299 0.594 0.453 0.952 0.476 CB 1.219 26 residues pruned to eliminate duplicates Z: 14 17.632 2.112 0.573 0.662 0.923 0.538 CB 1.373 14 residues pruned to eliminate duplicates Z: 21 20.126 2.192 0.602 0.457 0.950 0.500 CB 1.409 19 residues pruned to eliminate duplicates Z: 6 5.812 1.832 1.169 0.329 0.600 0.600 CB 1.315 6 residues pruned to eliminate duplicates Z: 20 18.706 2.231 0.683 0.385 0.895 0.526 CB 1.443 20 residues pruned to eliminate duplicates Z: 21 16.668 2.281 0.402 0.436 0.950 0.400 CB 1.310 21 residues pruned to eliminate duplicates Z: 23 13.653 2.221 0.412 0.422 0.864 0.364 CB 1.167 23 residues pruned to eliminate duplicates Z: 20 17.012 2.230 0.599 0.429 0.947 0.684 CB 1.243 20 residues pruned to eliminate duplicates Z: 20 12.351 2.200 0.326 0.397 0.789 0.474 CB 1.371 20 residues pruned to eliminate duplicates Z: 19 15.774 2.262 0.443 0.466 0.833 0.722 CB 1.415 19 residues pruned to eliminate duplicates Z: 8 11.205 2.100 0.531 0.609 0.714 0.429 N 1.663 Z: 9 9.756 1.852 0.258 0.747 0.875 0.500 N 1.358 9 residues pruned to eliminate duplicates Z: 8 8.886 2.016 0.243 0.630 0.857 0.571 CB 1.384 8 residues pruned to eliminate duplicates Z: 9 10.232 1.953 0.549 0.568 0.875 0.500 N 1.280 8 residues pruned to eliminate duplicates Z: 7 6.969 1.627 0.653 0.627 0.833 0.667 N 1.126 7 residues pruned to eliminate duplicates Z: 9 10.827 1.967 0.604 0.647 0.875 0.500 N 1.209 9 residues pruned to eliminate duplicates Z: 9 10.174 1.956 0.545 0.593 0.750 0.375 N 1.452 9 residues pruned to eliminate duplicates Z: 9 6.081 1.722 0.536 0.496 0.750 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 12 8.688 1.886 0.238 0.642 0.818 0.545 CB 1.201 21 residues pruned to eliminate duplicates Z: 12 10.507 1.760 0.345 0.698 0.909 0.364 CB 1.230 12 residues pruned to eliminate duplicates Z: 11 7.892 1.890 0.228 0.538 1.000 0.500 CB 1.036 11 residues pruned to eliminate duplicates Z: 13 10.572 1.862 0.384 0.529 0.917 0.417 CB 1.255 12 residues pruned to eliminate duplicates Z: 9 9.858 1.602 0.376 0.805 1.000 0.500 N 1.212 9 residues pruned to eliminate duplicates Z: 11 9.586 1.940 0.128 0.660 0.900 0.400 CB 1.327 11 residues pruned to eliminate duplicates Z: 13 9.740 1.815 0.229 0.562 0.917 0.500 CB 1.294 13 residues pruned to eliminate duplicates Z: 13 9.314 1.840 0.135 0.512 1.000 0.083 CB 1.272 13 residues pruned to eliminate duplicates Z: 11 10.291 1.967 0.351 0.521 0.900 0.300 CB 1.333 11 residues pruned to eliminate duplicates Z: 11 8.507 1.842 0.146 0.607 1.000 0.300 CB 1.151 11 residues pruned to eliminate duplicates Z: 8 11.008 1.966 0.375 0.589 1.000 0.429 N 1.414 9 residues pruned to eliminate duplicates Z: 9 6.474 1.700 0.381 0.572 0.750 0.125 N 1.212 8 residues pruned to eliminate duplicates Z: 13 11.206 1.791 0.269 0.828 1.000 0.667 CB 1.072 13 residues pruned to eliminate duplicates Z: 8 5.678 1.948 0.228 0.579 0.714 0.571 N 1.164 8 residues pruned to eliminate duplicates Z: 9 3.852 1.920 0.218 0.535 0.500 0.250 N 1.126 9 residues pruned to eliminate duplicates Z: 10 9.339 1.932 0.637 0.554 0.778 0.333 N 1.202 10 residues pruned to eliminate duplicates Z: 7 4.185 1.785 0.356 0.653 0.500 0.333 O 1.224 7 residues pruned to eliminate duplicates Z: 12 10.237 1.812 0.491 0.621 0.909 0.364 CB 1.121 11 residues pruned to eliminate duplicates Z: 9 6.304 1.737 0.376 0.714 1.000 0.375 CB 0.768 9 residues pruned to eliminate duplicates Z: 9 7.116 1.763 0.284 0.674 0.875 0.625 CB 1.082 9 residues pruned to eliminate duplicates Z: 20 15.073 1.793 0.581 0.730 0.947 0.526 CB 1.047 21 residues pruned to eliminate duplicates Z: 15 7.763 1.640 0.271 0.780 1.000 0.643 CB 0.777 15 residues pruned to eliminate duplicates Z: 18 13.848 1.773 0.456 0.754 1.000 0.647 CB 1.038 18 residues pruned to eliminate duplicates Z: 12 8.021 1.753 0.349 0.665 0.909 0.727 CB 0.966 12 residues pruned to eliminate duplicates Z: 10 6.581 1.713 0.291 0.809 0.889 0.778 CB 0.853 10 residues pruned to eliminate duplicates Z: 6 5.382 1.520 0.618 0.498 0.800 0.800 N 1.227 6 residues pruned to eliminate duplicates Z: 15 7.347 1.757 0.372 0.551 0.643 0.286 N 1.206 15 residues pruned to eliminate duplicates Z: 7 7.364 1.771 0.238 0.688 1.000 0.667 N 1.155 7 residues pruned to eliminate duplicates Z: 6 6.655 1.766 0.366 0.344 1.000 0.400 CB 1.461 6 residues pruned to eliminate duplicates Z: 21 11.528 2.280 0.015 0.386 0.850 0.400 CB 1.481 21 residues pruned to eliminate duplicates Z: 21 9.564 2.244 -0.003 0.343 0.800 0.350 CB 1.417 21 residues pruned to eliminate duplicates 6 1.616 2.107 -0.030 0.242 0.600 0.000 CB 0.794 ? Z: 6 4.886 1.947 -0.011 0.478 0.800 0.400 O 1.451 6 residues pruned to eliminate duplicates Z: 11 9.364 2.146 0.269 0.327 0.900 0.400 CB 1.460 18 residues pruned to eliminate duplicates Z: 8 11.026 2.036 0.545 0.553 0.857 0.429 CB 1.468 8 residues pruned to eliminate duplicates Z: 8 7.583 2.254 -0.017 0.459 0.857 0.714 CB 1.574 8 residues pruned to eliminate duplicates Z: 14 7.180 2.215 0.057 0.283 0.769 0.385 CB 1.413 14 residues pruned to eliminate duplicates Z: 10 7.725 2.256 -0.051 0.351 0.889 0.444 CB 1.590 10 residues pruned to eliminate duplicates Z: 10 7.112 2.036 0.486 0.282 0.889 0.667 CB 1.127 10 residues pruned to eliminate duplicates Z: 7 2.397 1.886 0.341 0.083 0.500 0.333 CB 1.327 7 residues pruned to eliminate duplicates Z: 7 3.390 1.899 0.460 0.111 0.667 0.167 CB 1.226 7 residues pruned to eliminate duplicates Z: 10 9.268 2.039 0.669 0.380 0.778 0.444 CB 1.327 10 residues pruned to eliminate duplicates Z: 14 9.173 2.052 0.459 0.443 0.692 0.462 CB 1.303 14 residues pruned to eliminate duplicates Z: 16 8.686 1.841 0.143 0.408 0.867 0.533 CB 1.354 16 residues pruned to eliminate duplicates Z: 15 10.277 2.011 0.320 0.480 0.929 0.643 CB 1.137 15 residues pruned to eliminate duplicates Z: 7 10.951 2.154 0.793 0.725 0.667 0.500 CB 1.417 7 residues pruned to eliminate duplicates Z: 8 9.883 1.968 0.628 0.646 0.857 0.286 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 13.340 2.019 0.648 0.732 0.889 0.556 CB 1.220 9 residues pruned to eliminate duplicates Z: 8 13.243 2.080 0.808 0.756 1.000 0.714 CB 1.060 8 residues pruned to eliminate duplicates Z: 9 13.969 2.011 0.749 0.714 1.000 0.875 CB 1.156 9 residues pruned to eliminate duplicates Z: 10 10.825 1.984 0.749 0.720 0.889 0.778 CB 0.959 10 residues pruned to eliminate duplicates Z: 12 10.450 1.943 0.766 0.506 0.818 0.636 CB 1.116 12 residues pruned to eliminate duplicates Z: 6 2.584 1.685 0.164 0.361 0.600 0.400 N 1.141 6 residues pruned to eliminate duplicates Z: 13 3.154 1.977 0.242 0.220 0.500 0.167 CB 1.031 13 residues pruned to eliminate duplicates Z: 13 4.918 1.885 0.092 0.216 0.833 0.167 CB 1.156 11 residues pruned to eliminate duplicates Z: 7 11.144 1.981 0.574 0.828 1.000 0.667 CB 1.099 14 residues pruned to eliminate duplicates Z: 6 8.723 1.990 0.229 0.787 0.800 0.600 N 1.549 6 residues pruned to eliminate duplicates Z: 21 10.857 2.002 0.472 0.362 0.650 0.500 N 1.471 22 residues pruned to eliminate duplicates Z: 8 8.326 1.941 0.574 0.704 1.000 0.714 CB 0.856 7 residues pruned to eliminate duplicates Z: 7 10.475 1.896 0.640 0.693 0.833 0.333 CB 1.383 7 residues pruned to eliminate duplicates Z: 16 14.440 2.247 0.498 0.415 0.800 0.400 CB 1.513 16 residues pruned to eliminate duplicates Z: 15 14.278 2.279 0.303 0.432 0.857 0.571 CB 1.608 15 residues pruned to eliminate duplicates Z: 14 11.821 2.177 0.459 0.313 0.769 0.231 N 1.651 14 residues pruned to eliminate duplicates Z: 10 10.345 2.382 0.126 0.396 0.889 0.667 CB 1.614 10 residues pruned to eliminate duplicates Z: 15 11.004 2.020 0.393 0.376 0.857 0.143 CB 1.391 15 residues pruned to eliminate duplicates Z: 13 6.350 2.165 0.250 0.434 0.583 0.417 CB 1.243 13 residues pruned to eliminate duplicates Z: 10 7.203 2.273 0.402 0.301 0.778 0.333 CB 1.210 10 residues pruned to eliminate duplicates Z: 18 8.973 2.126 0.208 0.371 0.824 0.294 CB 1.182 18 residues pruned to eliminate duplicates Z: 12 9.500 2.112 0.342 0.253 0.909 0.273 CB 1.477 12 residues pruned to eliminate duplicates Z: 21 23.569 2.206 0.532 0.686 0.950 0.600 CB 1.384 21 residues pruned to eliminate duplicates Z: 23 12.293 2.070 0.360 0.491 0.727 0.500 CB 1.292 23 residues pruned to eliminate duplicates Z: 22 21.797 2.123 0.546 0.684 0.905 0.524 CB 1.353 22 residues pruned to eliminate duplicates Z: 20 19.193 2.127 0.400 0.626 0.895 0.632 CB 1.467 20 residues pruned to eliminate duplicates Z: 26 16.752 2.036 0.347 0.515 0.920 0.560 CB 1.309 26 residues pruned to eliminate duplicates Z: 12 12.639 2.033 0.860 0.664 0.727 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 13 12.428 2.021 0.912 0.613 0.667 0.500 CB 1.251 13 residues pruned to eliminate duplicates Z: 9 13.599 2.164 0.525 0.642 0.875 0.500 CB 1.458 9 residues pruned to eliminate duplicates Z: 23 18.031 2.079 0.471 0.579 0.864 0.500 CB 1.348 23 residues pruned to eliminate duplicates Z: 9 15.644 2.119 0.778 0.641 0.875 0.625 CB 1.470 9 residues pruned to eliminate duplicates Z: 19 18.170 2.137 0.718 0.709 0.833 0.500 CB 1.158 19 residues pruned to eliminate duplicates Z: 16 19.446 1.981 0.735 0.736 0.933 0.600 CB 1.267 16 residues pruned to eliminate duplicates Z: 15 22.198 2.040 0.932 0.737 0.929 0.571 CB 1.311 15 residues pruned to eliminate duplicates Z: 22 24.721 2.101 0.655 0.762 0.952 0.476 CB 1.291 22 residues pruned to eliminate duplicates Z: 13 10.769 1.882 0.776 0.614 0.750 0.583 CB 1.113 13 residues pruned to eliminate duplicates Z: 31 18.384 1.969 0.603 0.548 0.900 0.400 CB 1.128 31 residues pruned to eliminate duplicates Z: 16 16.658 1.967 0.930 0.709 0.800 0.400 CB 1.171 16 residues pruned to eliminate duplicates Z: 19 10.535 1.911 0.330 0.510 0.889 0.500 CB 1.087 19 residues pruned to eliminate duplicates Z: 7 2.497 1.317 0.729 0.491 0.667 0.333 CB 0.678 6 residues pruned to eliminate duplicates Z: 12 10.621 1.736 0.641 0.805 1.000 0.545 CB 0.862 11 residues pruned to eliminate duplicates Z: 22 19.605 2.158 0.175 0.865 0.952 0.857 CB 1.297 22 residues pruned to eliminate duplicates Z: 11 10.416 1.920 0.626 0.540 0.900 0.300 CB 1.127 11 residues pruned to eliminate duplicates Z: 16 12.749 2.135 0.331 0.630 0.933 0.600 CB 1.099 16 residues pruned to eliminate duplicates Z: 13 8.623 2.041 0.388 0.646 0.917 0.500 CB 0.836 13 residues pruned to eliminate duplicates Z: 21 12.971 2.060 0.621 0.485 0.800 0.500 CB 1.102 21 residues pruned to eliminate duplicates Z: 15 20.963 2.017 0.766 0.755 1.000 0.643 N 1.253 20 residues pruned to eliminate duplicates Z: 15 15.768 2.023 0.775 0.808 0.786 0.571 CB 1.142 14 residues pruned to eliminate duplicates Z: 23 23.426 2.039 0.703 0.781 0.864 0.455 CB 1.300 23 residues pruned to eliminate duplicates Z: 24 27.701 2.045 0.707 0.823 0.957 0.652 CB 1.307 24 residues pruned to eliminate duplicates Z: 15 17.845 2.150 0.675 0.684 0.857 0.714 CB 1.305 15 residues pruned to eliminate duplicates Z: 19 13.841 2.112 0.549 0.594 0.778 0.556 CB 1.172 19 residues pruned to eliminate duplicates Z: 25 18.345 2.085 0.445 0.702 0.875 0.625 CB 1.181 25 residues pruned to eliminate duplicates Z: 22 22.842 2.165 0.712 0.688 0.905 0.714 CB 1.252 23 residues pruned to eliminate duplicates Z: 23 27.947 2.108 0.743 0.837 0.955 0.818 CB 1.270 21 residues pruned to eliminate duplicates Z: 26 27.949 2.025 0.876 0.770 0.920 0.640 CB 1.260 25 residues pruned to eliminate duplicates Z: 10 18.530 2.014 1.227 0.576 0.889 0.556 CB 1.440 11 residues pruned to eliminate duplicates Z: 21 24.054 2.100 0.864 0.815 0.850 0.650 CB 1.229 21 residues pruned to eliminate duplicates Z: 17 13.050 2.077 0.602 0.537 0.812 0.438 CB 1.165 17 residues pruned to eliminate duplicates Z: 10 6.746 1.999 0.184 0.474 0.667 0.444 CB 1.463 10 residues pruned to eliminate duplicates Z: 9 13.750 2.009 0.679 0.645 0.875 0.500 CB 1.439 9 residues pruned to eliminate duplicates Z: 17 17.077 2.076 0.863 0.672 0.750 0.438 CB 1.256 17 residues pruned to eliminate duplicates Z: 9 11.184 1.638 0.658 0.543 1.000 0.750 N 1.396 Z: 7 8.736 1.756 0.467 0.628 0.833 0.500 CB 1.471 7 residues pruned to eliminate duplicates Z: 13 7.172 1.523 0.538 0.363 0.833 0.500 N 1.229 13 residues pruned to eliminate duplicates Z: 9 7.487 1.536 0.609 0.420 0.875 0.625 N 1.330 9 residues pruned to eliminate duplicates Z: 10 11.365 1.580 0.808 0.459 1.000 0.556 N 1.382 9 residues pruned to eliminate duplicates Z: 8 8.574 1.563 0.557 0.661 0.857 0.429 N 1.338 8 residues pruned to eliminate duplicates Z: 12 2.423 1.775 0.014 0.159 0.818 0.273 CB 0.753 Z: 6 9.840 2.014 0.750 0.501 0.800 0.200 CB 1.559 Z: 6 7.019 2.016 0.656 0.490 0.600 0.400 CB 1.583 6 residues pruned to eliminate duplicates Z: 6 8.078 1.986 0.351 0.443 1.000 0.200 CB 1.428 6 residues pruned to eliminate duplicates Z: 6 4.782 1.884 0.560 0.484 0.600 0.200 CB 1.233 6 residues pruned to eliminate duplicates Z: 7 7.362 1.956 0.139 0.451 1.000 0.333 CB 1.419 6 residues pruned to eliminate duplicates Z: 9 6.650 1.814 0.293 0.524 0.875 0.375 CB 1.119 9 residues pruned to eliminate duplicates Z: 10 6.402 1.891 0.941 0.514 0.778 0.333 CB 0.737 11 residues pruned to eliminate duplicates Z: 16 10.202 1.779 0.670 0.650 0.667 0.400 CB 1.157 16 residues pruned to eliminate duplicates Z: 18 12.998 1.921 0.496 0.669 0.824 0.353 CB 1.140 18 residues pruned to eliminate duplicates Z: 8 4.362 1.863 0.255 0.615 0.714 0.429 CB 0.886 8 residues pruned to eliminate duplicates Z: 12 8.195 1.851 0.405 0.567 1.000 0.455 CB 0.890 12 residues pruned to eliminate duplicates Z: 10 9.312 1.852 0.287 0.772 0.889 0.444 CB 1.152 10 residues pruned to eliminate duplicates Z: 17 15.521 1.957 0.542 0.637 0.938 0.625 CB 1.206 17 residues pruned to eliminate duplicates Z: 14 9.383 1.935 0.250 0.488 0.846 0.462 CB 1.288 14 residues pruned to eliminate duplicates Z: 33 14.929 1.858 0.476 0.367 0.938 0.344 CB 1.184 33 residues pruned to eliminate duplicates Z: 17 10.940 1.932 0.503 0.564 0.750 0.375 CB 1.180 17 residues pruned to eliminate duplicates Z: 13 9.589 1.914 0.415 0.592 0.833 0.500 N 1.122 13 residues pruned to eliminate duplicates Z: 13 7.296 1.833 0.710 0.419 0.667 0.167 CB 1.097 13 residues pruned to eliminate duplicates Z: 20 11.139 1.909 0.306 0.553 0.789 0.526 CB 1.233 20 residues pruned to eliminate duplicates Z: 14 9.129 1.928 0.101 0.511 0.846 0.308 CB 1.395 16 residues pruned to eliminate duplicates Z: 9 15.139 1.785 0.509 0.834 1.000 0.750 CB 1.489 8 residues pruned to eliminate duplicates Z: 8 14.542 2.032 0.343 0.829 1.000 0.857 CB 1.515 8 residues pruned to eliminate duplicates Z: 6 3.854 1.690 -0.007 0.658 0.800 0.800 CB 1.109 6 residues pruned to eliminate duplicates Z: 6 2.856 1.686 -0.051 0.428 1.000 0.000 CB 0.860 7 residues pruned to eliminate duplicates Z: 8 4.659 1.650 0.312 0.747 0.857 0.857 CB 0.761 12 residues pruned to eliminate duplicates Z: 11 9.858 1.667 0.426 0.707 1.000 0.700 CB 1.087 11 residues pruned to eliminate duplicates Z: 10 6.830 1.446 0.549 0.633 1.000 0.667 CB 0.897 10 residues pruned to eliminate duplicates Z: 7 3.360 1.726 -0.008 0.642 0.833 0.667 CB 0.842 7 residues pruned to eliminate duplicates Z: 9 8.259 1.709 0.379 0.642 1.000 0.500 CB 1.085 9 residues pruned to eliminate duplicates Z: 12 7.827 1.645 0.411 0.568 0.909 0.455 CB 1.047 12 residues pruned to eliminate duplicates Z: 12 6.205 1.605 0.153 0.535 0.909 0.455 CB 1.075 12 residues pruned to eliminate duplicates Z: 18 7.105 1.619 0.208 0.496 0.882 0.353 CB 1.002 20 residues pruned to eliminate duplicates Z: 12 8.592 1.582 0.531 0.692 0.909 0.636 CB 0.987 12 residues pruned to eliminate duplicates Z: 11 8.451 1.740 0.343 0.644 0.900 0.500 CB 1.110 11 residues pruned to eliminate duplicates Z: 6 3.964 1.487 0.204 0.595 0.800 0.600 O 1.129 275 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 9 E: 6 F: 6 G: 10 H: 27 I: 9 J: 13 K: 20 L: 21 M: 10 N: 31 O: 24 P: 10 Q: 7 R: 35 S: 18 CC for partial structure against native data = 15.34 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.580, Connect. = 0.684 for dens.mod. cycle 1 = 0.301, Contrast = 0.666, Connect. = 0.710 for dens.mod. cycle 2 = 0.301, Contrast = 0.712, Connect. = 0.742 for dens.mod. cycle 3 = 0.301, Contrast = 0.706, Connect. = 0.749 for dens.mod. cycle 4 = 0.301, Contrast = 0.703, Connect. = 0.753 for dens.mod. cycle 5 = 0.301, Contrast = 0.698, Connect. = 0.757 for dens.mod. cycle 6 = 0.301, Contrast = 0.694, Connect. = 0.759 for dens.mod. cycle 7 = 0.301, Contrast = 0.691, Connect. = 0.762 for dens.mod. cycle 8 = 0.301, Contrast = 0.687, Connect. = 0.763 for dens.mod. cycle 9 = 0.301, Contrast = 0.684, Connect. = 0.764 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 0.651 0.694 0.699 0.702 0.665 0.636 0.597 0.551 0.544 0.512 0.804 0.841 0.850 0.851 0.828 0.794 0.748 0.686 0.679 0.639 N 4229 4253 4302 4186 4366 4083 4248 4515 4067 4039 Estimated mean FOM = 0.626 Pseudo-free CC = 64.98 % Best trace (cycle 2 with CC 24.73%) was saved as ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 28.6 - FFTs and peak-searches 97.5 - Sphere of influence 2.9 - Rest of density modification 0.0 - Alpha-helix search 5754.7 - Tripeptide search 19722.2 - Chain tracing 0.0 - NCS analysis 158.4 - B-value refinement for trace 0.9 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 08:01:35 Total time: 25765.73 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 435.18 Used memory is bytes: 86272152