null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:43:46 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.ins Phases from ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.phi Native data from ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.hkl Listing output to ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.lst Phases output to ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.phs Poly-Ala trace output to ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 2 1 Allowed origin shift code: 10 34672 Reflections read from file ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.phi 34672 Reflections read from file ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.hkl 34672 Unique data, highest resolution = 2.340 Angstroms Anisotropic scaling: intensities multiplied by 0.000456h^2 +0.000456k^2 -0.000031l^2 +0.000000kl +0.000000hl +0.000456hk 159 Reflections with d > 2.540 and 0 in range 2.540 > d > 2.340 added Density sharpening factor set to 0.24 Fourier grid = 128 x 128 x 62 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.454 ** -f missing ?? ** = 0.268, Contrast = 0.251, Connect. = 0.669 for dens.mod. cycle 1 = 0.270, Contrast = 0.271, Connect. = 0.645 for dens.mod. cycle 2 = 0.272, Contrast = 0.416, Connect. = 0.712 for dens.mod. cycle 3 = 0.276, Contrast = 0.519, Connect. = 0.742 for dens.mod. cycle 4 = 0.281, Contrast = 0.605, Connect. = 0.761 for dens.mod. cycle 5 = 0.290, Contrast = 0.665, Connect. = 0.772 for dens.mod. cycle 6 = 0.296, Contrast = 0.703, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.739, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.760, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2201 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 531 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.108 1.680 0.341 0.585 0.833 0.500 CB 1.024 B: 6 6.122 1.774 0.581 0.718 0.800 0.400 CB 1.001 C: 7 4.081 1.416 0.304 0.814 1.000 0.833 CB 0.686 D: 11 9.195 1.669 0.543 0.815 0.900 0.700 CB 0.954 E: 6 4.640 1.530 0.361 0.707 1.000 0.600 CB 0.826 F: 7 6.649 1.640 0.243 0.483 1.000 0.667 CB 1.355 G: 6 2.174 1.508 0.791 0.373 0.600 0.400 CB 0.687 H: 6 2.158 1.792 0.328 0.559 0.800 0.800 CB 0.479 I: 15 8.779 1.660 0.627 0.800 0.857 0.571 CB 0.780 J: 8 5.778 1.621 0.167 0.814 1.000 0.857 CB 0.878 K: 9 6.874 1.577 0.633 0.520 0.875 0.375 C 1.057 7 residues pruned to eliminate duplicates L: 14 6.371 1.482 0.727 0.719 0.846 0.692 CB 0.669 M: 15 14.554 1.655 0.594 0.751 0.857 0.643 O 1.375 N: 10 4.613 1.498 0.357 0.333 0.778 0.444 N 1.167 O: 7 3.263 1.520 0.238 0.596 0.833 0.500 CB 0.775 P: 11 8.044 1.723 0.364 0.686 0.900 0.700 CB 1.014 11 residues pruned to eliminate duplicates Q: 8 4.745 1.481 0.901 0.387 0.714 0.429 CB 1.005 4 residues pruned to eliminate duplicates R: 8 2.281 1.536 -0.039 0.239 0.857 0.429 CB 0.923 S: 8 5.213 1.615 0.396 0.470 0.857 0.714 CB 1.051 T: 9 7.452 1.489 0.601 0.814 0.750 0.625 N 1.122 9 residues pruned to eliminate duplicates U: 9 5.135 1.571 0.534 0.476 0.875 0.500 CB 0.882 V: 7 4.550 1.577 0.635 0.829 0.500 0.500 CB 1.084 7 residues pruned to eliminate duplicates W: 6 3.081 1.656 0.055 0.746 0.800 0.800 CB 0.792 X: 11 8.459 1.564 0.799 0.822 0.900 0.700 CB 0.799 Y: 15 4.321 1.527 0.085 0.517 0.786 0.357 CB 0.873 15 residues pruned to eliminate duplicates Z: 12 3.664 1.525 0.217 0.253 0.818 0.364 CB 0.966 Z: 8 10.174 1.690 0.608 0.852 1.000 0.571 CB 1.046 8 residues pruned to eliminate duplicates Z: 15 11.363 1.691 0.632 0.799 0.857 0.357 CB 0.989 15 residues pruned to eliminate duplicates 6 1.175 1.294 0.404 0.311 0.400 0.400 CB 0.891 ? Z: 12 5.146 1.634 0.425 0.475 0.727 0.455 CB 0.940 Z: 10 10.695 1.812 0.932 0.894 1.000 0.889 CB 0.731 6 residues pruned to eliminate duplicates Z: 9 4.399 1.715 0.315 0.182 0.750 0.500 CB 1.348 Z: 7 7.122 1.570 0.491 0.834 0.833 0.667 CB 1.117 Z: 7 7.872 1.512 0.261 0.704 1.000 0.667 CB 1.400 6 residues pruned to eliminate duplicates Z: 14 10.043 1.607 0.379 0.792 0.769 0.462 CB 1.264 13 residues pruned to eliminate duplicates Z: 6 2.342 1.311 0.509 0.279 0.800 0.200 CB 0.849 Z: 7 4.106 1.657 0.157 0.507 0.667 0.333 N 1.302 Z: 13 9.763 1.711 0.644 0.750 0.750 0.500 CB 1.069 14 residues pruned to eliminate duplicates Z: 6 5.354 1.688 0.387 0.507 1.000 0.600 N 1.016 Z: 9 5.188 1.702 0.506 0.346 0.750 0.375 CB 1.128 12 residues pruned to eliminate duplicates Z: 11 11.957 1.686 0.543 0.846 0.800 0.400 CB 1.349 11 residues pruned to eliminate duplicates Z: 7 5.869 1.729 0.366 0.749 0.833 0.833 CB 0.975 7 residues pruned to eliminate duplicates Z: 7 4.874 1.491 0.894 0.522 0.667 0.333 CB 1.034 Z: 9 5.792 1.533 0.346 0.592 0.875 0.625 CB 1.039 Z: 6 3.528 1.655 0.357 0.532 0.600 0.600 CB 1.134 6 residues pruned to eliminate duplicates Z: 12 6.643 1.552 0.766 0.811 1.000 0.818 CB 0.557 11 residues pruned to eliminate duplicates Z: 6 3.507 1.375 0.478 0.849 1.000 0.800 CB 0.572 Z: 7 6.162 1.580 0.623 0.657 0.833 0.500 CB 1.017 Z: 7 2.999 1.719 0.199 0.431 0.500 0.333 CB 1.277 Z: 7 5.195 1.592 0.328 0.372 0.833 0.500 CB 1.380 Z: 7 7.126 1.679 0.508 0.557 0.833 0.667 CB 1.305 Z: 7 2.787 1.554 0.107 0.248 0.833 0.500 CB 1.061 Z: 6 4.350 1.664 0.311 0.415 0.800 0.400 N 1.219 Z: 6 3.778 1.270 0.250 0.664 0.800 0.600 CA 1.143 Z: 9 3.211 1.525 0.288 0.232 0.750 0.500 N 1.052 Z: 9 4.427 1.648 0.112 0.423 0.750 0.500 CB 1.235 Z: 11 8.787 1.735 0.751 0.639 0.800 0.600 CB 1.004 11 residues pruned to eliminate duplicates Z: 8 14.273 1.743 1.079 0.681 0.857 0.857 O 1.470 15 residues pruned to eliminate duplicates Z: 8 4.302 1.696 0.659 0.359 0.857 0.571 CB 0.785 Z: 13 9.505 1.616 0.230 0.800 1.000 0.833 CB 1.063 13 residues pruned to eliminate duplicates 6 1.885 1.563 0.173 0.325 0.600 0.600 CB 0.928 ? Z: 6 6.061 1.458 0.505 0.857 1.000 0.800 CB 0.911 6 residues pruned to eliminate duplicates Z: 15 4.725 1.501 0.300 0.354 0.714 0.429 N 1.061 Z: 9 7.169 1.717 0.652 0.891 0.875 0.500 CB 0.734 Z: 8 6.743 1.795 0.446 0.542 0.857 0.571 CB 1.099 6 1.599 1.042 0.319 0.442 0.800 0.600 O 0.690 ? Z: 7 2.123 1.375 0.208 0.700 0.667 0.167 N 0.652 7 residues pruned to eliminate duplicates Z: 11 6.223 1.678 0.366 0.550 1.000 0.700 CB 0.817 Z: 10 4.072 1.575 0.760 0.261 0.556 0.222 CB 1.157 Z: 12 13.245 1.602 0.563 0.895 1.000 1.000 CB 1.144 11 residues pruned to eliminate duplicates Z: 11 7.672 1.636 0.224 0.535 0.900 0.600 CA 1.300 11 residues pruned to eliminate duplicates Z: 6 2.962 1.655 0.267 0.664 0.800 0.800 CB 0.679 Z: 6 2.982 1.444 0.152 0.587 0.800 0.800 C 0.922 Z: 6 4.747 1.712 0.412 0.559 1.000 0.400 CB 0.830 Z: 14 14.848 1.611 0.584 0.821 0.923 0.615 CB 1.323 15 residues pruned to eliminate duplicates Z: 8 8.070 1.527 0.670 0.823 0.857 0.429 CB 1.055 Z: 6 5.227 1.610 0.482 0.433 0.800 0.600 CB 1.313 6 residues pruned to eliminate duplicates Z: 8 3.150 1.381 1.039 0.792 0.857 0.429 CB 0.382 8 residues pruned to eliminate duplicates Z: 7 2.284 1.362 0.319 0.157 0.833 0.500 N 0.947 Z: 8 3.892 1.500 0.055 0.365 1.000 0.714 CB 1.074 Z: 12 3.712 1.532 0.420 0.290 0.727 0.545 CB 0.896 7 residues pruned to eliminate duplicates Z: 6 2.235 1.539 -0.032 0.511 0.600 0.600 CB 1.106 4 residues pruned to eliminate duplicates Z: 7 3.587 1.614 0.350 0.242 0.833 0.500 CB 1.088 Z: 12 3.252 1.414 0.454 0.212 0.636 0.545 N 1.054 Z: 8 8.197 1.660 0.900 0.475 0.857 0.714 N 1.176 13 residues pruned to eliminate duplicates Z: 6 3.097 1.448 0.059 0.618 0.800 0.600 N 1.010 Z: 12 5.231 1.465 0.383 0.518 0.818 0.636 CB 0.934 Z: 8 4.777 1.528 0.778 0.617 0.714 0.429 CB 0.833 Z: 7 2.800 1.619 0.152 0.304 0.667 0.333 CB 1.144 4 residues pruned to eliminate duplicates Z: 9 7.772 1.566 0.722 0.373 1.000 0.375 N 1.167 10 residues pruned to eliminate duplicates Z: 7 5.559 1.561 0.932 0.386 0.833 0.333 O 1.020 8 1.987 1.351 0.309 0.129 0.857 0.429 CB 0.788 ? Z: 6 5.708 1.527 0.591 0.661 0.800 0.800 N 1.131 Z: 11 5.612 1.782 0.324 0.401 0.700 0.500 N 1.192 8 residues pruned to eliminate duplicates Z: 6 4.388 1.527 1.008 0.423 0.600 0.400 CB 1.156 Z: 10 3.326 1.521 0.384 0.269 0.778 0.444 CB 0.881 3 residues pruned to eliminate duplicates Z: 10 6.777 1.599 0.610 0.501 0.667 0.333 CB 1.316 10 residues pruned to eliminate duplicates Z: 12 4.273 1.573 0.245 0.223 0.818 0.182 CB 1.112 Z: 6 3.029 1.451 0.713 0.736 1.000 0.600 CB 0.441 Z: 14 11.139 1.500 0.888 0.705 0.846 0.385 N 1.070 Z: 9 7.012 1.410 0.900 0.819 0.750 0.375 CB 0.935 Z: 6 2.673 1.556 0.151 0.294 0.600 0.400 CB 1.401 6 residues pruned to eliminate duplicates Z: 6 6.516 1.419 0.719 0.562 1.000 0.600 N 1.125 Z: 9 9.373 1.455 0.586 0.839 1.000 0.625 CB 1.073 9 residues pruned to eliminate duplicates Z: 7 4.776 1.561 0.548 0.430 0.667 0.500 CB 1.301 Z: 6 6.106 1.587 0.606 0.492 0.800 0.600 CB 1.351 Z: 11 6.894 1.536 0.603 0.433 0.900 0.600 CB 1.055 Z: 6 3.203 1.541 0.721 0.282 0.600 0.400 O 1.152 Z: 11 14.088 1.701 0.912 0.816 0.900 0.800 CB 1.157 11 residues pruned to eliminate duplicates Z: 7 6.419 1.447 0.715 0.611 1.000 0.167 CB 0.950 Z: 6 4.491 1.461 0.786 0.501 0.600 0.600 C 1.282 6 residues pruned to eliminate duplicates Z: 12 6.850 1.345 0.871 0.749 0.909 0.636 CB 0.723 12 residues pruned to eliminate duplicates Z: 6 3.051 1.385 0.889 0.352 0.800 0.400 CB 0.766 Z: 6 5.039 1.362 1.184 0.586 0.800 0.800 CB 0.872 Z: 6 4.820 1.426 0.160 0.768 1.000 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 8 3.773 1.520 0.167 0.356 0.714 0.429 CB 1.315 Z: 7 2.960 1.563 -0.019 0.537 0.833 0.667 CB 0.912 7 residues pruned to eliminate duplicates Z: 6 4.121 1.540 0.277 0.829 1.000 0.800 CB 0.705 Z: 8 6.602 1.640 0.580 0.725 0.857 0.429 CB 0.917 9 residues pruned to eliminate duplicates Z: 9 6.398 1.659 0.494 0.735 0.875 0.750 CB 0.845 8 residues pruned to eliminate duplicates Z: 6 3.096 1.135 0.406 0.749 1.000 1.000 CB 0.695 Z: 10 4.568 1.511 0.797 0.406 0.778 0.556 CB 0.796 6 residues pruned to eliminate duplicates Z: 9 3.930 1.382 0.621 0.266 0.875 0.500 CB 0.926 13 residues pruned to eliminate duplicates Z: 7 5.312 1.411 0.934 0.775 1.000 0.833 N 0.624 8 residues pruned to eliminate duplicates Z: 7 5.640 1.402 0.443 0.456 1.000 0.667 N 1.190 Z: 6 6.367 1.507 0.648 0.434 1.000 0.600 CA 1.228 Z: 7 3.810 1.766 0.549 0.321 0.500 0.333 CB 1.385 13 residues pruned to eliminate duplicates Z: 6 8.775 1.613 0.480 0.832 1.000 0.400 CB 1.234 6 residues pruned to eliminate duplicates Z: 11 6.837 1.718 0.539 0.526 0.700 0.400 CB 1.139 10 residues pruned to eliminate duplicates Z: 7 3.732 1.628 0.174 0.286 0.833 0.333 CB 1.217 Z: 6 2.977 1.459 0.655 0.197 0.800 0.400 CB 0.989 Z: 9 3.568 1.627 0.261 0.302 0.750 0.250 CB 1.022 Z: 12 8.665 1.614 0.231 0.559 0.909 0.545 O 1.365 8 residues pruned to eliminate duplicates Z: 12 8.720 1.549 0.514 0.887 0.909 0.818 CB 0.889 8 residues pruned to eliminate duplicates Z: 7 4.485 1.456 0.432 0.746 0.833 0.667 CB 0.846 7 residues pruned to eliminate duplicates Z: 8 5.978 1.486 0.580 0.634 0.857 0.714 CB 0.990 Z: 18 14.896 1.542 0.848 0.795 0.882 0.706 CB 1.110 17 residues pruned to eliminate duplicates 6 1.760 1.303 0.233 0.416 0.600 0.600 CB 0.891 ? Z: 13 3.007 1.302 0.229 0.282 0.750 0.333 CB 0.925 Z: 6 2.393 1.446 0.392 0.282 0.600 0.600 CB 1.133 250 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 9 D: 9 E: 8 F: 14 G: 8 H: 9 I: 16 J: 12 K: 9 L: 14 M: 9 N: 11 O: 11 P: 7 Q: 6 R: 9 S: 11 T: 8 U: 8 V: 17 W: 6 X: 23 CC for partial structure against native data = 14.50 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.767, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.866, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.885, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.894, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.896, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.897, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.895, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.895, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.893, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2147 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 469 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 16.041 1.947 0.420 0.798 0.938 0.625 CB 1.192 B: 8 8.364 1.877 0.588 0.740 0.857 0.571 CB 0.998 C: 12 20.218 2.028 0.549 0.776 0.909 0.545 N 1.674 D: 9 11.361 2.089 0.373 0.765 0.750 0.500 CB 1.476 E: 8 11.911 1.997 0.450 0.713 0.857 0.714 CB 1.496 9 residues pruned to eliminate duplicates F: 11 10.475 1.917 0.533 0.783 0.700 0.500 CB 1.256 G: 11 8.475 1.767 0.472 0.672 0.700 0.500 CB 1.256 11 residues pruned to eliminate duplicates H: 10 13.936 2.126 0.218 0.834 0.889 0.667 CB 1.513 10 residues pruned to eliminate duplicates I: 13 14.000 1.735 0.783 0.804 0.917 0.833 CB 1.093 J: 16 18.938 2.007 0.598 0.738 1.000 0.533 CB 1.232 15 residues pruned to eliminate duplicates K: 10 10.257 2.053 0.361 0.786 0.889 0.667 CB 1.071 L: 10 14.401 1.980 0.577 0.747 0.889 0.667 CA 1.387 11 residues pruned to eliminate duplicates M: 21 14.277 2.049 0.581 0.336 0.800 0.500 N 1.473 9 residues pruned to eliminate duplicates N: 10 15.296 1.924 0.660 0.792 1.000 0.778 CB 1.235 11 residues pruned to eliminate duplicates O: 7 10.302 1.967 0.445 0.855 0.833 0.667 N 1.310 7 residues pruned to eliminate duplicates P: 16 15.057 1.786 0.562 0.791 0.733 0.600 CB 1.472 10 residues pruned to eliminate duplicates Q: 17 24.573 1.928 0.766 0.797 1.000 0.812 N 1.392 9 residues pruned to eliminate duplicates R: 7 5.568 1.704 -0.046 0.770 0.833 0.833 CB 1.322 S: 13 9.090 1.817 0.360 0.411 0.833 0.500 CA 1.398 T: 10 3.822 1.821 0.243 0.403 0.778 0.444 CB 0.801 U: 12 7.283 1.751 0.562 0.432 0.818 0.364 CB 1.052 V: 10 12.941 2.199 0.240 0.872 1.000 0.778 CB 1.153 9 residues pruned to eliminate duplicates W: 6 6.936 1.890 0.392 0.776 0.600 0.600 CA 1.539 X: 11 20.430 1.863 0.783 0.834 1.000 0.800 N 1.457 10 residues pruned to eliminate duplicates Y: 6 11.271 1.901 0.814 0.843 0.800 0.400 CB 1.360 Z: 9 13.457 2.075 1.080 0.666 0.625 0.250 CB 1.512 9 residues pruned to eliminate duplicates Z: 9 12.289 2.120 0.423 0.782 0.875 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 4.202 1.982 0.153 0.249 0.833 0.333 CB 1.202 Z: 12 9.466 2.092 0.166 0.705 0.818 0.636 CB 1.187 12 residues pruned to eliminate duplicates Z: 9 11.648 2.084 0.218 0.586 0.875 0.750 CA 1.708 11 residues pruned to eliminate duplicates Z: 7 10.067 1.672 0.451 0.824 1.000 0.833 CA 1.280 Z: 6 3.052 1.637 0.150 0.498 0.800 0.600 CB 0.908 Z: 13 10.811 1.697 0.525 0.772 0.833 0.333 CB 1.137 13 residues pruned to eliminate duplicates Z: 10 17.775 1.689 1.055 0.737 1.000 0.444 O 1.380 Z: 9 8.171 1.767 0.586 0.461 0.875 0.375 CB 1.226 Z: 8 3.833 1.857 -0.056 0.411 0.714 0.429 CB 1.270 8 residues pruned to eliminate duplicates Z: 6 6.453 1.980 0.829 0.788 1.000 0.800 CB 0.619 Z: 14 17.548 1.873 0.407 0.814 1.000 0.615 N 1.406 12 residues pruned to eliminate duplicates Z: 10 9.531 1.863 0.603 0.700 0.667 0.222 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 11.190 1.890 0.997 0.800 1.000 0.625 CB 0.806 9 residues pruned to eliminate duplicates Z: 7 9.557 2.035 0.252 0.833 1.000 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 14 14.499 1.974 0.216 0.881 1.000 0.846 CB 1.213 8 residues pruned to eliminate duplicates Z: 9 5.822 1.973 0.192 0.367 0.625 0.375 CB 1.614 9 residues pruned to eliminate duplicates Z: 21 13.931 1.903 0.555 0.609 0.850 0.500 CB 1.117 21 residues pruned to eliminate duplicates Z: 7 4.812 1.643 0.708 0.249 0.833 0.667 CB 1.122 Z: 8 12.096 1.808 0.650 0.741 0.857 0.429 N 1.440 Z: 7 6.494 1.741 0.268 0.769 1.000 0.667 CB 0.946 Z: 8 5.912 1.768 0.381 0.731 0.714 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 12 6.420 2.029 0.265 0.346 0.727 0.636 N 1.226 12 residues pruned to eliminate duplicates Z: 7 3.255 1.546 0.322 0.700 1.000 0.667 CB 0.542 Z: 6 6.648 1.823 0.518 0.877 0.800 0.800 O 0.975 Z: 7 8.363 1.889 0.427 0.663 0.833 0.833 CB 1.306 Z: 6 11.887 1.954 0.838 0.769 0.800 0.400 CB 1.458 6 residues pruned to eliminate duplicates Z: 8 8.737 1.908 0.273 0.817 1.000 0.429 CB 1.033 8 residues pruned to eliminate duplicates Z: 12 8.511 1.728 0.484 0.718 0.909 0.818 CB 0.905 10 residues pruned to eliminate duplicates Z: 16 15.062 1.920 0.591 0.769 0.800 0.533 CB 1.254 16 residues pruned to eliminate duplicates Z: 7 5.938 1.716 0.624 0.855 1.000 0.500 CB 0.642 4 residues pruned to eliminate duplicates Z: 9 9.731 1.762 0.353 0.695 1.000 0.750 CB 1.207 7 residues pruned to eliminate duplicates Z: 6 11.528 1.782 0.885 0.793 1.000 0.600 N 1.187 11 residues pruned to eliminate duplicates Z: 7 4.969 1.749 -0.016 0.683 0.667 0.500 CB 1.495 7 residues pruned to eliminate duplicates Z: 11 17.950 1.882 0.894 0.827 1.000 0.800 CB 1.200 11 residues pruned to eliminate duplicates Z: 7 8.698 1.749 0.581 0.716 1.000 0.500 CB 1.056 7 residues pruned to eliminate duplicates Z: 12 12.107 1.887 0.573 0.739 0.909 0.545 CB 1.092 12 residues pruned to eliminate duplicates Z: 8 7.623 1.865 0.219 0.752 0.857 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 6 7.936 1.933 0.187 0.766 1.000 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 14 17.529 1.969 0.300 0.798 0.923 0.615 CB 1.586 14 residues pruned to eliminate duplicates Z: 7 8.223 1.551 0.789 0.819 1.000 0.667 CB 0.917 8 residues pruned to eliminate duplicates Z: 14 11.268 2.009 0.371 0.843 0.923 0.846 CB 0.915 14 residues pruned to eliminate duplicates Z: 8 6.030 1.667 0.588 0.441 0.857 0.571 CB 1.068 Z: 6 6.004 1.671 0.926 0.692 0.800 0.600 CB 0.875 5 residues pruned to eliminate duplicates 6 1.303 1.562 0.187 0.169 0.400 0.200 CB 1.174 ? Z: 7 3.145 1.556 0.389 0.309 0.667 0.333 C 1.101 Z: 8 7.437 1.781 0.912 0.674 0.857 0.571 CB 0.821 Z: 20 14.195 1.812 0.908 0.778 0.842 0.632 CB 0.875 18 residues pruned to eliminate duplicates Z: 7 5.988 1.737 0.822 0.244 1.000 0.333 CB 1.039 Z: 9 11.213 1.719 1.090 0.864 0.750 0.375 CB 1.079 7 residues pruned to eliminate duplicates Z: 15 17.527 1.857 0.606 0.739 0.857 0.429 N 1.479 15 residues pruned to eliminate duplicates Z: 8 8.218 1.580 0.807 0.892 0.857 0.714 O 0.912 8 residues pruned to eliminate duplicates Z: 8 9.447 2.006 0.283 0.501 0.857 0.429 CB 1.617 8 residues pruned to eliminate duplicates Z: 7 3.173 1.549 0.277 0.358 0.833 0.500 CB 0.916 Z: 16 18.301 2.028 0.379 0.750 0.933 0.733 CB 1.449 16 residues pruned to eliminate duplicates Z: 8 3.705 1.710 -0.111 0.555 0.857 0.857 CB 1.019 7 residues pruned to eliminate duplicates Z: 10 6.796 1.736 0.235 0.530 0.778 0.444 CB 1.320 Z: 13 6.171 1.745 0.444 0.745 0.833 0.500 CB 0.682 9 residues pruned to eliminate duplicates Z: 6 6.704 1.628 0.357 0.742 1.000 0.400 O 1.092 Z: 9 5.778 1.677 0.236 0.389 1.000 0.625 CB 1.109 Z: 8 5.535 1.803 0.213 0.553 0.857 0.857 CB 1.060 8 residues pruned to eliminate duplicates Z: 7 3.722 1.779 0.132 0.656 0.833 0.667 CB 0.784 6 residues pruned to eliminate duplicates Z: 15 21.337 1.844 0.437 0.866 1.000 0.643 O 1.575 14 residues pruned to eliminate duplicates Z: 12 11.514 1.700 0.733 0.815 1.000 0.727 CB 0.896 12 residues pruned to eliminate duplicates Z: 20 11.156 1.843 0.301 0.402 0.895 0.526 CB 1.322 20 residues pruned to eliminate duplicates Z: 9 9.668 1.570 0.450 0.880 1.000 0.375 CB 1.088 8 residues pruned to eliminate duplicates Z: 7 7.360 1.647 0.360 0.525 1.000 0.667 CB 1.309 Z: 6 5.807 1.520 0.560 0.448 1.000 0.600 CB 1.156 Z: 11 7.325 1.960 0.347 0.383 0.700 0.500 N 1.420 9 residues pruned to eliminate duplicates Z: 6 3.141 1.376 0.123 0.428 1.000 0.600 CB 0.980 Z: 20 5.087 1.675 0.533 0.266 0.579 0.211 N 1.024 12 residues pruned to eliminate duplicates Z: 8 8.177 1.969 0.476 0.651 0.714 0.429 N 1.294 8 residues pruned to eliminate duplicates Z: 20 10.164 1.948 0.463 0.536 0.684 0.474 CB 1.154 20 residues pruned to eliminate duplicates Z: 11 9.491 1.720 0.574 0.713 0.800 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 10 6.900 1.574 0.472 0.617 0.889 0.667 N 1.000 10 residues pruned to eliminate duplicates Z: 7 4.967 1.547 0.489 0.632 0.833 0.667 N 0.933 Z: 20 8.591 1.740 0.627 0.298 0.737 0.474 CB 1.184 18 residues pruned to eliminate duplicates Z: 7 3.548 1.708 -0.134 0.367 1.000 0.333 CB 1.129 Z: 7 15.657 2.050 0.545 0.698 1.000 0.667 CA 1.684 7 residues pruned to eliminate duplicates Z: 7 7.062 1.765 0.843 0.579 0.667 0.333 CB 1.232 Z: 10 10.638 1.793 0.823 0.726 0.889 0.556 CB 0.995 10 residues pruned to eliminate duplicates Z: 16 13.989 2.001 0.222 0.718 0.933 0.600 CB 1.299 16 residues pruned to eliminate duplicates Z: 11 2.156 1.444 0.890 0.163 0.400 0.300 CB 0.941 6 1.951 0.832 0.821 0.693 1.000 0.600 CA 0.483 ? Z: 7 3.480 1.745 -0.205 0.467 1.000 0.833 CB 1.059 7 residues pruned to eliminate duplicates Z: 14 5.459 1.790 0.717 0.682 0.692 0.538 CB 0.602 24 residues pruned to eliminate duplicates Z: 12 4.889 1.668 0.440 0.283 0.818 0.455 CB 0.958 Z: 7 11.566 1.963 0.629 0.811 0.833 0.167 CB 1.352 6 residues pruned to eliminate duplicates Z: 7 3.697 1.712 0.261 0.688 0.667 0.667 CB 0.883 7 residues pruned to eliminate duplicates Z: 6 9.457 1.731 0.904 0.702 0.800 0.400 CB 1.334 6 residues pruned to eliminate duplicates Z: 9 3.932 1.605 0.703 0.285 0.625 0.375 CB 1.037 Z: 11 18.536 1.919 0.788 0.783 0.900 0.700 CB 1.480 11 residues pruned to eliminate duplicates Z: 6 2.582 1.691 0.150 0.295 0.600 0.400 CB 1.244 6 1.921 1.771 -0.006 0.744 0.800 0.800 CB 0.490 ? Z: 9 6.544 1.928 0.075 0.627 0.875 0.875 CB 1.132 11 residues pruned to eliminate duplicates Z: 7 4.671 1.521 0.424 0.738 0.833 0.333 CB 0.854 7 residues pruned to eliminate duplicates Z: 12 11.741 1.956 0.371 0.556 0.818 0.455 CB 1.528 9 residues pruned to eliminate duplicates Z: 6 3.828 1.622 0.439 0.785 1.000 0.800 CB 0.571 Z: 14 14.764 1.932 0.563 0.844 1.000 0.769 CB 1.009 14 residues pruned to eliminate duplicates Z: 7 2.299 1.438 0.733 0.261 0.667 0.500 CB 0.742 Z: 8 6.901 1.839 0.202 0.718 1.000 0.714 CB 0.969 7 residues pruned to eliminate duplicates Z: 8 5.092 1.506 0.488 0.391 0.714 0.571 N 1.349 Z: 9 5.309 1.909 0.189 0.385 0.875 0.500 N 1.068 9 residues pruned to eliminate duplicates Z: 11 5.988 1.736 0.851 0.204 0.700 0.500 N 1.196 Z: 9 11.111 1.800 0.379 0.714 0.875 0.500 N 1.490 9 residues pruned to eliminate duplicates Z: 12 3.326 1.504 0.026 0.334 0.727 0.455 CB 1.072 Z: 9 9.687 1.894 0.688 0.490 0.875 0.375 CB 1.236 Z: 10 7.497 1.839 0.292 0.470 0.889 0.556 CB 1.220 6 residues pruned to eliminate duplicates Z: 7 4.405 1.593 0.284 0.594 0.833 0.667 CB 0.964 Z: 6 4.823 1.712 0.163 0.564 0.800 0.600 CB 1.273 Z: 6 3.070 1.512 1.219 0.770 0.600 0.600 CB 0.537 Z: 11 9.911 1.874 0.460 0.602 0.900 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 6.788 2.073 -0.028 0.787 0.800 0.600 CB 1.463 6 residues pruned to eliminate duplicates Z: 6 2.942 1.487 0.102 0.339 0.800 0.600 N 1.196 Z: 16 14.862 1.929 0.253 0.841 1.000 0.667 CB 1.184 20 residues pruned to eliminate duplicates Z: 8 5.580 1.622 0.182 0.558 0.857 0.571 CB 1.214 Z: 13 4.765 1.712 0.373 0.364 0.833 0.500 CB 0.813 13 residues pruned to eliminate duplicates Z: 6 5.803 1.816 0.231 0.557 1.000 0.800 CB 1.098 7 residues pruned to eliminate duplicates Z: 7 5.509 1.764 0.191 0.454 0.833 0.833 CB 1.347 Z: 7 2.428 1.632 -0.191 0.317 0.833 0.667 CB 1.102 Z: 8 10.268 1.851 0.559 0.399 1.000 0.714 CB 1.496 8 residues pruned to eliminate duplicates Z: 11 16.474 2.135 0.523 0.830 1.000 0.900 CB 1.204 9 residues pruned to eliminate duplicates Z: 12 6.241 1.832 0.066 0.382 0.727 0.364 CB 1.502 12 residues pruned to eliminate duplicates Z: 9 7.062 1.655 0.431 0.753 0.875 0.625 CB 0.961 8 residues pruned to eliminate duplicates Z: 6 4.720 1.464 0.721 0.586 0.800 0.800 CB 0.964 Z: 12 6.189 1.655 0.095 0.429 1.000 0.455 CB 1.109 11 residues pruned to eliminate duplicates Z: 12 7.400 1.735 0.235 0.513 0.818 0.545 N 1.256 12 residues pruned to eliminate duplicates Z: 16 13.894 1.938 0.556 0.813 0.733 0.467 CB 1.235 25 residues pruned to eliminate duplicates Z: 7 4.490 1.737 0.477 0.316 0.667 0.500 CB 1.313 Z: 10 4.925 1.581 0.593 0.494 0.667 0.333 CB 0.984 Z: 7 7.962 1.639 0.855 0.567 0.833 0.500 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 4.543 1.490 0.365 0.490 0.833 0.500 CB 1.105 Z: 15 6.626 1.701 0.280 0.470 0.786 0.500 CB 1.067 10 residues pruned to eliminate duplicates 6 1.796 1.291 0.250 0.299 0.800 0.400 N 0.779 ? Z: 10 4.035 1.589 0.004 0.383 0.889 0.778 C 1.074 7 1.998 1.630 0.217 0.165 0.500 0.333 C 1.236 ? Z: 9 10.572 1.795 0.369 0.661 1.000 0.750 O 1.310 9 residues pruned to eliminate duplicates Z: 6 2.553 1.771 -0.004 0.586 0.800 0.600 CB 0.745 Using tripeptides from previous cycle as seeds Z: 11 9.543 2.043 0.230 0.840 1.000 0.700 CB 0.896 9 residues pruned to eliminate duplicates Z: 11 12.006 2.099 0.526 0.882 1.000 1.000 CB 0.858 11 residues pruned to eliminate duplicates Z: 7 5.763 2.049 0.557 0.697 0.667 0.667 CB 0.924 Z: 11 9.395 2.042 0.496 0.788 0.900 0.700 CB 0.839 18 residues pruned to eliminate duplicates Z: 11 9.819 2.108 0.328 0.752 0.900 0.800 CB 0.984 11 residues pruned to eliminate duplicates Z: 9 11.861 2.267 0.359 0.839 1.000 0.750 CB 1.016 9 residues pruned to eliminate duplicates Z: 13 10.521 1.982 0.257 0.767 0.917 0.667 CB 1.050 11 residues pruned to eliminate duplicates Z: 12 12.054 2.121 0.638 0.729 0.818 0.636 CB 1.041 12 residues pruned to eliminate duplicates Z: 6 6.045 1.730 0.527 0.387 1.000 0.400 CB 1.153 6 residues pruned to eliminate duplicates Z: 7 5.491 1.882 0.248 0.427 0.833 0.500 CB 1.236 Z: 7 7.010 1.722 0.482 0.643 0.833 0.667 CB 1.177 14 residues pruned to eliminate duplicates Z: 6 3.380 1.403 0.299 0.422 0.800 0.200 N 1.124 Z: 8 5.444 1.842 0.253 0.415 1.000 0.286 CB 0.974 6 residues pruned to eliminate duplicates Z: 7 3.964 1.468 0.477 0.390 0.833 0.167 O 1.006 Z: 8 5.991 1.821 0.092 0.534 0.857 0.714 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 4.659 1.721 0.058 0.489 1.000 0.750 CB 0.915 8 residues pruned to eliminate duplicates Z: 15 22.552 2.108 0.486 0.781 1.000 0.643 CB 1.502 22 residues pruned to eliminate duplicates Z: 17 21.927 1.953 0.675 0.775 1.000 0.688 CB 1.314 17 residues pruned to eliminate duplicates Z: 13 13.302 1.981 0.463 0.702 0.917 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 15 8.165 1.891 0.298 0.350 0.786 0.286 CB 1.330 11 residues pruned to eliminate duplicates Z: 10 11.900 2.019 0.460 0.653 0.778 0.444 CB 1.501 10 residues pruned to eliminate duplicates Z: 14 11.207 2.051 0.327 0.689 0.846 0.692 CB 1.135 14 residues pruned to eliminate duplicates Z: 19 18.917 1.896 0.544 0.722 0.944 0.444 CB 1.320 19 residues pruned to eliminate duplicates Z: 16 18.188 1.926 0.505 0.811 1.000 0.600 CB 1.236 16 residues pruned to eliminate duplicates Z: 13 9.672 2.047 0.428 0.563 0.583 0.417 CB 1.540 13 residues pruned to eliminate duplicates Z: 13 13.041 2.036 0.525 0.518 0.750 0.250 CB 1.587 13 residues pruned to eliminate duplicates Z: 20 13.047 1.882 0.374 0.630 0.895 0.421 CB 1.146 20 residues pruned to eliminate duplicates Z: 17 15.399 1.996 0.415 0.715 0.812 0.375 CB 1.381 17 residues pruned to eliminate duplicates Z: 11 6.625 1.711 0.611 0.694 0.800 0.300 CB 0.796 9 residues pruned to eliminate duplicates Z: 9 7.902 1.767 0.382 0.690 0.750 0.500 CB 1.282 9 residues pruned to eliminate duplicates Z: 8 4.594 1.882 0.864 0.637 0.571 0.286 CB 0.762 8 residues pruned to eliminate duplicates Z: 8 4.782 1.852 0.551 0.565 0.857 0.286 CB 0.689 8 residues pruned to eliminate duplicates Z: 7 4.851 1.774 0.506 0.628 0.500 0.333 CB 1.315 7 residues pruned to eliminate duplicates Z: 8 4.889 1.979 0.732 0.691 0.571 0.286 CB 0.792 8 residues pruned to eliminate duplicates Z: 8 4.451 1.888 0.182 0.750 0.714 0.000 CB 0.844 8 residues pruned to eliminate duplicates Z: 6 2.666 1.998 0.326 0.673 0.600 0.200 CB 0.639 6 residues pruned to eliminate duplicates Z: 7 6.056 1.779 0.325 0.551 0.833 0.333 CB 1.197 7 residues pruned to eliminate duplicates Z: 15 11.415 1.898 0.708 0.583 0.786 0.571 CB 1.105 17 residues pruned to eliminate duplicates Z: 10 4.853 1.724 0.701 0.844 0.889 0.444 CB 0.462 10 residues pruned to eliminate duplicates Z: 11 3.119 1.789 0.369 0.177 0.600 0.400 CB 0.991 11 residues pruned to eliminate duplicates Z: 18 7.596 1.902 0.310 0.187 0.824 0.412 N 1.308 19 residues pruned to eliminate duplicates Z: 6 3.561 1.347 0.808 0.444 0.800 0.200 CB 0.865 Z: 18 10.236 1.876 0.339 0.419 0.765 0.471 CB 1.407 18 residues pruned to eliminate duplicates Z: 8 5.907 1.756 0.680 0.186 0.857 0.286 CB 1.286 6 residues pruned to eliminate duplicates Z: 7 7.252 1.839 0.746 0.495 0.833 0.167 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 11.858 1.794 0.492 0.759 1.000 0.143 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 10.484 1.723 0.768 0.850 0.857 0.571 N 1.124 8 residues pruned to eliminate duplicates Z: 7 8.117 1.871 0.573 0.815 0.667 0.500 CB 1.284 7 residues pruned to eliminate duplicates Z: 7 12.708 1.666 0.740 0.827 1.000 0.833 CB 1.349 7 residues pruned to eliminate duplicates Z: 8 9.640 1.507 0.600 0.769 1.000 0.429 CA 1.191 7 residues pruned to eliminate duplicates Z: 7 13.098 1.663 1.023 0.751 1.000 0.667 CA 1.271 7 residues pruned to eliminate duplicates Z: 6 7.243 1.927 0.932 0.804 0.600 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 15 18.939 1.990 0.698 0.873 0.929 0.857 CB 1.175 17 residues pruned to eliminate duplicates Z: 14 17.917 2.013 0.465 0.891 0.923 0.846 CB 1.312 14 residues pruned to eliminate duplicates Z: 13 18.483 1.966 0.607 0.880 0.917 0.833 CB 1.335 13 residues pruned to eliminate duplicates Z: 19 15.265 1.836 0.405 0.625 0.944 0.611 CB 1.313 19 residues pruned to eliminate duplicates Z: 11 16.410 2.010 0.668 0.834 1.000 0.800 CB 1.160 11 residues pruned to eliminate duplicates Z: 9 5.704 1.945 0.127 0.573 0.875 0.625 CB 0.980 9 residues pruned to eliminate duplicates Z: 6 7.646 1.890 0.458 0.725 1.000 0.800 N 1.013 6 residues pruned to eliminate duplicates Z: 10 7.717 1.926 -0.041 0.695 0.889 0.333 CB 1.311 10 residues pruned to eliminate duplicates Z: 13 9.759 1.970 0.141 0.623 0.833 0.667 CA 1.339 13 residues pruned to eliminate duplicates Z: 11 10.419 1.978 0.144 0.674 0.900 0.700 CB 1.379 11 residues pruned to eliminate duplicates Z: 14 7.689 1.751 0.241 0.518 0.923 0.692 CB 1.044 14 residues pruned to eliminate duplicates Z: 10 7.390 1.899 0.449 0.477 0.778 0.444 CB 1.178 10 residues pruned to eliminate duplicates Z: 8 8.068 1.852 0.555 0.406 0.857 0.857 CA 1.363 8 residues pruned to eliminate duplicates Z: 10 11.720 1.837 0.754 0.476 0.889 0.556 CA 1.397 11 residues pruned to eliminate duplicates Z: 22 7.025 1.856 0.365 0.355 0.714 0.333 CB 0.990 9 residues pruned to eliminate duplicates Z: 11 5.869 1.911 0.410 0.268 0.800 0.400 CB 1.121 11 residues pruned to eliminate duplicates Z: 14 8.628 1.765 0.575 0.489 0.769 0.462 CB 1.132 14 residues pruned to eliminate duplicates Z: 13 13.804 1.795 0.483 0.658 1.000 0.667 CB 1.292 13 residues pruned to eliminate duplicates Z: 10 5.454 1.707 0.200 0.329 0.778 0.222 CB 1.376 7 residues pruned to eliminate duplicates Z: 7 3.729 1.531 0.011 0.497 0.833 0.833 CB 1.184 7 residues pruned to eliminate duplicates Z: 10 6.291 1.935 0.435 0.299 0.778 0.222 CB 1.215 10 residues pruned to eliminate duplicates Z: 8 4.212 2.024 0.346 0.268 0.714 0.429 CB 1.065 8 residues pruned to eliminate duplicates Z: 9 7.057 2.033 0.428 0.234 0.875 0.500 CB 1.339 9 residues pruned to eliminate duplicates Z: 8 5.415 1.958 0.221 0.250 0.857 0.571 CB 1.331 10 residues pruned to eliminate duplicates Z: 6 3.551 1.359 0.580 0.348 1.000 0.200 CB 0.872 3 residues pruned to eliminate duplicates Z: 10 19.353 1.913 0.835 0.816 1.000 0.889 CB 1.396 10 residues pruned to eliminate duplicates Z: 9 11.872 1.996 0.756 0.638 0.750 0.500 N 1.403 9 residues pruned to eliminate duplicates Z: 12 11.527 2.031 0.669 0.404 0.818 0.545 N 1.385 12 residues pruned to eliminate duplicates Z: 12 17.009 1.884 0.773 0.697 0.909 0.545 N 1.411 12 residues pruned to eliminate duplicates Z: 12 16.508 1.909 0.820 0.581 1.000 0.636 N 1.325 12 residues pruned to eliminate duplicates Z: 14 11.596 1.870 0.556 0.437 0.769 0.308 N 1.535 14 residues pruned to eliminate duplicates Z: 14 16.999 1.958 0.873 0.549 0.923 0.385 N 1.327 14 residues pruned to eliminate duplicates Z: 19 14.601 1.818 0.689 0.429 0.833 0.556 N 1.449 19 residues pruned to eliminate duplicates Z: 8 8.120 1.946 0.547 0.432 0.857 0.143 N 1.277 6 residues pruned to eliminate duplicates Z: 6 7.921 1.809 0.237 0.659 1.000 0.400 CB 1.366 6 residues pruned to eliminate duplicates Z: 6 2.978 1.624 0.103 0.404 1.000 0.200 CA 0.823 6 residues pruned to eliminate duplicates Z: 8 6.603 1.821 0.417 0.361 0.714 0.429 N 1.572 8 residues pruned to eliminate duplicates Z: 14 12.784 1.977 0.523 0.448 0.846 0.231 CB 1.469 12 residues pruned to eliminate duplicates Z: 10 15.861 1.951 0.612 0.710 0.889 0.556 CA 1.563 10 residues pruned to eliminate duplicates Z: 14 12.823 1.963 0.569 0.506 0.769 0.538 CB 1.492 14 residues pruned to eliminate duplicates Z: 12 7.577 1.795 0.322 0.503 0.818 0.455 CB 1.174 10 residues pruned to eliminate duplicates Z: 6 12.842 1.993 0.649 0.860 1.000 0.600 CB 1.285 6 residues pruned to eliminate duplicates Z: 12 7.252 1.725 0.624 0.376 0.636 0.182 CB 1.399 12 residues pruned to eliminate duplicates Z: 9 5.447 1.751 0.334 0.482 0.875 0.250 CB 0.960 10 residues pruned to eliminate duplicates Z: 7 12.269 2.090 0.564 0.715 0.833 0.333 CA 1.512 7 residues pruned to eliminate duplicates Z: 10 14.495 1.823 0.688 0.614 1.000 0.556 CA 1.409 10 residues pruned to eliminate duplicates Z: 13 13.010 1.955 0.629 0.645 0.833 0.417 CB 1.236 13 residues pruned to eliminate duplicates Z: 9 11.171 2.005 0.597 0.644 0.750 0.500 CB 1.438 9 residues pruned to eliminate duplicates Z: 13 13.898 1.970 0.796 0.625 0.833 0.500 CB 1.210 12 residues pruned to eliminate duplicates Z: 6 4.845 1.606 0.312 0.489 1.000 0.600 CB 1.040 Z: 12 6.536 1.515 0.272 0.399 0.909 0.636 CB 1.251 6 residues pruned to eliminate duplicates Z: 7 8.445 1.842 0.674 0.541 0.833 0.333 CB 1.289 8 residues pruned to eliminate duplicates Z: 12 13.673 1.746 0.475 0.827 1.000 0.818 CB 1.207 12 residues pruned to eliminate duplicates Z: 15 14.909 1.983 0.447 0.632 0.786 0.571 CB 1.562 15 residues pruned to eliminate duplicates Z: 15 14.954 1.905 0.552 0.628 0.929 0.357 CA 1.290 15 residues pruned to eliminate duplicates Z: 19 12.742 1.857 0.606 0.588 0.722 0.278 CB 1.281 19 residues pruned to eliminate duplicates Z: 17 10.831 1.839 0.574 0.364 0.750 0.562 CB 1.444 17 residues pruned to eliminate duplicates Z: 14 7.897 1.869 0.552 0.379 0.846 0.231 CB 1.015 14 residues pruned to eliminate duplicates Z: 13 14.741 2.001 0.750 0.681 0.750 0.250 CB 1.372 13 residues pruned to eliminate duplicates Z: 11 6.342 1.880 0.706 0.504 0.800 0.300 N 0.778 11 residues pruned to eliminate duplicates Z: 13 13.345 1.946 0.555 0.650 0.833 0.500 CB 1.329 13 residues pruned to eliminate duplicates Z: 17 23.846 2.070 0.598 0.769 0.938 0.562 CB 1.514 18 residues pruned to eliminate duplicates Z: 10 17.413 1.995 0.459 0.802 1.000 0.556 CB 1.532 10 residues pruned to eliminate duplicates Z: 19 13.334 1.837 0.444 0.562 0.833 0.444 CB 1.338 19 residues pruned to eliminate duplicates Z: 11 10.540 1.993 0.649 0.653 0.800 0.400 CB 1.099 11 residues pruned to eliminate duplicates Z: 9 11.674 1.902 0.635 0.699 0.875 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 8 2.729 1.829 0.211 0.206 0.714 0.571 N 0.923 Z: 16 20.202 1.893 0.586 0.762 0.867 0.667 O 1.588 16 residues pruned to eliminate duplicates Z: 13 11.837 1.920 0.766 0.513 0.750 0.500 N 1.326 13 residues pruned to eliminate duplicates Z: 14 10.575 1.952 0.328 0.484 0.769 0.538 N 1.495 14 residues pruned to eliminate duplicates Z: 9 5.277 1.984 0.676 0.479 0.500 0.250 N 1.146 9 residues pruned to eliminate duplicates Z: 12 13.265 1.984 0.744 0.431 0.818 0.273 N 1.517 11 residues pruned to eliminate duplicates Z: 13 19.003 2.162 0.531 0.763 0.833 0.583 CB 1.575 13 residues pruned to eliminate duplicates Z: 11 13.720 2.095 0.427 0.466 0.900 0.300 N 1.668 11 residues pruned to eliminate duplicates Z: 12 13.456 2.095 0.489 0.639 0.727 0.364 N 1.570 12 residues pruned to eliminate duplicates Z: 13 18.823 2.085 0.607 0.730 0.833 0.333 CB 1.582 13 residues pruned to eliminate duplicates Z: 10 11.889 2.027 0.427 0.699 0.667 0.333 CB 1.714 10 residues pruned to eliminate duplicates Z: 13 17.652 2.089 0.298 0.635 1.000 0.417 CB 1.655 13 residues pruned to eliminate duplicates Z: 10 13.170 1.987 0.470 0.613 0.889 0.667 CB 1.519 10 residues pruned to eliminate duplicates Z: 13 12.276 2.043 0.273 0.641 0.750 0.667 N 1.592 13 residues pruned to eliminate duplicates 262 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 8 D: 7 E: 15 F: 6 G: 19 H: 12 I: 27 J: 11 K: 15 L: 26 M: 10 N: 8 O: 15 P: 20 Q: 17 R: 16 S: 11 CC for partial structure against native data = 18.33 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.696, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.814, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.898, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.900, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.899, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.896, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.893, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.890, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.886, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.884, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2141 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 445 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 21.747 2.075 0.585 0.805 0.938 0.562 CB 1.352 B: 12 14.464 2.106 0.261 0.779 0.909 0.727 CA 1.412 13 residues pruned to eliminate duplicates C: 11 10.635 2.004 0.438 0.801 0.900 0.600 CB 0.997 D: 10 18.548 2.048 0.511 0.827 1.000 0.778 CB 1.506 6 residues pruned to eliminate duplicates E: 8 17.354 2.161 0.272 0.845 1.000 0.714 N 1.775 F: 10 21.775 2.040 0.777 0.845 1.000 0.778 N 1.489 8 residues pruned to eliminate duplicates G: 10 17.247 1.937 0.576 0.908 1.000 1.000 N 1.338 10 residues pruned to eliminate duplicates H: 7 6.277 1.985 -0.107 0.581 0.833 0.667 CB 1.606 I: 12 14.105 1.790 0.457 0.816 1.000 0.545 CB 1.239 J: 8 6.804 2.204 0.153 0.303 0.714 0.286 CB 1.765 K: 12 11.717 1.856 0.360 0.735 0.909 0.545 CB 1.246 11 residues pruned to eliminate duplicates L: 6 8.469 1.808 0.476 0.806 0.800 0.400 CA 1.359 M: 7 5.164 1.737 0.381 0.773 0.833 0.667 N 0.828 N: 8 6.966 1.968 -0.045 0.664 0.857 0.857 CB 1.404 7 residues pruned to eliminate duplicates O: 11 5.877 1.924 0.085 0.461 0.700 0.400 CB 1.322 7 residues pruned to eliminate duplicates P: 8 18.382 2.199 0.719 0.838 1.000 0.714 N 1.373 8 residues pruned to eliminate duplicates Q: 9 8.511 1.900 0.185 0.662 1.000 0.625 CB 1.150 R: 16 14.424 1.867 0.482 0.828 0.933 0.800 CB 1.086 S: 6 7.710 2.039 0.077 0.597 1.000 0.600 CB 1.432 T: 8 7.914 2.032 0.191 0.751 0.857 0.571 CB 1.153 8 residues pruned to eliminate duplicates U: 14 5.009 1.665 0.531 0.335 0.692 0.385 CB 0.943 13 residues pruned to eliminate duplicates V: 8 9.014 2.200 0.360 0.448 0.857 0.714 CB 1.401 W: 7 6.458 1.876 0.149 0.668 0.833 0.333 CB 1.256 X: 6 4.707 1.781 -0.200 0.754 1.000 0.600 N 1.178 6 residues pruned to eliminate duplicates Y: 9 5.929 1.819 0.476 0.318 0.750 0.500 CB 1.272 Z: 6 11.564 2.177 0.391 0.641 1.000 0.800 CB 1.497 7 residues pruned to eliminate duplicates Z: 6 10.340 2.172 0.077 0.734 1.000 0.800 CB 1.603 7 residues pruned to eliminate duplicates Z: 9 12.854 1.947 0.759 0.727 0.875 0.500 CA 1.237 8 residues pruned to eliminate duplicates Z: 16 12.421 1.934 0.066 0.792 0.933 0.600 CB 1.289 Z: 16 15.896 2.040 0.305 0.772 0.867 0.467 CB 1.399 16 residues pruned to eliminate duplicates Z: 7 6.549 1.711 1.112 0.825 0.667 0.500 CB 0.838 Z: 6 3.478 1.893 -0.279 0.325 1.000 0.400 CB 1.382 Z: 17 18.395 2.117 0.268 0.719 0.938 0.625 CB 1.499 17 residues pruned to eliminate duplicates Z: 16 9.031 1.853 0.064 0.547 0.933 0.533 CB 1.211 9 residues pruned to eliminate duplicates Z: 6 5.952 1.813 -0.052 0.776 0.800 0.600 N 1.517 6 residues pruned to eliminate duplicates Z: 13 11.283 1.899 0.264 0.516 1.000 0.333 CB 1.336 13 residues pruned to eliminate duplicates Z: 11 16.769 1.903 0.728 0.827 0.900 0.900 CB 1.350 11 residues pruned to eliminate duplicates Z: 15 13.239 1.847 0.228 0.787 0.857 0.643 CB 1.414 Z: 16 12.135 1.832 0.491 0.876 0.867 0.800 CB 0.962 16 residues pruned to eliminate duplicates Z: 10 9.420 1.824 0.572 0.726 0.889 0.778 CB 1.006 10 residues pruned to eliminate duplicates Z: 10 2.623 1.639 0.079 0.213 0.778 0.333 CB 0.892 10 residues pruned to eliminate duplicates Z: 12 15.732 1.712 0.696 0.815 0.909 0.727 CB 1.366 Z: 18 17.424 1.845 0.635 0.797 0.882 0.588 CB 1.224 18 residues pruned to eliminate duplicates Z: 17 16.787 1.966 0.337 0.744 0.875 0.812 CB 1.465 17 residues pruned to eliminate duplicates Z: 13 16.573 1.907 0.571 0.741 0.917 0.583 CB 1.404 12 residues pruned to eliminate duplicates Z: 15 21.465 1.858 0.939 0.938 1.000 0.714 CA 1.107 19 residues pruned to eliminate duplicates Z: 13 9.433 1.645 0.589 0.831 0.750 0.667 CB 1.044 11 residues pruned to eliminate duplicates Z: 10 16.119 1.929 0.537 0.820 0.889 0.556 CB 1.545 10 residues pruned to eliminate duplicates Z: 23 16.503 2.020 0.680 0.571 0.773 0.500 CB 1.253 14 residues pruned to eliminate duplicates Z: 10 9.388 1.928 0.213 0.808 0.889 0.778 CB 1.151 10 residues pruned to eliminate duplicates Z: 6 7.982 2.233 0.238 0.636 0.800 0.600 CB 1.420 6 residues pruned to eliminate duplicates Z: 10 14.609 1.964 0.921 0.711 0.889 0.333 CA 1.199 8 residues pruned to eliminate duplicates Z: 14 12.364 1.798 0.226 0.848 0.769 0.615 CB 1.501 14 residues pruned to eliminate duplicates Z: 12 8.588 1.807 0.440 0.491 0.818 0.636 CB 1.227 Z: 12 12.968 1.877 0.598 0.704 0.818 0.545 CB 1.323 12 residues pruned to eliminate duplicates Z: 10 13.188 2.088 0.253 0.714 0.889 0.444 CB 1.557 10 residues pruned to eliminate duplicates Z: 9 10.354 2.115 0.246 0.814 1.000 0.750 CB 1.057 9 residues pruned to eliminate duplicates Z: 8 8.482 1.794 0.540 0.478 0.857 0.714 O 1.385 Z: 9 8.343 1.630 0.887 0.483 0.750 0.500 CB 1.301 Z: 13 17.719 1.930 0.661 0.735 0.833 0.500 CB 1.550 13 residues pruned to eliminate duplicates Z: 10 8.680 2.059 0.552 0.480 0.889 0.556 CB 1.039 10 residues pruned to eliminate duplicates Z: 6 2.888 1.853 0.080 0.729 0.800 0.600 CB 0.656 Z: 11 5.934 1.901 0.174 0.588 0.900 0.600 CB 0.858 11 residues pruned to eliminate duplicates Z: 12 13.114 1.714 0.939 0.849 1.000 0.636 CB 0.882 12 residues pruned to eliminate duplicates Z: 11 17.333 2.130 0.473 0.699 0.900 0.600 CB 1.619 11 residues pruned to eliminate duplicates Z: 9 2.598 1.355 0.723 0.273 0.500 0.375 CA 1.017 Z: 12 15.681 1.859 0.432 0.798 0.909 0.727 CB 1.505 12 residues pruned to eliminate duplicates Z: 6 2.897 1.827 0.279 0.252 0.600 0.200 N 1.229 Z: 7 12.221 2.068 0.369 0.897 1.000 1.000 CB 1.262 7 residues pruned to eliminate duplicates Z: 15 10.369 1.882 0.510 0.679 0.786 0.643 CB 1.053 15 residues pruned to eliminate duplicates Z: 19 24.588 1.805 0.956 0.857 0.889 0.556 CB 1.361 19 residues pruned to eliminate duplicates Z: 10 9.660 1.678 0.329 0.803 0.889 0.667 CB 1.246 10 residues pruned to eliminate duplicates Z: 6 7.377 1.927 0.377 0.445 0.800 0.600 CB 1.645 Z: 6 8.758 1.779 0.948 0.819 1.000 1.000 CB 0.857 5 residues pruned to eliminate duplicates Z: 8 6.923 1.795 0.182 0.459 0.857 0.571 CB 1.501 8 residues pruned to eliminate duplicates Z: 16 16.243 2.027 0.250 0.805 0.933 0.667 CB 1.358 16 residues pruned to eliminate duplicates Z: 6 4.462 1.618 0.349 0.700 0.800 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 8 5.497 2.286 0.120 0.844 0.857 0.857 CB 0.704 8 residues pruned to eliminate duplicates Z: 16 14.910 1.886 0.490 0.765 0.933 0.600 CB 1.161 16 residues pruned to eliminate duplicates Z: 8 10.812 2.101 0.415 0.629 0.857 0.714 CB 1.420 8 residues pruned to eliminate duplicates Z: 7 10.352 1.691 1.009 0.791 1.000 1.000 CB 0.964 7 residues pruned to eliminate duplicates Z: 6 7.612 1.717 0.587 0.616 0.800 0.600 O 1.399 Z: 6 3.920 1.693 -0.217 0.742 0.800 0.600 N 1.331 Z: 9 4.731 1.689 0.494 0.726 0.750 0.750 CB 0.721 Z: 6 2.967 1.775 0.004 0.296 1.000 0.600 CB 0.934 Z: 12 9.634 1.732 0.265 0.862 1.000 0.727 CB 0.973 12 residues pruned to eliminate duplicates Z: 9 17.197 1.990 0.445 0.876 1.000 0.750 N 1.537 8 residues pruned to eliminate duplicates Z: 8 7.105 1.860 0.451 0.597 0.857 0.571 CB 1.058 Z: 8 10.070 1.899 0.481 0.556 0.857 0.714 CB 1.494 8 residues pruned to eliminate duplicates 6 1.585 2.110 0.449 0.104 0.800 0.400 CB 0.479 ? Z: 13 5.945 1.751 0.173 0.357 0.917 0.333 CB 1.063 13 residues pruned to eliminate duplicates Z: 7 5.402 1.749 0.630 0.489 0.833 0.500 CB 0.939 Z: 7 6.435 1.923 0.734 0.435 0.667 0.000 CB 1.264 7 residues pruned to eliminate duplicates Z: 12 17.209 1.723 0.796 0.874 0.909 0.818 CB 1.343 12 residues pruned to eliminate duplicates Z: 7 8.490 1.773 0.492 0.823 1.000 0.833 N 0.990 7 residues pruned to eliminate duplicates Z: 14 16.334 1.841 0.600 0.823 0.923 0.692 N 1.259 13 residues pruned to eliminate duplicates Z: 8 9.928 1.767 0.347 0.909 0.857 0.857 CB 1.305 7 residues pruned to eliminate duplicates Z: 15 19.973 2.095 0.440 0.732 0.929 0.786 CA 1.547 15 residues pruned to eliminate duplicates Z: 13 16.769 2.062 0.663 0.825 0.917 0.833 CB 1.162 13 residues pruned to eliminate duplicates Z: 6 8.548 1.897 0.504 0.510 1.000 0.400 CB 1.327 6 residues pruned to eliminate duplicates Z: 6 5.369 1.798 0.160 0.860 1.000 0.800 CB 0.847 Z: 9 7.466 1.913 0.315 0.802 1.000 0.250 CB 0.806 9 residues pruned to eliminate duplicates Z: 11 4.714 1.732 -0.006 0.631 0.800 0.500 CB 0.958 11 residues pruned to eliminate duplicates Z: 16 22.803 1.916 0.703 0.812 1.000 0.600 CA 1.375 16 residues pruned to eliminate duplicates Z: 16 5.962 1.727 0.133 0.326 0.733 0.467 CB 1.299 Z: 17 21.138 1.724 1.168 0.871 0.938 0.625 CB 1.100 17 residues pruned to eliminate duplicates Z: 11 11.466 1.772 0.903 0.882 0.900 0.700 CB 0.865 11 residues pruned to eliminate duplicates Z: 8 3.805 1.743 0.113 0.678 0.857 0.571 CB 0.734 Z: 9 7.191 1.752 0.114 0.626 1.000 0.500 CB 1.157 21 residues pruned to eliminate duplicates Z: 11 23.814 1.946 0.901 0.861 1.000 0.700 N 1.496 11 residues pruned to eliminate duplicates Z: 7 3.952 1.565 -0.020 0.678 1.000 0.833 CB 0.893 Z: 11 6.764 2.037 0.007 0.445 0.900 0.400 N 1.226 12 residues pruned to eliminate duplicates Z: 11 4.429 1.980 0.252 0.201 0.600 0.400 CB 1.343 7 residues pruned to eliminate duplicates Z: 8 2.950 1.844 0.004 0.208 0.857 0.714 CB 0.992 8 residues pruned to eliminate duplicates Z: 10 8.515 1.835 0.425 0.677 0.778 0.222 CB 1.186 6 residues pruned to eliminate duplicates Z: 6 9.330 2.040 0.073 0.718 1.000 0.800 CB 1.565 7 residues pruned to eliminate duplicates Z: 13 13.699 1.915 0.665 0.696 0.833 0.583 CB 1.244 13 residues pruned to eliminate duplicates Z: 6 6.349 1.912 0.374 0.851 0.600 0.600 CB 1.334 6 residues pruned to eliminate duplicates Z: 13 11.073 1.614 0.739 0.872 0.917 0.583 CB 0.905 13 residues pruned to eliminate duplicates Z: 6 6.117 1.895 0.233 0.827 1.000 0.800 CB 0.882 Z: 8 3.206 1.681 0.013 0.450 0.857 0.429 CB 0.874 Z: 13 9.570 1.982 0.139 0.560 0.917 0.667 CB 1.258 13 residues pruned to eliminate duplicates Z: 12 13.671 1.711 0.544 0.850 1.000 0.636 CB 1.155 12 residues pruned to eliminate duplicates Z: 6 4.951 1.899 0.501 0.689 0.600 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 7 6.800 1.623 0.670 0.547 0.833 0.500 N 1.173 6 1.809 1.715 0.299 0.694 0.800 0.600 CB 0.380 ? Z: 11 11.278 2.058 0.071 0.646 0.900 0.800 CB 1.569 11 residues pruned to eliminate duplicates Z: 7 2.313 1.614 0.654 0.834 1.000 1.000 CB 0.265 6 residues pruned to eliminate duplicates Z: 13 16.459 1.760 0.417 0.884 1.000 0.833 CB 1.376 13 residues pruned to eliminate duplicates Z: 9 20.366 2.179 0.459 0.804 1.000 0.875 N 1.737 10 residues pruned to eliminate duplicates Z: 6 2.811 1.565 0.612 0.590 0.800 0.200 CB 0.571 Z: 6 2.636 1.709 0.198 0.341 0.600 0.400 CA 1.141 Z: 14 10.820 1.919 0.319 0.822 0.923 0.846 CB 0.972 14 residues pruned to eliminate duplicates Z: 9 8.602 1.839 0.514 0.683 0.875 0.750 N 1.056 7 residues pruned to eliminate duplicates Z: 9 3.971 1.576 0.393 0.376 0.625 0.375 CB 1.168 9 residues pruned to eliminate duplicates Z: 13 4.337 1.566 0.196 0.378 0.667 0.500 CB 1.142 6 residues pruned to eliminate duplicates Z: 6 7.434 1.661 0.236 0.745 1.000 0.800 O 1.300 Z: 12 3.691 1.632 0.211 0.379 0.636 0.364 CB 1.007 Z: 16 11.483 1.852 0.478 0.770 0.933 0.800 CB 0.914 16 residues pruned to eliminate duplicates Z: 7 7.056 1.840 0.054 0.619 1.000 0.667 CB 1.328 Z: 19 17.308 1.834 0.553 0.818 0.944 0.722 CB 1.151 17 residues pruned to eliminate duplicates Z: 7 3.583 1.395 0.387 0.276 1.000 0.333 CB 0.974 Z: 14 10.187 1.609 0.700 0.700 0.923 0.538 CB 0.933 14 residues pruned to eliminate duplicates Z: 7 7.411 2.062 -0.014 0.503 1.000 0.500 CB 1.484 7 residues pruned to eliminate duplicates Z: 9 5.855 1.890 -0.076 0.511 0.875 0.625 CB 1.340 8 residues pruned to eliminate duplicates Z: 11 11.294 1.992 0.623 0.557 0.700 0.400 N 1.493 11 residues pruned to eliminate duplicates Z: 7 4.009 1.771 0.514 0.343 0.667 0.167 N 1.086 Z: 7 5.414 1.553 0.265 0.592 0.833 0.667 CB 1.237 Z: 7 5.593 1.879 0.432 0.617 0.833 0.500 CB 0.911 Z: 8 2.732 1.602 -0.003 0.365 0.714 0.286 CB 1.046 Z: 6 6.295 1.863 0.151 0.794 1.000 1.000 CB 1.014 6 residues pruned to eliminate duplicates Z: 25 19.824 2.005 0.421 0.673 0.875 0.708 CB 1.383 25 residues pruned to eliminate duplicates Z: 6 8.693 2.069 0.308 0.807 0.800 0.800 CB 1.374 6 residues pruned to eliminate duplicates Z: 8 2.817 1.586 -0.068 0.453 0.857 0.571 CB 0.881 Z: 7 3.693 1.669 0.181 0.460 0.833 0.667 CB 0.956 6 1.744 1.302 0.333 0.417 0.800 0.400 N 0.613 ? Z: 17 17.074 1.914 0.467 0.768 0.938 0.625 CB 1.279 18 residues pruned to eliminate duplicates Z: 8 3.193 1.740 0.337 0.339 0.571 0.286 CB 1.082 8 residues pruned to eliminate duplicates Z: 12 5.644 1.971 0.017 0.192 0.818 0.455 CB 1.501 12 residues pruned to eliminate duplicates Z: 11 5.439 1.852 0.171 0.174 0.900 0.600 N 1.307 11 residues pruned to eliminate duplicates Z: 7 2.835 1.816 0.262 0.162 0.667 0.167 CB 1.145 Z: 6 2.861 1.170 1.184 0.324 0.600 0.400 CB 1.013 Z: 8 6.336 1.905 0.142 0.454 0.857 0.429 CB 1.346 6 0.911 1.097 0.527 0.461 0.600 0.400 CB 0.422 ? Z: 11 4.484 1.436 0.784 0.268 0.600 0.600 CB 1.201 11 residues pruned to eliminate duplicates Z: 6 8.395 1.665 0.683 0.709 0.800 0.600 N 1.384 6 residues pruned to eliminate duplicates Z: 16 16.633 2.115 0.941 0.636 0.667 0.533 CB 1.382 16 residues pruned to eliminate duplicates Z: 6 2.171 1.432 0.096 0.435 0.800 0.600 N 0.827 Z: 16 13.426 1.767 0.337 0.779 1.000 0.533 CB 1.147 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.033 1.726 0.330 0.574 0.833 0.500 CA 1.397 5 residues pruned to eliminate duplicates Z: 6 3.572 1.565 0.411 0.273 0.800 0.400 N 1.170 8 residues pruned to eliminate duplicates Z: 6 3.265 1.707 0.187 0.456 0.600 0.400 CA 1.257 6 residues pruned to eliminate duplicates Z: 6 8.284 2.078 -0.133 0.706 1.000 0.800 CB 1.705 6 residues pruned to eliminate duplicates Z: 14 12.228 1.907 0.341 0.819 0.769 0.692 CB 1.306 14 residues pruned to eliminate duplicates Z: 10 10.411 2.048 0.514 0.621 0.778 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 10 12.132 2.025 0.454 0.632 1.000 0.667 CB 1.213 10 residues pruned to eliminate duplicates Z: 11 11.221 2.103 0.429 0.552 0.800 0.600 CB 1.403 11 residues pruned to eliminate duplicates Z: 7 13.223 2.126 0.736 0.726 0.833 0.667 CB 1.432 7 residues pruned to eliminate duplicates Z: 6 9.734 2.222 0.461 0.687 0.800 0.800 CB 1.412 6 residues pruned to eliminate duplicates Z: 11 9.748 2.173 0.321 0.799 0.700 0.600 CB 1.181 11 residues pruned to eliminate duplicates Z: 10 11.773 2.202 0.663 0.778 0.889 0.667 CB 0.943 13 residues pruned to eliminate duplicates Z: 10 10.014 2.169 -0.155 0.819 1.000 0.889 CB 1.381 8 residues pruned to eliminate duplicates Z: 10 14.088 2.156 0.305 0.839 1.000 0.667 CB 1.246 10 residues pruned to eliminate duplicates Z: 7 7.419 1.817 0.581 0.604 0.833 0.500 CB 1.145 5 residues pruned to eliminate duplicates Z: 6 6.297 1.656 0.740 0.705 0.800 0.200 CB 1.014 6 residues pruned to eliminate duplicates Z: 6 3.353 1.658 0.222 0.459 0.800 0.400 CB 0.965 6 residues pruned to eliminate duplicates Z: 8 4.073 1.528 0.232 0.397 0.714 0.429 CB 1.276 Z: 6 2.451 1.304 0.627 0.221 0.800 0.000 O 0.896 6 residues pruned to eliminate duplicates Z: 6 4.214 1.557 0.144 0.500 1.000 0.600 N 1.058 6 residues pruned to eliminate duplicates Z: 19 13.089 1.926 0.398 0.590 0.833 0.444 CB 1.262 19 residues pruned to eliminate duplicates Z: 11 9.319 2.046 0.257 0.405 0.900 0.400 CB 1.406 7 residues pruned to eliminate duplicates Z: 15 10.232 1.830 0.413 0.604 0.714 0.357 CB 1.341 15 residues pruned to eliminate duplicates Z: 12 11.339 2.067 0.422 0.502 0.818 0.273 CB 1.419 12 residues pruned to eliminate duplicates Z: 14 8.289 1.816 0.615 0.428 0.769 0.462 CB 1.098 14 residues pruned to eliminate duplicates Z: 14 8.866 1.952 0.518 0.393 0.769 0.308 CB 1.208 14 residues pruned to eliminate duplicates Z: 16 16.644 2.064 0.344 0.701 0.933 0.667 CB 1.382 19 residues pruned to eliminate duplicates Z: 15 23.157 2.099 0.327 0.840 1.000 0.714 CB 1.658 19 residues pruned to eliminate duplicates Z: 11 16.941 2.130 0.361 0.711 1.000 0.500 CB 1.526 11 residues pruned to eliminate duplicates Z: 16 21.662 2.038 0.466 0.770 0.933 0.600 CB 1.580 16 residues pruned to eliminate duplicates Z: 16 22.265 1.985 0.639 0.740 1.000 0.533 CB 1.425 16 residues pruned to eliminate duplicates Z: 9 11.005 2.071 0.324 0.624 0.750 0.500 CB 1.684 9 residues pruned to eliminate duplicates Z: 8 12.468 2.126 0.373 0.666 0.857 0.714 N 1.615 8 residues pruned to eliminate duplicates Z: 16 19.165 2.041 0.393 0.783 0.867 0.733 CB 1.566 16 residues pruned to eliminate duplicates Z: 12 8.602 1.861 0.435 0.473 0.818 0.455 CB 1.219 12 residues pruned to eliminate duplicates Z: 10 5.564 1.719 0.674 0.616 0.556 0.333 N 1.039 8 residues pruned to eliminate duplicates Z: 9 9.658 1.780 0.507 0.779 0.750 0.500 CB 1.328 12 residues pruned to eliminate duplicates Z: 10 15.250 1.685 0.676 0.827 0.889 0.333 O 1.527 9 residues pruned to eliminate duplicates Z: 8 9.455 1.767 0.494 0.813 0.857 0.429 CB 1.203 7 residues pruned to eliminate duplicates Z: 9 14.329 1.861 0.652 0.793 0.875 0.375 CB 1.457 9 residues pruned to eliminate duplicates Z: 6 4.090 1.944 0.336 0.553 0.600 0.400 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 6.819 1.927 0.436 0.698 0.600 0.400 N 1.534 6 residues pruned to eliminate duplicates Z: 9 10.149 1.904 0.584 0.785 0.750 0.500 CB 1.235 9 residues pruned to eliminate duplicates Z: 10 6.062 1.442 0.701 0.395 0.778 0.333 CB 1.183 Z: 7 9.981 1.894 0.731 0.686 0.833 0.333 CB 1.258 Z: 7 4.473 1.734 0.127 0.208 1.000 0.333 O 1.320 7 residues pruned to eliminate duplicates Z: 12 6.800 2.173 0.114 0.267 0.818 0.455 CB 1.349 16 residues pruned to eliminate duplicates Z: 11 16.029 2.002 0.793 0.715 0.900 0.400 N 1.292 11 residues pruned to eliminate duplicates Z: 11 10.730 2.057 0.776 0.514 0.700 0.500 N 1.309 11 residues pruned to eliminate duplicates Z: 10 12.054 1.992 0.820 0.640 0.778 0.667 N 1.250 10 residues pruned to eliminate duplicates Z: 10 17.402 2.123 0.689 0.617 0.889 0.444 CB 1.629 10 residues pruned to eliminate duplicates Z: 9 12.155 2.100 0.587 0.638 0.750 0.625 CA 1.512 9 residues pruned to eliminate duplicates Z: 9 15.122 2.132 0.640 0.690 0.875 0.625 CB 1.469 9 residues pruned to eliminate duplicates Z: 9 28.248 2.171 0.930 0.840 1.000 0.875 N 1.778 10 residues pruned to eliminate duplicates Z: 11 24.335 2.038 0.823 0.901 1.000 1.000 N 1.478 11 residues pruned to eliminate duplicates Z: 9 18.037 2.122 0.743 0.755 0.875 0.875 CB 1.570 9 residues pruned to eliminate duplicates Z: 9 20.363 2.176 0.889 0.742 0.875 0.750 CB 1.611 9 residues pruned to eliminate duplicates Z: 12 16.438 2.014 0.976 0.608 0.818 0.636 CB 1.374 12 residues pruned to eliminate duplicates Z: 11 11.164 1.805 0.399 0.595 0.900 0.400 N 1.419 12 residues pruned to eliminate duplicates Z: 13 11.333 1.655 0.296 0.880 0.917 0.750 CB 1.206 13 residues pruned to eliminate duplicates Z: 9 10.738 1.971 0.196 0.746 0.875 0.750 CB 1.478 9 residues pruned to eliminate duplicates Z: 15 11.590 1.624 0.526 0.652 0.929 0.571 CB 1.168 15 residues pruned to eliminate duplicates Z: 9 12.883 1.998 0.423 0.786 0.875 0.625 N 1.424 9 residues pruned to eliminate duplicates Z: 14 15.276 1.771 0.676 0.776 0.923 0.615 CB 1.213 14 residues pruned to eliminate duplicates Z: 14 14.338 1.690 0.737 0.736 0.923 0.462 CB 1.187 14 residues pruned to eliminate duplicates Z: 14 16.807 1.711 0.830 0.761 1.000 0.615 CB 1.181 13 residues pruned to eliminate duplicates Z: 16 14.556 1.853 0.486 0.819 0.933 0.800 CB 1.108 16 residues pruned to eliminate duplicates Z: 15 12.452 1.799 0.533 0.861 0.857 0.786 CB 1.035 15 residues pruned to eliminate duplicates Z: 15 12.643 1.897 0.525 0.838 0.929 0.786 CB 0.940 15 residues pruned to eliminate duplicates Z: 18 11.087 1.810 0.546 0.729 0.941 0.706 CB 0.830 18 residues pruned to eliminate duplicates Z: 10 13.152 2.074 0.525 0.753 1.000 0.667 CB 1.106 10 residues pruned to eliminate duplicates Z: 14 9.937 1.869 0.537 0.745 0.846 0.692 CB 0.910 14 residues pruned to eliminate duplicates Z: 11 6.631 1.980 0.202 0.586 0.800 0.600 CB 1.014 11 residues pruned to eliminate duplicates Z: 8 5.883 2.137 0.329 0.490 0.857 0.571 CB 0.922 8 residues pruned to eliminate duplicates Z: 8 6.661 2.146 0.048 0.560 1.000 0.714 CB 1.057 8 residues pruned to eliminate duplicates Z: 12 6.695 1.974 0.393 0.596 0.909 0.545 CB 0.737 12 residues pruned to eliminate duplicates Z: 13 8.937 1.716 0.462 0.518 0.917 0.583 CB 1.101 13 residues pruned to eliminate duplicates Z: 13 4.496 1.774 0.368 0.486 0.833 0.417 CB 0.650 13 residues pruned to eliminate duplicates Z: 15 5.695 1.806 0.375 0.490 0.786 0.571 CB 0.788 15 residues pruned to eliminate duplicates Z: 17 7.768 1.903 0.234 0.244 0.812 0.125 CB 1.369 5 residues pruned to eliminate duplicates Z: 7 7.689 1.897 0.619 0.701 0.833 0.667 N 1.021 7 residues pruned to eliminate duplicates Z: 7 6.613 1.919 0.335 0.622 0.833 0.500 N 1.128 7 residues pruned to eliminate duplicates Z: 7 5.239 1.701 0.437 0.820 0.833 0.667 N 0.796 7 residues pruned to eliminate duplicates Z: 15 5.358 1.929 0.082 0.356 0.643 0.286 CB 1.246 15 residues pruned to eliminate duplicates Z: 10 6.329 1.832 0.511 0.408 0.778 0.444 CB 1.080 7 residues pruned to eliminate duplicates Z: 6 9.022 1.857 0.873 0.542 1.000 0.800 N 1.114 6 residues pruned to eliminate duplicates Z: 11 8.088 1.897 0.512 0.387 0.900 0.500 N 1.117 10 residues pruned to eliminate duplicates Z: 6 3.706 1.699 0.661 0.269 0.800 0.800 CA 0.955 Z: 6 3.644 1.663 -0.030 0.412 0.800 0.400 O 1.384 14 residues pruned to eliminate duplicates Z: 7 7.687 2.116 0.189 0.722 0.833 0.500 N 1.225 7 residues pruned to eliminate duplicates Z: 8 6.730 1.921 0.326 0.708 0.857 0.429 CB 0.964 8 residues pruned to eliminate duplicates Z: 9 5.568 2.021 0.090 0.431 0.875 0.375 CB 1.097 9 residues pruned to eliminate duplicates Z: 9 4.828 1.916 0.340 0.470 0.625 0.375 N 1.097 9 residues pruned to eliminate duplicates Z: 12 8.833 1.814 0.175 0.456 1.000 0.636 CB 1.307 10 residues pruned to eliminate duplicates Z: 9 12.555 1.875 0.571 0.672 0.875 0.250 CB 1.470 20 residues pruned to eliminate duplicates Z: 9 12.596 1.769 0.323 0.799 1.000 0.625 CB 1.465 9 residues pruned to eliminate duplicates Z: 13 9.499 1.865 0.413 0.518 0.833 0.417 CB 1.226 12 residues pruned to eliminate duplicates Z: 10 11.718 1.761 0.409 0.793 1.000 0.667 CB 1.217 10 residues pruned to eliminate duplicates Z: 13 11.424 1.916 0.625 0.473 0.833 0.500 CB 1.306 13 residues pruned to eliminate duplicates Z: 12 11.823 1.902 0.747 0.514 0.818 0.364 CB 1.292 12 residues pruned to eliminate duplicates Z: 12 11.077 1.870 0.570 0.526 0.909 0.636 CB 1.219 13 residues pruned to eliminate duplicates Z: 6 6.072 1.882 0.597 0.642 0.800 0.400 CB 0.989 6 residues pruned to eliminate duplicates Z: 13 6.429 1.807 0.512 0.478 0.917 0.333 CB 0.758 11 residues pruned to eliminate duplicates Z: 12 21.479 2.000 0.910 0.681 0.909 0.455 CA 1.579 12 residues pruned to eliminate duplicates Z: 12 12.738 1.999 0.531 0.635 0.818 0.545 CB 1.351 13 residues pruned to eliminate duplicates Z: 17 23.670 1.801 0.890 0.835 1.000 0.625 CB 1.302 17 residues pruned to eliminate duplicates Z: 17 13.398 1.781 0.710 0.503 0.875 0.688 CB 1.252 17 residues pruned to eliminate duplicates Z: 13 10.244 1.937 0.708 0.718 0.583 0.583 CA 1.258 13 residues pruned to eliminate duplicates Z: 18 11.622 1.878 0.609 0.539 0.882 0.412 CB 1.018 18 residues pruned to eliminate duplicates Z: 17 21.503 2.000 1.007 0.757 0.875 0.562 CB 1.218 17 residues pruned to eliminate duplicates Z: 19 16.249 1.934 0.859 0.668 0.778 0.556 CB 1.172 18 residues pruned to eliminate duplicates Z: 12 16.504 1.654 1.098 0.821 0.909 0.727 CB 1.194 12 residues pruned to eliminate duplicates Z: 8 14.802 2.031 1.021 0.885 1.000 0.571 CB 0.984 8 residues pruned to eliminate duplicates Z: 15 9.536 1.771 0.652 0.526 0.714 0.500 CB 1.189 15 residues pruned to eliminate duplicates Z: 7 4.829 1.903 0.107 0.557 0.667 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 11 6.770 1.838 0.060 0.289 0.900 0.600 CB 1.548 11 residues pruned to eliminate duplicates Z: 6 9.596 1.847 0.580 0.602 1.000 0.800 N 1.335 6 residues pruned to eliminate duplicates Z: 8 7.220 1.865 0.991 0.736 0.571 0.286 CB 1.040 8 residues pruned to eliminate duplicates Z: 7 10.724 1.791 0.436 0.701 1.000 0.667 CA 1.417 7 residues pruned to eliminate duplicates Z: 18 10.563 1.804 0.565 0.483 0.706 0.529 CB 1.307 18 residues pruned to eliminate duplicates Z: 8 8.979 2.027 0.428 0.578 0.714 0.571 CB 1.522 8 residues pruned to eliminate duplicates Z: 25 6.485 1.879 0.440 0.358 0.667 0.417 CB 0.855 10 residues pruned to eliminate duplicates Z: 8 4.987 1.942 0.509 0.517 0.714 0.571 CB 0.886 8 residues pruned to eliminate duplicates Z: 14 16.001 2.045 0.732 0.498 0.846 0.462 CB 1.484 14 residues pruned to eliminate duplicates Z: 18 23.119 2.135 0.637 0.716 0.882 0.706 CB 1.496 18 residues pruned to eliminate duplicates Z: 12 10.421 2.075 0.423 0.434 0.818 0.455 CB 1.391 12 residues pruned to eliminate duplicates Z: 10 16.231 2.079 0.697 0.808 0.889 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 21 20.147 2.096 0.630 0.613 0.900 0.650 CB 1.317 21 residues pruned to eliminate duplicates Z: 19 24.625 2.071 0.585 0.684 1.000 0.611 CB 1.493 19 residues pruned to eliminate duplicates Z: 11 25.049 2.251 0.881 0.684 0.900 0.600 CA 1.756 11 residues pruned to eliminate duplicates Z: 12 22.450 2.159 0.745 0.726 0.909 0.364 CA 1.612 12 residues pruned to eliminate duplicates Z: 12 11.158 2.007 0.848 0.431 0.727 0.273 CB 1.339 12 residues pruned to eliminate duplicates Z: 12 14.419 2.118 0.895 0.589 0.636 0.455 N 1.563 12 residues pruned to eliminate duplicates Z: 11 11.317 2.240 0.556 0.586 0.600 0.400 N 1.577 11 residues pruned to eliminate duplicates Z: 16 14.647 2.025 0.666 0.499 0.733 0.400 CB 1.530 16 residues pruned to eliminate duplicates Z: 6 2.314 1.973 0.197 0.464 0.400 0.000 N 1.136 6 residues pruned to eliminate duplicates Z: 12 5.017 1.788 0.420 0.255 0.727 0.182 N 1.086 Z: 7 3.644 1.292 0.764 0.729 1.000 0.333 N 0.531 Z: 14 12.521 1.761 0.762 0.678 0.769 0.538 CB 1.236 14 residues pruned to eliminate duplicates Z: 13 10.778 1.909 0.251 0.670 0.917 0.500 CB 1.215 13 residues pruned to eliminate duplicates Z: 13 10.021 1.915 0.338 0.618 0.917 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 16 8.746 1.731 0.358 0.497 0.867 0.467 CB 1.112 16 residues pruned to eliminate duplicates Z: 12 9.709 1.885 0.338 0.653 0.909 0.545 CB 1.108 12 residues pruned to eliminate duplicates Z: 9 10.396 2.020 0.439 0.544 0.750 0.750 CB 1.616 9 residues pruned to eliminate duplicates Z: 8 13.248 2.042 0.564 0.681 1.000 0.429 N 1.328 8 residues pruned to eliminate duplicates Z: 10 11.638 2.012 0.201 0.699 0.889 0.667 CB 1.507 10 residues pruned to eliminate duplicates Z: 9 10.975 1.977 0.310 0.827 0.875 0.500 N 1.290 9 residues pruned to eliminate duplicates Z: 14 13.973 1.883 0.457 0.631 0.846 0.615 CB 1.476 14 residues pruned to eliminate duplicates Z: 6 2.937 1.711 0.195 0.599 0.800 0.400 N 0.731 6 residues pruned to eliminate duplicates Z: 10 4.301 1.713 -0.030 0.371 0.889 0.556 CB 1.114 7 residues pruned to eliminate duplicates Z: 6 3.158 1.644 -0.129 0.625 0.800 0.800 CB 1.096 6 residues pruned to eliminate duplicates Z: 10 3.518 1.726 -0.123 0.253 0.889 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 15 5.233 1.680 0.287 0.213 0.786 0.357 CB 1.155 11 residues pruned to eliminate duplicates 245 residues left after pruning, divided into chains as follows: A: 16 B: 12 C: 12 D: 16 E: 8 F: 15 G: 11 H: 18 I: 9 J: 13 K: 16 L: 15 M: 7 N: 7 O: 11 P: 21 Q: 25 R: 7 S: 6 CC for partial structure against native data = 17.02 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.822, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.896, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.890, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.887, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.880, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.876, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.870, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.866, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.860, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2135 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 440 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 16.381 2.102 0.672 0.736 0.727 0.364 CB 1.564 B: 7 16.902 2.262 0.805 0.710 0.833 0.833 N 1.676 7 residues pruned to eliminate duplicates C: 18 23.852 2.043 0.848 0.827 0.882 0.765 CB 1.309 D: 13 8.450 2.060 0.042 0.451 0.833 0.583 CB 1.434 E: 13 16.025 2.183 0.582 0.843 0.833 0.750 CB 1.197 13 residues pruned to eliminate duplicates F: 8 15.085 2.135 0.782 0.802 0.714 0.571 CB 1.612 8 residues pruned to eliminate duplicates G: 12 24.818 2.242 0.572 0.863 0.909 0.727 CB 1.714 12 residues pruned to eliminate duplicates H: 15 13.127 1.893 0.351 0.833 0.857 0.786 CB 1.201 I: 10 14.675 1.951 0.535 0.697 1.000 0.778 CB 1.364 J: 10 8.761 2.007 1.086 0.841 0.889 0.444 CB 0.585 10 residues pruned to eliminate duplicates K: 9 18.500 1.964 0.734 0.819 1.000 0.750 CB 1.456 10 residues pruned to eliminate duplicates L: 12 7.723 2.106 0.211 0.308 0.727 0.455 CB 1.555 12 residues pruned to eliminate duplicates M: 7 5.946 1.928 0.015 0.816 0.833 0.667 CB 1.131 N: 14 16.318 1.763 0.582 0.871 0.923 0.615 CB 1.282 O: 6 4.485 1.763 0.179 0.416 0.800 0.600 O 1.317 P: 9 13.005 1.882 0.367 0.891 1.000 1.000 CB 1.284 Q: 15 11.429 1.782 0.399 0.806 0.929 0.500 CB 1.011 16 residues pruned to eliminate duplicates R: 8 20.199 2.156 0.454 0.810 1.000 0.857 N 1.859 8 residues pruned to eliminate duplicates S: 7 7.024 1.992 0.163 0.713 0.833 0.500 CB 1.225 T: 15 23.829 2.150 0.461 0.837 0.929 0.857 CB 1.633 9 residues pruned to eliminate duplicates U: 8 7.721 1.983 0.101 0.672 0.857 0.714 CB 1.330 V: 6 13.739 2.259 0.137 0.862 1.000 0.800 CB 1.757 6 residues pruned to eliminate duplicates W: 6 4.615 1.695 0.283 0.395 0.800 0.600 CB 1.325 5 residues pruned to eliminate duplicates X: 11 25.477 2.186 0.742 0.778 0.900 0.700 CB 1.839 11 residues pruned to eliminate duplicates Y: 12 6.009 1.728 0.491 0.370 0.727 0.545 CB 1.112 Z: 12 13.096 1.932 0.180 0.787 1.000 0.727 CB 1.346 12 residues pruned to eliminate duplicates Z: 11 15.780 1.903 0.801 0.772 0.900 0.600 CB 1.272 7 residues pruned to eliminate duplicates Z: 7 5.680 2.082 -0.093 0.561 0.833 0.667 CB 1.388 6 residues pruned to eliminate duplicates Z: 10 16.559 1.880 0.932 0.769 1.000 0.556 CB 1.197 4 residues pruned to eliminate duplicates Z: 8 7.378 1.844 0.080 0.850 1.000 1.000 CB 1.037 8 residues pruned to eliminate duplicates Z: 6 7.663 2.025 0.439 0.699 0.800 0.600 CB 1.227 Z: 10 9.914 1.883 0.631 0.668 0.889 0.556 CB 1.036 10 residues pruned to eliminate duplicates Z: 8 7.674 1.998 0.015 0.677 0.857 0.429 CB 1.418 7 residues pruned to eliminate duplicates Z: 9 7.527 1.915 -0.030 0.608 0.875 0.250 N 1.477 8 residues pruned to eliminate duplicates Z: 10 7.927 1.977 0.607 0.236 0.889 0.444 CB 1.271 11 residues pruned to eliminate duplicates Z: 9 12.282 1.841 0.283 0.851 1.000 1.000 CA 1.360 9 residues pruned to eliminate duplicates Z: 12 12.976 2.061 0.788 0.893 0.818 0.636 CB 0.931 12 residues pruned to eliminate duplicates Z: 10 15.333 1.950 0.404 0.816 0.889 0.667 CB 1.595 10 residues pruned to eliminate duplicates Z: 12 10.009 1.889 0.243 0.746 0.818 0.818 CB 1.260 12 residues pruned to eliminate duplicates Z: 9 7.211 1.677 0.440 0.307 1.000 0.500 O 1.308 Z: 10 16.144 2.055 0.291 0.846 1.000 0.778 CB 1.506 10 residues pruned to eliminate duplicates Z: 8 9.054 1.751 0.299 0.730 0.857 0.714 N 1.427 Z: 7 3.176 1.795 0.127 0.307 1.000 0.500 CB 0.794 Z: 18 8.301 1.803 0.594 0.730 0.647 0.353 CB 0.880 18 residues pruned to eliminate duplicates Z: 19 7.362 1.927 0.183 0.405 0.667 0.389 CB 1.262 5 residues pruned to eliminate duplicates Z: 11 22.466 2.252 0.717 0.834 0.900 0.600 CB 1.530 11 residues pruned to eliminate duplicates Z: 10 9.008 1.968 0.432 0.829 0.889 0.667 CB 0.902 10 residues pruned to eliminate duplicates Z: 9 14.091 2.008 0.593 0.757 0.875 0.500 CA 1.416 9 residues pruned to eliminate duplicates Z: 11 14.366 1.951 0.291 0.723 1.000 0.700 CB 1.476 9 residues pruned to eliminate duplicates Z: 7 9.478 1.816 0.283 0.765 1.000 0.667 CB 1.312 Z: 13 10.537 1.863 0.017 0.888 0.917 0.750 CB 1.262 14 residues pruned to eliminate duplicates Z: 15 14.633 2.040 0.543 0.838 0.857 0.571 CB 1.083 15 residues pruned to eliminate duplicates Z: 6 8.808 2.009 0.275 0.778 1.000 0.600 CB 1.203 5 residues pruned to eliminate duplicates Z: 11 8.698 2.069 0.211 0.552 0.900 0.500 CB 1.159 11 residues pruned to eliminate duplicates Z: 8 10.044 2.027 0.451 0.874 1.000 0.857 CB 0.940 8 residues pruned to eliminate duplicates Z: 8 19.888 2.141 0.541 0.875 1.000 1.000 N 1.657 8 residues pruned to eliminate duplicates Z: 8 7.928 1.690 0.251 0.769 1.000 1.000 CA 1.116 Z: 15 5.176 1.728 0.155 0.378 0.714 0.357 CB 1.106 15 residues pruned to eliminate duplicates Z: 11 8.321 1.773 0.378 0.886 0.900 0.700 CB 0.863 Z: 7 8.259 2.104 0.054 0.699 0.833 0.667 CB 1.523 7 residues pruned to eliminate duplicates Z: 6 3.743 1.870 0.029 0.595 0.800 0.400 CB 0.993 Z: 7 10.716 2.004 0.365 0.679 1.000 1.000 CB 1.356 8 residues pruned to eliminate duplicates Z: 12 14.796 1.873 0.358 0.790 0.909 0.636 CB 1.495 11 residues pruned to eliminate duplicates Z: 23 8.922 1.776 0.534 0.411 0.818 0.455 CB 0.937 12 residues pruned to eliminate duplicates Z: 18 28.196 1.973 0.893 0.821 1.000 0.588 CB 1.387 18 residues pruned to eliminate duplicates Z: 25 9.655 1.689 0.480 0.383 0.708 0.375 CB 1.260 29 residues pruned to eliminate duplicates Z: 13 15.493 1.983 0.316 0.807 0.917 0.583 CB 1.431 13 residues pruned to eliminate duplicates Z: 10 13.180 1.938 0.166 0.841 1.000 0.667 CB 1.450 10 residues pruned to eliminate duplicates Z: 7 3.752 1.461 0.422 0.495 0.833 0.333 CA 0.890 Z: 11 13.606 1.823 0.431 0.626 1.000 0.700 N 1.465 10 residues pruned to eliminate duplicates Z: 13 8.570 1.786 0.295 0.639 0.833 0.583 CB 1.127 12 residues pruned to eliminate duplicates Z: 7 3.465 1.590 0.049 0.408 0.833 0.500 CB 1.121 Z: 7 5.979 1.608 0.232 0.523 1.000 0.667 CB 1.204 Z: 12 5.699 1.780 0.386 0.351 0.636 0.273 CB 1.286 Z: 10 18.517 2.146 0.895 0.820 0.889 0.778 CB 1.293 8 residues pruned to eliminate duplicates Z: 7 7.404 1.879 0.364 0.487 0.833 0.500 CB 1.434 Z: 11 14.405 1.811 0.740 0.621 0.900 0.400 CA 1.432 Z: 6 3.064 1.639 0.402 0.265 0.600 0.200 CB 1.299 Z: 10 19.859 2.030 0.750 0.832 1.000 1.000 CB 1.399 10 residues pruned to eliminate duplicates Z: 11 16.716 2.216 0.538 0.610 0.800 0.400 CB 1.745 11 residues pruned to eliminate duplicates Z: 15 15.136 1.672 0.547 0.749 1.000 0.714 N 1.252 12 residues pruned to eliminate duplicates Z: 14 10.265 1.823 0.855 0.374 0.769 0.385 CB 1.252 12 residues pruned to eliminate duplicates Z: 12 16.551 1.895 0.478 0.879 0.909 0.909 O 1.421 12 residues pruned to eliminate duplicates Z: 13 17.114 1.845 1.128 0.799 0.833 0.583 CB 1.162 13 residues pruned to eliminate duplicates Z: 7 12.231 2.107 0.286 0.877 1.000 0.667 CB 1.338 Z: 7 4.798 1.547 0.493 0.691 0.667 0.667 CB 1.068 Z: 14 17.430 2.217 0.489 0.764 0.846 0.769 CB 1.369 14 residues pruned to eliminate duplicates Z: 13 21.211 2.222 0.582 0.763 0.833 0.583 CB 1.655 13 residues pruned to eliminate duplicates Z: 7 5.988 1.835 0.542 0.805 0.833 0.667 CB 0.795 7 residues pruned to eliminate duplicates Z: 10 11.320 1.962 0.433 0.800 0.889 0.778 CB 1.162 10 residues pruned to eliminate duplicates Z: 10 14.879 1.863 0.419 0.877 1.000 1.000 CB 1.362 10 residues pruned to eliminate duplicates Z: 9 14.303 1.939 0.901 0.758 1.000 0.750 CB 1.091 9 residues pruned to eliminate duplicates Z: 8 10.593 2.086 0.290 0.808 0.714 0.714 CB 1.592 8 residues pruned to eliminate duplicates Z: 6 3.727 1.770 0.760 0.580 0.400 0.400 CB 1.239 6 residues pruned to eliminate duplicates Z: 8 4.552 2.021 0.077 0.696 0.571 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 11 9.742 1.674 0.599 0.624 0.800 0.700 CA 1.280 11 residues pruned to eliminate duplicates Z: 6 3.243 1.848 -0.192 0.363 0.800 0.400 N 1.407 Z: 11 5.231 1.828 0.489 0.419 0.700 0.400 CB 0.945 Z: 7 6.070 1.952 0.874 0.548 0.667 0.333 CB 0.970 Z: 9 11.342 2.144 0.157 0.810 1.000 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 6 5.544 1.665 0.389 0.404 1.000 0.600 N 1.186 6 residues pruned to eliminate duplicates Z: 8 6.689 1.861 0.246 0.438 0.857 0.429 CB 1.356 8 residues pruned to eliminate duplicates Z: 12 10.785 1.982 0.298 0.516 0.909 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 8 5.179 1.744 0.261 0.815 0.857 0.571 CB 0.790 8 residues pruned to eliminate duplicates Z: 7 9.177 1.990 0.996 0.818 1.000 1.000 CB 0.715 7 residues pruned to eliminate duplicates Z: 10 11.416 1.881 0.254 0.794 0.889 0.556 CB 1.403 10 residues pruned to eliminate duplicates Z: 10 6.087 2.136 0.009 0.316 0.778 0.556 CB 1.484 9 residues pruned to eliminate duplicates Z: 11 5.830 1.673 0.383 0.376 0.800 0.400 CB 1.137 11 residues pruned to eliminate duplicates Z: 11 6.287 1.803 0.245 0.415 0.800 0.500 CB 1.210 11 residues pruned to eliminate duplicates Z: 6 3.109 1.710 0.037 0.364 0.600 0.400 CB 1.512 Z: 10 8.149 1.502 0.632 0.868 0.889 0.556 CB 0.911 10 residues pruned to eliminate duplicates Z: 6 3.467 1.358 0.189 0.523 1.000 0.400 CB 0.939 Z: 15 19.523 2.066 0.411 0.780 0.857 0.714 CB 1.632 15 residues pruned to eliminate duplicates Z: 6 8.398 1.923 0.503 0.490 1.000 0.600 N 1.313 Z: 13 9.835 1.811 0.186 0.717 0.917 0.750 CB 1.185 13 residues pruned to eliminate duplicates Z: 14 15.303 1.941 0.344 0.886 0.923 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 9 7.463 1.910 0.232 0.839 0.875 0.875 CB 0.958 9 residues pruned to eliminate duplicates Z: 8 4.847 1.770 0.189 0.734 0.714 0.571 CB 0.987 Z: 17 5.041 1.685 0.036 0.258 0.812 0.438 N 1.172 Z: 6 4.567 1.877 0.107 0.439 0.800 0.400 CB 1.308 6 residues pruned to eliminate duplicates Z: 7 2.247 1.634 0.353 0.345 0.667 0.500 CB 0.736 Z: 6 2.514 1.612 0.030 0.455 0.800 0.400 CB 0.886 Z: 13 9.791 1.817 0.849 0.665 0.750 0.417 CB 0.963 13 residues pruned to eliminate duplicates Z: 9 3.914 1.588 0.362 0.234 0.750 0.500 C 1.163 Z: 6 5.509 1.482 0.738 0.588 0.800 0.400 O 1.099 Z: 10 11.070 1.750 0.400 0.778 0.889 0.778 CB 1.326 10 residues pruned to eliminate duplicates Z: 7 3.342 1.679 0.087 0.261 0.667 0.333 O 1.473 Z: 12 16.569 1.917 0.408 0.791 0.909 0.909 CB 1.577 11 residues pruned to eliminate duplicates Z: 9 2.895 1.824 0.321 0.245 0.625 0.250 CB 0.913 9 residues pruned to eliminate duplicates Z: 7 4.044 1.846 0.186 0.324 0.667 0.333 CB 1.373 Z: 9 4.308 1.809 0.439 0.659 0.625 0.375 CB 0.807 8 residues pruned to eliminate duplicates Z: 7 9.104 2.024 0.234 0.816 0.833 0.500 CB 1.358 7 residues pruned to eliminate duplicates Z: 11 9.039 1.949 0.078 0.606 0.900 0.900 CB 1.367 11 residues pruned to eliminate duplicates Z: 8 4.151 1.528 0.589 0.337 0.714 0.429 CB 1.080 Z: 11 13.895 1.950 0.250 0.747 1.000 0.500 CA 1.445 11 residues pruned to eliminate duplicates Z: 21 12.231 2.028 0.436 0.364 0.800 0.400 CB 1.359 21 residues pruned to eliminate duplicates Z: 6 4.983 1.712 -0.093 0.538 1.000 0.400 CB 1.382 Z: 10 9.528 1.820 0.532 0.722 0.889 0.444 CB 1.049 9 residues pruned to eliminate duplicates Z: 7 4.691 1.591 0.293 0.547 1.000 0.833 CB 0.889 Z: 6 2.750 1.809 -0.046 0.674 0.800 0.800 CB 0.758 Z: 7 12.635 2.049 0.605 0.672 1.000 0.667 CA 1.338 7 residues pruned to eliminate duplicates Z: 17 17.879 1.912 0.280 0.829 0.938 0.750 CB 1.467 17 residues pruned to eliminate duplicates Z: 9 5.808 1.759 0.270 0.716 0.875 0.625 CB 0.864 9 residues pruned to eliminate duplicates Z: 8 4.313 1.632 0.267 0.346 0.857 0.857 CB 1.088 Z: 6 6.529 1.806 0.224 0.338 1.000 0.400 O 1.575 Z: 12 13.129 1.897 0.669 0.806 1.000 0.636 CB 0.957 12 residues pruned to eliminate duplicates Z: 10 4.711 1.565 0.493 0.251 0.778 0.556 N 1.150 Z: 6 3.657 1.834 -0.156 0.527 1.000 0.800 CB 1.030 Z: 8 2.353 1.406 0.161 0.305 1.000 0.714 N 0.677 Z: 14 14.124 1.931 0.368 0.839 0.923 0.846 CB 1.200 14 residues pruned to eliminate duplicates Z: 16 17.064 1.908 0.422 0.720 0.867 0.667 CB 1.535 16 residues pruned to eliminate duplicates Z: 11 6.201 2.025 0.147 0.449 0.800 0.700 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 4.974 1.718 0.266 0.551 0.667 0.667 CB 1.332 7 residues pruned to eliminate duplicates Z: 6 2.016 1.881 0.067 0.558 0.800 0.600 CB 0.531 5 residues pruned to eliminate duplicates Z: 7 4.573 1.810 0.061 0.516 0.833 0.667 CB 1.148 5 residues pruned to eliminate duplicates Z: 7 2.240 1.725 0.210 0.229 0.833 0.333 N 0.721 6 residues pruned to eliminate duplicates Z: 7 5.702 1.544 0.067 0.718 1.000 0.833 N 1.161 Z: 9 10.987 2.033 0.159 0.725 0.875 0.625 CB 1.539 9 residues pruned to eliminate duplicates Z: 17 16.632 1.912 0.459 0.865 0.938 0.688 CB 1.165 17 residues pruned to eliminate duplicates Z: 7 14.285 2.012 0.399 0.899 1.000 1.000 CB 1.481 7 residues pruned to eliminate duplicates Z: 20 8.240 1.987 0.199 0.371 0.789 0.474 CB 1.155 20 residues pruned to eliminate duplicates Z: 6 5.282 1.818 0.198 0.432 0.800 0.600 CA 1.455 Z: 10 7.277 1.690 0.497 0.727 0.778 0.667 CB 1.005 10 residues pruned to eliminate duplicates Z: 7 5.640 1.714 0.590 0.710 0.833 0.667 CB 0.838 Z: 8 5.146 1.500 0.164 0.580 0.857 0.429 CB 1.204 Z: 12 8.826 1.792 0.692 0.475 0.727 0.455 N 1.237 12 residues pruned to eliminate duplicates Z: 10 4.981 1.682 0.400 0.474 0.667 0.556 CB 1.085 Z: 15 14.041 1.813 0.413 0.806 0.929 0.571 CB 1.207 15 residues pruned to eliminate duplicates Z: 9 3.308 1.928 0.247 0.802 0.875 0.750 CB 0.427 Using tripeptides from previous cycle as seeds Z: 6 2.650 1.692 0.044 0.377 0.600 0.200 O 1.275 Z: 13 11.132 1.735 0.385 0.812 0.833 0.833 CB 1.223 13 residues pruned to eliminate duplicates Z: 11 10.993 1.878 0.571 0.677 1.000 0.700 CB 1.001 11 residues pruned to eliminate duplicates Z: 10 11.779 1.906 0.610 0.764 1.000 0.889 CB 1.012 13 residues pruned to eliminate duplicates Z: 15 16.174 1.775 0.669 0.808 0.929 0.929 CB 1.202 12 residues pruned to eliminate duplicates Z: 11 11.254 1.894 0.492 0.741 0.900 0.700 CB 1.127 11 residues pruned to eliminate duplicates Z: 11 10.293 1.953 0.672 0.425 0.900 0.500 CB 1.197 11 residues pruned to eliminate duplicates Z: 13 10.503 1.955 0.231 0.647 0.833 0.583 CB 1.319 13 residues pruned to eliminate duplicates Z: 8 9.989 2.032 0.272 0.680 0.857 0.714 CB 1.444 8 residues pruned to eliminate duplicates Z: 7 6.344 1.871 0.178 0.761 0.833 0.500 N 1.118 7 residues pruned to eliminate duplicates Z: 11 11.816 1.912 0.280 0.656 0.900 0.700 CB 1.468 11 residues pruned to eliminate duplicates Z: 9 11.557 1.920 0.220 0.804 0.875 0.625 CB 1.530 9 residues pruned to eliminate duplicates Z: 9 2.779 1.837 -0.099 0.250 0.625 0.625 CB 1.266 9 residues pruned to eliminate duplicates Z: 12 4.235 1.958 -0.096 0.203 0.818 0.727 CB 1.254 12 residues pruned to eliminate duplicates Z: 12 8.043 1.925 -0.073 0.656 1.000 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 10 9.371 1.943 -0.073 0.610 1.000 0.556 CB 1.562 10 residues pruned to eliminate duplicates Z: 10 6.641 1.798 0.040 0.531 0.889 0.444 CB 1.292 10 residues pruned to eliminate duplicates Z: 11 11.939 1.900 0.220 0.605 1.000 0.700 CB 1.475 11 residues pruned to eliminate duplicates Z: 8 7.443 1.751 0.150 0.659 1.000 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 12 7.991 1.840 0.444 0.500 0.818 0.455 CB 1.109 12 residues pruned to eliminate duplicates Z: 11 8.491 1.831 0.585 0.380 0.800 0.200 CB 1.314 Z: 6 7.895 1.843 0.655 0.514 1.000 0.400 CA 1.142 6 residues pruned to eliminate duplicates Z: 10 6.954 1.704 0.702 0.389 0.667 0.444 CB 1.348 21 residues pruned to eliminate duplicates Z: 6 6.608 1.955 0.541 0.348 0.800 0.600 CA 1.446 6 residues pruned to eliminate duplicates Z: 13 10.416 1.932 0.497 0.408 0.833 0.500 CB 1.374 14 residues pruned to eliminate duplicates 6 1.534 1.181 0.406 0.260 0.800 0.600 N 0.680 ? Z: 7 3.324 1.705 0.153 0.322 0.833 0.500 CA 1.007 7 residues pruned to eliminate duplicates Z: 12 8.168 1.945 0.413 0.386 0.727 0.273 CB 1.391 12 residues pruned to eliminate duplicates Z: 6 3.932 1.562 0.512 0.320 0.800 0.200 N 1.136 6 residues pruned to eliminate duplicates Z: 13 19.949 2.137 0.459 0.797 0.917 0.417 CB 1.554 13 residues pruned to eliminate duplicates Z: 11 17.321 2.372 0.550 0.617 0.700 0.500 CB 1.905 11 residues pruned to eliminate duplicates Z: 12 18.798 2.290 0.641 0.614 0.818 0.727 CB 1.654 12 residues pruned to eliminate duplicates Z: 14 20.864 2.265 0.411 0.781 0.923 0.692 CB 1.532 14 residues pruned to eliminate duplicates Z: 14 16.844 2.290 0.466 0.695 0.769 0.462 CB 1.514 23 residues pruned to eliminate duplicates Z: 8 11.368 2.134 0.617 0.587 0.714 0.429 CA 1.604 8 residues pruned to eliminate duplicates Z: 12 16.068 2.272 0.773 0.675 0.818 0.636 CB 1.251 12 residues pruned to eliminate duplicates Z: 15 17.048 2.148 0.636 0.629 0.786 0.429 CB 1.461 15 residues pruned to eliminate duplicates Z: 14 25.290 2.319 0.736 0.722 1.000 0.538 CB 1.425 14 residues pruned to eliminate duplicates Z: 13 21.885 2.322 0.726 0.762 0.833 0.500 CB 1.498 13 residues pruned to eliminate duplicates Z: 14 23.466 2.265 0.719 0.834 0.846 0.615 CB 1.481 14 residues pruned to eliminate duplicates Z: 17 20.005 2.032 0.775 0.663 0.938 0.438 CB 1.272 13 residues pruned to eliminate duplicates Z: 16 13.832 2.037 0.746 0.777 0.800 0.200 CB 0.983 16 residues pruned to eliminate duplicates Z: 7 7.508 1.863 0.373 0.374 0.833 0.333 N 1.646 15 residues pruned to eliminate duplicates Z: 8 11.905 1.839 0.487 0.896 0.857 0.857 CA 1.375 Z: 16 17.638 1.954 0.208 0.853 1.000 0.800 CB 1.426 16 residues pruned to eliminate duplicates Z: 15 12.189 2.020 0.441 0.480 0.786 0.429 CB 1.453 15 residues pruned to eliminate duplicates Z: 12 13.399 1.926 0.627 0.433 0.818 0.455 CA 1.689 7 residues pruned to eliminate duplicates Z: 16 16.223 1.974 0.255 0.724 0.933 0.467 CB 1.480 16 residues pruned to eliminate duplicates Z: 13 9.783 1.883 0.148 0.543 0.833 0.583 CB 1.503 13 residues pruned to eliminate duplicates Z: 14 10.870 1.842 0.370 0.564 0.769 0.462 CB 1.460 14 residues pruned to eliminate duplicates Z: 16 21.763 1.987 0.578 0.697 0.933 0.867 CB 1.604 16 residues pruned to eliminate duplicates Z: 7 9.996 2.009 0.184 0.557 1.000 0.833 CA 1.623 7 residues pruned to eliminate duplicates Z: 8 9.126 2.146 0.190 0.569 0.857 0.571 CB 1.474 8 residues pruned to eliminate duplicates Z: 8 10.160 2.155 0.195 0.556 0.857 0.571 CB 1.649 8 residues pruned to eliminate duplicates Z: 13 9.528 1.975 0.476 0.311 0.917 0.500 CB 1.269 13 residues pruned to eliminate duplicates Z: 8 10.806 2.186 0.134 0.724 0.857 0.571 CB 1.570 8 residues pruned to eliminate duplicates Z: 9 8.284 1.875 0.740 0.533 0.750 0.250 CB 1.158 7 residues pruned to eliminate duplicates Z: 7 11.735 1.962 0.624 0.834 1.000 0.500 CB 1.128 9 residues pruned to eliminate duplicates Z: 7 8.433 2.112 0.298 0.710 0.667 0.333 CB 1.557 7 residues pruned to eliminate duplicates Z: 7 9.602 2.156 0.248 0.663 0.833 0.500 CB 1.504 7 residues pruned to eliminate duplicates Z: 7 12.050 2.212 0.237 0.791 0.833 0.500 CB 1.672 6 residues pruned to eliminate duplicates Z: 8 15.246 2.019 0.543 0.819 0.857 0.429 CB 1.636 7 residues pruned to eliminate duplicates Z: 8 11.002 2.021 0.547 0.782 0.714 0.286 N 1.452 8 residues pruned to eliminate duplicates Z: 8 13.554 2.036 0.694 0.792 0.714 0.429 N 1.610 9 residues pruned to eliminate duplicates Z: 8 16.168 2.021 0.574 0.793 1.000 0.429 CB 1.486 8 residues pruned to eliminate duplicates Z: 6 3.696 1.500 0.321 0.292 1.000 0.400 O 1.053 6 residues pruned to eliminate duplicates Z: 13 11.903 2.108 0.314 0.411 0.833 0.500 CB 1.634 13 residues pruned to eliminate duplicates Z: 7 6.639 2.104 0.016 0.490 1.000 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 12 5.372 2.022 0.338 0.177 0.545 0.273 CB 1.622 12 residues pruned to eliminate duplicates Z: 17 8.235 1.879 0.359 0.262 0.812 0.438 CB 1.301 18 residues pruned to eliminate duplicates Z: 10 21.463 1.940 0.671 0.861 1.000 0.889 N 1.622 9 residues pruned to eliminate duplicates Z: 9 22.166 2.099 0.576 0.807 1.000 0.750 N 1.813 9 residues pruned to eliminate duplicates Z: 8 20.252 2.110 0.820 0.816 1.000 0.714 N 1.515 8 residues pruned to eliminate duplicates Z: 9 9.057 1.949 0.679 0.429 0.875 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 11 12.908 2.011 0.711 0.462 1.000 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 10 20.502 2.066 0.833 0.729 1.000 1.000 CB 1.470 10 residues pruned to eliminate duplicates Z: 11 14.135 1.980 0.735 0.597 0.800 0.700 CB 1.482 11 residues pruned to eliminate duplicates Z: 8 7.304 1.857 0.451 0.387 0.857 0.286 CB 1.347 8 residues pruned to eliminate duplicates Z: 9 14.947 2.122 0.412 0.789 0.875 0.750 N 1.564 11 residues pruned to eliminate duplicates Z: 14 16.630 1.815 0.297 0.845 1.000 0.692 O 1.457 14 residues pruned to eliminate duplicates Z: 10 7.764 1.974 0.071 0.507 0.778 0.222 CB 1.562 10 residues pruned to eliminate duplicates Z: 11 10.581 1.962 0.108 0.678 0.800 0.400 CB 1.633 11 residues pruned to eliminate duplicates Z: 13 12.808 1.942 0.441 0.476 0.833 0.417 N 1.625 13 residues pruned to eliminate duplicates Z: 10 16.647 2.133 0.086 0.874 1.000 0.778 CA 1.744 10 residues pruned to eliminate duplicates Z: 17 15.193 1.715 0.411 0.691 0.875 0.625 CB 1.507 16 residues pruned to eliminate duplicates Z: 14 20.023 1.835 0.510 0.869 1.000 0.692 CB 1.465 14 residues pruned to eliminate duplicates Z: 15 19.606 1.805 0.437 0.891 1.000 0.857 CB 1.453 15 residues pruned to eliminate duplicates Z: 14 17.167 1.845 0.374 0.843 1.000 0.692 CB 1.399 14 residues pruned to eliminate duplicates Z: 6 8.971 1.934 0.097 0.661 1.000 0.600 CA 1.630 6 residues pruned to eliminate duplicates Z: 6 7.643 2.024 0.647 0.612 0.800 0.600 CB 1.153 6 residues pruned to eliminate duplicates Z: 8 5.820 1.826 0.180 0.509 0.857 0.143 CB 1.180 8 residues pruned to eliminate duplicates Z: 13 8.836 1.674 0.507 0.619 0.833 0.500 CB 1.085 13 residues pruned to eliminate duplicates Z: 13 6.515 1.836 0.327 0.563 0.833 0.500 CB 0.871 13 residues pruned to eliminate duplicates Z: 8 4.112 1.794 0.680 0.397 0.571 0.286 CB 1.006 8 residues pruned to eliminate duplicates Z: 14 7.506 1.808 0.530 0.530 0.769 0.231 CB 0.950 14 residues pruned to eliminate duplicates Z: 9 8.514 2.037 0.386 0.349 0.875 0.500 CB 1.435 9 residues pruned to eliminate duplicates Z: 13 7.793 1.780 0.518 0.486 0.833 0.417 CB 1.013 13 residues pruned to eliminate duplicates Z: 10 9.509 1.801 0.696 0.694 0.778 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 8 6.985 1.953 0.574 0.631 0.571 0.286 CB 1.329 8 residues pruned to eliminate duplicates Z: 7 7.779 1.895 0.740 0.646 0.667 0.500 CB 1.261 7 residues pruned to eliminate duplicates Z: 13 6.400 1.829 0.159 0.424 0.750 0.167 N 1.257 12 residues pruned to eliminate duplicates Z: 9 7.046 1.912 0.355 0.522 0.875 0.500 CB 1.075 8 residues pruned to eliminate duplicates Z: 7 8.032 1.924 0.679 0.655 0.833 0.833 CB 1.054 7 residues pruned to eliminate duplicates Z: 15 10.592 1.927 0.366 0.419 0.857 0.429 CB 1.365 10 residues pruned to eliminate duplicates Z: 9 8.784 1.833 0.456 0.682 0.750 0.625 CB 1.313 9 residues pruned to eliminate duplicates Z: 12 10.264 1.890 0.298 0.466 0.909 0.455 CB 1.437 15 residues pruned to eliminate duplicates Z: 6 12.824 1.918 1.109 0.570 1.000 0.400 CB 1.325 6 residues pruned to eliminate duplicates Z: 9 7.923 1.818 0.654 0.457 1.000 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 14 7.917 1.965 0.314 0.350 0.846 0.692 CB 1.183 11 residues pruned to eliminate duplicates Z: 9 6.442 1.829 0.005 0.763 0.875 0.375 CB 1.120 10 residues pruned to eliminate duplicates Z: 8 10.618 1.916 0.612 0.729 0.857 0.429 N 1.233 8 residues pruned to eliminate duplicates Z: 8 7.695 1.977 0.493 0.700 0.857 0.429 CB 0.958 8 residues pruned to eliminate duplicates Z: 8 7.109 1.884 0.257 0.689 0.857 0.714 CB 1.113 8 residues pruned to eliminate duplicates Z: 9 4.505 1.849 0.229 0.650 0.750 0.500 CB 0.813 9 residues pruned to eliminate duplicates Z: 7 13.403 2.081 0.648 0.421 1.000 0.833 CA 1.733 7 residues pruned to eliminate duplicates Z: 9 9.663 1.842 0.539 0.509 1.000 0.750 CB 1.195 9 residues pruned to eliminate duplicates Z: 7 9.834 1.647 0.641 0.715 0.833 0.167 O 1.467 7 residues pruned to eliminate duplicates Z: 9 7.959 1.806 0.436 0.374 1.000 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 9 7.526 1.903 0.645 0.425 0.750 0.375 CB 1.226 9 residues pruned to eliminate duplicates Z: 12 7.605 1.809 0.384 0.548 0.818 0.364 CB 1.067 8 residues pruned to eliminate duplicates Z: 9 10.101 1.848 0.624 0.621 1.000 0.375 CB 1.062 9 residues pruned to eliminate duplicates Z: 6 3.285 1.580 0.676 0.464 0.800 0.200 CB 0.719 6 residues pruned to eliminate duplicates Z: 11 8.282 1.885 0.125 0.602 1.000 0.300 CB 1.120 12 residues pruned to eliminate duplicates Z: 18 17.950 1.870 0.741 0.788 0.824 0.471 CB 1.261 18 residues pruned to eliminate duplicates Z: 14 5.466 1.710 0.273 0.379 0.692 0.385 CB 1.145 13 residues pruned to eliminate duplicates Z: 11 14.783 1.991 0.627 0.778 0.700 0.700 CA 1.613 11 residues pruned to eliminate duplicates Z: 13 11.299 1.819 0.613 0.464 0.833 0.583 CB 1.384 13 residues pruned to eliminate duplicates Z: 19 30.482 1.931 0.963 0.863 0.944 0.611 CB 1.473 19 residues pruned to eliminate duplicates Z: 11 12.598 1.888 0.792 0.625 0.800 0.700 CA 1.309 11 residues pruned to eliminate duplicates Z: 16 13.086 1.941 0.592 0.631 0.667 0.467 CA 1.450 16 residues pruned to eliminate duplicates Z: 16 10.071 1.894 0.394 0.461 0.667 0.267 CB 1.539 16 residues pruned to eliminate duplicates Z: 15 13.834 1.909 0.629 0.638 0.714 0.429 CA 1.463 15 residues pruned to eliminate duplicates Z: 11 15.526 1.956 0.917 0.673 0.800 0.300 CA 1.395 11 residues pruned to eliminate duplicates Z: 22 12.447 1.890 0.491 0.434 0.762 0.476 CB 1.355 22 residues pruned to eliminate duplicates Z: 10 14.823 2.191 1.001 0.782 0.889 0.556 CB 0.989 10 residues pruned to eliminate duplicates Z: 10 11.699 2.093 0.725 0.707 0.778 0.556 CB 1.151 10 residues pruned to eliminate duplicates Z: 10 12.921 2.061 0.812 0.784 0.778 0.444 CB 1.156 10 residues pruned to eliminate duplicates Z: 20 19.598 1.987 0.776 0.644 0.789 0.474 CB 1.410 18 residues pruned to eliminate duplicates Z: 11 16.283 1.932 0.970 0.858 1.000 0.600 CB 0.996 10 residues pruned to eliminate duplicates Z: 12 10.310 1.816 0.813 0.787 0.818 0.636 CB 0.897 12 residues pruned to eliminate duplicates Z: 7 10.750 1.962 0.964 0.857 1.000 0.833 CB 0.839 7 residues pruned to eliminate duplicates Z: 23 10.666 2.072 0.242 0.329 0.864 0.364 CB 1.234 43 residues pruned to eliminate duplicates Z: 8 7.584 2.047 0.236 0.456 0.857 0.429 CB 1.382 8 residues pruned to eliminate duplicates Z: 20 9.476 2.003 0.230 0.385 0.789 0.368 CB 1.263 20 residues pruned to eliminate duplicates Z: 23 14.074 2.079 0.258 0.383 0.864 0.409 CB 1.503 23 residues pruned to eliminate duplicates Z: 9 5.240 2.156 0.234 0.276 0.625 0.375 CB 1.436 9 residues pruned to eliminate duplicates Z: 6 7.357 2.148 0.200 0.562 0.800 0.400 N 1.503 6 residues pruned to eliminate duplicates Z: 18 9.404 1.892 0.687 0.431 0.706 0.294 CB 1.088 18 residues pruned to eliminate duplicates Z: 21 12.111 1.979 0.509 0.482 0.700 0.400 CB 1.319 21 residues pruned to eliminate duplicates Z: 22 22.787 2.094 0.648 0.618 0.905 0.476 CB 1.424 22 residues pruned to eliminate duplicates Z: 14 14.640 1.963 0.579 0.534 0.923 0.462 CB 1.372 13 residues pruned to eliminate duplicates Z: 18 22.854 1.775 0.960 0.667 1.000 0.647 CA 1.365 18 residues pruned to eliminate duplicates Z: 11 8.466 1.905 0.600 0.407 0.800 0.500 CA 1.210 11 residues pruned to eliminate duplicates Z: 12 17.018 2.079 0.834 0.569 0.909 0.545 CB 1.385 12 residues pruned to eliminate duplicates Z: 13 11.819 1.973 0.835 0.490 0.833 0.750 CB 1.142 13 residues pruned to eliminate duplicates Z: 15 11.945 2.031 0.678 0.376 0.714 0.429 CB 1.497 15 residues pruned to eliminate duplicates Z: 23 13.247 2.035 0.506 0.418 0.773 0.318 CB 1.299 17 residues pruned to eliminate duplicates Z: 11 8.340 1.908 0.699 0.694 0.900 0.600 CB 0.757 11 residues pruned to eliminate duplicates Z: 22 13.406 1.977 0.493 0.479 0.714 0.524 CB 1.417 12 residues pruned to eliminate duplicates Z: 20 20.746 1.988 0.629 0.653 0.895 0.579 CB 1.424 20 residues pruned to eliminate duplicates Z: 10 15.581 2.109 0.434 0.592 1.000 0.444 CB 1.572 10 residues pruned to eliminate duplicates Z: 6 2.164 1.587 -0.026 0.207 1.000 0.600 CB 0.885 235 residues left after pruning, divided into chains as follows: A: 14 B: 16 C: 6 D: 15 E: 15 F: 13 G: 19 H: 8 I: 8 J: 12 K: 10 L: 14 M: 14 N: 9 O: 11 P: 22 Q: 23 R: 6 CC for partial structure against native data = 15.20 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.714, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.842, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.905, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.896, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.888, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.879, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.872, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.866, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.860, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.855, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2075 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 439 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 18.538 2.151 0.642 0.861 1.000 0.857 N 1.458 B: 9 14.683 2.091 0.464 0.844 0.875 0.875 CB 1.442 7 residues pruned to eliminate duplicates C: 9 8.274 2.088 0.243 0.735 0.625 0.500 CB 1.460 D: 12 18.526 2.108 0.605 0.694 0.909 0.545 CB 1.520 7 residues pruned to eliminate duplicates E: 15 9.751 1.872 0.148 0.764 0.857 0.643 CB 1.119 F: 8 7.703 2.367 0.280 0.211 0.857 0.429 CB 1.578 G: 10 14.934 2.030 0.807 0.793 0.889 0.667 CB 1.181 H: 10 6.102 1.988 -0.172 0.603 1.000 0.556 CB 1.120 I: 6 4.239 1.871 0.500 0.299 0.600 0.400 O 1.409 J: 14 16.965 1.801 0.487 0.783 0.923 0.615 CB 1.484 K: 6 2.940 1.797 -0.014 0.459 0.800 0.400 CB 0.967 L: 12 19.601 2.052 0.514 0.858 1.000 0.727 CB 1.400 14 residues pruned to eliminate duplicates M: 7 6.431 1.911 0.086 0.669 1.000 0.833 CB 1.083 N: 8 7.953 2.049 0.249 0.875 1.000 0.714 CB 0.855 8 residues pruned to eliminate duplicates O: 9 14.210 2.086 0.357 0.792 0.875 0.750 N 1.569 9 residues pruned to eliminate duplicates P: 8 13.325 1.809 0.483 0.856 1.000 1.000 CB 1.385 7 residues pruned to eliminate duplicates Q: 7 8.651 2.012 0.598 0.688 0.833 0.500 CA 1.110 R: 14 15.562 1.863 0.413 0.796 1.000 0.692 CB 1.265 14 residues pruned to eliminate duplicates S: 16 10.693 1.864 0.062 0.813 0.867 0.733 CB 1.225 15 residues pruned to eliminate duplicates T: 18 9.440 2.118 0.272 0.238 0.824 0.529 CB 1.398 11 residues pruned to eliminate duplicates U: 6 6.007 1.891 0.022 0.646 0.800 0.200 CA 1.516 V: 9 4.876 1.835 0.132 0.328 0.875 0.250 CB 1.146 W: 8 7.824 2.012 0.060 0.788 0.857 0.429 CB 1.256 9 residues pruned to eliminate duplicates X: 6 7.510 2.145 0.059 0.735 1.000 0.600 CB 1.198 Y: 8 10.242 1.992 0.218 0.671 1.000 0.714 CB 1.362 8 residues pruned to eliminate duplicates Z: 10 15.061 1.951 0.857 0.809 0.889 0.444 CB 1.192 6 residues pruned to eliminate duplicates Z: 10 9.127 2.429 0.386 0.199 0.778 0.333 CB 1.663 10 residues pruned to eliminate duplicates Z: 7 8.802 1.893 0.434 0.811 1.000 1.000 CB 1.010 7 residues pruned to eliminate duplicates Z: 7 9.769 1.883 0.291 0.834 0.833 0.667 N 1.475 Z: 14 19.697 2.095 0.462 0.848 0.923 0.769 CB 1.434 14 residues pruned to eliminate duplicates Z: 8 8.081 2.106 0.151 0.797 0.857 0.857 CB 1.132 8 residues pruned to eliminate duplicates Z: 9 15.768 1.862 0.884 0.787 0.875 0.500 N 1.411 9 residues pruned to eliminate duplicates Z: 6 7.272 2.093 -0.034 0.723 0.800 0.800 CB 1.645 6 residues pruned to eliminate duplicates Z: 7 9.101 1.870 0.295 0.641 0.833 0.667 CB 1.613 Z: 8 10.372 1.986 0.138 0.832 1.000 0.714 CB 1.302 Z: 8 6.432 1.865 0.278 0.540 1.000 0.857 CB 0.981 Z: 8 9.409 2.050 0.427 0.342 0.857 0.714 N 1.684 6 residues pruned to eliminate duplicates Z: 12 22.027 1.991 0.582 0.881 1.000 0.727 CB 1.527 13 residues pruned to eliminate duplicates Z: 6 4.799 1.795 0.335 0.660 0.800 0.600 O 0.965 Z: 14 22.950 1.874 0.732 0.788 1.000 0.615 CB 1.524 12 residues pruned to eliminate duplicates Z: 8 8.014 2.103 0.218 0.839 1.000 0.714 CB 0.883 8 residues pruned to eliminate duplicates Z: 13 12.306 2.268 0.198 0.374 0.917 0.500 CB 1.633 13 residues pruned to eliminate duplicates Z: 11 16.035 1.842 0.638 0.765 0.900 0.800 CA 1.477 10 residues pruned to eliminate duplicates Z: 7 6.549 1.811 0.321 0.409 0.833 0.500 CB 1.475 6 residues pruned to eliminate duplicates Z: 6 4.755 1.536 0.049 0.775 1.000 0.600 CB 1.035 Z: 14 9.552 1.833 0.579 0.704 0.846 0.385 CB 0.898 14 residues pruned to eliminate duplicates Z: 9 19.820 2.013 1.055 0.880 1.000 1.000 CB 1.228 9 residues pruned to eliminate duplicates Z: 9 2.786 1.602 0.176 0.493 0.500 0.375 CB 1.054 Z: 6 2.410 1.795 -0.369 0.434 0.800 0.800 CB 1.274 Z: 6 6.056 1.839 0.725 0.358 0.800 0.600 N 1.244 Z: 6 15.869 1.956 0.857 0.822 1.000 0.800 CB 1.478 Z: 6 3.117 1.708 0.315 0.695 0.800 0.800 CB 0.649 Z: 8 14.426 1.950 0.841 0.766 1.000 0.857 CB 1.199 8 residues pruned to eliminate duplicates Z: 13 6.107 2.171 0.374 0.328 0.667 0.250 CB 1.072 13 residues pruned to eliminate duplicates Z: 13 7.748 1.946 0.165 0.360 0.750 0.500 N 1.530 Z: 16 14.530 1.890 0.399 0.782 0.867 0.800 CB 1.277 14 residues pruned to eliminate duplicates Z: 8 3.982 1.934 0.433 0.286 0.571 0.286 N 1.210 Z: 7 8.995 1.961 0.307 0.814 1.000 0.667 CB 1.090 Z: 7 3.712 1.678 0.119 0.517 0.833 0.500 CB 0.952 Z: 8 5.623 1.643 0.564 0.675 0.714 0.571 N 0.986 Z: 9 6.785 2.034 0.103 0.587 0.875 0.625 CB 1.124 9 residues pruned to eliminate duplicates Z: 7 8.744 2.024 0.360 0.739 1.000 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 10 24.303 1.989 1.070 0.820 0.889 0.778 CA 1.678 11 residues pruned to eliminate duplicates 6 1.904 1.790 0.031 0.362 0.600 0.600 CB 0.892 ? 7 1.109 1.863 0.297 0.274 0.667 0.500 CB 0.363 ? Z: 12 20.601 1.972 0.515 0.866 1.000 0.818 CB 1.522 12 residues pruned to eliminate duplicates Z: 7 4.229 1.445 0.449 0.683 0.833 0.833 O 0.837 Z: 9 4.043 1.756 0.330 0.508 0.500 0.375 CB 1.214 9 residues pruned to eliminate duplicates Z: 7 8.741 2.054 0.802 0.499 0.667 0.500 CB 1.448 7 residues pruned to eliminate duplicates Z: 6 2.426 1.506 0.342 0.711 0.800 0.600 CB 0.554 6 residues pruned to eliminate duplicates Z: 10 11.029 2.056 0.329 0.556 1.000 0.667 CB 1.273 8 residues pruned to eliminate duplicates Z: 7 6.325 1.897 0.320 0.503 0.833 0.500 CA 1.234 6 residues pruned to eliminate duplicates Z: 6 5.926 1.685 0.996 0.622 1.000 0.600 CB 0.702 7 residues pruned to eliminate duplicates Z: 13 18.700 1.931 0.502 0.835 1.000 0.750 CB 1.394 13 residues pruned to eliminate duplicates Z: 7 7.095 2.276 0.132 0.380 0.833 0.500 CA 1.534 8 residues pruned to eliminate duplicates Z: 7 4.449 1.659 0.614 0.848 1.000 0.500 CB 0.503 Z: 6 6.099 1.753 1.207 0.842 0.800 0.800 CB 0.657 Z: 12 8.494 1.744 0.888 0.765 0.636 0.455 CB 0.966 8 residues pruned to eliminate duplicates 6 1.080 1.393 0.722 0.470 0.600 0.400 CB 0.346 ? Z: 8 5.661 2.072 0.911 0.386 0.571 0.286 CB 1.067 8 residues pruned to eliminate duplicates Z: 10 6.291 1.852 0.512 0.286 0.778 0.444 N 1.225 18 residues pruned to eliminate duplicates Z: 6 4.998 1.672 -0.003 0.806 0.800 0.800 C 1.282 Z: 19 9.255 1.740 0.301 0.516 0.833 0.500 CB 1.138 16 residues pruned to eliminate duplicates Z: 10 23.480 2.058 0.857 0.800 1.000 0.778 CA 1.575 10 residues pruned to eliminate duplicates Z: 16 2.985 1.644 0.021 0.140 0.867 0.333 CB 0.828 Z: 11 10.125 1.553 0.465 0.717 1.000 0.400 CA 1.157 6 residues pruned to eliminate duplicates Z: 6 5.961 1.961 0.393 0.457 0.800 0.400 C 1.275 Z: 11 14.438 1.844 0.818 0.846 0.900 0.700 CB 1.124 10 residues pruned to eliminate duplicates Z: 8 5.971 1.821 0.080 0.448 1.000 0.571 CB 1.210 Z: 7 14.215 2.153 0.540 0.658 1.000 0.667 CB 1.511 7 residues pruned to eliminate duplicates Z: 6 3.658 1.813 0.210 0.641 0.800 0.600 N 0.817 9 residues pruned to eliminate duplicates Z: 13 10.222 1.858 0.494 0.574 0.833 0.500 CB 1.188 7 residues pruned to eliminate duplicates Z: 7 6.383 1.776 0.122 0.567 0.833 0.333 CA 1.471 7 residues pruned to eliminate duplicates Z: 6 6.802 1.876 0.667 0.684 0.800 0.800 N 1.027 6 residues pruned to eliminate duplicates Z: 6 8.349 1.602 0.419 0.857 1.000 1.000 CB 1.210 Z: 6 6.681 1.833 0.232 0.673 1.000 0.600 CB 1.128 Z: 8 7.483 1.894 0.606 0.474 0.714 0.714 CB 1.337 Z: 13 8.401 1.613 0.421 0.819 0.917 0.667 CB 0.875 Z: 12 8.697 1.932 0.108 0.611 0.909 0.545 CB 1.213 12 residues pruned to eliminate duplicates Z: 8 7.568 1.774 0.256 0.604 0.857 0.571 CB 1.357 8 residues pruned to eliminate duplicates Z: 6 10.885 1.892 0.389 0.845 1.000 0.800 CB 1.378 6 residues pruned to eliminate duplicates Z: 10 16.470 1.932 0.774 0.792 0.778 0.667 CA 1.594 9 residues pruned to eliminate duplicates Z: 11 15.278 2.063 0.279 0.778 0.900 0.700 CB 1.592 11 residues pruned to eliminate duplicates Z: 13 20.351 2.023 1.169 0.891 0.750 0.417 CB 1.283 21 residues pruned to eliminate duplicates Z: 8 4.487 1.794 -0.024 0.719 0.714 0.286 N 1.112 Z: 6 3.343 1.458 -0.010 0.371 1.000 0.800 N 1.188 Z: 16 14.661 1.914 0.221 0.767 0.933 0.667 CB 1.370 17 residues pruned to eliminate duplicates Z: 12 18.699 1.813 0.808 0.843 0.909 0.909 CB 1.409 12 residues pruned to eliminate duplicates Z: 6 5.578 1.563 1.045 0.646 0.800 0.600 CB 0.851 Z: 7 2.874 1.528 0.220 0.274 0.667 0.667 N 1.220 Z: 12 18.270 1.885 1.059 0.799 0.818 0.455 N 1.336 12 residues pruned to eliminate duplicates Z: 8 9.703 2.060 0.031 0.754 0.857 0.714 CB 1.607 8 residues pruned to eliminate duplicates Z: 7 2.762 1.403 0.160 0.319 0.833 0.333 CB 1.014 Z: 7 2.276 1.852 -0.179 0.396 0.833 0.333 CB 0.819 Z: 12 8.417 1.601 0.659 0.789 0.909 0.636 CB 0.815 12 residues pruned to eliminate duplicates Z: 11 15.033 2.063 0.298 0.769 0.800 0.700 CA 1.750 11 residues pruned to eliminate duplicates Z: 8 4.247 1.657 0.098 0.343 0.857 0.571 CB 1.221 7 residues pruned to eliminate duplicates Z: 7 6.109 1.850 0.696 0.738 0.833 0.667 CB 0.770 Z: 8 5.999 1.745 0.621 0.595 0.571 0.571 CA 1.282 Z: 7 3.263 1.860 0.220 0.346 0.833 0.667 CB 0.833 7 residues pruned to eliminate duplicates Z: 6 3.451 1.613 0.309 0.483 0.800 0.600 CB 0.929 7 residues pruned to eliminate duplicates Z: 7 4.551 1.670 0.763 0.451 0.667 0.667 CB 0.995 Z: 13 11.595 1.963 0.591 0.764 0.917 0.583 CB 0.925 15 residues pruned to eliminate duplicates Z: 9 7.120 1.899 0.771 0.473 0.625 0.125 CB 1.232 6 1.534 1.275 0.273 0.294 0.600 0.600 CB 0.888 ? Z: 7 4.998 2.015 -0.147 0.440 1.000 0.500 N 1.262 7 residues pruned to eliminate duplicates Z: 6 4.825 1.476 0.399 0.845 0.800 0.600 O 0.971 Z: 8 6.561 1.801 0.126 0.658 1.000 0.429 CB 1.056 8 residues pruned to eliminate duplicates Z: 6 6.001 1.583 0.523 0.482 0.800 0.600 C 1.417 5 residues pruned to eliminate duplicates Z: 14 13.049 1.952 0.602 0.606 0.769 0.615 CB 1.360 26 residues pruned to eliminate duplicates Z: 7 5.524 1.776 0.327 0.461 0.833 0.667 N 1.194 7 residues pruned to eliminate duplicates Z: 6 4.850 1.653 -0.007 0.623 1.000 0.600 N 1.177 Z: 7 3.133 1.613 0.203 0.358 0.833 0.500 CB 0.922 Z: 8 8.181 1.883 0.336 0.657 0.857 0.571 N 1.239 8 residues pruned to eliminate duplicates Z: 6 4.270 1.857 0.352 0.441 0.600 0.600 CB 1.347 6 1.357 1.711 0.290 0.125 0.400 0.400 CA 1.100 ? Z: 8 6.069 1.994 0.089 0.609 1.000 0.429 CB 0.952 8 residues pruned to eliminate duplicates Z: 9 6.030 1.765 0.560 0.399 0.750 0.625 CB 1.147 7 residues pruned to eliminate duplicates Z: 10 11.927 1.669 0.679 0.795 1.000 0.889 CB 1.095 10 residues pruned to eliminate duplicates Z: 9 8.791 1.596 0.634 0.870 1.000 0.625 CB 0.870 8 residues pruned to eliminate duplicates Z: 6 3.047 2.080 -0.392 0.455 1.000 0.800 CB 1.129 Z: 6 4.432 1.763 0.055 0.489 1.000 0.600 CB 1.077 Z: 7 5.198 1.748 0.240 0.485 0.833 0.667 CB 1.193 Z: 6 2.469 1.922 -0.108 0.452 0.600 0.600 N 1.128 6 residues pruned to eliminate duplicates Z: 7 4.690 1.676 0.586 0.333 0.833 0.333 CB 1.037 Z: 9 12.829 1.911 0.468 0.731 1.000 0.625 CB 1.314 12 residues pruned to eliminate duplicates Z: 7 8.590 1.630 0.905 0.821 1.000 0.667 CB 0.855 7 residues pruned to eliminate duplicates 8 1.590 1.248 0.419 0.279 0.571 0.429 N 0.762 ? Z: 6 4.759 1.553 0.408 0.472 0.800 0.800 CA 1.253 Z: 13 7.753 1.639 0.273 0.491 0.917 0.583 CA 1.180 13 residues pruned to eliminate duplicates Z: 8 5.820 1.786 0.497 0.394 0.857 0.429 N 1.075 8 residues pruned to eliminate duplicates Z: 10 11.444 1.952 0.521 0.824 1.000 0.778 CB 0.970 10 residues pruned to eliminate duplicates 7 1.502 1.594 -0.123 0.218 0.667 0.333 CB 0.916 ? Z: 7 7.168 2.163 -0.199 0.716 1.000 0.833 CB 1.388 7 residues pruned to eliminate duplicates Z: 6 2.253 1.482 0.512 0.276 0.800 0.600 CB 0.724 Using tripeptides from previous cycle as seeds Z: 7 6.233 1.837 0.331 0.557 0.667 0.667 CA 1.477 6 residues pruned to eliminate duplicates Z: 8 9.887 1.934 0.655 0.744 0.714 0.571 CB 1.314 8 residues pruned to eliminate duplicates Z: 8 8.486 2.017 0.486 0.536 0.714 0.286 N 1.445 8 residues pruned to eliminate duplicates Z: 11 8.926 1.808 0.543 0.478 0.800 0.600 CA 1.293 11 residues pruned to eliminate duplicates Z: 8 5.147 1.845 0.224 0.560 0.714 0.714 CB 1.138 8 residues pruned to eliminate duplicates Z: 12 8.872 1.873 0.437 0.502 0.818 0.091 CB 1.211 12 residues pruned to eliminate duplicates Z: 10 8.264 1.894 0.401 0.571 0.889 0.556 CB 1.090 10 residues pruned to eliminate duplicates Z: 15 18.214 1.971 0.443 0.743 1.000 0.786 CB 1.377 13 residues pruned to eliminate duplicates Z: 14 13.101 1.988 0.398 0.783 0.692 0.538 CB 1.472 14 residues pruned to eliminate duplicates Z: 14 12.789 2.040 0.484 0.606 0.846 0.846 CB 1.252 16 residues pruned to eliminate duplicates Z: 16 13.220 2.009 0.236 0.690 0.800 0.667 CB 1.444 16 residues pruned to eliminate duplicates Z: 13 10.115 1.807 0.670 0.550 0.750 0.667 CB 1.229 13 residues pruned to eliminate duplicates Z: 13 13.769 2.066 0.373 0.629 0.833 0.500 CB 1.489 13 residues pruned to eliminate duplicates Z: 9 14.564 2.012 0.595 0.821 0.875 0.625 N 1.388 9 residues pruned to eliminate duplicates Z: 6 3.921 1.622 -0.239 0.581 1.000 0.600 N 1.314 5 residues pruned to eliminate duplicates Z: 7 7.103 1.652 0.361 0.681 1.000 0.667 CB 1.092 7 residues pruned to eliminate duplicates Z: 7 6.815 1.951 0.201 0.522 1.000 0.333 CB 1.162 7 residues pruned to eliminate duplicates Z: 10 7.122 1.950 0.347 0.362 0.778 0.556 N 1.348 10 residues pruned to eliminate duplicates Z: 12 14.046 2.036 0.389 0.625 1.000 0.455 CB 1.332 13 residues pruned to eliminate duplicates Z: 15 14.607 1.960 0.439 0.735 0.929 0.571 CB 1.207 12 residues pruned to eliminate duplicates Z: 15 12.987 1.992 0.305 0.754 0.929 0.500 CB 1.147 15 residues pruned to eliminate duplicates Z: 9 5.094 1.955 0.030 0.349 0.750 0.250 CB 1.405 9 residues pruned to eliminate duplicates Z: 10 10.943 2.218 0.357 0.613 0.778 0.333 CB 1.400 10 residues pruned to eliminate duplicates Z: 11 9.965 2.126 0.280 0.484 0.800 0.200 CB 1.472 11 residues pruned to eliminate duplicates Z: 12 5.684 1.764 0.252 0.673 0.818 0.636 CB 0.809 12 residues pruned to eliminate duplicates Z: 13 8.092 1.956 0.176 0.516 0.750 0.417 CB 1.333 13 residues pruned to eliminate duplicates Z: 8 9.152 1.932 0.357 0.814 0.857 0.571 CB 1.171 9 residues pruned to eliminate duplicates Z: 12 9.814 1.784 0.685 0.559 0.727 0.364 CB 1.278 11 residues pruned to eliminate duplicates Z: 10 12.781 1.668 0.791 0.784 0.778 0.667 CA 1.428 6 residues pruned to eliminate duplicates Z: 12 10.723 1.809 0.185 0.837 0.909 0.727 CB 1.241 19 residues pruned to eliminate duplicates Z: 6 6.288 1.678 0.402 0.859 0.800 0.800 N 1.100 6 residues pruned to eliminate duplicates Z: 7 4.294 1.963 0.213 0.313 0.667 0.333 N 1.357 7 residues pruned to eliminate duplicates Z: 9 5.307 1.850 0.143 0.609 0.875 0.625 N 0.914 9 residues pruned to eliminate duplicates Z: 12 5.184 1.899 0.197 0.481 0.727 0.455 CB 0.964 12 residues pruned to eliminate duplicates Z: 7 5.408 1.811 0.131 0.705 1.000 0.833 CB 0.895 Z: 12 7.687 1.678 -0.056 0.775 0.909 0.636 CB 1.261 19 residues pruned to eliminate duplicates Z: 8 2.692 1.541 0.251 0.524 0.714 0.429 CB 0.722 8 residues pruned to eliminate duplicates Z: 8 7.351 1.783 0.504 0.715 0.857 0.429 CB 0.995 8 residues pruned to eliminate duplicates Z: 13 5.279 1.743 0.257 0.439 0.833 0.417 CB 0.889 13 residues pruned to eliminate duplicates Z: 7 3.753 1.574 0.048 0.523 0.833 0.167 N 1.090 Z: 6 5.645 1.725 0.375 0.516 0.800 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 6.331 1.716 0.379 0.441 0.833 0.333 CB 1.393 7 residues pruned to eliminate duplicates Z: 10 7.212 1.786 0.159 0.380 0.889 0.556 N 1.486 10 residues pruned to eliminate duplicates Z: 9 4.301 1.692 0.269 0.405 0.750 0.625 CB 1.044 9 residues pruned to eliminate duplicates Z: 11 5.886 1.688 0.407 0.327 0.700 0.500 N 1.353 11 residues pruned to eliminate duplicates Z: 11 6.328 1.632 0.601 0.375 0.800 0.500 CB 1.094 10 residues pruned to eliminate duplicates Z: 11 18.515 2.017 0.589 0.810 0.900 0.700 CB 1.549 11 residues pruned to eliminate duplicates Z: 7 3.539 1.785 1.123 0.261 0.500 0.333 CB 1.002 Z: 11 13.202 2.214 0.443 0.661 0.800 0.600 CB 1.407 18 residues pruned to eliminate duplicates Z: 10 17.422 2.385 0.601 0.652 0.778 0.778 CB 1.697 10 residues pruned to eliminate duplicates Z: 13 19.666 2.279 0.622 0.699 0.750 0.500 CB 1.708 11 residues pruned to eliminate duplicates Z: 12 28.304 2.124 0.770 0.853 1.000 0.727 CB 1.678 14 residues pruned to eliminate duplicates Z: 13 22.526 2.035 0.810 0.772 0.917 0.750 CB 1.514 13 residues pruned to eliminate duplicates Z: 10 14.732 2.149 0.201 0.907 1.000 1.000 CB 1.353 7 residues pruned to eliminate duplicates Z: 10 13.359 2.192 0.785 0.749 0.889 0.778 CB 1.025 10 residues pruned to eliminate duplicates Z: 16 20.200 2.058 0.796 0.783 1.000 0.400 CB 1.100 16 residues pruned to eliminate duplicates Z: 10 8.444 2.141 0.760 0.799 0.778 0.556 CB 0.740 10 residues pruned to eliminate duplicates Z: 7 9.329 2.215 0.806 0.691 0.833 0.667 CB 0.959 8 residues pruned to eliminate duplicates Z: 11 9.483 2.118 0.564 0.779 0.900 0.500 CB 0.787 9 residues pruned to eliminate duplicates Z: 11 10.945 2.137 0.507 0.767 0.800 0.600 CB 1.060 11 residues pruned to eliminate duplicates Z: 9 3.686 1.597 0.066 0.448 0.875 0.250 CB 0.923 9 residues pruned to eliminate duplicates Z: 11 5.619 1.887 0.255 0.353 0.900 0.400 CB 0.977 9 residues pruned to eliminate duplicates Z: 12 7.331 2.010 0.588 0.689 0.909 0.364 CB 0.641 12 residues pruned to eliminate duplicates Z: 8 7.266 1.973 0.083 0.529 0.857 0.571 N 1.458 7 residues pruned to eliminate duplicates Z: 7 5.496 1.611 0.684 0.463 0.833 0.333 O 1.031 Z: 7 12.853 2.022 0.564 0.813 1.000 0.500 CB 1.264 Z: 7 7.575 2.044 0.487 0.590 0.833 0.333 CB 1.120 7 residues pruned to eliminate duplicates Z: 8 9.420 1.982 0.404 0.616 0.857 0.000 CB 1.337 14 residues pruned to eliminate duplicates Z: 7 8.252 2.053 0.285 0.766 0.833 0.333 CB 1.209 7 residues pruned to eliminate duplicates Z: 6 11.751 2.064 0.449 0.714 1.000 0.400 CB 1.447 6 residues pruned to eliminate duplicates Z: 7 7.452 1.888 0.228 0.726 0.833 0.500 N 1.284 6 residues pruned to eliminate duplicates Z: 7 6.645 1.790 0.569 0.359 1.000 0.500 N 1.124 Z: 6 8.646 2.104 0.503 0.325 1.000 0.400 CA 1.482 6 residues pruned to eliminate duplicates Z: 15 8.145 2.156 0.340 0.188 0.786 0.500 CB 1.394 22 residues pruned to eliminate duplicates Z: 14 12.493 2.350 0.252 0.358 0.846 0.615 CB 1.621 14 residues pruned to eliminate duplicates Z: 13 13.396 2.323 0.352 0.399 0.833 0.667 CB 1.645 13 residues pruned to eliminate duplicates Z: 12 16.860 1.894 0.628 0.737 0.909 0.727 CB 1.467 12 residues pruned to eliminate duplicates Z: 13 13.153 1.980 0.478 0.643 0.750 0.667 N 1.514 13 residues pruned to eliminate duplicates Z: 11 15.061 2.133 0.756 0.716 0.700 0.600 N 1.495 11 residues pruned to eliminate duplicates Z: 10 14.425 2.101 0.658 0.557 0.778 0.667 CA 1.679 10 residues pruned to eliminate duplicates Z: 10 14.328 2.157 0.590 0.675 0.778 0.667 CB 1.523 10 residues pruned to eliminate duplicates Z: 8 14.270 2.293 0.655 0.722 0.714 0.714 N 1.629 8 residues pruned to eliminate duplicates Z: 12 12.905 2.083 0.493 0.655 0.727 0.455 N 1.490 12 residues pruned to eliminate duplicates Z: 10 18.694 2.019 0.695 0.716 0.889 0.778 CB 1.685 10 residues pruned to eliminate duplicates Z: 7 6.040 1.857 0.205 0.515 1.000 0.500 N 1.085 8 residues pruned to eliminate duplicates Z: 14 21.128 1.913 0.526 0.871 1.000 0.923 CB 1.464 14 residues pruned to eliminate duplicates Z: 13 19.629 1.971 0.687 0.819 0.917 0.500 CB 1.410 13 residues pruned to eliminate duplicates Z: 15 16.786 1.928 0.529 0.639 0.929 0.500 CB 1.439 15 residues pruned to eliminate duplicates Z: 13 26.344 2.027 0.694 0.804 1.000 0.583 CA 1.698 13 residues pruned to eliminate duplicates Z: 13 16.418 1.886 0.527 0.694 0.917 0.583 CB 1.503 13 residues pruned to eliminate duplicates Z: 13 25.159 2.064 0.719 0.746 1.000 0.667 CB 1.642 13 residues pruned to eliminate duplicates Z: 13 22.881 1.999 0.575 0.873 0.917 0.917 CB 1.667 13 residues pruned to eliminate duplicates Z: 15 18.461 1.924 0.590 0.774 0.929 0.571 CB 1.363 15 residues pruned to eliminate duplicates Z: 15 22.656 1.788 0.718 0.837 1.000 0.643 CB 1.475 14 residues pruned to eliminate duplicates Z: 14 21.904 1.891 0.708 0.851 1.000 0.615 CB 1.392 14 residues pruned to eliminate duplicates Z: 9 3.692 1.770 0.753 0.130 0.500 0.375 CB 1.337 9 residues pruned to eliminate duplicates Z: 10 5.109 1.862 0.513 0.304 0.667 0.111 CB 1.128 10 residues pruned to eliminate duplicates Z: 12 5.553 1.861 0.284 0.400 0.727 0.364 CB 1.070 12 residues pruned to eliminate duplicates Z: 10 9.217 1.898 0.381 0.495 0.889 0.667 CB 1.324 9 residues pruned to eliminate duplicates Z: 9 7.512 1.626 0.719 0.623 0.750 0.375 CB 1.128 9 residues pruned to eliminate duplicates Z: 12 9.485 1.939 0.312 0.381 0.909 0.636 CA 1.404 12 residues pruned to eliminate duplicates Z: 6 4.841 1.981 0.085 0.336 0.800 0.800 CA 1.504 6 residues pruned to eliminate duplicates Z: 7 8.390 2.069 0.153 0.677 0.833 0.333 CB 1.464 7 residues pruned to eliminate duplicates Z: 6 10.661 2.291 0.691 0.749 0.800 0.600 CB 1.231 6 residues pruned to eliminate duplicates Z: 6 7.104 2.169 0.153 0.796 0.800 0.400 CB 1.225 6 residues pruned to eliminate duplicates Z: 6 7.935 2.053 0.152 0.734 1.000 0.400 CB 1.215 6 residues pruned to eliminate duplicates Z: 9 5.841 1.970 0.066 0.478 0.875 0.625 CB 1.148 9 residues pruned to eliminate duplicates Z: 8 9.363 2.105 0.270 0.738 1.000 0.429 CB 1.070 8 residues pruned to eliminate duplicates Z: 9 7.251 1.889 0.325 0.759 0.875 0.625 CB 0.930 9 residues pruned to eliminate duplicates Z: 12 4.261 1.555 0.240 0.279 0.727 0.364 N 1.176 10 residues pruned to eliminate duplicates Z: 8 6.511 1.738 0.352 0.811 1.000 0.714 CB 0.799 10 residues pruned to eliminate duplicates Z: 6 2.643 1.462 0.009 0.557 0.800 0.800 O 0.947 4 residues pruned to eliminate duplicates Z: 12 13.235 1.879 0.688 0.702 0.818 0.364 CA 1.279 12 residues pruned to eliminate duplicates Z: 8 5.432 1.656 0.190 0.484 0.857 0.714 CA 1.236 8 residues pruned to eliminate duplicates Z: 8 14.972 1.981 1.018 0.735 0.857 0.429 CB 1.337 8 residues pruned to eliminate duplicates Z: 9 8.021 1.860 0.365 0.655 0.875 0.625 N 1.105 9 residues pruned to eliminate duplicates Z: 7 6.323 2.042 0.323 0.478 0.667 0.500 CA 1.466 7 residues pruned to eliminate duplicates Z: 14 9.901 1.851 0.642 0.448 0.769 0.385 CB 1.239 14 residues pruned to eliminate duplicates Z: 13 9.200 1.884 0.587 0.520 0.833 0.333 CB 1.045 13 residues pruned to eliminate duplicates Z: 14 10.691 1.938 0.569 0.425 0.615 0.154 N 1.713 14 residues pruned to eliminate duplicates Z: 11 15.782 1.912 0.962 0.568 0.800 0.400 CB 1.556 11 residues pruned to eliminate duplicates Z: 11 14.414 1.945 1.123 0.674 0.800 0.200 CB 1.176 11 residues pruned to eliminate duplicates Z: 10 11.921 1.934 0.829 0.701 0.889 0.667 CB 1.052 10 residues pruned to eliminate duplicates Z: 12 8.580 1.849 0.566 0.606 0.909 0.545 CB 0.888 12 residues pruned to eliminate duplicates Z: 12 8.804 2.031 0.540 0.563 0.818 0.545 CB 0.975 12 residues pruned to eliminate duplicates Z: 16 17.232 1.979 0.781 0.655 0.867 0.467 CB 1.260 16 residues pruned to eliminate duplicates Z: 9 6.910 1.839 0.391 0.667 0.750 0.250 N 1.092 9 residues pruned to eliminate duplicates Z: 7 7.567 1.932 0.251 0.732 1.000 0.833 CB 1.038 7 residues pruned to eliminate duplicates Z: 14 9.366 1.851 0.588 0.609 0.846 0.615 CB 0.942 14 residues pruned to eliminate duplicates Z: 10 10.635 2.041 0.447 0.550 0.889 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 17 4.875 1.865 0.102 0.299 0.688 0.438 CB 1.080 17 residues pruned to eliminate duplicates Z: 6 4.598 1.937 0.422 0.203 0.800 0.200 CB 1.326 6 residues pruned to eliminate duplicates Z: 12 8.345 2.093 0.022 0.393 0.909 0.455 CB 1.449 12 residues pruned to eliminate duplicates Z: 16 10.374 1.896 0.347 0.686 0.733 0.400 N 1.206 24 residues pruned to eliminate duplicates Z: 6 5.780 1.827 0.522 0.454 0.800 0.200 CB 1.218 6 residues pruned to eliminate duplicates Z: 24 9.101 1.852 0.322 0.383 0.826 0.435 CB 1.063 15 residues pruned to eliminate duplicates Z: 10 12.869 1.642 0.903 0.680 0.889 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 22 12.003 2.111 0.326 0.484 0.714 0.476 CB 1.331 22 residues pruned to eliminate duplicates Z: 10 4.735 1.969 0.262 0.325 0.667 0.222 N 1.155 10 residues pruned to eliminate duplicates Z: 12 8.612 1.810 0.433 0.611 0.727 0.545 CB 1.239 12 residues pruned to eliminate duplicates Z: 9 7.645 1.871 0.567 0.649 0.750 0.625 CB 1.070 9 residues pruned to eliminate duplicates Z: 10 10.655 1.970 0.646 0.671 0.778 0.667 CB 1.202 9 residues pruned to eliminate duplicates Z: 7 18.565 1.941 0.818 0.833 1.000 1.000 N 1.612 7 residues pruned to eliminate duplicates Z: 11 8.933 2.093 0.148 0.531 0.900 0.600 CB 1.267 11 residues pruned to eliminate duplicates Z: 7 7.107 2.040 0.670 0.480 0.667 0.333 CB 1.304 212 residues left after pruning, divided into chains as follows: A: 11 B: 15 C: 7 D: 16 E: 16 F: 12 G: 18 H: 10 I: 6 J: 14 K: 15 L: 12 M: 10 N: 8 O: 20 P: 22 CC for partial structure against native data = 15.20 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.817, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.884, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.878, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.872, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.866, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.860, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.854, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.848, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.844, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2096 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 439 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.469 2.126 0.627 0.841 0.857 0.571 CB 1.375 B: 7 10.934 1.965 0.164 0.858 1.000 0.500 N 1.438 C: 20 22.305 1.932 0.897 0.801 0.842 0.421 CB 1.275 D: 6 13.261 2.044 0.449 0.830 1.000 1.000 N 1.506 E: 12 18.539 1.983 0.614 0.849 1.000 0.636 CB 1.295 F: 13 11.163 2.143 0.399 0.303 0.917 0.750 CA 1.461 G: 12 17.903 2.096 0.456 0.849 1.000 0.818 CB 1.311 7 residues pruned to eliminate duplicates H: 15 14.313 1.869 0.152 0.828 0.929 0.714 CB 1.441 I: 11 13.512 2.026 0.411 0.886 0.900 0.800 CB 1.198 11 residues pruned to eliminate duplicates 6 1.744 1.740 0.296 0.291 0.400 0.400 CB 1.093 ? J: 7 10.262 2.046 0.266 0.664 0.833 0.667 CB 1.668 7 residues pruned to eliminate duplicates K: 11 16.024 2.049 0.498 0.856 0.900 0.700 CB 1.353 11 residues pruned to eliminate duplicates L: 13 16.782 1.917 0.566 0.810 1.000 0.667 CB 1.232 13 residues pruned to eliminate duplicates M: 12 16.546 2.020 0.455 0.838 1.000 0.636 CB 1.268 12 residues pruned to eliminate duplicates N: 14 21.923 1.943 0.670 0.817 0.923 0.462 CB 1.542 O: 18 21.828 1.801 0.897 0.824 0.941 0.471 CB 1.243 21 residues pruned to eliminate duplicates P: 10 9.611 1.919 0.683 0.804 0.778 0.778 CB 0.978 11 residues pruned to eliminate duplicates Q: 12 8.310 1.953 0.306 0.324 0.727 0.545 CB 1.640 11 residues pruned to eliminate duplicates R: 11 20.162 2.055 0.537 0.929 1.000 1.000 CB 1.413 11 residues pruned to eliminate duplicates S: 12 11.979 2.146 0.640 0.746 0.818 0.727 CB 1.007 12 residues pruned to eliminate duplicates T: 10 14.442 1.774 1.128 0.824 0.889 0.778 CB 1.083 U: 10 20.591 2.390 0.352 0.819 1.000 0.778 CB 1.610 7 residues pruned to eliminate duplicates V: 13 14.759 1.781 0.519 0.780 1.000 0.750 N 1.230 W: 14 9.109 1.738 0.474 0.311 0.846 0.231 CB 1.437 X: 11 30.687 2.307 0.656 0.848 1.000 0.800 CB 1.885 11 residues pruned to eliminate duplicates Y: 8 10.062 1.893 0.343 0.640 1.000 0.857 CB 1.312 Z: 6 4.022 2.238 0.740 0.550 0.600 0.400 CB 0.733 Z: 12 16.049 1.999 0.476 0.832 0.909 0.727 CB 1.354 12 residues pruned to eliminate duplicates Z: 14 23.916 1.868 0.640 0.858 1.000 0.615 CA 1.595 14 residues pruned to eliminate duplicates Z: 8 10.516 2.009 0.234 0.794 0.714 0.286 CB 1.735 8 residues pruned to eliminate duplicates Z: 11 9.869 1.764 0.633 0.662 0.700 0.300 CB 1.331 7 residues pruned to eliminate duplicates Z: 6 8.138 2.023 0.016 0.713 1.000 0.800 CB 1.460 6 residues pruned to eliminate duplicates Z: 14 4.930 2.024 0.265 0.315 0.692 0.308 CB 0.947 Z: 7 4.564 1.907 1.027 0.809 1.000 0.500 CB 0.368 Z: 6 8.693 2.123 0.639 0.722 1.000 0.600 CB 0.914 6 residues pruned to eliminate duplicates Z: 14 19.172 1.892 0.473 0.858 0.923 0.692 CA 1.522 14 residues pruned to eliminate duplicates Z: 6 5.229 1.671 -0.046 0.656 1.000 0.400 CB 1.268 Z: 12 8.584 1.669 0.607 0.677 0.727 0.273 CB 1.127 12 residues pruned to eliminate duplicates Z: 9 16.843 1.898 0.659 0.832 1.000 0.750 CB 1.420 9 residues pruned to eliminate duplicates Z: 8 4.207 1.857 0.469 0.185 0.571 0.429 CB 1.488 Z: 8 12.612 1.863 0.496 0.821 1.000 0.571 N 1.294 8 residues pruned to eliminate duplicates Z: 8 4.238 1.734 0.056 0.512 0.857 0.571 CB 1.009 Z: 8 5.584 1.597 0.257 0.543 0.714 0.571 CA 1.411 Z: 10 10.055 2.100 -0.070 0.866 1.000 0.778 CB 1.257 10 residues pruned to eliminate duplicates Z: 11 9.200 2.277 0.137 0.686 0.900 0.600 CB 1.052 11 residues pruned to eliminate duplicates Z: 15 17.550 2.140 0.477 0.796 0.929 0.714 CB 1.233 15 residues pruned to eliminate duplicates Z: 15 5.172 1.703 0.250 0.297 0.714 0.429 CB 1.140 8 residues pruned to eliminate duplicates Z: 7 12.960 1.985 0.395 0.797 1.000 0.667 CB 1.473 7 residues pruned to eliminate duplicates Z: 15 14.515 1.845 0.822 0.765 0.857 0.500 CB 1.064 15 residues pruned to eliminate duplicates Z: 13 5.678 1.713 -0.002 0.366 0.833 0.333 CB 1.329 13 residues pruned to eliminate duplicates Z: 12 25.541 2.007 0.720 0.857 1.000 0.545 CB 1.643 12 residues pruned to eliminate duplicates Z: 10 8.563 1.963 0.101 0.500 0.889 0.556 CB 1.486 13 residues pruned to eliminate duplicates Z: 6 7.682 1.537 0.455 0.729 1.000 0.800 CB 1.251 8 residues pruned to eliminate duplicates Z: 6 8.935 2.055 0.280 0.708 1.000 0.400 CB 1.258 6 residues pruned to eliminate duplicates Z: 10 11.238 1.747 0.619 0.657 0.778 0.444 CB 1.473 Z: 6 7.106 1.765 0.678 0.299 1.000 0.600 N 1.342 Z: 9 5.588 1.746 0.017 0.500 0.875 0.750 N 1.271 9 residues pruned to eliminate duplicates Z: 15 19.957 1.774 0.816 0.780 1.000 0.571 CB 1.293 12 residues pruned to eliminate duplicates Z: 7 6.411 1.807 0.612 0.809 1.000 0.667 CB 0.687 Z: 12 18.908 1.953 0.574 0.891 1.000 0.818 CB 1.333 14 residues pruned to eliminate duplicates Z: 6 6.465 1.426 0.770 0.831 1.000 0.800 O 0.860 Z: 7 6.619 1.903 0.234 0.488 0.833 0.500 N 1.397 7 residues pruned to eliminate duplicates Z: 8 7.937 1.750 0.575 0.775 0.714 0.571 CB 1.195 8 residues pruned to eliminate duplicates 6 0.525 1.693 0.927 0.799 0.800 0.800 CB 0.069 ? Z: 9 7.841 1.688 0.939 0.799 0.875 0.625 CB 0.745 5 residues pruned to eliminate duplicates Z: 13 19.215 1.992 0.339 0.872 1.000 0.667 CA 1.515 13 residues pruned to eliminate duplicates Z: 11 10.121 2.165 0.127 0.521 0.900 0.600 CB 1.428 10 residues pruned to eliminate duplicates Z: 9 3.334 1.862 1.116 0.721 0.375 0.375 CB 0.653 Z: 9 5.984 1.510 0.038 0.665 1.000 0.500 CB 1.159 Z: 6 4.214 1.541 0.530 0.508 1.000 0.800 C 0.792 Z: 6 7.005 1.756 0.445 0.656 1.000 0.600 CB 1.068 Z: 7 5.710 2.343 0.483 0.294 0.500 0.500 CB 1.691 8 residues pruned to eliminate duplicates 6 1.043 1.699 0.526 0.603 0.800 0.600 CB 0.204 ? Z: 7 2.729 1.570 0.074 0.294 1.000 0.500 CB 0.832 Z: 6 4.436 2.060 0.436 0.532 0.600 0.400 CB 1.083 6 residues pruned to eliminate duplicates Z: 7 6.439 1.868 0.201 0.303 1.000 0.667 CB 1.458 6 residues pruned to eliminate duplicates Z: 12 5.820 1.796 0.473 0.634 0.818 0.636 CB 0.715 12 residues pruned to eliminate duplicates 6 1.920 1.441 -0.038 0.392 0.600 0.400 CB 1.158 ? Z: 8 10.318 1.918 0.457 0.530 0.857 0.429 CA 1.581 9 residues pruned to eliminate duplicates Z: 7 6.719 1.856 0.278 0.494 0.833 0.500 CB 1.396 6 residues pruned to eliminate duplicates Z: 12 7.725 1.842 0.715 0.732 0.545 0.545 CB 1.097 12 residues pruned to eliminate duplicates Z: 6 4.017 1.302 0.472 0.688 0.800 0.800 N 0.986 5 residues pruned to eliminate duplicates Z: 11 5.769 1.462 0.476 0.349 0.900 0.400 O 1.107 6 1.475 1.985 0.858 0.846 0.800 0.600 CB 0.166 ? Z: 13 7.043 1.699 0.358 0.442 0.667 0.250 CB 1.404 13 residues pruned to eliminate duplicates Z: 6 4.738 1.625 0.122 0.762 1.000 0.600 CB 0.921 5 residues pruned to eliminate duplicates Z: 8 6.883 1.952 0.060 0.482 0.857 0.714 CB 1.494 8 residues pruned to eliminate duplicates Z: 7 7.349 1.916 0.695 0.866 1.000 0.833 CB 0.676 7 residues pruned to eliminate duplicates Z: 6 6.128 2.044 0.330 0.687 0.800 0.800 N 1.062 Z: 6 3.469 1.807 -0.432 0.561 1.000 0.800 CB 1.424 Z: 6 5.877 2.133 -0.008 0.469 1.000 0.600 CA 1.282 7 residues pruned to eliminate duplicates Z: 6 7.325 1.956 0.837 0.369 0.800 0.600 CB 1.312 Z: 6 2.033 1.564 -0.091 0.295 0.800 0.600 O 1.005 2 residues pruned to eliminate duplicates Z: 8 2.833 1.608 0.258 0.355 0.857 0.429 CB 0.722 Z: 12 13.896 2.238 0.228 0.836 0.909 0.727 CB 1.256 12 residues pruned to eliminate duplicates Z: 7 2.521 1.787 -0.075 0.243 0.667 0.333 CB 1.257 9 1.246 1.847 0.743 0.827 0.875 0.375 CB 0.118 ? Z: 7 4.027 1.689 0.207 0.342 0.833 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 6.349 1.748 0.732 0.884 1.000 0.800 CB 0.678 Z: 8 7.789 1.836 0.833 0.568 0.714 0.429 CB 1.146 8 residues pruned to eliminate duplicates Z: 9 4.574 1.598 0.147 0.491 0.750 0.500 CB 1.187 9 residues pruned to eliminate duplicates Z: 9 3.337 1.264 0.313 0.608 0.750 0.375 CB 0.856 6 1.751 1.684 -0.292 0.354 0.800 0.600 CB 0.962 ? Z: 22 9.966 1.893 0.405 0.442 0.714 0.238 CB 1.215 12 residues pruned to eliminate duplicates Z: 8 6.981 1.606 0.716 0.807 0.714 0.286 CB 1.026 8 residues pruned to eliminate duplicates Z: 12 6.611 2.228 -0.071 0.234 0.818 0.545 CA 1.603 12 residues pruned to eliminate duplicates Z: 15 7.370 1.682 0.453 0.286 0.857 0.286 CB 1.196 21 residues pruned to eliminate duplicates Z: 6 3.657 1.817 0.192 0.383 0.800 0.800 CB 1.068 Z: 6 7.324 1.824 0.976 0.863 1.000 0.600 CB 0.667 Z: 8 4.422 1.714 0.450 0.251 0.714 0.286 CB 1.253 8 residues pruned to eliminate duplicates Z: 7 15.726 1.903 1.095 0.850 0.833 0.667 CB 1.431 7 residues pruned to eliminate duplicates Z: 10 3.519 1.560 0.099 0.257 0.889 0.333 C 1.017 Z: 7 8.651 1.783 0.292 0.662 1.000 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 6 2.394 1.450 0.532 0.450 0.800 0.400 CB 0.634 Z: 9 5.781 1.471 0.253 0.438 1.000 0.750 N 1.181 Z: 7 8.034 1.938 0.191 0.835 0.833 0.500 N 1.276 7 residues pruned to eliminate duplicates Z: 8 11.513 1.781 0.905 0.814 1.000 0.429 CB 0.976 9 residues pruned to eliminate duplicates Z: 12 9.512 1.771 0.612 0.715 0.909 0.545 CB 0.910 12 residues pruned to eliminate duplicates Z: 9 17.737 2.049 0.890 0.727 0.875 0.500 CB 1.508 9 residues pruned to eliminate duplicates Z: 6 4.644 1.926 0.197 0.374 1.000 0.800 N 1.030 Z: 10 10.766 1.963 0.627 0.712 0.778 0.444 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 3.508 1.482 0.245 0.449 0.833 0.500 N 0.981 Z: 9 4.374 1.585 0.013 0.443 0.875 0.625 C 1.167 Z: 7 4.097 1.643 0.805 0.264 0.667 0.167 CB 1.107 Z: 6 13.157 2.144 0.750 0.710 1.000 0.600 CB 1.296 6 residues pruned to eliminate duplicates Z: 13 5.411 1.743 0.326 0.172 0.833 0.583 CB 1.206 Z: 16 14.538 1.965 0.232 0.710 0.867 0.533 CB 1.479 21 residues pruned to eliminate duplicates Z: 10 6.220 1.824 0.223 0.376 0.778 0.667 N 1.364 Z: 9 6.098 1.748 0.406 0.538 0.875 0.750 CB 0.966 8 residues pruned to eliminate duplicates Z: 9 6.029 1.652 0.075 0.602 0.875 0.750 CB 1.244 13 residues pruned to eliminate duplicates Z: 8 2.824 1.619 -0.098 0.492 0.714 0.571 CB 1.032 Z: 7 4.919 1.562 0.162 0.659 1.000 1.000 CB 0.955 Z: 8 6.017 2.117 -0.288 0.646 1.000 0.571 CB 1.317 6 residues pruned to eliminate duplicates 8 1.871 1.487 -0.061 0.214 0.714 0.286 CB 0.993 ? Z: 9 12.633 1.985 0.711 0.844 0.750 0.500 N 1.305 9 residues pruned to eliminate duplicates Z: 10 6.817 1.686 0.533 0.469 0.778 0.778 CB 1.166 Z: 7 9.960 2.111 0.596 0.639 0.833 0.500 N 1.271 7 residues pruned to eliminate duplicates Z: 6 4.630 1.700 0.512 0.433 0.800 0.200 O 1.079 Z: 8 2.381 1.596 -0.063 0.442 0.571 0.286 CB 1.118 Z: 6 2.306 1.581 -0.335 0.441 1.000 0.400 CB 1.043 Z: 7 3.047 1.478 0.511 0.318 0.667 0.333 C 1.021 Z: 7 6.543 1.594 0.074 0.783 1.000 0.833 O 1.216 7 residues pruned to eliminate duplicates Z: 6 2.402 1.462 0.215 0.290 0.800 0.800 N 0.957 Z: 8 2.653 1.610 0.388 0.181 0.571 0.286 O 1.154 Z: 23 11.032 1.997 0.331 0.322 0.727 0.455 CB 1.479 15 residues pruned to eliminate duplicates Z: 6 4.466 1.307 0.987 0.739 0.800 0.600 CB 0.776 Z: 14 13.332 1.815 0.610 0.743 0.769 0.615 N 1.324 14 residues pruned to eliminate duplicates Z: 11 8.552 1.898 0.013 0.522 0.900 0.700 N 1.530 12 residues pruned to eliminate duplicates Z: 7 3.135 1.467 0.891 0.252 0.500 0.333 N 1.226 Z: 10 12.041 1.887 0.471 0.792 0.889 0.778 CB 1.258 10 residues pruned to eliminate duplicates Z: 11 3.440 1.314 0.573 0.327 0.700 0.300 O 0.909 Z: 7 4.566 1.773 0.679 0.401 0.500 0.500 CB 1.390 Z: 6 2.928 1.553 -0.066 0.563 0.800 0.800 O 1.061 Z: 7 3.351 1.857 0.245 0.782 0.833 0.833 CB 0.554 Z: 6 2.550 1.241 0.731 0.301 0.800 0.600 CB 0.829 Using tripeptides from previous cycle as seeds Z: 9 6.777 1.728 0.288 0.424 1.000 0.250 N 1.164 9 residues pruned to eliminate duplicates Z: 11 17.599 2.030 0.503 0.708 0.900 0.700 CA 1.678 11 residues pruned to eliminate duplicates Z: 30 16.103 1.976 0.446 0.485 0.862 0.655 CB 1.232 25 residues pruned to eliminate duplicates Z: 11 14.529 2.062 0.415 0.817 0.900 0.800 CB 1.328 11 residues pruned to eliminate duplicates Z: 10 19.189 2.207 0.631 0.788 0.889 0.667 CB 1.551 10 residues pruned to eliminate duplicates Z: 9 20.748 2.227 0.598 0.737 1.000 0.750 N 1.667 9 residues pruned to eliminate duplicates Z: 12 15.006 2.036 0.548 0.763 0.909 0.545 CB 1.251 12 residues pruned to eliminate duplicates Z: 14 13.884 1.975 0.393 0.788 0.769 0.692 CB 1.412 14 residues pruned to eliminate duplicates Z: 16 14.463 1.785 0.555 0.676 0.867 0.667 CB 1.320 16 residues pruned to eliminate duplicates Z: 11 7.009 1.970 0.247 0.470 0.700 0.400 CB 1.330 11 residues pruned to eliminate duplicates Z: 11 6.779 2.065 0.452 0.376 0.700 0.400 CB 1.166 11 residues pruned to eliminate duplicates Z: 15 8.862 1.833 0.725 0.384 0.643 0.286 CB 1.318 15 residues pruned to eliminate duplicates Z: 6 7.028 1.948 0.198 0.647 0.800 0.600 CB 1.468 6 residues pruned to eliminate duplicates Z: 16 9.441 1.858 0.529 0.415 0.800 0.333 CB 1.172 16 residues pruned to eliminate duplicates Z: 9 9.368 1.863 0.103 0.618 1.000 0.500 N 1.441 10 residues pruned to eliminate duplicates Z: 12 9.312 1.955 0.129 0.748 0.818 0.727 CB 1.247 12 residues pruned to eliminate duplicates Z: 12 12.762 1.906 0.908 0.587 0.818 0.636 CB 1.189 12 residues pruned to eliminate duplicates Z: 9 12.409 1.882 0.579 0.784 0.875 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 10 13.183 1.985 0.667 0.765 0.889 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 15 15.761 1.982 0.807 0.838 0.786 0.714 CB 1.119 15 residues pruned to eliminate duplicates Z: 14 12.697 1.957 0.778 0.812 0.846 0.692 CB 0.912 14 residues pruned to eliminate duplicates Z: 13 15.829 1.972 0.591 0.758 0.833 0.583 CB 1.389 13 residues pruned to eliminate duplicates Z: 8 6.287 1.667 0.253 0.491 0.857 0.571 CB 1.340 Z: 17 12.474 1.876 0.502 0.732 0.750 0.500 CB 1.198 17 residues pruned to eliminate duplicates Z: 10 5.009 1.862 0.115 0.436 0.667 0.333 N 1.289 9 residues pruned to eliminate duplicates Z: 15 10.863 1.956 0.300 0.701 0.857 0.571 CB 1.109 15 residues pruned to eliminate duplicates Z: 13 11.082 1.967 0.320 0.597 0.917 0.667 CB 1.225 13 residues pruned to eliminate duplicates Z: 13 10.663 1.934 0.376 0.636 0.917 0.583 CB 1.111 13 residues pruned to eliminate duplicates Z: 15 10.076 1.805 0.571 0.535 0.786 0.643 CB 1.167 14 residues pruned to eliminate duplicates Z: 13 12.103 1.908 0.439 0.773 0.833 0.583 CB 1.199 13 residues pruned to eliminate duplicates Z: 7 9.248 2.032 0.537 0.690 0.833 0.500 CB 1.219 7 residues pruned to eliminate duplicates Z: 14 6.998 1.989 0.383 0.465 0.692 0.615 CB 1.056 14 residues pruned to eliminate duplicates Z: 7 4.579 2.002 0.161 0.598 0.667 0.667 CB 1.098 7 residues pruned to eliminate duplicates Z: 14 4.985 1.919 0.039 0.444 0.692 0.538 CB 1.061 14 residues pruned to eliminate duplicates Z: 13 5.087 1.829 0.379 0.477 0.583 0.250 CB 1.022 13 residues pruned to eliminate duplicates Z: 17 8.763 1.819 0.329 0.500 0.875 0.438 CB 1.036 17 residues pruned to eliminate duplicates Z: 14 10.875 2.043 0.377 0.585 0.769 0.385 CB 1.285 14 residues pruned to eliminate duplicates Z: 8 5.007 1.531 0.149 0.551 0.857 0.429 O 1.195 8 residues pruned to eliminate duplicates Z: 9 5.240 1.688 0.414 0.266 0.750 0.250 O 1.351 9 residues pruned to eliminate duplicates Z: 10 4.561 1.528 0.704 0.463 0.667 0.444 CB 0.910 10 residues pruned to eliminate duplicates Z: 9 4.491 1.737 0.425 0.330 0.750 0.500 CB 1.030 Z: 8 5.536 1.397 0.464 0.801 0.857 0.857 N 0.917 17 residues pruned to eliminate duplicates Z: 10 9.272 1.749 0.596 0.391 1.000 0.333 CB 1.243 10 residues pruned to eliminate duplicates Z: 11 8.808 1.914 0.441 0.705 0.900 0.500 CB 0.932 11 residues pruned to eliminate duplicates Z: 12 6.548 1.859 0.350 0.547 0.636 0.455 N 1.181 12 residues pruned to eliminate duplicates Z: 11 11.836 1.872 0.769 0.542 1.000 0.600 CB 1.085 11 residues pruned to eliminate duplicates Z: 15 10.241 1.891 0.542 0.552 0.714 0.357 CB 1.250 Z: 14 11.519 1.861 0.777 0.680 0.846 0.538 CB 0.968 29 residues pruned to eliminate duplicates Z: 11 16.203 1.903 0.934 0.530 1.000 0.600 CB 1.351 Z: 6 6.539 1.956 0.872 0.705 0.800 0.200 CB 0.828 Z: 6 2.459 1.652 -0.072 0.653 0.800 0.600 CB 0.778 Z: 8 3.965 1.728 0.421 0.318 0.714 0.286 CB 1.045 25 residues pruned to eliminate duplicates Z: 10 5.772 1.788 0.390 0.478 0.778 0.556 CB 1.017 8 residues pruned to eliminate duplicates Z: 12 20.355 2.196 0.322 0.881 1.000 0.818 CB 1.532 11 residues pruned to eliminate duplicates Z: 11 21.149 2.348 0.287 0.814 1.000 0.800 CB 1.685 11 residues pruned to eliminate duplicates Z: 14 26.278 2.274 0.633 0.716 1.000 0.385 CB 1.614 15 residues pruned to eliminate duplicates Z: 10 27.889 2.450 0.623 0.837 1.000 0.778 CB 1.749 10 residues pruned to eliminate duplicates Z: 12 18.836 2.264 0.370 0.761 0.909 0.545 CB 1.596 11 residues pruned to eliminate duplicates Z: 17 18.534 2.096 0.645 0.791 0.812 0.438 CB 1.281 17 residues pruned to eliminate duplicates Z: 12 17.798 2.027 0.503 0.825 0.909 0.727 CB 1.462 12 residues pruned to eliminate duplicates Z: 12 20.731 2.414 0.731 0.751 0.909 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 13 15.850 2.223 1.088 0.607 0.750 0.417 CB 1.187 12 residues pruned to eliminate duplicates Z: 10 9.019 2.306 0.242 0.723 0.889 0.556 CB 0.966 10 residues pruned to eliminate duplicates Z: 13 10.600 2.196 0.556 0.604 0.833 0.500 CB 0.973 13 residues pruned to eliminate duplicates Z: 10 9.888 2.380 0.500 0.724 0.667 0.444 CB 1.132 10 residues pruned to eliminate duplicates Z: 14 13.149 2.237 0.552 0.651 0.846 0.385 CB 1.079 15 residues pruned to eliminate duplicates Z: 10 13.536 2.152 0.702 0.620 0.889 0.333 CB 1.238 10 residues pruned to eliminate duplicates Z: 10 16.323 2.176 0.751 0.695 1.000 0.444 CB 1.195 10 residues pruned to eliminate duplicates Z: 8 6.529 1.634 0.380 0.383 0.857 0.571 O 1.446 8 residues pruned to eliminate duplicates Z: 9 8.352 1.927 0.138 0.528 0.875 0.750 N 1.497 9 residues pruned to eliminate duplicates Z: 11 5.316 1.735 0.042 0.418 0.800 0.700 CB 1.267 11 residues pruned to eliminate duplicates Z: 11 9.471 1.931 0.176 0.422 0.900 0.700 N 1.589 10 residues pruned to eliminate duplicates Z: 6 3.050 1.876 0.502 0.630 0.600 0.600 CB 0.714 Z: 6 2.210 2.115 -0.154 0.129 0.800 0.200 CA 1.098 6 residues pruned to eliminate duplicates Z: 13 12.592 2.235 0.268 0.395 0.917 0.667 CB 1.563 13 residues pruned to eliminate duplicates Z: 13 10.106 2.205 0.234 0.385 0.917 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 14 8.519 2.202 0.207 0.308 0.769 0.615 CB 1.431 14 residues pruned to eliminate duplicates Z: 14 9.661 2.155 0.095 0.365 0.923 0.615 CA 1.422 14 residues pruned to eliminate duplicates Z: 14 21.812 1.921 0.565 0.781 0.923 0.692 CA 1.702 13 residues pruned to eliminate duplicates Z: 13 25.493 1.927 0.702 0.840 1.000 0.917 N 1.675 13 residues pruned to eliminate duplicates Z: 10 11.597 1.830 0.719 0.735 0.778 0.333 CB 1.279 10 residues pruned to eliminate duplicates Z: 12 25.782 1.988 0.756 0.826 1.000 0.364 CA 1.679 12 residues pruned to eliminate duplicates Z: 8 15.711 2.197 0.290 0.699 1.000 0.714 CB 1.747 8 residues pruned to eliminate duplicates Z: 16 17.356 1.949 0.509 0.780 0.800 0.467 CB 1.489 16 residues pruned to eliminate duplicates Z: 16 22.744 1.942 0.675 0.763 0.933 0.400 CB 1.532 15 residues pruned to eliminate duplicates Z: 8 8.774 1.887 0.719 0.631 0.857 0.429 CA 1.054 8 residues pruned to eliminate duplicates Z: 16 19.490 1.964 0.773 0.726 0.867 0.400 CB 1.360 16 residues pruned to eliminate duplicates Z: 13 23.453 2.057 0.575 0.817 1.000 0.417 CB 1.588 13 residues pruned to eliminate duplicates Z: 13 13.218 1.879 0.617 0.829 0.750 0.250 CB 1.260 13 residues pruned to eliminate duplicates Z: 6 8.698 1.935 1.019 0.740 0.800 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 13 9.722 1.860 0.241 0.437 0.833 0.583 CB 1.556 11 residues pruned to eliminate duplicates Z: 10 14.575 1.853 0.641 0.650 1.000 0.556 N 1.390 13 residues pruned to eliminate duplicates Z: 10 13.934 1.846 0.715 0.645 1.000 0.444 N 1.282 10 residues pruned to eliminate duplicates Z: 8 12.076 1.999 0.584 0.690 0.857 0.429 CB 1.414 8 residues pruned to eliminate duplicates Z: 14 7.770 1.913 0.395 0.381 0.846 0.462 CB 1.084 14 residues pruned to eliminate duplicates Z: 14 6.264 1.824 0.418 0.364 0.769 0.385 CB 1.011 14 residues pruned to eliminate duplicates Z: 13 7.343 1.765 0.075 0.373 0.917 0.333 CB 1.396 13 residues pruned to eliminate duplicates Z: 13 7.446 1.895 0.357 0.379 0.833 0.583 CB 1.142 13 residues pruned to eliminate duplicates Z: 6 2.907 1.581 0.245 0.338 0.800 0.800 CB 0.985 Z: 8 11.486 2.228 0.230 0.785 1.000 0.714 CB 1.233 6 residues pruned to eliminate duplicates Z: 7 13.589 2.352 0.186 0.818 1.000 0.667 CB 1.509 8 residues pruned to eliminate duplicates Z: 9 9.769 2.180 0.303 0.701 0.875 0.375 CB 1.157 9 residues pruned to eliminate duplicates Z: 7 5.009 2.140 0.114 0.634 0.667 0.167 CB 1.134 6 residues pruned to eliminate duplicates Z: 6 9.291 2.379 0.292 0.759 0.800 0.600 CB 1.343 6 residues pruned to eliminate duplicates Z: 8 9.718 2.270 0.238 0.677 0.857 0.429 CB 1.295 7 residues pruned to eliminate duplicates Z: 6 7.089 1.670 0.423 0.745 1.000 0.400 CB 1.071 Z: 7 5.217 1.676 0.153 0.691 1.000 0.500 CB 0.926 6 residues pruned to eliminate duplicates Z: 10 7.889 1.534 0.321 0.692 1.000 0.444 N 1.088 7 residues pruned to eliminate duplicates Z: 10 7.748 1.505 0.363 0.677 1.000 0.333 N 1.070 10 residues pruned to eliminate duplicates Z: 8 5.687 1.471 0.069 0.776 1.000 0.571 N 1.072 8 residues pruned to eliminate duplicates Z: 8 7.521 1.491 0.306 0.800 1.000 0.429 CB 1.123 8 residues pruned to eliminate duplicates Z: 18 14.127 1.770 0.531 0.756 0.882 0.588 CB 1.141 18 residues pruned to eliminate duplicates Z: 21 5.888 1.726 0.262 0.191 0.800 0.300 CB 1.094 21 residues pruned to eliminate duplicates Z: 7 6.042 1.861 0.651 0.313 0.667 0.500 CB 1.481 7 residues pruned to eliminate duplicates Z: 7 9.190 2.117 0.616 0.425 0.833 0.500 CB 1.422 7 residues pruned to eliminate duplicates Z: 6 5.807 2.195 0.601 0.456 0.600 0.400 CB 1.288 6 residues pruned to eliminate duplicates Z: 12 15.812 1.876 0.618 0.650 0.818 0.273 CB 1.669 12 residues pruned to eliminate duplicates Z: 14 11.771 1.894 0.521 0.448 0.769 0.385 N 1.555 14 residues pruned to eliminate duplicates Z: 14 11.638 2.004 0.688 0.571 0.538 0.231 N 1.655 14 residues pruned to eliminate duplicates Z: 18 7.795 1.730 0.597 0.473 0.588 0.235 CB 1.195 18 residues pruned to eliminate duplicates Z: 17 17.388 1.973 0.631 0.592 0.812 0.562 CB 1.522 17 residues pruned to eliminate duplicates Z: 12 16.408 2.031 0.768 0.813 0.818 0.455 CB 1.282 12 residues pruned to eliminate duplicates Z: 19 13.300 1.751 0.747 0.706 0.778 0.333 CB 1.092 17 residues pruned to eliminate duplicates Z: 7 4.940 1.711 1.421 0.867 0.667 0.500 CB 0.534 4 residues pruned to eliminate duplicates Z: 12 10.649 1.802 1.017 0.885 0.818 0.636 CB 0.780 12 residues pruned to eliminate duplicates Z: 18 18.159 1.855 1.054 0.794 0.765 0.471 CB 1.168 26 residues pruned to eliminate duplicates Z: 19 18.684 1.924 0.799 0.872 0.778 0.389 CB 1.192 19 residues pruned to eliminate duplicates Z: 9 8.291 1.699 0.859 0.632 0.875 0.750 CB 0.937 9 residues pruned to eliminate duplicates Z: 13 8.619 1.820 0.764 0.377 0.833 0.417 CB 1.060 13 residues pruned to eliminate duplicates Z: 6 3.014 2.176 0.043 0.408 0.600 0.600 CB 1.090 Z: 7 4.692 2.200 0.298 0.262 0.667 0.333 CB 1.320 7 residues pruned to eliminate duplicates Z: 22 11.772 2.127 0.279 0.410 0.810 0.381 CB 1.283 20 residues pruned to eliminate duplicates Z: 6 9.749 1.892 0.909 0.574 0.800 0.600 N 1.405 6 residues pruned to eliminate duplicates Z: 23 13.235 2.146 0.353 0.433 0.864 0.409 CB 1.207 23 residues pruned to eliminate duplicates Z: 21 10.400 2.116 0.449 0.312 0.800 0.450 CB 1.167 14 residues pruned to eliminate duplicates Z: 6 6.000 2.188 0.049 0.665 1.000 0.600 CB 1.004 Z: 6 12.615 2.112 0.375 0.818 1.000 0.800 CB 1.474 5 residues pruned to eliminate duplicates Z: 6 8.390 2.138 0.694 0.583 0.600 0.600 N 1.595 Z: 6 9.266 1.989 1.142 0.676 0.600 0.600 N 1.379 6 residues pruned to eliminate duplicates Z: 9 11.007 2.066 0.807 0.403 0.875 0.375 CB 1.319 Z: 8 10.617 1.890 1.191 0.554 1.000 0.286 CB 0.919 Z: 8 9.370 2.030 0.538 0.435 1.000 0.857 CB 1.213 16 residues pruned to eliminate duplicates 230 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 8 D: 18 E: 10 F: 18 G: 12 H: 6 I: 31 J: 10 K: 9 L: 10 M: 22 N: 20 O: 22 P: 13 CC for partial structure against native data = 16.13 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.680, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.800, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.873, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.869, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.865, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.861, Connect. = 0.798 for dens.mod. cycle 6 = 0.300, Contrast = 0.857, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.853, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.848, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.846, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2122 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 439 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 15.884 2.035 0.383 0.802 0.833 0.417 CB 1.502 B: 6 6.871 1.780 0.732 0.689 0.800 0.600 CB 1.048 C: 6 5.242 1.894 0.057 0.778 0.800 0.800 N 1.146 D: 12 8.040 2.148 0.217 0.448 0.727 0.636 CA 1.345 E: 7 11.483 2.019 0.794 0.844 0.833 0.667 CB 1.156 6 residues pruned to eliminate duplicates F: 14 11.839 2.144 0.368 0.351 0.923 0.692 CA 1.426 12 residues pruned to eliminate duplicates G: 9 7.016 2.321 0.032 0.433 0.750 0.750 CB 1.479 9 residues pruned to eliminate duplicates H: 15 16.813 2.000 0.483 0.711 0.929 0.643 CB 1.347 I: 14 9.390 1.734 0.378 0.523 0.923 0.462 N 1.154 J: 18 28.287 2.070 0.965 0.851 0.824 0.765 CB 1.517 14 residues pruned to eliminate duplicates K: 14 16.742 1.929 0.551 0.836 0.923 0.769 CB 1.258 L: 10 10.083 1.938 -0.040 0.728 1.000 0.556 CB 1.470 M: 8 5.849 1.764 0.269 0.394 0.857 0.714 CA 1.289 N: 10 11.635 2.185 0.297 0.739 0.889 0.667 CB 1.243 10 residues pruned to eliminate duplicates O: 10 15.483 1.864 0.667 0.863 1.000 0.889 CB 1.219 P: 11 12.466 1.974 0.443 0.742 0.900 0.500 CB 1.238 11 residues pruned to eliminate duplicates Q: 15 17.258 1.868 0.669 0.849 0.857 0.786 CB 1.279 14 residues pruned to eliminate duplicates R: 19 25.348 2.066 0.736 0.802 0.833 0.611 CB 1.535 19 residues pruned to eliminate duplicates S: 15 17.741 2.043 0.198 0.821 0.929 0.714 CA 1.579 10 residues pruned to eliminate duplicates T: 10 6.191 1.960 0.197 0.427 0.667 0.556 CB 1.423 U: 14 13.798 2.095 0.345 0.848 0.769 0.615 CB 1.310 9 residues pruned to eliminate duplicates V: 9 14.026 1.920 0.236 0.807 1.000 0.375 CA 1.599 9 residues pruned to eliminate duplicates W: 6 5.283 1.733 0.039 0.744 0.800 0.400 O 1.318 6 residues pruned to eliminate duplicates X: 10 15.683 2.251 0.426 0.824 1.000 0.778 CB 1.230 7 residues pruned to eliminate duplicates Y: 13 12.472 1.954 0.291 0.726 0.833 0.667 CB 1.397 13 residues pruned to eliminate duplicates Z: 7 12.064 1.860 0.602 0.707 0.833 0.500 CB 1.643 7 residues pruned to eliminate duplicates Z: 11 20.015 2.104 0.742 0.916 0.900 0.600 CB 1.355 10 residues pruned to eliminate duplicates Z: 19 9.543 1.996 0.483 0.354 0.722 0.611 CB 1.232 16 residues pruned to eliminate duplicates Z: 19 24.430 2.063 0.813 0.796 0.778 0.611 CB 1.527 19 residues pruned to eliminate duplicates Z: 6 8.163 1.931 0.155 0.576 1.000 0.800 CB 1.520 Z: 15 17.498 2.025 0.279 0.834 1.000 0.714 CB 1.353 15 residues pruned to eliminate duplicates Z: 20 25.670 2.044 0.699 0.832 0.895 0.737 CB 1.422 20 residues pruned to eliminate duplicates Z: 12 18.998 2.086 0.670 0.876 1.000 0.545 CB 1.195 12 residues pruned to eliminate duplicates Z: 16 11.193 1.934 0.378 0.765 0.867 0.467 CB 0.990 16 residues pruned to eliminate duplicates Z: 15 15.405 1.813 0.714 0.818 0.857 0.643 CB 1.173 15 residues pruned to eliminate duplicates Z: 15 11.674 2.051 0.381 0.670 0.714 0.429 CB 1.318 15 residues pruned to eliminate duplicates Z: 12 15.989 1.901 0.825 0.891 1.000 0.636 CB 0.999 12 residues pruned to eliminate duplicates Z: 6 5.866 1.637 0.611 0.524 0.800 0.600 CB 1.214 Z: 6 2.902 1.426 -0.221 0.532 1.000 0.600 CB 1.132 Z: 8 15.674 2.176 0.490 0.740 0.857 0.571 N 1.719 8 residues pruned to eliminate duplicates Z: 7 7.873 1.932 0.321 0.850 0.667 0.500 CB 1.399 7 residues pruned to eliminate duplicates Z: 7 5.379 1.961 0.342 0.425 0.667 0.500 CB 1.354 6 residues pruned to eliminate duplicates Z: 8 6.491 2.044 0.235 0.452 1.000 0.571 CB 1.021 Z: 14 8.266 2.160 0.009 0.426 0.846 0.615 CB 1.343 14 residues pruned to eliminate duplicates Z: 6 12.934 2.279 0.634 0.825 0.800 0.600 CB 1.465 Z: 9 4.048 1.896 0.825 0.822 0.875 0.625 CB 0.358 Z: 18 19.240 1.965 0.772 0.734 0.706 0.471 CB 1.539 18 residues pruned to eliminate duplicates Z: 15 17.723 2.021 0.177 0.881 0.929 0.857 CB 1.552 15 residues pruned to eliminate duplicates Z: 19 22.676 1.955 0.809 0.833 0.778 0.667 CB 1.458 19 residues pruned to eliminate duplicates Z: 19 15.491 1.999 0.779 0.816 0.778 0.556 CB 1.003 19 residues pruned to eliminate duplicates Z: 14 14.314 2.059 0.324 0.767 0.846 0.538 CB 1.358 14 residues pruned to eliminate duplicates Z: 17 15.944 1.870 0.309 0.772 0.938 0.625 CB 1.366 17 residues pruned to eliminate duplicates Z: 6 5.235 1.783 0.228 0.765 0.600 0.400 N 1.408 4 residues pruned to eliminate duplicates Z: 7 2.727 1.709 0.815 0.839 0.833 0.667 CB 0.322 Z: 6 3.922 1.805 0.259 0.422 0.600 0.600 N 1.395 Z: 6 7.586 2.081 0.442 0.825 0.800 0.800 CB 1.066 6 residues pruned to eliminate duplicates Z: 7 5.598 1.710 0.327 0.534 0.667 0.500 CB 1.461 7 residues pruned to eliminate duplicates Z: 15 19.836 1.924 0.439 0.855 1.000 0.857 CB 1.414 15 residues pruned to eliminate duplicates Z: 12 4.701 1.515 0.184 0.325 0.727 0.182 O 1.316 Z: 10 8.238 1.879 0.116 0.546 0.889 0.333 N 1.409 10 residues pruned to eliminate duplicates Z: 13 9.738 1.946 0.168 0.765 0.917 0.583 CB 1.066 13 residues pruned to eliminate duplicates Z: 14 22.275 2.086 0.366 0.828 1.000 0.615 CB 1.633 15 residues pruned to eliminate duplicates Z: 16 12.235 2.007 0.380 0.438 0.867 0.467 CB 1.403 6 residues pruned to eliminate duplicates Z: 15 15.424 1.943 0.513 0.829 0.857 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 8 7.507 1.745 0.456 0.463 0.857 0.571 CB 1.353 Z: 19 25.272 2.130 0.648 0.849 0.944 0.722 CB 1.332 19 residues pruned to eliminate duplicates Z: 11 18.576 1.983 0.260 0.860 1.000 0.600 CB 1.729 11 residues pruned to eliminate duplicates Z: 6 5.941 1.860 0.231 0.665 0.800 0.800 CB 1.245 7 residues pruned to eliminate duplicates Z: 13 20.477 1.983 0.447 0.852 1.000 0.750 CB 1.524 13 residues pruned to eliminate duplicates Z: 11 4.697 1.430 0.388 0.282 0.900 0.300 CB 1.063 Z: 13 12.999 1.853 0.393 0.780 0.917 0.500 CB 1.239 12 residues pruned to eliminate duplicates Z: 19 24.157 2.086 0.850 0.832 0.889 0.389 CB 1.246 19 residues pruned to eliminate duplicates Z: 11 6.516 2.066 0.016 0.539 0.800 0.400 CB 1.180 11 residues pruned to eliminate duplicates Z: 13 5.260 1.644 0.199 0.371 0.833 0.583 CB 1.061 Z: 23 12.499 2.014 0.245 0.467 0.727 0.318 CB 1.512 19 residues pruned to eliminate duplicates Z: 8 9.050 2.157 0.572 0.795 0.857 0.714 CB 0.909 8 residues pruned to eliminate duplicates Z: 6 4.672 1.842 -0.211 0.581 1.000 0.600 CB 1.331 Z: 7 7.111 1.533 1.187 0.762 1.000 0.500 CB 0.686 Z: 6 7.934 1.958 0.487 0.873 1.000 1.000 CB 0.887 Z: 7 10.510 2.031 0.212 0.763 1.000 0.833 N 1.380 7 residues pruned to eliminate duplicates Z: 14 20.424 1.842 0.666 0.757 1.000 0.615 CB 1.468 14 residues pruned to eliminate duplicates Z: 15 14.553 2.080 0.265 0.692 0.857 0.500 CB 1.447 13 residues pruned to eliminate duplicates Z: 6 6.763 1.791 0.758 0.730 0.800 0.600 O 0.976 Z: 9 6.880 1.877 0.166 0.447 0.750 0.750 CB 1.566 Z: 6 3.846 1.756 0.086 0.394 0.800 0.400 N 1.261 Z: 6 5.235 2.014 -0.187 0.542 1.000 0.200 CB 1.372 Z: 17 17.778 1.892 0.337 0.828 0.938 0.812 CB 1.411 17 residues pruned to eliminate duplicates Z: 6 7.239 1.930 0.690 0.490 0.800 0.600 CB 1.254 Z: 16 15.604 1.915 0.386 0.765 0.867 0.533 CB 1.384 16 residues pruned to eliminate duplicates Z: 6 2.914 1.933 -0.235 0.406 0.800 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 11 12.129 1.967 0.759 0.901 1.000 0.600 CB 0.791 11 residues pruned to eliminate duplicates Z: 7 6.236 1.981 0.009 0.785 0.833 0.833 CB 1.189 7 residues pruned to eliminate duplicates Z: 13 8.151 1.667 0.234 0.560 0.917 0.583 CB 1.177 7 residues pruned to eliminate duplicates Z: 19 22.160 2.110 0.629 0.815 0.833 0.556 CB 1.387 19 residues pruned to eliminate duplicates Z: 9 10.980 1.938 0.667 0.833 0.875 0.875 CB 1.030 9 residues pruned to eliminate duplicates Z: 17 11.363 1.710 0.280 0.530 0.938 0.500 CB 1.344 6 residues pruned to eliminate duplicates Z: 8 5.057 1.642 0.435 0.656 0.714 0.286 CB 0.983 8 residues pruned to eliminate duplicates Z: 19 7.940 1.808 0.190 0.476 0.833 0.556 CB 1.069 19 residues pruned to eliminate duplicates Z: 7 5.372 1.614 0.428 0.539 1.000 0.667 CB 0.916 Z: 17 16.231 1.986 0.272 0.784 0.875 0.625 CB 1.429 17 residues pruned to eliminate duplicates Z: 14 9.690 1.885 0.089 0.667 0.846 0.538 CB 1.325 13 residues pruned to eliminate duplicates Z: 9 5.736 1.598 0.420 0.461 0.750 0.375 C 1.239 Z: 9 10.546 2.096 0.447 0.714 0.750 0.625 CB 1.351 9 residues pruned to eliminate duplicates Z: 7 3.482 1.589 0.311 0.520 0.833 0.667 CB 0.803 Z: 7 12.047 1.921 0.740 0.700 0.833 0.833 CA 1.471 Z: 13 19.535 2.077 0.430 0.819 1.000 0.667 N 1.439 13 residues pruned to eliminate duplicates Z: 8 2.887 1.376 0.571 0.288 0.857 0.286 CB 0.748 Z: 6 3.888 1.581 0.179 0.375 0.800 0.400 CA 1.333 Z: 15 16.349 1.963 0.301 0.873 0.929 0.714 CB 1.342 15 residues pruned to eliminate duplicates Z: 10 12.050 1.901 0.375 0.803 0.889 0.778 N 1.327 24 residues pruned to eliminate duplicates Z: 11 7.413 1.941 0.161 0.479 0.700 0.600 CB 1.518 8 residues pruned to eliminate duplicates Z: 6 4.068 1.555 0.382 0.636 0.800 0.400 CB 0.932 Z: 6 4.359 1.826 -0.014 0.731 0.800 0.600 CB 1.099 Z: 9 6.562 1.996 0.662 0.573 0.625 0.625 CB 1.043 7 residues pruned to eliminate duplicates Z: 10 11.154 1.979 0.449 0.705 0.889 0.556 CA 1.210 10 residues pruned to eliminate duplicates Z: 10 9.169 2.004 0.303 0.811 0.667 0.444 CB 1.339 10 residues pruned to eliminate duplicates Z: 7 5.832 1.620 0.437 0.349 0.833 0.333 CB 1.445 Z: 13 9.347 1.948 -0.057 0.842 0.917 0.500 CB 1.194 13 residues pruned to eliminate duplicates Z: 6 3.856 1.857 0.371 0.471 0.600 0.600 CB 1.162 Z: 10 8.070 1.663 0.287 0.556 0.889 0.556 N 1.339 10 residues pruned to eliminate duplicates Z: 11 8.825 1.596 0.658 0.571 0.800 0.600 N 1.231 Z: 7 2.502 1.553 0.466 0.377 0.667 0.500 CB 0.767 Z: 13 13.909 1.999 0.435 0.695 0.750 0.500 CB 1.562 13 residues pruned to eliminate duplicates Z: 17 13.289 1.856 0.451 0.867 0.875 0.500 CB 1.032 16 residues pruned to eliminate duplicates Z: 6 4.386 1.731 1.019 0.186 1.000 0.000 CB 0.819 Z: 7 7.503 1.772 0.640 0.730 0.833 0.333 CB 1.029 6 residues pruned to eliminate duplicates Z: 7 9.829 2.127 0.542 0.812 0.833 0.667 CB 1.119 7 residues pruned to eliminate duplicates Z: 13 19.703 1.970 0.495 0.790 1.000 0.750 CB 1.497 13 residues pruned to eliminate duplicates Z: 13 15.015 1.847 0.288 0.793 0.917 0.583 CB 1.538 13 residues pruned to eliminate duplicates Z: 7 9.395 2.118 0.395 0.809 1.000 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 7 4.036 1.739 0.308 0.471 1.000 0.833 CB 0.746 Z: 6 2.134 1.694 0.146 0.840 1.000 0.800 CB 0.367 5 residues pruned to eliminate duplicates Z: 16 15.279 1.961 0.369 0.744 0.800 0.667 CB 1.477 16 residues pruned to eliminate duplicates Z: 9 8.736 2.101 0.653 0.798 0.750 0.750 CB 0.914 6 residues pruned to eliminate duplicates Z: 16 24.783 2.078 0.766 0.866 1.000 0.667 CB 1.277 16 residues pruned to eliminate duplicates Z: 9 7.772 1.810 0.267 0.626 0.875 0.625 CB 1.216 Z: 15 8.860 2.058 0.289 0.639 0.786 0.500 CB 0.998 15 residues pruned to eliminate duplicates Z: 9 13.194 2.097 0.660 0.748 0.875 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 13 13.065 1.870 0.397 0.754 1.000 0.500 N 1.151 12 residues pruned to eliminate duplicates Z: 7 3.569 1.919 0.127 0.403 0.667 0.500 CB 1.119 7 residues pruned to eliminate duplicates Z: 8 6.060 1.604 0.147 0.737 0.857 0.571 CB 1.174 Z: 11 4.791 1.745 0.129 0.273 0.900 0.400 CB 1.105 Z: 7 4.437 1.732 0.018 0.493 1.000 0.500 CB 1.035 6 0.676 0.817 0.973 0.700 0.800 0.400 C 0.196 ? Z: 8 5.916 1.500 0.628 0.457 0.714 0.429 C 1.339 Z: 9 4.002 1.661 0.288 0.423 0.875 0.625 CB 0.819 Z: 9 4.673 1.778 -0.016 0.487 0.750 0.250 CB 1.275 9 residues pruned to eliminate duplicates Z: 17 11.976 1.776 0.238 0.731 0.875 0.438 CB 1.264 18 residues pruned to eliminate duplicates Z: 7 8.774 1.874 0.099 0.855 1.000 0.833 CB 1.283 Z: 6 2.372 1.786 -0.238 0.479 0.800 0.600 CA 0.994 Z: 6 6.227 1.773 0.644 0.687 1.000 1.000 CB 0.805 6 residues pruned to eliminate duplicates Z: 6 4.081 1.904 -0.048 0.510 1.000 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 6 6.953 1.719 0.306 0.571 1.000 0.600 CB 1.293 Z: 6 4.916 1.365 0.742 0.532 1.000 0.600 N 0.897 Z: 12 4.416 1.637 0.078 0.365 1.000 0.545 CB 0.873 Z: 8 2.808 1.588 -0.034 0.458 0.857 0.286 CB 0.842 Z: 6 7.709 1.851 0.135 0.731 1.000 0.600 N 1.333 Z: 11 7.982 1.900 0.134 0.562 0.900 0.700 CB 1.226 8 residues pruned to eliminate duplicates Z: 10 6.462 1.784 0.062 0.814 1.000 0.444 CB 0.866 Z: 9 8.606 1.924 0.076 0.767 1.000 0.750 N 1.161 18 residues pruned to eliminate duplicates Z: 19 13.574 2.142 0.340 0.381 0.778 0.444 CB 1.628 17 residues pruned to eliminate duplicates Z: 6 6.139 1.672 0.481 0.459 1.000 0.400 CA 1.156 9 residues pruned to eliminate duplicates Z: 8 8.585 1.668 0.447 0.734 1.000 0.571 N 1.090 8 residues pruned to eliminate duplicates Z: 8 4.715 1.417 0.622 0.310 0.857 0.286 C 1.116 Z: 8 12.952 2.070 0.375 0.629 1.000 0.857 CB 1.523 10 residues pruned to eliminate duplicates Z: 10 7.447 1.866 0.337 0.498 0.667 0.667 CB 1.495 6 residues pruned to eliminate duplicates Z: 6 6.221 2.108 0.252 0.539 0.800 0.400 CB 1.268 6 residues pruned to eliminate duplicates Z: 6 6.570 1.962 0.698 0.511 0.800 0.800 CB 1.090 6 residues pruned to eliminate duplicates Z: 15 7.206 2.011 0.266 0.491 0.643 0.500 CB 1.187 15 residues pruned to eliminate duplicates Z: 6 2.143 1.400 0.363 0.396 0.600 0.600 N 0.935 Z: 7 5.710 1.710 0.314 0.710 1.000 1.000 CB 0.857 Z: 11 5.420 1.734 0.098 0.500 0.900 0.400 CB 0.999 8 residues pruned to eliminate duplicates Z: 6 6.814 1.965 0.616 0.649 0.800 0.400 CB 1.044 6 residues pruned to eliminate duplicates Z: 7 5.349 1.692 0.686 0.623 0.833 0.500 O 0.818 9 residues pruned to eliminate duplicates Z: 22 8.907 1.953 0.045 0.422 0.762 0.429 CB 1.356 22 residues pruned to eliminate duplicates Z: 13 7.121 2.067 0.440 0.156 0.667 0.417 N 1.579 13 residues pruned to eliminate duplicates 7 1.442 1.468 0.206 0.344 0.500 0.500 CB 0.788 ? Z: 6 2.601 1.447 0.234 0.608 0.800 0.400 CB 0.735 Z: 10 7.217 2.026 0.066 0.342 0.889 0.667 CB 1.488 11 residues pruned to eliminate duplicates Z: 7 4.355 1.530 0.507 0.550 0.833 0.500 CB 0.882 Z: 16 10.294 1.893 0.516 0.472 0.867 0.333 CB 1.099 16 residues pruned to eliminate duplicates Z: 10 9.041 2.223 0.160 0.532 0.778 0.556 CA 1.456 10 residues pruned to eliminate duplicates Z: 8 6.717 1.678 0.572 0.541 0.857 0.143 CB 1.079 Z: 12 3.166 1.331 0.605 0.296 0.636 0.455 CB 0.882 Z: 9 11.870 1.677 0.522 0.746 1.000 0.875 CA 1.319 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.552 1.806 0.602 0.296 0.800 0.200 CB 1.348 Z: 10 10.448 1.702 0.870 0.810 0.667 0.444 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 17.107 1.917 0.764 0.709 0.889 0.444 C 1.569 10 residues pruned to eliminate duplicates Z: 15 14.586 1.921 0.668 0.585 0.857 0.500 CB 1.307 15 residues pruned to eliminate duplicates Z: 18 19.140 1.939 0.468 0.668 1.000 0.706 CB 1.397 17 residues pruned to eliminate duplicates Z: 17 17.478 2.003 0.297 0.761 0.875 0.562 CB 1.525 17 residues pruned to eliminate duplicates Z: 16 12.566 2.057 0.141 0.598 0.867 0.467 CB 1.453 16 residues pruned to eliminate duplicates Z: 16 14.053 2.097 0.166 0.681 0.867 0.467 CB 1.450 16 residues pruned to eliminate duplicates Z: 11 8.225 1.949 0.346 0.593 0.700 0.300 CB 1.296 11 residues pruned to eliminate duplicates Z: 14 14.074 2.039 0.355 0.726 0.769 0.692 CB 1.499 14 residues pruned to eliminate duplicates Z: 13 13.479 2.128 0.314 0.716 0.750 0.500 CB 1.526 13 residues pruned to eliminate duplicates Z: 12 13.813 2.004 0.661 0.607 0.818 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 11 10.232 1.959 0.442 0.676 0.900 0.600 CB 1.083 12 residues pruned to eliminate duplicates Z: 9 16.198 1.985 0.539 0.834 1.000 1.000 CB 1.405 9 residues pruned to eliminate duplicates Z: 9 4.854 1.562 0.210 0.398 0.750 0.625 CB 1.348 9 residues pruned to eliminate duplicates Z: 7 8.565 1.846 0.358 0.449 1.000 0.500 CB 1.470 6 residues pruned to eliminate duplicates Z: 7 8.657 1.904 0.485 0.518 0.833 0.500 CB 1.473 5 residues pruned to eliminate duplicates Z: 15 21.653 2.006 0.807 0.758 0.857 0.643 CB 1.480 24 residues pruned to eliminate duplicates Z: 14 14.687 1.945 0.415 0.800 0.923 0.462 CB 1.233 14 residues pruned to eliminate duplicates Z: 16 24.337 2.072 0.543 0.796 0.933 0.600 CB 1.625 17 residues pruned to eliminate duplicates Z: 15 20.291 1.994 0.259 0.851 1.000 0.857 CB 1.599 15 residues pruned to eliminate duplicates Z: 16 13.570 1.960 0.510 0.547 0.733 0.467 CB 1.542 16 residues pruned to eliminate duplicates Z: 16 12.851 1.931 0.451 0.548 0.867 0.333 CB 1.305 16 residues pruned to eliminate duplicates Z: 8 6.429 2.209 0.184 0.392 0.714 0.286 CB 1.458 8 residues pruned to eliminate duplicates Z: 15 11.677 1.942 0.386 0.559 0.857 0.429 CB 1.278 15 residues pruned to eliminate duplicates Z: 15 17.282 1.996 0.598 0.511 0.929 0.500 CA 1.543 14 residues pruned to eliminate duplicates Z: 15 21.230 2.066 0.568 0.782 0.786 0.643 CB 1.738 15 residues pruned to eliminate duplicates Z: 13 15.805 2.129 0.466 0.608 0.833 0.417 CA 1.584 13 residues pruned to eliminate duplicates Z: 16 11.815 1.922 0.624 0.444 0.667 0.467 N 1.552 16 residues pruned to eliminate duplicates Z: 17 19.451 2.049 0.430 0.707 0.875 0.500 CB 1.571 17 residues pruned to eliminate duplicates Z: 8 12.112 2.087 0.564 0.589 0.857 0.857 CA 1.503 8 residues pruned to eliminate duplicates Z: 10 6.367 1.837 0.380 0.420 0.778 0.444 CB 1.169 10 residues pruned to eliminate duplicates Z: 9 5.547 1.884 0.129 0.463 0.875 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 13 9.275 1.740 0.323 0.517 1.000 0.667 CB 1.143 12 residues pruned to eliminate duplicates Z: 17 21.625 2.169 0.205 0.874 1.000 0.750 CB 1.505 19 residues pruned to eliminate duplicates Z: 8 12.013 2.143 0.397 0.872 1.000 1.000 CB 1.106 8 residues pruned to eliminate duplicates Z: 6 8.970 2.187 0.279 0.671 1.000 0.600 CB 1.225 6 residues pruned to eliminate duplicates Z: 13 15.081 2.189 0.237 0.703 0.833 0.750 CB 1.604 13 residues pruned to eliminate duplicates Z: 13 19.339 2.298 0.413 0.708 0.917 0.750 N 1.553 13 residues pruned to eliminate duplicates Z: 18 22.865 2.252 0.423 0.748 0.941 0.647 CB 1.474 16 residues pruned to eliminate duplicates Z: 10 20.027 2.292 0.698 0.788 0.889 0.333 N 1.498 10 residues pruned to eliminate duplicates Z: 10 14.401 2.098 0.676 0.492 1.000 0.444 CB 1.376 10 residues pruned to eliminate duplicates Z: 10 12.936 2.187 0.669 0.607 0.778 0.556 N 1.372 Z: 12 17.612 2.168 0.569 0.874 1.000 0.818 CB 1.136 22 residues pruned to eliminate duplicates Z: 13 13.040 2.278 0.461 0.740 0.917 0.417 CB 0.995 13 residues pruned to eliminate duplicates Z: 14 17.208 2.235 0.485 0.730 0.923 0.615 CB 1.266 14 residues pruned to eliminate duplicates Z: 11 16.842 2.385 0.406 0.842 1.000 0.800 CB 1.183 11 residues pruned to eliminate duplicates Z: 13 9.725 2.210 0.219 0.724 0.833 0.583 CB 1.022 13 residues pruned to eliminate duplicates Z: 7 5.957 2.087 0.399 0.643 1.000 0.500 CB 0.728 7 residues pruned to eliminate duplicates Z: 7 7.588 2.028 0.279 0.787 1.000 0.500 CB 0.928 7 residues pruned to eliminate duplicates Z: 6 5.437 1.874 0.050 0.601 0.800 0.600 CB 1.403 6 residues pruned to eliminate duplicates Z: 11 10.336 1.996 0.354 0.463 0.900 0.600 CB 1.396 19 residues pruned to eliminate duplicates Z: 6 3.196 1.813 0.037 0.445 0.600 0.600 CA 1.341 Z: 12 10.468 1.955 0.131 0.506 0.909 0.636 N 1.562 29 residues pruned to eliminate duplicates Z: 6 5.194 1.793 0.073 0.274 1.000 0.600 N 1.561 6 residues pruned to eliminate duplicates Z: 12 8.476 1.909 0.147 0.446 0.818 0.545 N 1.507 12 residues pruned to eliminate duplicates Z: 12 10.971 1.977 0.269 0.456 0.909 0.727 CB 1.518 12 residues pruned to eliminate duplicates Z: 6 7.398 1.848 0.393 0.803 0.800 0.200 CB 1.234 7 residues pruned to eliminate duplicates Z: 6 5.873 1.940 0.279 0.679 0.600 0.400 CB 1.496 6 residues pruned to eliminate duplicates Z: 7 7.294 1.795 0.430 0.676 0.667 0.500 CA 1.480 6 residues pruned to eliminate duplicates Z: 6 3.638 1.950 0.207 0.620 0.400 0.400 CB 1.543 6 residues pruned to eliminate duplicates Z: 11 10.651 2.306 0.546 0.266 0.900 0.500 CA 1.371 12 residues pruned to eliminate duplicates Z: 6 3.772 1.756 0.431 0.254 0.800 0.600 CA 1.113 6 residues pruned to eliminate duplicates Z: 20 12.967 2.107 0.429 0.358 0.789 0.421 CA 1.459 19 residues pruned to eliminate duplicates Z: 6 4.063 1.871 0.941 0.503 0.600 0.400 CA 0.832 6 residues pruned to eliminate duplicates Z: 12 9.981 2.336 0.306 0.303 0.818 0.636 CA 1.502 12 residues pruned to eliminate duplicates Z: 12 9.447 2.339 0.370 0.326 0.727 0.636 CA 1.480 12 residues pruned to eliminate duplicates Z: 12 11.116 2.337 0.347 0.316 0.818 0.455 CB 1.594 12 residues pruned to eliminate duplicates Z: 12 6.014 2.248 0.203 0.198 0.636 0.455 CA 1.509 12 residues pruned to eliminate duplicates Z: 13 8.003 2.243 0.192 0.325 0.750 0.667 CA 1.397 13 residues pruned to eliminate duplicates Z: 25 11.301 1.977 0.269 0.341 0.833 0.458 CB 1.312 27 residues pruned to eliminate duplicates Z: 9 7.432 1.807 0.149 0.680 0.875 0.375 CB 1.225 9 residues pruned to eliminate duplicates Z: 19 8.730 2.059 0.220 0.256 0.722 0.278 CB 1.501 19 residues pruned to eliminate duplicates Z: 13 8.956 1.826 0.263 0.352 0.917 0.250 CB 1.435 13 residues pruned to eliminate duplicates Z: 16 19.261 2.112 0.404 0.744 0.867 0.667 CB 1.555 15 residues pruned to eliminate duplicates Z: 15 20.108 2.056 0.664 0.818 0.857 0.714 CB 1.390 15 residues pruned to eliminate duplicates Z: 19 18.170 1.951 0.501 0.739 0.889 0.667 CB 1.328 19 residues pruned to eliminate duplicates Z: 16 18.727 2.122 0.297 0.782 0.933 0.600 CB 1.468 16 residues pruned to eliminate duplicates Z: 12 13.303 2.031 0.661 0.622 0.818 0.545 N 1.295 12 residues pruned to eliminate duplicates Z: 13 19.788 2.115 0.634 0.764 0.833 0.667 N 1.570 13 residues pruned to eliminate duplicates Z: 17 19.698 2.105 0.352 0.696 0.938 0.625 CB 1.544 17 residues pruned to eliminate duplicates Z: 17 16.151 1.979 0.452 0.651 0.875 0.562 CB 1.395 17 residues pruned to eliminate duplicates Z: 17 14.224 2.073 0.384 0.624 0.750 0.562 CB 1.470 17 residues pruned to eliminate duplicates Z: 13 26.188 2.147 0.850 0.881 1.000 0.750 CB 1.378 13 residues pruned to eliminate duplicates Z: 19 18.632 2.005 0.535 0.737 0.833 0.500 CB 1.385 19 residues pruned to eliminate duplicates Z: 11 11.468 1.864 0.334 0.525 0.900 0.700 CB 1.581 11 residues pruned to eliminate duplicates Z: 6 3.129 1.851 0.270 0.212 0.600 0.600 CA 1.394 Z: 12 12.180 1.863 0.573 0.465 0.909 0.364 CB 1.428 23 residues pruned to eliminate duplicates Z: 11 13.568 1.821 0.598 0.762 0.900 0.400 N 1.298 11 residues pruned to eliminate duplicates Z: 13 9.522 1.840 0.377 0.339 1.000 0.417 CB 1.293 13 residues pruned to eliminate duplicates Z: 11 13.120 1.882 0.368 0.580 1.000 0.600 CA 1.492 11 residues pruned to eliminate duplicates Z: 12 9.075 1.771 0.513 0.512 0.727 0.545 N 1.387 12 residues pruned to eliminate duplicates Z: 10 9.413 1.933 0.973 0.411 0.889 0.556 CB 1.017 10 residues pruned to eliminate duplicates Z: 6 15.592 2.446 0.746 0.630 1.000 0.600 CB 1.446 8 residues pruned to eliminate duplicates Z: 7 17.092 2.289 0.564 0.767 1.000 0.500 CB 1.538 7 residues pruned to eliminate duplicates Z: 8 16.213 2.342 0.404 0.838 1.000 0.571 CB 1.392 7 residues pruned to eliminate duplicates Z: 8 12.213 2.269 0.324 0.795 0.857 0.714 CB 1.384 8 residues pruned to eliminate duplicates Z: 11 8.180 2.059 0.242 0.568 0.900 0.400 CB 1.052 11 residues pruned to eliminate duplicates Z: 8 11.610 2.388 0.471 0.721 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 10 9.202 2.118 0.410 0.676 0.778 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 6 2.395 1.749 0.315 0.225 0.600 0.200 N 1.071 6 residues pruned to eliminate duplicates Z: 8 9.020 1.906 0.112 0.699 1.000 0.143 CB 1.341 7 residues pruned to eliminate duplicates Z: 9 8.088 1.917 0.332 0.642 0.875 0.375 CB 1.121 8 residues pruned to eliminate duplicates Z: 8 7.079 1.791 0.063 0.774 0.857 0.429 N 1.287 8 residues pruned to eliminate duplicates Z: 8 8.337 1.819 0.070 0.693 1.000 0.714 CA 1.356 7 residues pruned to eliminate duplicates Z: 9 11.190 1.727 0.215 0.844 1.000 0.500 CB 1.402 10 residues pruned to eliminate duplicates Z: 7 7.610 1.690 0.336 0.768 1.000 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 10 13.745 2.065 0.496 0.647 0.889 0.556 CA 1.455 9 residues pruned to eliminate duplicates Z: 20 28.721 2.109 0.974 0.773 0.789 0.474 CB 1.574 26 residues pruned to eliminate duplicates Z: 18 24.618 2.013 0.874 0.767 0.882 0.412 CB 1.416 18 residues pruned to eliminate duplicates Z: 12 5.978 1.700 0.659 0.241 0.636 0.091 CB 1.355 12 residues pruned to eliminate duplicates Z: 15 15.333 1.986 0.643 0.533 0.786 0.357 CA 1.547 15 residues pruned to eliminate duplicates Z: 17 12.520 1.937 0.580 0.479 0.875 0.500 CB 1.194 17 residues pruned to eliminate duplicates Z: 9 16.498 2.181 0.683 0.629 0.875 0.250 CB 1.609 9 residues pruned to eliminate duplicates Z: 11 13.734 2.143 0.422 0.480 0.800 0.300 CB 1.817 11 residues pruned to eliminate duplicates Z: 12 10.980 2.136 0.220 0.472 0.727 0.364 CB 1.797 20 residues pruned to eliminate duplicates Z: 16 17.191 2.097 0.628 0.655 0.733 0.467 CB 1.535 16 residues pruned to eliminate duplicates Z: 14 25.622 2.167 0.985 0.771 0.769 0.462 CB 1.689 14 residues pruned to eliminate duplicates Z: 17 20.582 2.002 0.974 0.639 0.750 0.375 CB 1.524 17 residues pruned to eliminate duplicates Z: 12 19.815 1.861 0.960 0.779 1.000 0.545 CB 1.281 12 residues pruned to eliminate duplicates Z: 18 23.005 2.013 0.907 0.792 0.882 0.471 CB 1.275 18 residues pruned to eliminate duplicates Z: 16 20.318 2.021 0.984 0.699 0.867 0.467 CB 1.260 16 residues pruned to eliminate duplicates Z: 20 16.337 1.938 0.775 0.573 0.842 0.526 CB 1.205 20 residues pruned to eliminate duplicates Z: 20 15.386 1.925 0.688 0.547 0.842 0.421 CB 1.233 20 residues pruned to eliminate duplicates Z: 18 19.248 1.954 0.851 0.588 0.882 0.471 CB 1.344 18 residues pruned to eliminate duplicates Z: 20 21.509 1.938 0.816 0.669 0.842 0.579 CB 1.425 20 residues pruned to eliminate duplicates Z: 14 9.441 1.995 0.077 0.550 0.923 0.231 CB 1.256 14 residues pruned to eliminate duplicates Z: 21 18.075 2.172 0.307 0.421 0.900 0.350 CB 1.717 21 residues pruned to eliminate duplicates Z: 9 4.745 1.952 0.128 0.599 0.500 0.375 CB 1.386 9 residues pruned to eliminate duplicates Z: 16 11.480 2.229 0.456 0.448 0.600 0.400 CB 1.605 16 residues pruned to eliminate duplicates Z: 10 7.230 2.038 0.294 0.420 0.667 0.222 CB 1.491 10 residues pruned to eliminate duplicates Z: 20 14.222 2.143 0.459 0.480 0.684 0.316 CB 1.557 20 residues pruned to eliminate duplicates Z: 22 11.997 2.046 0.361 0.365 0.714 0.381 CB 1.521 22 residues pruned to eliminate duplicates Z: 20 12.353 2.141 0.231 0.442 0.842 0.368 CB 1.356 20 residues pruned to eliminate duplicates Z: 21 16.083 2.185 0.394 0.383 0.800 0.400 CB 1.671 21 residues pruned to eliminate duplicates Z: 21 14.458 1.955 0.319 0.459 0.900 0.550 CB 1.453 13 residues pruned to eliminate duplicates Z: 6 3.137 1.645 0.759 0.295 0.800 0.400 CA 0.763 Z: 8 4.466 1.740 0.452 0.237 0.857 0.429 CB 1.058 7 residues pruned to eliminate duplicates Z: 7 6.663 2.076 -0.019 0.710 0.833 0.500 CB 1.324 7 residues pruned to eliminate duplicates Z: 9 7.065 1.780 0.082 0.454 1.000 0.250 N 1.359 9 residues pruned to eliminate duplicates Z: 6 6.024 2.084 0.080 0.450 1.000 0.600 N 1.260 6 residues pruned to eliminate duplicates Z: 9 9.693 1.829 0.331 0.544 1.000 0.625 CA 1.348 9 residues pruned to eliminate duplicates Z: 13 17.144 1.984 0.437 0.672 0.917 0.583 CB 1.616 13 residues pruned to eliminate duplicates Z: 12 15.200 1.832 0.419 0.781 1.000 0.545 CA 1.376 12 residues pruned to eliminate duplicates Z: 13 14.347 1.889 0.352 0.650 0.917 0.583 CA 1.539 13 residues pruned to eliminate duplicates Z: 11 24.194 2.152 0.661 0.756 1.000 0.600 CB 1.704 11 residues pruned to eliminate duplicates Z: 11 10.093 1.907 0.468 0.663 0.800 0.500 CB 1.226 11 residues pruned to eliminate duplicates Z: 10 11.003 1.927 0.813 0.523 0.778 0.444 CB 1.319 10 residues pruned to eliminate duplicates Z: 14 16.762 2.034 0.552 0.756 0.769 0.462 CB 1.524 14 residues pruned to eliminate duplicates Z: 9 10.812 1.820 0.753 0.744 0.875 0.250 CB 1.101 9 residues pruned to eliminate duplicates Z: 15 17.446 1.975 0.400 0.843 0.857 0.714 CB 1.465 15 residues pruned to eliminate duplicates Z: 8 7.192 2.042 0.110 0.489 1.000 0.429 CB 1.213 11 residues pruned to eliminate duplicates 7 1.646 1.568 0.485 0.316 0.333 0.333 CB 1.061 ? 232 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 17 E: 17 F: 10 G: 18 H: 12 I: 38 J: 20 K: 8 L: 9 M: 20 N: 20 O: 15 P: 9 CC for partial structure against native data = 16.42 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.815, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.879, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.871, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.866, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.859, Connect. = 0.798 for dens.mod. cycle 6 = 0.300, Contrast = 0.855, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.849, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.846, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.842, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2106 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 445 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 20.394 2.089 0.404 0.846 0.923 0.615 CB 1.552 B: 16 24.369 1.927 0.743 0.820 0.933 0.667 CB 1.521 C: 10 13.899 2.113 0.528 0.865 0.667 0.556 N 1.576 10 residues pruned to eliminate duplicates D: 17 17.873 2.168 0.445 0.805 0.875 0.500 CB 1.249 17 residues pruned to eliminate duplicates E: 16 25.789 2.146 0.811 0.873 0.933 0.600 CB 1.337 13 residues pruned to eliminate duplicates F: 15 27.523 2.188 0.565 0.804 1.000 0.643 CA 1.648 G: 21 21.737 1.897 0.438 0.799 1.000 0.600 CB 1.371 20 residues pruned to eliminate duplicates H: 9 19.084 1.980 0.824 0.869 0.875 0.625 CA 1.559 9 residues pruned to eliminate duplicates I: 8 6.613 2.133 0.001 0.753 1.000 0.286 CB 0.934 J: 10 23.065 2.221 0.688 0.769 1.000 0.778 CB 1.616 10 residues pruned to eliminate duplicates K: 12 10.548 2.314 0.082 0.406 0.909 0.636 CA 1.541 L: 16 20.659 2.056 0.751 0.747 0.867 0.400 CB 1.372 16 residues pruned to eliminate duplicates M: 15 27.759 2.115 0.725 0.758 1.000 0.429 CA 1.616 15 residues pruned to eliminate duplicates N: 11 26.375 2.300 0.612 0.853 0.900 0.700 CB 1.848 12 residues pruned to eliminate duplicates O: 14 26.081 2.263 0.549 0.896 1.000 0.538 CB 1.478 14 residues pruned to eliminate duplicates P: 14 17.875 1.961 0.449 0.863 1.000 0.769 CB 1.280 Q: 17 14.907 1.968 0.385 0.900 0.938 0.875 CB 1.042 8 residues pruned to eliminate duplicates R: 9 10.649 1.750 0.504 0.802 0.875 0.750 N 1.255 S: 7 2.881 1.784 0.277 0.246 0.500 0.333 N 1.383 T: 14 16.933 2.171 0.384 0.917 0.923 0.769 CB 1.196 14 residues pruned to eliminate duplicates U: 8 14.413 2.064 0.554 0.866 0.857 0.714 CB 1.450 8 residues pruned to eliminate duplicates V: 13 22.253 2.262 0.415 0.935 0.917 0.917 N 1.526 13 residues pruned to eliminate duplicates W: 11 19.469 2.257 0.176 0.844 1.000 0.800 CB 1.726 12 residues pruned to eliminate duplicates X: 15 20.872 1.958 0.651 0.852 0.929 0.786 CB 1.374 14 residues pruned to eliminate duplicates Y: 15 24.888 2.212 0.393 0.873 0.929 0.786 CA 1.694 15 residues pruned to eliminate duplicates Z: 16 16.854 1.990 0.497 0.829 0.867 0.667 CB 1.268 17 residues pruned to eliminate duplicates Z: 11 11.183 2.245 0.234 0.518 0.900 0.700 CA 1.393 12 residues pruned to eliminate duplicates Z: 11 13.015 2.148 0.399 0.677 0.800 0.600 CB 1.455 11 residues pruned to eliminate duplicates Z: 6 6.209 1.818 0.331 0.629 1.000 0.800 CB 1.017 Z: 16 9.080 2.059 0.009 0.363 0.867 0.667 CA 1.510 15 residues pruned to eliminate duplicates Z: 6 12.947 2.060 0.310 0.836 1.000 0.600 CB 1.605 6 residues pruned to eliminate duplicates Z: 11 8.683 1.946 0.226 0.814 0.900 0.600 CB 0.973 11 residues pruned to eliminate duplicates Z: 14 18.411 1.854 0.610 0.803 1.000 0.769 CB 1.313 13 residues pruned to eliminate duplicates Z: 15 16.843 2.162 0.076 0.777 1.000 0.786 CB 1.515 14 residues pruned to eliminate duplicates Z: 15 19.990 2.139 0.396 0.878 0.857 0.786 CB 1.515 14 residues pruned to eliminate duplicates Z: 11 10.204 1.874 0.351 0.710 0.900 0.500 CB 1.170 Z: 12 26.724 2.337 0.492 0.883 1.000 0.818 CB 1.671 12 residues pruned to eliminate duplicates Z: 16 29.295 2.122 0.751 0.821 1.000 0.400 N 1.540 16 residues pruned to eliminate duplicates Z: 14 16.342 1.887 0.449 0.849 0.923 0.769 CB 1.330 11 residues pruned to eliminate duplicates Z: 17 15.497 1.915 0.367 0.770 0.938 0.438 CB 1.242 17 residues pruned to eliminate duplicates Z: 19 23.130 2.167 0.615 0.838 0.889 0.500 CB 1.310 19 residues pruned to eliminate duplicates Z: 15 26.013 2.105 0.724 0.907 0.929 0.571 CB 1.466 15 residues pruned to eliminate duplicates Z: 6 4.508 2.069 0.160 0.494 0.600 0.600 O 1.408 Z: 14 22.650 2.019 0.816 0.802 0.923 0.692 CB 1.426 15 residues pruned to eliminate duplicates Z: 12 10.016 1.961 0.163 0.768 0.909 0.545 CB 1.150 12 residues pruned to eliminate duplicates Z: 14 21.452 2.167 0.395 0.826 0.923 0.769 CB 1.609 14 residues pruned to eliminate duplicates Z: 11 19.215 2.112 0.724 0.807 0.900 0.600 N 1.419 7 residues pruned to eliminate duplicates Z: 12 12.029 2.177 0.395 0.747 0.818 0.545 CB 1.170 12 residues pruned to eliminate duplicates Z: 6 6.224 1.822 0.364 0.820 0.800 0.600 CB 1.061 6 residues pruned to eliminate duplicates Z: 15 25.268 2.228 0.462 0.762 0.929 0.429 CA 1.769 15 residues pruned to eliminate duplicates Z: 12 5.777 1.927 0.054 0.326 0.727 0.545 CB 1.428 Z: 7 11.985 1.924 0.626 0.822 0.833 0.667 CB 1.419 Z: 9 13.865 1.798 0.370 0.876 1.000 0.750 CB 1.446 7 residues pruned to eliminate duplicates Z: 17 14.545 1.906 0.487 0.858 0.875 0.688 CB 1.080 16 residues pruned to eliminate duplicates Z: 10 6.027 1.741 0.515 0.430 0.667 0.667 CB 1.229 10 residues pruned to eliminate duplicates Z: 7 11.561 2.008 0.505 0.757 0.833 0.500 CA 1.490 Z: 16 27.991 2.105 0.832 0.790 0.933 0.533 N 1.557 16 residues pruned to eliminate duplicates Z: 11 5.973 1.797 -0.042 0.452 0.900 0.600 CB 1.281 Z: 6 4.253 1.935 -0.169 0.628 0.800 0.400 CB 1.310 6 residues pruned to eliminate duplicates Z: 11 8.830 1.899 0.171 0.596 1.000 0.700 CB 1.145 Z: 8 13.843 1.794 0.653 0.812 1.000 0.714 N 1.345 9 residues pruned to eliminate duplicates Z: 6 5.887 1.497 0.300 0.699 1.000 0.600 O 1.128 Z: 12 8.154 2.024 0.075 0.717 0.909 0.364 CB 1.020 12 residues pruned to eliminate duplicates Z: 16 15.962 1.983 0.667 0.800 0.867 0.667 CB 1.107 16 residues pruned to eliminate duplicates Z: 8 3.993 1.918 0.191 0.204 0.571 0.429 N 1.641 8 residues pruned to eliminate duplicates Z: 6 8.661 1.777 0.163 0.844 1.000 1.000 CA 1.394 Z: 11 4.906 1.774 0.022 0.546 0.900 0.500 CB 0.909 11 residues pruned to eliminate duplicates Z: 12 23.258 2.231 0.536 0.791 1.000 0.818 CB 1.585 12 residues pruned to eliminate duplicates Z: 18 19.657 2.088 0.499 0.813 0.882 0.588 CB 1.315 18 residues pruned to eliminate duplicates Z: 9 4.715 1.553 0.050 0.430 0.875 0.625 N 1.257 9 residues pruned to eliminate duplicates Z: 11 20.165 1.938 1.211 0.874 1.000 0.800 CB 1.084 11 residues pruned to eliminate duplicates Z: 6 5.329 1.860 0.226 0.423 0.800 0.600 CB 1.415 6 1.745 1.323 0.389 0.300 0.800 0.600 CB 0.664 ? Z: 6 10.604 2.151 0.329 0.871 1.000 0.600 CB 1.210 Z: 16 7.173 1.909 0.167 0.356 0.733 0.400 CB 1.324 Z: 11 5.922 1.903 0.001 0.498 0.800 0.500 CB 1.231 4 residues pruned to eliminate duplicates Z: 12 13.986 1.741 0.493 0.793 0.909 0.727 CA 1.380 12 residues pruned to eliminate duplicates Z: 10 7.402 1.987 0.424 0.778 1.000 0.667 CB 0.683 Z: 9 12.537 1.884 0.832 0.830 1.000 0.750 CB 0.966 9 residues pruned to eliminate duplicates Z: 11 16.851 2.289 0.125 0.864 1.000 1.000 CB 1.517 11 residues pruned to eliminate duplicates Z: 19 8.766 1.875 0.038 0.365 0.889 0.444 CB 1.380 22 residues pruned to eliminate duplicates Z: 12 19.134 1.812 0.996 0.825 0.909 0.727 CB 1.324 12 residues pruned to eliminate duplicates Z: 8 8.840 1.949 0.125 0.763 0.857 0.714 N 1.407 8 residues pruned to eliminate duplicates Z: 7 2.350 2.002 0.278 0.851 0.833 0.667 CB 0.333 7 residues pruned to eliminate duplicates Z: 6 2.490 1.646 -0.101 0.345 0.800 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 15 24.584 2.121 0.903 0.817 0.929 0.500 CB 1.331 15 residues pruned to eliminate duplicates Z: 10 6.481 1.877 0.776 0.389 0.778 0.556 CB 0.937 Z: 23 8.819 2.115 0.125 0.307 0.727 0.500 CB 1.346 30 residues pruned to eliminate duplicates Z: 6 2.365 1.755 0.301 0.286 0.600 0.200 CB 0.982 6 residues pruned to eliminate duplicates Z: 19 25.189 1.993 0.895 0.850 0.944 0.556 CB 1.233 19 residues pruned to eliminate duplicates Z: 12 9.068 2.224 0.047 0.384 0.909 0.364 CB 1.462 12 residues pruned to eliminate duplicates Z: 9 4.928 1.768 0.593 0.239 0.750 0.500 CB 1.116 6 residues pruned to eliminate duplicates Z: 6 2.871 1.667 0.397 0.574 0.600 0.400 N 0.856 6 residues pruned to eliminate duplicates Z: 8 5.626 1.640 0.654 0.758 0.714 0.571 CB 0.872 6 residues pruned to eliminate duplicates Z: 11 7.660 1.834 0.199 0.464 0.800 0.600 CB 1.429 10 residues pruned to eliminate duplicates Z: 18 18.630 2.040 0.822 0.790 0.824 0.529 CB 1.144 18 residues pruned to eliminate duplicates Z: 8 6.407 1.819 0.289 0.837 0.857 0.857 CB 0.901 9 residues pruned to eliminate duplicates Z: 7 11.914 1.857 0.685 0.898 1.000 0.833 CB 1.112 Z: 8 6.416 1.834 0.144 0.581 0.857 0.714 N 1.247 7 residues pruned to eliminate duplicates Z: 8 4.902 1.724 0.568 0.341 0.714 0.429 CB 1.142 Z: 7 9.584 1.878 0.254 0.789 1.000 0.833 CA 1.289 8 residues pruned to eliminate duplicates 6 1.390 1.659 0.243 0.282 0.600 0.400 CB 0.642 ? Z: 17 14.382 1.969 0.308 0.758 0.875 0.438 CB 1.268 17 residues pruned to eliminate duplicates Z: 6 2.345 1.848 0.188 0.698 0.600 0.600 CB 0.665 6 residues pruned to eliminate duplicates Z: 6 4.040 1.451 0.974 0.249 0.800 0.200 CB 1.053 Z: 6 3.025 1.932 0.940 0.797 1.000 0.600 CB 0.278 Z: 15 22.018 2.176 0.442 0.822 0.929 0.643 CB 1.527 15 residues pruned to eliminate duplicates Z: 8 2.987 1.962 -0.026 0.488 0.857 0.714 CB 0.697 Z: 9 3.887 1.765 -0.075 0.489 0.875 0.625 N 0.973 9 residues pruned to eliminate duplicates Z: 7 6.285 1.939 0.944 0.462 0.667 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 8 4.092 1.495 0.804 0.277 0.857 0.571 N 0.861 Z: 6 4.459 1.509 0.133 0.605 0.800 0.400 CB 1.320 Z: 9 6.994 1.675 0.372 0.580 0.750 0.500 CB 1.328 7 residues pruned to eliminate duplicates Z: 7 11.485 2.133 0.394 0.827 1.000 0.833 CB 1.188 7 residues pruned to eliminate duplicates Z: 12 5.976 1.781 0.430 0.537 0.818 0.455 CB 0.834 Z: 12 8.911 1.935 0.505 0.776 0.818 0.364 CB 0.883 12 residues pruned to eliminate duplicates Z: 9 7.912 1.769 0.165 0.552 1.000 0.875 CB 1.290 Z: 6 8.384 2.056 0.486 0.783 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 15 14.961 2.004 0.628 0.837 0.714 0.357 CB 1.284 15 residues pruned to eliminate duplicates Z: 12 6.772 1.709 0.382 0.343 0.818 0.455 CB 1.253 Z: 8 7.059 1.794 0.283 0.440 1.000 0.429 CB 1.233 Z: 6 3.675 1.287 0.571 0.516 0.800 0.600 CB 1.000 Z: 7 6.577 1.569 0.585 0.542 0.833 0.667 CA 1.243 7 residues pruned to eliminate duplicates Z: 16 5.665 1.813 0.262 0.373 0.733 0.333 CB 0.999 19 residues pruned to eliminate duplicates Z: 6 3.754 1.462 0.134 0.464 1.000 0.600 CB 1.051 Z: 22 10.523 1.911 0.435 0.291 0.762 0.429 CA 1.391 22 residues pruned to eliminate duplicates Z: 6 2.158 2.042 0.350 0.476 1.000 0.600 CB 0.359 Z: 6 8.106 2.003 0.402 0.739 0.800 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 6 2.929 1.762 0.236 0.294 0.600 0.400 O 1.262 Z: 12 7.499 1.880 0.130 0.555 0.909 0.455 CB 1.110 12 residues pruned to eliminate duplicates Z: 11 15.229 2.025 0.527 0.374 1.000 0.600 CA 1.783 11 residues pruned to eliminate duplicates Z: 11 9.998 2.148 0.317 0.743 0.800 0.600 CB 1.124 11 residues pruned to eliminate duplicates Z: 7 3.223 1.547 0.246 0.406 0.833 0.333 CB 0.904 Z: 8 4.035 1.742 0.571 0.213 0.571 0.429 CB 1.368 8 residues pruned to eliminate duplicates Z: 9 9.981 2.024 0.599 0.799 0.875 0.500 CB 0.959 9 residues pruned to eliminate duplicates Z: 9 8.363 1.883 0.146 0.562 0.875 0.750 CA 1.475 6 residues pruned to eliminate duplicates Z: 14 18.091 2.152 0.484 0.648 0.846 0.385 CB 1.617 14 residues pruned to eliminate duplicates Z: 21 9.784 2.056 0.237 0.384 0.800 0.500 CB 1.216 7 residues pruned to eliminate duplicates Z: 13 16.993 1.912 0.667 0.837 0.917 0.917 CB 1.256 12 residues pruned to eliminate duplicates Z: 9 6.124 1.828 -0.014 0.548 0.875 0.875 CB 1.310 Z: 6 3.227 1.671 -0.125 0.494 1.000 0.600 N 0.993 Z: 10 14.376 2.095 0.582 0.729 0.778 0.667 CB 1.513 10 residues pruned to eliminate duplicates Z: 6 7.923 2.217 0.560 0.745 0.800 0.400 CB 1.029 5 residues pruned to eliminate duplicates Z: 9 6.550 1.815 0.113 0.696 0.875 0.750 N 1.096 7 residues pruned to eliminate duplicates Z: 6 6.911 1.609 0.197 0.764 1.000 0.600 N 1.270 Z: 6 3.190 1.327 0.361 0.569 1.000 0.400 CB 0.739 Z: 9 6.367 1.852 0.163 0.380 0.875 0.625 N 1.358 9 residues pruned to eliminate duplicates Z: 7 3.325 1.697 0.210 0.245 0.833 0.500 CB 1.065 7 residues pruned to eliminate duplicates Z: 9 6.526 1.823 0.136 0.509 0.875 0.500 CB 1.262 11 residues pruned to eliminate duplicates Z: 13 8.764 1.982 -0.018 0.763 0.917 0.500 CB 1.123 13 residues pruned to eliminate duplicates Z: 10 3.876 1.586 0.373 0.325 0.778 0.667 CB 0.925 Z: 6 6.003 2.068 0.369 0.879 1.000 0.800 CB 0.688 6 residues pruned to eliminate duplicates Z: 14 19.091 2.061 0.209 0.826 0.923 0.769 CB 1.735 15 residues pruned to eliminate duplicates Z: 10 2.378 1.510 0.136 0.208 0.667 0.333 CB 0.978 Z: 11 5.260 1.668 0.170 0.484 0.800 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 6 11.430 2.158 0.452 0.799 1.000 0.600 CB 1.256 6 residues pruned to eliminate duplicates Z: 7 5.996 2.048 0.861 0.774 0.667 0.667 CB 0.756 Z: 12 4.892 1.816 0.160 0.283 1.000 0.636 CB 0.894 Z: 6 6.456 1.731 0.466 0.508 0.800 0.600 CB 1.411 Z: 6 2.107 1.802 0.410 0.299 0.600 0.400 CA 0.774 Z: 13 10.411 1.550 0.587 0.766 0.833 0.500 CB 1.158 9 residues pruned to eliminate duplicates Z: 16 14.865 2.212 0.064 0.793 0.867 0.667 CB 1.456 16 residues pruned to eliminate duplicates Z: 18 10.390 1.708 0.467 0.367 0.824 0.294 N 1.408 18 residues pruned to eliminate duplicates Z: 6 2.956 1.281 0.454 0.441 0.800 0.400 CA 0.943 Z: 9 5.670 1.831 0.675 0.609 0.625 0.375 CB 0.943 9 residues pruned to eliminate duplicates Z: 13 15.420 2.006 0.358 0.814 0.917 0.750 CB 1.356 13 residues pruned to eliminate duplicates Z: 17 10.694 1.979 0.334 0.385 0.812 0.375 CB 1.408 18 residues pruned to eliminate duplicates Z: 6 4.545 2.085 -0.064 0.399 1.000 0.800 CA 1.159 6 residues pruned to eliminate duplicates Z: 8 11.068 1.821 0.495 0.576 1.000 0.429 CA 1.428 8 residues pruned to eliminate duplicates Z: 9 5.420 1.474 0.227 0.677 1.000 0.750 CB 0.900 9 residues pruned to eliminate duplicates Z: 7 9.475 2.168 -0.050 0.817 1.000 0.667 CB 1.426 7 residues pruned to eliminate duplicates Z: 12 12.480 1.921 0.740 0.834 0.818 0.727 CB 1.032 12 residues pruned to eliminate duplicates Z: 17 13.769 1.962 0.300 0.741 0.938 0.562 CB 1.160 17 residues pruned to eliminate duplicates Z: 10 9.041 1.716 0.538 0.679 0.778 0.556 CB 1.245 8 residues pruned to eliminate duplicates Z: 10 9.303 1.756 0.240 0.632 0.889 0.556 N 1.415 10 residues pruned to eliminate duplicates Z: 9 7.120 1.764 0.295 0.371 1.000 0.500 CB 1.265 19 residues pruned to eliminate duplicates 6 1.610 1.949 0.019 0.410 0.800 0.600 CB 0.498 ? Using tripeptides from previous cycle as seeds Z: 14 9.731 1.919 0.541 0.443 0.692 0.462 CB 1.399 11 residues pruned to eliminate duplicates Z: 9 13.275 1.800 0.561 0.703 1.000 0.625 N 1.388 Z: 10 8.825 1.791 0.412 0.504 0.889 0.667 CB 1.303 20 residues pruned to eliminate duplicates Z: 11 13.005 1.755 0.621 0.787 0.900 0.500 CB 1.248 10 residues pruned to eliminate duplicates Z: 11 11.688 1.800 0.631 0.747 0.800 0.500 CB 1.261 11 residues pruned to eliminate duplicates Z: 9 7.285 1.929 0.489 0.635 0.625 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 6 2.761 1.472 0.610 0.286 0.800 0.600 CB 0.829 Z: 17 18.602 2.029 0.336 0.843 1.000 0.625 CB 1.277 17 residues pruned to eliminate duplicates Z: 9 11.340 1.998 0.496 0.566 0.750 0.500 N 1.678 9 residues pruned to eliminate duplicates Z: 9 14.744 2.164 0.645 0.568 0.875 0.500 CB 1.567 10 residues pruned to eliminate duplicates Z: 9 14.580 1.872 0.582 0.775 0.875 0.750 CB 1.560 8 residues pruned to eliminate duplicates Z: 11 15.595 2.138 0.426 0.584 0.900 0.600 CB 1.658 11 residues pruned to eliminate duplicates Z: 14 13.061 1.971 0.539 0.457 0.846 0.385 CB 1.476 14 residues pruned to eliminate duplicates Z: 13 16.123 2.201 0.435 0.598 0.917 0.333 CB 1.464 13 residues pruned to eliminate duplicates Z: 13 19.530 2.274 0.423 0.641 1.000 0.667 CB 1.527 13 residues pruned to eliminate duplicates Z: 11 12.283 2.016 0.708 0.528 1.000 0.600 CB 1.098 11 residues pruned to eliminate duplicates Z: 14 20.500 2.264 0.323 0.721 1.000 0.769 CB 1.555 14 residues pruned to eliminate duplicates Z: 12 16.975 2.235 0.420 0.682 0.909 0.636 CB 1.501 12 residues pruned to eliminate duplicates Z: 12 15.790 2.269 0.172 0.682 0.909 0.455 CB 1.666 12 residues pruned to eliminate duplicates Z: 13 5.722 2.091 0.145 0.430 0.667 0.417 CB 1.113 13 residues pruned to eliminate duplicates Z: 14 14.523 2.082 0.440 0.758 0.846 0.615 CB 1.262 14 residues pruned to eliminate duplicates Z: 15 12.709 2.072 0.588 0.827 0.786 0.500 CB 0.990 15 residues pruned to eliminate duplicates Z: 10 6.947 2.073 0.312 0.354 0.778 0.333 CB 1.281 10 residues pruned to eliminate duplicates Z: 8 7.864 1.874 0.200 0.673 0.714 0.143 CB 1.578 7 residues pruned to eliminate duplicates Z: 16 18.569 1.849 0.652 0.721 0.933 0.467 CA 1.378 16 residues pruned to eliminate duplicates Z: 12 12.104 2.028 0.342 0.834 0.818 0.818 CB 1.229 14 residues pruned to eliminate duplicates Z: 13 14.895 1.900 0.479 0.821 0.833 0.583 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 19.284 1.950 0.583 0.817 0.917 0.667 CB 1.494 13 residues pruned to eliminate duplicates Z: 12 15.681 2.034 0.364 0.732 1.000 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 12 11.528 2.015 0.237 0.638 0.909 0.364 CB 1.349 12 residues pruned to eliminate duplicates Z: 15 11.791 1.846 0.367 0.541 0.786 0.500 CB 1.527 15 residues pruned to eliminate duplicates Z: 13 8.343 1.917 0.356 0.418 0.750 0.333 CB 1.346 13 residues pruned to eliminate duplicates Z: 12 10.145 2.059 0.453 0.493 0.818 0.545 CB 1.258 12 residues pruned to eliminate duplicates Z: 8 7.277 2.108 0.517 0.618 0.714 0.571 CB 1.077 8 residues pruned to eliminate duplicates Z: 12 11.447 1.817 0.586 0.486 0.909 0.364 CB 1.336 12 residues pruned to eliminate duplicates Z: 14 14.904 1.946 0.530 0.818 0.923 0.615 CB 1.140 14 residues pruned to eliminate duplicates Z: 14 14.384 1.930 0.536 0.754 0.846 0.462 CB 1.268 14 residues pruned to eliminate duplicates Z: 12 3.900 1.606 0.267 0.300 0.727 0.455 CA 0.993 12 residues pruned to eliminate duplicates Z: 12 4.644 1.554 0.406 0.252 0.727 0.182 CB 1.172 Z: 14 14.914 2.080 0.188 0.713 0.846 0.692 N 1.630 14 residues pruned to eliminate duplicates Z: 14 14.593 2.228 0.375 0.672 0.769 0.462 N 1.466 14 residues pruned to eliminate duplicates Z: 12 10.600 2.134 0.667 0.401 0.727 0.455 N 1.371 12 residues pruned to eliminate duplicates Z: 12 17.355 2.387 0.409 0.627 0.909 0.545 N 1.518 12 residues pruned to eliminate duplicates Z: 13 24.256 2.401 0.450 0.615 1.000 0.667 N 1.804 14 residues pruned to eliminate duplicates Z: 8 21.074 2.389 0.532 0.749 1.000 0.571 CB 1.742 8 residues pruned to eliminate duplicates Z: 13 16.947 2.273 0.578 0.665 0.833 0.583 CB 1.405 12 residues pruned to eliminate duplicates Z: 10 23.740 2.171 0.404 0.831 1.000 0.444 N 1.951 10 residues pruned to eliminate duplicates Z: 10 13.296 2.230 0.482 0.689 0.778 0.333 CB 1.450 10 residues pruned to eliminate duplicates Z: 11 11.710 2.041 0.481 0.673 0.800 0.500 CB 1.305 10 residues pruned to eliminate duplicates Z: 12 15.539 2.126 0.294 0.799 0.909 0.545 CB 1.441 12 residues pruned to eliminate duplicates Z: 11 14.794 2.131 0.387 0.826 0.900 0.600 N 1.327 11 residues pruned to eliminate duplicates Z: 12 12.073 2.167 0.413 0.801 1.000 0.455 CB 0.913 12 residues pruned to eliminate duplicates Z: 11 11.849 2.164 0.431 0.780 0.700 0.500 CB 1.350 11 residues pruned to eliminate duplicates Z: 13 15.778 2.173 0.526 0.722 0.917 0.667 CB 1.226 12 residues pruned to eliminate duplicates Z: 6 4.331 1.953 0.074 0.457 0.800 0.400 CB 1.206 6 residues pruned to eliminate duplicates Z: 11 7.839 1.855 0.256 0.484 0.800 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 7 5.832 1.799 0.174 0.443 1.000 0.500 CA 1.196 7 residues pruned to eliminate duplicates Z: 10 10.007 2.026 0.272 0.557 0.889 0.667 N 1.378 11 residues pruned to eliminate duplicates Z: 6 4.433 1.647 0.397 0.805 0.600 0.000 CB 1.100 6 residues pruned to eliminate duplicates Z: 6 5.110 1.740 0.746 0.428 0.600 0.400 CB 1.351 6 residues pruned to eliminate duplicates Z: 6 4.671 1.748 0.801 0.458 0.600 0.400 CB 1.155 6 residues pruned to eliminate duplicates Z: 7 4.570 1.674 0.716 0.326 0.667 0.333 N 1.179 6 residues pruned to eliminate duplicates Z: 7 3.981 1.892 0.314 0.408 0.667 0.333 CA 1.080 Z: 15 10.831 2.169 0.392 0.301 0.857 0.714 CA 1.397 20 residues pruned to eliminate duplicates Z: 6 7.576 2.229 0.625 0.380 0.800 0.400 CA 1.330 Z: 7 4.460 2.121 0.125 0.166 1.000 0.500 CA 1.146 3 residues pruned to eliminate duplicates Z: 14 17.732 2.201 0.345 0.711 0.923 0.769 CB 1.487 14 residues pruned to eliminate duplicates Z: 15 11.223 2.031 0.379 0.366 0.857 0.357 CB 1.443 15 residues pruned to eliminate duplicates Z: 12 4.897 2.069 0.113 0.281 0.636 0.455 CB 1.289 12 residues pruned to eliminate duplicates Z: 19 18.918 2.073 0.406 0.670 0.889 0.500 CA 1.471 19 residues pruned to eliminate duplicates Z: 19 23.942 2.149 0.438 0.747 0.889 0.667 CB 1.647 19 residues pruned to eliminate duplicates Z: 14 26.959 2.295 0.600 0.795 1.000 0.692 CA 1.572 14 residues pruned to eliminate duplicates Z: 19 21.221 2.111 0.348 0.659 0.944 0.611 N 1.605 19 residues pruned to eliminate duplicates Z: 19 24.871 2.107 0.511 0.750 0.944 0.667 CB 1.559 19 residues pruned to eliminate duplicates Z: 18 24.071 2.236 0.435 0.740 0.941 0.647 CB 1.559 18 residues pruned to eliminate duplicates Z: 37 22.477 2.121 0.390 0.486 0.833 0.472 CB 1.546 50 residues pruned to eliminate duplicates Z: 16 21.294 2.110 0.488 0.790 0.867 0.533 N 1.566 16 residues pruned to eliminate duplicates Z: 17 22.468 2.207 0.381 0.720 0.938 0.625 CB 1.611 17 residues pruned to eliminate duplicates Z: 18 24.936 2.250 0.450 0.772 0.882 0.706 CB 1.652 19 residues pruned to eliminate duplicates Z: 16 23.196 2.114 0.576 0.755 0.933 0.667 N 1.535 16 residues pruned to eliminate duplicates Z: 12 10.839 1.825 0.211 0.673 0.909 0.727 CB 1.387 11 residues pruned to eliminate duplicates Z: 8 8.849 1.908 0.378 0.665 0.857 0.571 CB 1.273 8 residues pruned to eliminate duplicates Z: 6 2.762 1.768 0.420 0.179 0.600 0.400 CA 1.208 Z: 7 15.027 2.076 0.483 0.750 1.000 0.833 CA 1.594 13 residues pruned to eliminate duplicates Z: 7 12.715 2.048 0.267 0.808 1.000 0.667 CA 1.529 7 residues pruned to eliminate duplicates Z: 13 8.687 1.895 0.401 0.338 0.833 0.583 CB 1.352 13 residues pruned to eliminate duplicates Z: 14 10.119 1.972 0.463 0.418 0.846 0.385 CB 1.253 14 residues pruned to eliminate duplicates Z: 9 10.876 2.035 0.673 0.375 0.875 0.250 CB 1.476 12 residues pruned to eliminate duplicates Z: 12 11.636 1.800 0.535 0.581 1.000 0.636 CA 1.175 16 residues pruned to eliminate duplicates Z: 7 13.965 2.310 0.639 0.700 0.833 0.333 CB 1.505 7 residues pruned to eliminate duplicates Z: 9 11.526 2.122 0.608 0.850 1.000 0.625 CB 0.885 7 residues pruned to eliminate duplicates Z: 6 13.237 2.441 0.479 0.809 1.000 0.200 CB 1.253 6 residues pruned to eliminate duplicates Z: 6 15.922 2.393 0.653 0.802 1.000 0.800 CB 1.382 8 residues pruned to eliminate duplicates Z: 10 9.068 1.619 0.240 0.783 1.000 0.333 CA 1.173 Z: 10 8.920 1.657 0.147 0.817 1.000 0.556 CB 1.188 10 residues pruned to eliminate duplicates Z: 10 8.570 1.619 0.525 0.694 0.889 0.444 CA 1.090 10 residues pruned to eliminate duplicates Z: 6 4.754 1.754 0.755 0.678 0.600 0.600 N 0.977 6 residues pruned to eliminate duplicates 6 1.502 1.230 0.399 0.437 0.800 0.400 CB 0.521 ? Z: 11 6.253 2.159 0.381 0.314 0.600 0.400 CB 1.357 10 residues pruned to eliminate duplicates Z: 19 19.657 2.058 0.730 0.807 0.889 0.389 CB 1.121 19 residues pruned to eliminate duplicates Z: 18 13.524 2.029 0.567 0.457 0.765 0.235 CB 1.410 18 residues pruned to eliminate duplicates Z: 15 15.102 2.017 0.498 0.612 0.786 0.214 CB 1.529 15 residues pruned to eliminate duplicates Z: 13 15.671 2.187 0.383 0.633 0.833 0.333 CB 1.584 14 residues pruned to eliminate duplicates Z: 16 26.164 2.177 0.868 0.837 0.867 0.533 CB 1.434 16 residues pruned to eliminate duplicates Z: 16 22.655 2.027 0.840 0.793 0.800 0.400 CA 1.517 16 residues pruned to eliminate duplicates Z: 16 14.597 2.044 0.449 0.547 0.800 0.400 CB 1.519 16 residues pruned to eliminate duplicates Z: 13 15.339 2.162 0.433 0.582 0.833 0.417 CB 1.585 13 residues pruned to eliminate duplicates Z: 11 10.999 2.226 0.398 0.621 0.600 0.300 CB 1.663 11 residues pruned to eliminate duplicates Z: 21 26.514 2.088 0.736 0.769 0.900 0.600 CB 1.432 21 residues pruned to eliminate duplicates Z: 17 25.838 2.143 0.880 0.733 0.875 0.438 CB 1.486 17 residues pruned to eliminate duplicates Z: 17 24.746 2.155 0.894 0.797 0.875 0.438 CB 1.336 17 residues pruned to eliminate duplicates Z: 11 10.287 1.923 0.470 0.566 0.800 0.500 CB 1.350 11 residues pruned to eliminate duplicates Z: 18 23.504 2.004 0.896 0.696 0.824 0.588 CB 1.524 18 residues pruned to eliminate duplicates Z: 17 20.176 2.144 0.646 0.769 0.812 0.500 CB 1.386 17 residues pruned to eliminate duplicates Z: 10 15.846 1.930 0.676 0.642 1.000 0.444 CB 1.429 10 residues pruned to eliminate duplicates Z: 19 20.794 1.915 1.038 0.608 0.889 0.389 CB 1.275 19 residues pruned to eliminate duplicates Z: 21 8.646 1.843 0.262 0.263 0.850 0.350 CB 1.281 21 residues pruned to eliminate duplicates Z: 19 10.627 2.104 0.230 0.452 0.722 0.278 CB 1.409 19 residues pruned to eliminate duplicates Z: 22 11.250 1.972 0.352 0.546 0.714 0.286 CB 1.232 22 residues pruned to eliminate duplicates Z: 20 11.091 2.078 0.394 0.438 0.737 0.368 CB 1.271 17 residues pruned to eliminate duplicates Z: 6 11.314 2.348 0.249 0.665 0.800 0.400 N 1.852 6 residues pruned to eliminate duplicates Z: 20 9.069 2.060 0.277 0.432 0.684 0.211 CB 1.241 20 residues pruned to eliminate duplicates Z: 21 11.098 2.089 0.373 0.426 0.700 0.350 CB 1.336 21 residues pruned to eliminate duplicates Z: 21 11.250 2.102 0.317 0.464 0.800 0.400 CB 1.178 21 residues pruned to eliminate duplicates Z: 8 3.875 1.948 0.356 0.453 0.714 0.000 CB 0.814 3 residues pruned to eliminate duplicates Z: 10 16.329 2.148 0.609 0.717 0.889 0.667 CA 1.456 10 residues pruned to eliminate duplicates Z: 6 4.663 1.807 0.148 0.368 1.000 0.800 CA 1.157 6 residues pruned to eliminate duplicates Z: 14 13.331 1.857 0.456 0.617 0.846 0.538 CA 1.446 14 residues pruned to eliminate duplicates Z: 11 18.290 2.090 0.451 0.769 1.000 0.600 CA 1.503 11 residues pruned to eliminate duplicates Z: 12 13.509 2.016 0.524 0.688 0.818 0.545 CA 1.363 12 residues pruned to eliminate duplicates Z: 15 14.842 1.924 0.562 0.609 0.929 0.500 CB 1.282 15 residues pruned to eliminate duplicates Z: 18 13.772 1.933 0.596 0.600 0.824 0.588 CB 1.196 18 residues pruned to eliminate duplicates Z: 13 18.803 2.087 0.926 0.803 0.750 0.667 CA 1.382 13 residues pruned to eliminate duplicates Z: 14 24.561 2.054 0.813 0.823 1.000 0.615 CB 1.382 14 residues pruned to eliminate duplicates Z: 14 22.045 2.065 0.764 0.768 0.923 0.846 CA 1.433 14 residues pruned to eliminate duplicates Z: 14 21.920 1.935 0.667 0.861 1.000 0.692 CB 1.386 14 residues pruned to eliminate duplicates Z: 6 2.779 1.620 1.234 0.419 0.600 0.600 CB 0.623 6 residues pruned to eliminate duplicates Z: 8 8.261 1.849 0.406 0.529 0.857 0.571 N 1.362 Z: 13 7.674 1.798 0.174 0.518 0.833 0.667 CB 1.237 29 residues pruned to eliminate duplicates 230 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 6 D: 17 E: 16 F: 18 G: 13 H: 39 I: 20 J: 7 K: 10 L: 20 M: 20 N: 25 CC for partial structure against native data = 16.07 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.703, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.818, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.885, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.879, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.872, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.865, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.859, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.854, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.850, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.845, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2071 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 442 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 16.176 2.144 0.245 0.834 0.875 0.875 N 1.837 B: 7 14.282 2.329 0.267 0.803 1.000 0.833 CB 1.517 7 residues pruned to eliminate duplicates C: 12 19.348 2.274 0.303 0.813 0.909 0.727 CB 1.650 6 residues pruned to eliminate duplicates D: 13 25.692 2.003 0.790 0.886 0.917 0.667 CB 1.628 E: 13 14.840 1.865 0.765 0.748 1.000 0.583 CB 1.043 13 residues pruned to eliminate duplicates F: 11 9.606 2.071 0.213 0.708 0.800 0.700 CB 1.252 11 residues pruned to eliminate duplicates G: 10 25.055 2.147 1.131 0.848 1.000 0.778 CB 1.354 H: 15 17.858 1.999 0.472 0.823 0.929 0.786 CB 1.321 I: 7 6.051 1.960 0.247 0.740 0.667 0.500 CA 1.222 7 residues pruned to eliminate duplicates J: 10 12.642 2.003 0.404 0.804 1.000 0.667 CB 1.148 10 residues pruned to eliminate duplicates K: 7 10.408 1.790 0.655 0.778 1.000 0.833 CB 1.123 L: 12 15.551 1.874 0.301 0.801 1.000 0.545 CB 1.478 16 residues pruned to eliminate duplicates M: 9 7.036 1.759 0.007 0.868 1.000 0.875 CB 1.026 N: 11 13.272 1.987 0.459 0.782 0.900 0.700 CB 1.255 11 residues pruned to eliminate duplicates O: 12 17.879 2.183 0.404 0.821 0.909 0.636 CB 1.465 14 residues pruned to eliminate duplicates P: 7 5.689 2.207 0.181 0.635 0.833 0.667 CB 0.942 Q: 8 4.747 1.603 0.305 0.258 0.857 0.429 N 1.320 R: 11 10.307 1.889 0.540 0.800 0.900 0.700 CB 0.957 11 residues pruned to eliminate duplicates S: 15 18.515 2.112 0.419 0.845 0.929 0.714 CB 1.322 15 residues pruned to eliminate duplicates T: 7 6.402 1.748 0.254 0.634 0.833 0.500 CB 1.262 U: 15 26.999 2.099 0.664 0.854 0.929 0.643 CB 1.643 13 residues pruned to eliminate duplicates V: 7 8.599 1.962 0.019 0.847 0.833 0.667 N 1.565 8 residues pruned to eliminate duplicates W: 9 9.820 1.729 0.657 0.739 0.750 0.375 CB 1.304 7 residues pruned to eliminate duplicates X: 8 10.553 1.902 0.416 0.559 0.857 0.714 CA 1.631 Y: 12 11.373 1.724 0.330 0.794 0.818 0.727 CB 1.412 Z: 6 11.431 2.329 0.568 0.815 1.000 0.400 CB 1.064 Z: 11 21.949 2.121 0.594 0.831 1.000 0.800 N 1.543 Z: 11 18.860 2.049 0.602 0.862 0.800 0.700 CB 1.667 11 residues pruned to eliminate duplicates Z: 14 18.044 2.117 0.435 0.860 0.923 0.692 CB 1.312 14 residues pruned to eliminate duplicates Z: 6 3.008 1.645 -0.230 0.429 0.800 0.600 N 1.429 Z: 6 9.077 1.925 0.255 0.736 1.000 0.800 CA 1.359 Z: 19 20.268 2.125 0.666 0.815 0.833 0.444 CB 1.232 19 residues pruned to eliminate duplicates Z: 9 14.584 1.795 0.683 0.843 0.875 0.500 CB 1.452 9 residues pruned to eliminate duplicates Z: 13 27.960 2.157 0.569 0.859 1.000 0.750 N 1.755 13 residues pruned to eliminate duplicates Z: 7 3.548 2.202 0.539 0.107 0.500 0.167 CA 1.408 Z: 6 3.318 1.902 0.230 0.238 0.600 0.400 O 1.432 Z: 12 24.509 2.283 0.461 0.848 1.000 0.818 CB 1.644 12 residues pruned to eliminate duplicates Z: 13 18.762 2.161 0.417 0.736 0.833 0.417 CB 1.716 13 residues pruned to eliminate duplicates Z: 11 20.921 2.054 0.677 0.898 0.900 0.800 CB 1.527 11 residues pruned to eliminate duplicates Z: 6 4.711 1.665 0.498 0.837 1.000 0.400 CB 0.632 Z: 15 7.703 2.234 -0.223 0.398 0.786 0.429 CB 1.682 7 residues pruned to eliminate duplicates Z: 6 7.889 1.608 0.711 0.843 1.000 0.600 CB 0.955 Z: 7 2.905 1.613 0.300 0.355 0.667 0.333 CB 0.992 Z: 6 3.083 1.771 0.892 0.295 0.600 0.400 CB 0.863 Z: 7 12.795 2.077 0.582 0.716 0.833 0.500 CA 1.569 Z: 8 19.549 2.377 0.579 0.864 1.000 0.714 CB 1.443 6 residues pruned to eliminate duplicates Z: 9 8.364 1.808 0.185 0.884 1.000 0.875 CB 0.998 8 residues pruned to eliminate duplicates Z: 6 8.330 2.024 1.186 0.773 1.000 0.600 CB 0.661 6 residues pruned to eliminate duplicates Z: 6 6.087 1.504 0.924 0.674 0.800 0.800 O 1.002 6 residues pruned to eliminate duplicates Z: 6 6.162 1.996 0.377 0.767 1.000 0.600 CB 0.791 Z: 9 7.580 1.773 -0.166 0.822 1.000 0.750 CB 1.371 9 residues pruned to eliminate duplicates Z: 8 6.150 1.787 0.113 0.455 1.000 0.143 CB 1.224 Z: 9 5.187 1.812 0.205 0.414 0.750 0.625 CB 1.226 Z: 7 2.158 1.485 -0.173 0.552 0.833 0.833 CB 0.819 Z: 8 3.203 1.833 -0.191 0.385 1.000 0.429 CB 0.922 Z: 7 5.173 1.918 -0.017 0.723 0.667 0.667 CB 1.374 7 residues pruned to eliminate duplicates Z: 21 8.044 1.916 0.352 0.409 0.650 0.350 CB 1.175 8 residues pruned to eliminate duplicates Z: 18 14.678 2.093 0.275 0.767 0.765 0.471 CB 1.377 18 residues pruned to eliminate duplicates Z: 14 21.490 1.970 0.941 0.803 0.923 0.538 CB 1.297 7 residues pruned to eliminate duplicates Z: 10 8.323 1.766 0.510 0.793 0.889 0.667 CB 0.905 Z: 6 8.821 1.988 0.170 0.811 1.000 0.800 CA 1.294 6 residues pruned to eliminate duplicates Z: 14 19.077 2.065 0.764 0.787 0.769 0.462 CB 1.467 14 residues pruned to eliminate duplicates Z: 8 5.439 1.759 0.283 0.471 1.000 0.571 CB 0.938 Z: 7 4.174 1.891 0.044 0.401 0.667 0.500 CA 1.438 Z: 10 15.355 1.974 0.628 0.833 0.889 0.556 CB 1.344 10 residues pruned to eliminate duplicates Z: 17 10.344 2.009 0.560 0.411 0.812 0.438 CB 1.115 12 residues pruned to eliminate duplicates Z: 15 12.448 1.949 0.332 0.806 0.857 0.786 CB 1.144 18 residues pruned to eliminate duplicates Z: 12 9.275 2.175 0.230 0.275 0.909 0.545 CB 1.484 21 residues pruned to eliminate duplicates Z: 6 4.294 1.650 0.050 0.622 0.800 0.600 N 1.234 Z: 8 5.385 1.889 -0.127 0.559 1.000 0.571 CB 1.165 Z: 9 6.728 1.717 0.451 0.807 0.875 0.750 CB 0.835 Z: 13 17.530 1.945 0.384 0.773 0.917 0.750 CA 1.611 9 residues pruned to eliminate duplicates Z: 6 4.418 1.824 0.214 0.610 0.800 0.600 N 1.005 6 residues pruned to eliminate duplicates Z: 6 7.405 1.747 1.082 0.513 0.600 0.600 N 1.498 Z: 7 4.344 1.897 0.617 0.642 0.500 0.500 N 1.012 7 residues pruned to eliminate duplicates Z: 11 9.530 2.402 0.030 0.362 0.900 0.500 CA 1.570 12 residues pruned to eliminate duplicates Z: 10 3.324 1.698 0.364 0.593 0.778 0.556 CB 0.563 10 residues pruned to eliminate duplicates Z: 15 8.625 1.968 0.209 0.393 0.714 0.571 CB 1.518 15 residues pruned to eliminate duplicates Z: 8 6.920 1.795 0.188 0.565 0.857 0.714 CA 1.344 7 residues pruned to eliminate duplicates Z: 14 18.045 1.922 0.345 0.793 0.923 0.615 CA 1.622 14 residues pruned to eliminate duplicates Z: 12 5.348 1.708 0.145 0.345 0.727 0.636 CB 1.343 12 residues pruned to eliminate duplicates Z: 7 13.369 2.297 0.383 0.772 0.833 0.667 CB 1.621 7 residues pruned to eliminate duplicates Z: 10 12.097 2.064 1.009 0.859 1.000 0.444 CB 0.716 10 residues pruned to eliminate duplicates Z: 9 9.016 1.931 0.181 0.455 0.875 0.500 CA 1.672 8 residues pruned to eliminate duplicates Z: 11 11.268 1.983 0.137 0.732 0.900 0.600 CB 1.426 11 residues pruned to eliminate duplicates Z: 15 11.074 1.869 0.423 0.425 0.929 0.500 CB 1.295 8 residues pruned to eliminate duplicates Z: 6 10.803 2.005 0.152 0.837 1.000 1.000 CA 1.564 Z: 9 6.168 2.001 0.017 0.711 0.750 0.625 CB 1.180 9 residues pruned to eliminate duplicates Z: 10 4.279 1.509 0.294 0.343 0.778 0.667 N 1.115 8 residues pruned to eliminate duplicates Z: 15 16.698 2.076 0.309 0.857 0.786 0.429 CB 1.541 15 residues pruned to eliminate duplicates Z: 7 13.272 2.111 0.411 0.729 1.000 0.833 CA 1.481 16 residues pruned to eliminate duplicates Z: 7 3.297 1.892 0.203 0.351 1.000 0.833 CB 0.695 Z: 8 7.531 1.865 0.008 0.607 1.000 0.714 CB 1.368 7 residues pruned to eliminate duplicates Z: 16 19.820 2.073 0.279 0.858 1.000 0.667 CB 1.421 16 residues pruned to eliminate duplicates Z: 7 6.343 2.003 0.391 0.391 0.667 0.667 CA 1.565 Z: 7 9.538 2.206 0.250 0.410 1.000 0.500 CA 1.552 7 residues pruned to eliminate duplicates Z: 8 6.919 1.890 0.400 0.282 0.857 0.286 CA 1.475 8 residues pruned to eliminate duplicates Z: 13 5.281 1.759 -0.057 0.348 0.917 0.417 CB 1.182 Z: 21 11.980 2.013 0.426 0.343 0.800 0.350 CB 1.385 14 residues pruned to eliminate duplicates Z: 14 15.373 2.132 0.093 0.778 0.846 0.692 CA 1.691 14 residues pruned to eliminate duplicates Z: 15 8.977 1.998 0.136 0.740 0.857 0.500 CB 0.995 15 residues pruned to eliminate duplicates Z: 6 3.078 1.755 -0.176 0.321 1.000 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 17 15.320 1.872 0.496 0.757 0.938 0.625 CB 1.160 16 residues pruned to eliminate duplicates Z: 12 8.103 1.969 0.268 0.698 0.727 0.455 CB 1.123 12 residues pruned to eliminate duplicates Z: 10 6.449 1.762 0.565 0.487 0.778 0.556 N 1.015 10 residues pruned to eliminate duplicates 6 1.606 1.699 0.250 0.454 0.600 0.600 CB 0.591 ? Z: 7 9.202 2.142 0.186 0.795 0.833 0.833 CB 1.370 7 residues pruned to eliminate duplicates Z: 10 14.540 2.166 0.474 0.853 1.000 0.889 CB 1.123 9 residues pruned to eliminate duplicates Z: 10 8.068 1.850 0.645 0.365 0.778 0.556 N 1.313 10 residues pruned to eliminate duplicates Z: 6 4.138 1.626 0.401 0.577 0.800 0.600 CB 0.942 Z: 7 7.499 1.688 0.407 0.717 1.000 0.500 CB 1.059 Z: 6 2.670 1.790 -0.078 0.523 1.000 0.400 CB 0.707 Z: 14 15.859 2.108 0.393 0.777 0.846 0.462 CB 1.387 14 residues pruned to eliminate duplicates Z: 9 4.588 1.743 0.345 0.232 0.625 0.375 N 1.511 Z: 13 8.783 1.598 0.619 0.746 0.833 0.417 CB 0.944 13 residues pruned to eliminate duplicates Z: 11 3.903 1.621 0.019 0.429 0.900 0.700 CB 0.895 Z: 6 6.855 1.880 0.813 0.836 1.000 0.800 CB 0.674 Z: 17 19.769 2.058 0.621 0.840 0.812 0.500 CB 1.361 17 residues pruned to eliminate duplicates Z: 12 7.679 1.755 0.522 0.370 0.909 0.455 CB 1.097 Z: 21 9.265 2.020 0.261 0.287 0.800 0.400 CB 1.291 21 residues pruned to eliminate duplicates Z: 8 3.348 1.729 -0.146 0.457 0.857 0.429 CB 1.045 8 residues pruned to eliminate duplicates Z: 9 17.315 2.153 0.671 0.803 1.000 0.750 CB 1.306 9 residues pruned to eliminate duplicates Z: 13 5.307 1.684 0.417 0.429 0.750 0.500 CB 0.921 Z: 7 5.035 2.107 0.250 0.301 0.833 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 9.952 1.640 0.934 0.714 1.000 0.800 N 1.155 Z: 8 5.872 1.572 0.444 0.490 1.000 0.571 CB 0.988 Z: 8 11.602 1.948 0.640 0.872 0.714 0.571 CA 1.401 8 residues pruned to eliminate duplicates Z: 9 3.779 1.775 0.155 0.549 0.500 0.375 CB 1.242 9 residues pruned to eliminate duplicates Z: 8 6.683 1.549 0.571 0.606 0.857 0.429 CB 1.095 Z: 8 6.770 2.037 -0.062 0.450 0.857 0.571 N 1.644 5 residues pruned to eliminate duplicates Z: 7 11.781 2.384 0.265 0.858 0.833 0.167 CB 1.409 7 residues pruned to eliminate duplicates Z: 15 5.110 1.649 0.215 0.323 0.786 0.500 N 1.054 7 residues pruned to eliminate duplicates Z: 12 5.453 1.691 0.374 0.566 0.636 0.364 CB 1.043 12 residues pruned to eliminate duplicates Z: 10 6.980 1.768 0.223 0.432 0.889 0.444 CB 1.299 10 residues pruned to eliminate duplicates Z: 10 9.607 1.691 0.330 0.739 0.889 0.778 CB 1.292 11 residues pruned to eliminate duplicates Z: 20 8.869 1.930 0.331 0.257 0.684 0.421 N 1.530 11 residues pruned to eliminate duplicates Z: 9 3.948 1.627 0.588 0.328 0.750 0.500 CB 0.870 Z: 15 27.059 2.184 0.567 0.926 0.929 0.643 CB 1.596 15 residues pruned to eliminate duplicates Z: 8 4.208 1.756 0.308 0.214 0.714 0.714 C 1.357 Z: 7 9.984 1.798 0.093 0.762 1.000 1.000 CA 1.644 22 residues pruned to eliminate duplicates Z: 14 10.054 1.913 0.448 0.600 0.769 0.462 CB 1.190 14 residues pruned to eliminate duplicates Z: 6 2.927 1.589 -0.011 0.423 1.000 0.600 CB 0.903 Z: 6 4.830 1.496 1.040 0.503 0.800 0.400 CB 0.882 Z: 15 4.474 1.621 0.106 0.333 0.714 0.571 N 1.120 9 residues pruned to eliminate duplicates Z: 7 4.790 1.801 0.632 0.461 1.000 0.667 CB 0.693 7 residues pruned to eliminate duplicates Z: 10 4.832 2.405 -0.228 0.166 0.778 0.444 CA 1.675 10 residues pruned to eliminate duplicates Z: 16 7.592 1.668 0.070 0.532 0.867 0.867 CB 1.228 16 residues pruned to eliminate duplicates Z: 7 5.837 1.677 0.327 0.532 0.833 0.667 N 1.245 7 residues pruned to eliminate duplicates Z: 9 7.638 1.730 0.241 0.709 0.875 0.875 CB 1.189 9 residues pruned to eliminate duplicates Z: 7 3.777 2.033 0.440 0.841 0.833 0.833 CB 0.471 Z: 7 3.996 1.442 0.856 0.320 0.833 0.500 N 0.892 6 1.302 1.732 0.006 0.226 0.400 0.200 CB 1.150 ? Z: 7 2.542 1.346 -0.186 0.500 0.833 0.333 CB 1.137 Z: 13 22.762 2.020 0.715 0.808 1.000 0.833 CB 1.451 13 residues pruned to eliminate duplicates Z: 9 4.548 1.557 0.536 0.397 0.750 0.375 CA 1.000 Z: 17 12.711 1.841 0.261 0.806 0.938 0.875 CB 1.118 17 residues pruned to eliminate duplicates Z: 6 2.885 1.596 0.444 0.291 1.000 0.400 CB 0.708 Z: 19 17.505 2.054 0.542 0.789 0.833 0.444 CB 1.213 19 residues pruned to eliminate duplicates Z: 15 16.192 2.005 0.522 0.751 0.857 0.500 CB 1.322 15 residues pruned to eliminate duplicates Z: 13 10.337 1.999 0.252 0.535 0.917 0.333 CB 1.256 13 residues pruned to eliminate duplicates Z: 7 3.232 1.867 0.152 0.165 0.667 0.167 CB 1.385 8 1.714 1.612 -0.053 0.159 0.571 0.429 O 1.128 ? Z: 7 3.360 1.278 0.409 0.356 0.833 0.667 O 1.067 Z: 8 10.229 1.777 0.593 0.778 0.857 0.571 O 1.247 8 residues pruned to eliminate duplicates Z: 8 3.873 1.590 0.593 0.701 0.714 0.571 CB 0.674 Z: 9 2.724 1.345 0.523 0.192 0.750 0.500 CB 0.907 Z: 10 5.694 1.638 0.093 0.575 0.889 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 6 3.052 1.572 0.182 0.313 0.800 0.400 N 1.130 Z: 6 2.231 1.372 0.796 0.649 0.600 0.400 CB 0.587 Z: 7 8.516 1.820 0.740 0.679 0.667 0.667 O 1.397 7 residues pruned to eliminate duplicates Z: 18 8.662 1.820 0.192 0.343 0.882 0.529 CB 1.302 11 residues pruned to eliminate duplicates Z: 12 2.998 1.536 0.283 0.358 0.818 0.455 CB 0.653 12 residues pruned to eliminate duplicates Z: 15 10.237 1.897 0.576 0.491 0.571 0.357 N 1.616 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.180 2.078 0.152 0.575 0.800 0.400 CB 1.560 Z: 7 2.272 1.280 0.163 0.380 0.833 0.667 CB 0.849 Z: 8 16.791 2.054 0.685 0.801 0.857 0.857 CB 1.643 8 residues pruned to eliminate duplicates Z: 10 7.257 2.079 0.262 0.476 0.778 0.444 CB 1.215 10 residues pruned to eliminate duplicates Z: 8 6.420 2.053 0.332 0.343 0.714 0.571 CB 1.474 8 residues pruned to eliminate duplicates Z: 10 10.029 1.963 0.609 0.621 0.889 0.667 CB 1.062 10 residues pruned to eliminate duplicates Z: 14 9.294 1.958 0.372 0.523 0.692 0.462 CB 1.354 14 residues pruned to eliminate duplicates Z: 8 13.648 2.009 0.480 0.692 1.000 1.000 CB 1.455 8 residues pruned to eliminate duplicates Z: 9 9.685 2.020 0.431 0.663 0.875 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 14 8.686 1.822 0.330 0.411 0.846 0.462 CB 1.289 14 residues pruned to eliminate duplicates Z: 14 9.993 2.001 0.564 0.613 0.615 0.462 CB 1.293 14 residues pruned to eliminate duplicates Z: 8 8.549 1.888 0.750 0.511 0.857 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 15 8.594 1.978 0.365 0.556 0.786 0.643 CB 1.025 15 residues pruned to eliminate duplicates Z: 16 10.577 1.920 0.454 0.645 0.800 0.667 CB 1.068 16 residues pruned to eliminate duplicates Z: 9 7.538 1.802 0.446 0.745 0.875 0.750 CB 0.939 9 residues pruned to eliminate duplicates Z: 11 7.739 1.752 0.662 0.600 0.800 0.500 CB 0.955 11 residues pruned to eliminate duplicates Z: 9 11.605 1.768 0.762 0.866 1.000 1.000 CB 0.964 8 residues pruned to eliminate duplicates Z: 16 18.169 1.978 0.585 0.725 0.867 0.533 CB 1.409 16 residues pruned to eliminate duplicates Z: 10 4.610 1.684 0.734 0.060 0.778 0.222 CA 1.207 10 residues pruned to eliminate duplicates Z: 12 19.502 2.127 0.698 0.584 1.000 0.364 CB 1.502 13 residues pruned to eliminate duplicates Z: 14 20.415 2.117 0.460 0.832 0.846 0.538 CB 1.626 14 residues pruned to eliminate duplicates Z: 14 20.500 2.097 0.467 0.808 1.000 0.615 CB 1.413 14 residues pruned to eliminate duplicates Z: 18 9.683 1.917 0.236 0.409 0.824 0.412 CB 1.324 18 residues pruned to eliminate duplicates Z: 13 13.532 2.112 0.303 0.642 0.833 0.500 CB 1.491 13 residues pruned to eliminate duplicates Z: 13 11.757 2.122 0.249 0.572 0.917 0.583 CB 1.303 13 residues pruned to eliminate duplicates Z: 12 12.846 2.230 0.334 0.683 0.909 0.636 CB 1.210 12 residues pruned to eliminate duplicates Z: 16 17.110 1.999 0.461 0.745 0.867 0.467 CB 1.402 16 residues pruned to eliminate duplicates Z: 12 6.994 1.886 0.718 0.418 0.545 0.455 N 1.299 12 residues pruned to eliminate duplicates Z: 20 13.253 1.868 0.416 0.568 0.842 0.579 CB 1.278 20 residues pruned to eliminate duplicates Z: 15 18.184 2.095 0.619 0.794 0.857 0.714 CB 1.292 15 residues pruned to eliminate duplicates Z: 15 21.430 2.128 0.486 0.822 0.929 0.643 CB 1.475 15 residues pruned to eliminate duplicates Z: 13 17.881 2.329 0.128 0.789 0.917 0.417 N 1.663 13 residues pruned to eliminate duplicates Z: 9 9.249 2.346 0.371 0.509 0.625 0.375 CB 1.612 9 residues pruned to eliminate duplicates Z: 7 14.520 2.384 0.746 0.680 0.833 0.333 CB 1.447 7 residues pruned to eliminate duplicates Z: 13 17.028 2.238 0.793 0.697 0.750 0.500 N 1.365 13 residues pruned to eliminate duplicates Z: 12 14.929 2.290 0.646 0.596 0.727 0.455 N 1.498 12 residues pruned to eliminate duplicates Z: 13 12.568 2.237 0.699 0.623 0.667 0.417 N 1.276 13 residues pruned to eliminate duplicates Z: 14 18.025 2.221 0.360 0.680 0.923 0.462 CB 1.520 14 residues pruned to eliminate duplicates Z: 8 11.446 2.358 0.449 0.522 0.857 0.857 CB 1.446 8 residues pruned to eliminate duplicates Z: 9 16.513 2.295 0.463 0.668 0.875 0.625 CB 1.702 10 residues pruned to eliminate duplicates Z: 13 12.715 1.972 0.431 0.777 0.833 0.583 CB 1.223 13 residues pruned to eliminate duplicates Z: 15 11.258 1.960 0.528 0.653 0.786 0.214 CB 1.109 11 residues pruned to eliminate duplicates Z: 12 11.681 2.044 0.486 0.717 0.727 0.455 CB 1.310 12 residues pruned to eliminate duplicates Z: 6 3.707 1.732 0.330 0.727 0.800 0.400 N 0.733 6 residues pruned to eliminate duplicates Z: 10 6.895 1.944 0.447 0.618 0.667 0.556 N 1.096 11 residues pruned to eliminate duplicates Z: 10 16.189 2.190 0.369 0.776 0.889 0.556 CB 1.588 10 residues pruned to eliminate duplicates Z: 15 10.304 2.041 0.422 0.508 0.714 0.500 CB 1.318 15 residues pruned to eliminate duplicates Z: 11 7.919 1.813 0.239 0.508 0.900 0.700 N 1.229 19 residues pruned to eliminate duplicates Z: 6 3.267 1.851 0.056 0.489 0.600 0.600 CA 1.259 6 residues pruned to eliminate duplicates Z: 11 6.055 1.736 0.144 0.473 0.900 0.600 N 1.102 11 residues pruned to eliminate duplicates Z: 11 5.955 1.863 0.194 0.386 0.800 0.500 N 1.193 12 residues pruned to eliminate duplicates Z: 6 7.414 1.861 0.674 0.437 0.800 0.200 CB 1.420 6 residues pruned to eliminate duplicates Z: 6 7.315 1.809 0.468 0.727 0.800 0.400 O 1.255 6 residues pruned to eliminate duplicates Z: 10 5.123 1.756 0.561 0.348 0.667 0.111 CB 1.101 10 residues pruned to eliminate duplicates Z: 6 3.710 1.772 0.334 0.454 0.600 0.600 CB 1.226 6 residues pruned to eliminate duplicates Z: 18 7.097 1.905 0.335 0.300 0.647 0.294 CB 1.308 18 residues pruned to eliminate duplicates Z: 19 9.985 2.183 0.146 0.413 0.722 0.444 CB 1.426 18 residues pruned to eliminate duplicates Z: 6 2.006 1.993 0.242 0.257 0.600 0.400 CA 0.798 6 residues pruned to eliminate duplicates Z: 19 10.550 2.188 0.189 0.350 0.778 0.611 CB 1.446 19 residues pruned to eliminate duplicates Z: 12 5.381 2.344 -0.143 0.199 0.727 0.182 CA 1.589 12 residues pruned to eliminate duplicates Z: 24 13.702 2.070 0.191 0.375 0.826 0.478 CA 1.604 21 residues pruned to eliminate duplicates Z: 6 7.779 1.884 0.464 0.353 1.000 0.800 CB 1.478 7 residues pruned to eliminate duplicates Z: 16 17.579 1.957 0.369 0.774 1.000 0.667 N 1.330 19 residues pruned to eliminate duplicates Z: 15 25.319 2.146 0.448 0.802 1.000 0.714 N 1.673 15 residues pruned to eliminate duplicates Z: 15 6.634 1.866 0.288 0.393 0.714 0.429 CB 1.157 13 residues pruned to eliminate duplicates Z: 16 23.811 2.014 0.616 0.782 0.933 0.733 N 1.578 18 residues pruned to eliminate duplicates Z: 15 26.195 2.126 0.810 0.820 0.929 0.643 CB 1.485 15 residues pruned to eliminate duplicates Z: 18 22.117 2.054 0.588 0.722 0.882 0.529 CB 1.525 16 residues pruned to eliminate duplicates Z: 15 24.326 2.184 0.413 0.855 0.929 0.714 CB 1.674 15 residues pruned to eliminate duplicates Z: 25 19.287 2.096 0.370 0.601 0.833 0.500 CB 1.494 23 residues pruned to eliminate duplicates Z: 12 14.115 1.985 0.624 0.846 0.818 0.636 N 1.199 12 residues pruned to eliminate duplicates Z: 10 13.117 2.185 0.451 0.814 0.778 0.778 N 1.349 10 residues pruned to eliminate duplicates Z: 12 12.025 1.961 0.551 0.644 0.727 0.636 CB 1.433 12 residues pruned to eliminate duplicates Z: 12 14.382 2.017 0.471 0.746 0.818 0.727 N 1.434 12 residues pruned to eliminate duplicates Z: 11 14.186 2.051 0.513 0.747 0.800 0.700 N 1.449 11 residues pruned to eliminate duplicates Z: 11 16.483 2.021 0.614 0.721 0.900 0.500 N 1.454 11 residues pruned to eliminate duplicates Z: 6 6.940 2.100 -0.016 0.663 1.000 0.600 CA 1.292 Z: 7 8.218 2.017 0.056 0.784 1.000 0.667 CA 1.228 6 residues pruned to eliminate duplicates Z: 7 8.675 2.001 0.152 0.666 1.000 0.833 CA 1.318 7 residues pruned to eliminate duplicates Z: 16 8.509 2.041 0.175 0.396 0.733 0.333 CB 1.395 22 residues pruned to eliminate duplicates Z: 8 10.807 1.945 0.629 0.705 0.857 0.714 CA 1.249 8 residues pruned to eliminate duplicates Z: 15 12.119 1.993 0.290 0.528 0.929 0.714 CB 1.319 22 residues pruned to eliminate duplicates Z: 8 8.786 1.854 0.781 0.794 0.857 0.714 CA 0.906 8 residues pruned to eliminate duplicates Z: 12 12.398 2.105 0.314 0.434 0.909 0.455 CA 1.593 12 residues pruned to eliminate duplicates Z: 8 6.286 1.867 0.143 0.822 0.857 0.857 CA 0.982 8 residues pruned to eliminate duplicates Z: 13 11.171 2.002 0.429 0.406 0.917 0.833 CB 1.357 13 residues pruned to eliminate duplicates Z: 16 10.569 2.034 0.227 0.428 0.867 0.400 CA 1.360 16 residues pruned to eliminate duplicates Z: 16 14.532 2.071 0.254 0.544 0.933 0.533 CB 1.483 17 residues pruned to eliminate duplicates Z: 6 3.689 1.727 0.135 0.413 0.800 0.200 CB 1.152 6 residues pruned to eliminate duplicates Z: 9 4.599 1.877 0.339 0.192 0.750 0.250 CB 1.245 9 residues pruned to eliminate duplicates Z: 11 9.038 2.059 0.236 0.507 0.700 0.600 CA 1.593 10 residues pruned to eliminate duplicates Z: 6 8.541 1.703 0.656 0.683 1.000 0.600 CB 1.145 5 residues pruned to eliminate duplicates Z: 8 13.581 2.271 0.663 0.744 0.857 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 6 15.554 2.401 0.748 0.634 1.000 0.000 N 1.461 6 residues pruned to eliminate duplicates Z: 8 12.733 2.357 0.475 0.627 0.857 0.429 CB 1.433 8 residues pruned to eliminate duplicates Z: 9 8.565 2.287 0.389 0.667 0.625 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 9 14.348 2.334 0.413 0.734 1.000 0.750 CB 1.247 9 residues pruned to eliminate duplicates Z: 7 5.753 1.632 0.502 0.519 0.833 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 11 5.616 1.686 0.541 0.435 0.800 0.400 CB 0.914 7 residues pruned to eliminate duplicates Z: 9 8.352 1.820 0.245 0.629 0.875 0.500 CB 1.319 11 residues pruned to eliminate duplicates Z: 8 5.352 1.903 0.059 0.709 1.000 0.714 CB 0.830 8 residues pruned to eliminate duplicates Z: 9 8.524 1.828 0.186 0.722 1.000 0.375 CB 1.137 9 residues pruned to eliminate duplicates Z: 10 6.178 1.659 0.091 0.786 0.889 0.444 CB 0.996 10 residues pruned to eliminate duplicates Z: 6 3.132 1.694 0.160 0.651 0.800 0.400 CB 0.774 6 residues pruned to eliminate duplicates Z: 11 10.714 1.997 0.425 0.456 0.900 0.300 N 1.384 11 residues pruned to eliminate duplicates Z: 8 5.479 1.747 0.550 0.471 1.000 0.143 CB 0.787 Z: 14 14.474 2.106 0.626 0.583 0.769 0.462 CB 1.408 22 residues pruned to eliminate duplicates Z: 14 17.858 2.000 0.777 0.747 0.692 0.385 CB 1.615 14 residues pruned to eliminate duplicates Z: 14 16.255 2.055 0.540 0.551 0.846 0.538 CB 1.602 14 residues pruned to eliminate duplicates Z: 12 18.482 2.112 0.697 0.585 0.909 0.545 CB 1.575 11 residues pruned to eliminate duplicates Z: 10 14.495 1.967 0.740 0.676 0.889 0.222 CA 1.350 10 residues pruned to eliminate duplicates Z: 17 17.422 2.054 0.490 0.471 0.938 0.562 CA 1.564 17 residues pruned to eliminate duplicates Z: 15 17.283 2.017 0.383 0.691 0.857 0.357 CB 1.622 15 residues pruned to eliminate duplicates Z: 17 19.898 2.054 0.781 0.556 0.812 0.250 CB 1.585 17 residues pruned to eliminate duplicates Z: 14 19.392 2.105 0.863 0.640 0.769 0.462 CB 1.564 14 residues pruned to eliminate duplicates Z: 16 12.538 1.908 0.643 0.593 0.667 0.267 CB 1.417 16 residues pruned to eliminate duplicates Z: 18 26.821 2.158 0.777 0.692 0.882 0.588 CB 1.613 18 residues pruned to eliminate duplicates Z: 11 18.366 2.113 1.262 0.666 0.900 0.700 CB 1.158 11 residues pruned to eliminate duplicates Z: 17 13.813 1.992 0.773 0.431 0.750 0.500 N 1.400 17 residues pruned to eliminate duplicates Z: 17 17.432 2.113 0.902 0.718 0.750 0.375 CB 1.187 17 residues pruned to eliminate duplicates Z: 18 18.334 2.114 0.704 0.655 0.824 0.353 CB 1.297 18 residues pruned to eliminate duplicates Z: 19 23.793 1.992 0.894 0.684 0.889 0.500 CB 1.412 19 residues pruned to eliminate duplicates Z: 20 9.738 2.020 0.280 0.360 0.684 0.158 CB 1.468 33 residues pruned to eliminate duplicates Z: 21 10.348 2.054 0.235 0.400 0.700 0.250 CB 1.449 21 residues pruned to eliminate duplicates Z: 17 9.968 1.996 0.425 0.401 0.688 0.250 CB 1.414 17 residues pruned to eliminate duplicates Z: 20 8.401 2.039 0.142 0.318 0.684 0.158 CB 1.479 20 residues pruned to eliminate duplicates Z: 20 11.985 2.041 0.324 0.428 0.842 0.368 CB 1.303 20 residues pruned to eliminate duplicates Z: 21 9.088 2.074 0.235 0.344 0.750 0.300 CB 1.253 21 residues pruned to eliminate duplicates Z: 10 4.576 1.619 0.384 0.462 0.667 0.556 N 1.061 10 residues pruned to eliminate duplicates Z: 19 7.510 2.024 0.196 0.276 0.722 0.389 CB 1.304 19 residues pruned to eliminate duplicates Z: 20 7.964 2.045 0.419 0.244 0.684 0.211 CB 1.237 20 residues pruned to eliminate duplicates Z: 20 10.723 2.064 0.280 0.356 0.789 0.316 CB 1.377 20 residues pruned to eliminate duplicates Z: 22 7.880 1.931 0.176 0.358 0.714 0.333 CB 1.235 22 residues pruned to eliminate duplicates Z: 7 5.352 1.969 0.057 0.432 0.833 0.500 N 1.352 Z: 20 11.015 2.081 0.339 0.409 0.684 0.421 CB 1.458 29 residues pruned to eliminate duplicates Z: 6 3.689 1.405 0.499 0.367 1.000 0.600 N 0.904 6 residues pruned to eliminate duplicates Z: 9 11.326 2.018 0.313 0.602 0.875 0.625 CB 1.567 8 residues pruned to eliminate duplicates Z: 10 10.912 1.928 0.165 0.733 0.889 0.556 CB 1.477 10 residues pruned to eliminate duplicates Z: 9 12.853 2.128 0.419 0.557 0.875 0.625 CB 1.628 10 residues pruned to eliminate duplicates Z: 10 14.379 1.900 0.622 0.750 0.889 0.444 CB 1.400 9 residues pruned to eliminate duplicates Z: 11 14.347 1.893 0.461 0.838 0.800 0.700 CB 1.532 11 residues pruned to eliminate duplicates Z: 9 12.579 2.009 0.409 0.560 0.875 0.625 CB 1.694 10 residues pruned to eliminate duplicates Z: 12 12.044 1.809 0.425 0.750 0.818 0.727 CB 1.377 12 residues pruned to eliminate duplicates Z: 11 10.239 1.793 0.602 0.601 0.700 0.400 CB 1.463 11 residues pruned to eliminate duplicates Z: 19 9.512 1.886 0.400 0.375 0.722 0.444 N 1.344 17 residues pruned to eliminate duplicates Z: 11 8.486 1.798 0.272 0.501 0.800 0.600 O 1.465 11 residues pruned to eliminate duplicates Z: 14 7.694 1.954 0.214 0.469 0.615 0.462 N 1.508 14 residues pruned to eliminate duplicates Z: 8 2.762 1.839 0.101 0.328 0.714 0.286 CB 0.872 8 residues pruned to eliminate duplicates Z: 8 8.241 1.927 0.189 0.612 1.000 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 15 17.183 1.917 0.569 0.699 0.929 0.571 CB 1.371 15 residues pruned to eliminate duplicates Z: 11 16.810 1.975 0.506 0.551 1.000 0.600 CB 1.700 11 residues pruned to eliminate duplicates Z: 12 14.744 1.954 0.388 0.525 1.000 0.545 CB 1.598 12 residues pruned to eliminate duplicates Z: 12 9.516 1.769 0.474 0.579 0.818 0.636 CB 1.246 12 residues pruned to eliminate duplicates Z: 13 7.626 1.797 0.349 0.408 0.917 0.583 CB 1.092 13 residues pruned to eliminate duplicates Z: 21 15.292 2.041 0.474 0.507 0.750 0.450 CB 1.505 34 residues pruned to eliminate duplicates Z: 14 8.984 1.856 0.268 0.507 0.923 0.538 CB 1.139 14 residues pruned to eliminate duplicates Z: 9 10.039 1.935 0.820 0.578 0.750 0.375 CB 1.246 9 residues pruned to eliminate duplicates 219 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 22 E: 18 F: 14 G: 18 H: 15 I: 42 J: 20 K: 9 L: 20 M: 20 CC for partial structure against native data = 15.65 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.730, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.840, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.900, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.888, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.879, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.870, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.862, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.854, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.848, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.842, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2098 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 435 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 20.944 2.180 0.222 0.891 1.000 0.833 N 1.632 B: 7 4.053 1.924 0.238 0.751 0.667 0.333 CB 0.833 C: 9 15.419 2.135 0.476 0.863 1.000 0.625 CB 1.268 D: 13 18.275 2.112 0.276 0.863 0.917 0.500 CB 1.567 13 residues pruned to eliminate duplicates E: 17 9.655 2.196 -0.014 0.363 0.938 0.688 CA 1.379 F: 7 9.332 2.115 0.638 0.803 0.833 0.500 CB 1.013 G: 14 18.473 2.117 0.454 0.901 1.000 0.846 CB 1.188 H: 7 12.275 2.059 0.643 0.788 0.833 0.500 N 1.381 7 residues pruned to eliminate duplicates I: 13 17.205 2.064 0.458 0.858 0.917 0.833 CB 1.325 12 residues pruned to eliminate duplicates J: 10 10.557 1.883 0.351 0.834 0.667 0.333 CB 1.556 10 residues pruned to eliminate duplicates K: 14 7.410 2.233 0.217 0.433 0.615 0.538 CB 1.317 16 residues pruned to eliminate duplicates L: 9 5.800 1.909 0.156 0.417 0.750 0.375 N 1.350 M: 11 13.795 2.094 0.629 0.806 0.900 0.700 CB 1.088 11 residues pruned to eliminate duplicates N: 14 13.797 1.867 0.508 0.762 1.000 0.385 CB 1.077 O: 17 10.389 2.344 0.034 0.373 0.812 0.562 CB 1.510 16 residues pruned to eliminate duplicates P: 6 5.683 1.656 0.156 0.710 1.000 0.600 CB 1.098 Q: 12 10.649 2.043 0.150 0.844 0.727 0.455 CB 1.398 5 residues pruned to eliminate duplicates R: 9 7.852 2.105 0.340 0.688 0.875 0.500 CB 0.947 S: 17 15.583 2.105 0.186 0.878 0.938 0.625 CB 1.208 12 residues pruned to eliminate duplicates T: 14 19.615 2.114 0.420 0.824 1.000 0.462 N 1.369 U: 6 8.038 1.814 0.367 0.725 1.000 0.800 CB 1.183 6 residues pruned to eliminate duplicates V: 20 9.874 1.996 0.258 0.287 0.842 0.316 CB 1.362 W: 8 19.379 2.165 0.567 0.770 1.000 0.571 CB 1.700 8 residues pruned to eliminate duplicates X: 13 17.118 2.053 0.228 0.839 0.917 0.750 CB 1.597 13 residues pruned to eliminate duplicates Y: 6 4.592 1.685 0.172 0.622 0.800 0.800 CB 1.159 6 residues pruned to eliminate duplicates Z: 6 2.533 1.667 0.268 0.627 0.800 0.600 CB 0.594 6 residues pruned to eliminate duplicates Z: 7 5.874 1.916 0.096 0.555 0.833 0.500 CB 1.299 7 residues pruned to eliminate duplicates Z: 6 8.373 1.865 0.296 0.769 0.800 0.600 CB 1.526 6 residues pruned to eliminate duplicates Z: 14 13.508 1.850 0.448 0.802 0.923 0.846 CB 1.164 14 residues pruned to eliminate duplicates Z: 17 8.804 1.880 0.236 0.392 0.812 0.375 CB 1.307 11 residues pruned to eliminate duplicates Z: 16 13.687 1.863 0.265 0.832 0.933 0.867 CB 1.206 15 residues pruned to eliminate duplicates Z: 15 16.955 1.973 0.686 0.696 0.714 0.429 CA 1.594 14 residues pruned to eliminate duplicates Z: 14 14.401 1.956 0.758 0.744 0.692 0.615 N 1.348 12 residues pruned to eliminate duplicates Z: 7 3.780 1.656 -0.125 0.529 0.833 0.500 O 1.242 Z: 7 7.511 1.704 0.430 0.529 1.000 0.833 CB 1.223 Z: 11 9.438 1.916 0.534 0.831 0.800 0.700 CB 0.954 11 residues pruned to eliminate duplicates Z: 12 21.021 2.221 0.314 0.894 1.000 0.818 CB 1.557 12 residues pruned to eliminate duplicates Z: 8 10.068 1.765 0.210 0.876 1.000 0.857 CB 1.295 8 residues pruned to eliminate duplicates Z: 11 8.674 1.744 0.374 0.437 1.000 0.600 CB 1.221 7 residues pruned to eliminate duplicates Z: 17 28.355 2.072 0.715 0.878 0.938 0.500 CB 1.544 17 residues pruned to eliminate duplicates Z: 17 17.090 1.988 0.358 0.876 0.875 0.562 CB 1.314 17 residues pruned to eliminate duplicates Z: 6 4.944 2.144 0.114 0.760 0.800 0.600 CB 0.918 Z: 10 10.042 1.999 0.498 0.860 0.889 0.778 CB 0.925 9 residues pruned to eliminate duplicates Z: 8 4.357 1.848 0.056 0.766 0.857 0.714 CB 0.778 Z: 12 15.276 2.009 0.410 0.789 0.909 0.727 N 1.387 12 residues pruned to eliminate duplicates Z: 12 15.167 2.293 0.433 0.859 0.818 0.818 CB 1.251 12 residues pruned to eliminate duplicates Z: 9 7.617 2.032 0.439 0.829 0.875 0.625 CB 0.792 9 residues pruned to eliminate duplicates Z: 15 14.728 2.000 0.373 0.846 0.929 0.714 CB 1.146 Z: 8 9.114 1.880 0.492 0.787 0.857 0.714 CB 1.113 8 residues pruned to eliminate duplicates Z: 6 5.909 1.900 0.099 0.469 1.000 0.600 CB 1.306 Z: 13 18.766 1.790 0.734 0.850 0.917 0.667 N 1.411 11 residues pruned to eliminate duplicates Z: 7 13.061 1.904 0.364 0.796 1.000 0.833 N 1.584 15 residues pruned to eliminate duplicates Z: 7 4.667 1.979 0.173 0.493 0.667 0.333 CB 1.240 7 residues pruned to eliminate duplicates Z: 6 3.315 1.738 0.454 0.353 0.800 0.600 CB 0.860 Z: 7 6.159 1.800 0.435 0.699 0.833 0.333 CB 0.974 7 residues pruned to eliminate duplicates Z: 10 12.598 1.980 0.826 0.893 0.889 0.778 CB 0.938 10 residues pruned to eliminate duplicates Z: 7 4.793 1.999 0.087 0.556 0.667 0.333 CB 1.279 Z: 16 19.339 2.192 0.533 0.861 0.800 0.533 CB 1.364 16 residues pruned to eliminate duplicates Z: 10 11.983 1.835 0.533 0.776 0.889 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 6 3.400 1.525 0.274 0.422 0.800 0.400 C 1.061 Z: 7 5.428 1.785 0.183 0.572 0.833 0.833 CB 1.175 Z: 6 3.357 1.861 0.269 0.752 0.800 0.800 CB 0.634 Z: 7 10.516 1.780 0.701 0.674 0.833 0.667 N 1.450 Z: 11 5.737 1.958 0.307 0.240 0.800 0.400 CB 1.197 11 residues pruned to eliminate duplicates Z: 18 11.206 2.041 0.346 0.407 0.765 0.353 CB 1.427 17 residues pruned to eliminate duplicates Z: 17 23.527 2.065 0.521 0.902 1.000 0.812 CB 1.336 19 residues pruned to eliminate duplicates Z: 6 6.947 1.782 0.181 0.739 0.800 0.600 N 1.490 Z: 6 4.444 2.090 0.363 0.434 1.000 0.600 CB 0.747 6 1.716 1.933 -0.169 0.385 0.800 0.400 CB 0.674 ? Z: 6 3.369 1.645 0.351 0.246 1.000 0.800 CB 0.909 5 residues pruned to eliminate duplicates Z: 13 15.200 2.201 0.343 0.825 0.750 0.583 CB 1.493 13 residues pruned to eliminate duplicates Z: 14 21.443 2.115 0.270 0.876 1.000 0.846 CB 1.609 14 residues pruned to eliminate duplicates Z: 16 13.760 2.128 0.387 0.440 0.800 0.467 O 1.601 16 residues pruned to eliminate duplicates Z: 9 12.564 2.150 0.274 0.859 0.875 0.625 CB 1.364 9 residues pruned to eliminate duplicates Z: 16 13.635 1.842 0.749 0.789 0.733 0.400 CB 1.156 16 residues pruned to eliminate duplicates Z: 15 9.515 2.081 0.308 0.415 0.786 0.429 CB 1.300 15 residues pruned to eliminate duplicates Z: 7 3.263 1.582 0.417 0.352 0.667 0.333 CB 1.047 Z: 8 6.506 1.906 -0.104 0.565 1.000 0.571 CB 1.353 8 residues pruned to eliminate duplicates Z: 18 15.409 1.982 0.756 0.834 0.824 0.471 CB 0.978 18 residues pruned to eliminate duplicates Z: 7 3.013 1.848 0.483 0.283 0.500 0.333 CB 1.146 Z: 7 5.189 1.738 0.280 0.760 1.000 0.333 CB 0.756 Z: 16 9.784 2.156 0.333 0.304 0.800 0.600 CA 1.367 16 residues pruned to eliminate duplicates Z: 10 3.884 1.451 0.296 0.393 0.778 0.333 CB 0.992 Z: 22 9.218 1.983 0.268 0.447 0.667 0.429 CB 1.266 19 residues pruned to eliminate duplicates Z: 6 5.827 2.012 0.248 0.856 0.800 0.600 CB 0.957 6 residues pruned to eliminate duplicates Z: 14 20.263 2.004 0.745 0.890 0.923 0.538 CB 1.253 14 residues pruned to eliminate duplicates Z: 11 8.079 1.534 0.291 0.514 1.000 0.500 N 1.272 Z: 8 5.209 1.814 0.525 0.254 0.714 0.714 CB 1.320 Z: 7 3.046 1.759 0.699 0.382 0.833 0.333 CB 0.566 Z: 12 25.386 2.114 0.662 0.804 1.000 0.545 N 1.671 12 residues pruned to eliminate duplicates Z: 8 4.126 1.575 0.367 0.412 0.714 0.286 CB 1.112 6 1.856 1.538 0.840 0.537 0.800 0.800 CB 0.354 ? Z: 15 26.661 2.155 0.675 0.875 1.000 0.643 CB 1.435 16 residues pruned to eliminate duplicates Z: 12 12.605 1.831 0.531 0.809 0.909 0.636 CB 1.139 12 residues pruned to eliminate duplicates Z: 11 22.837 2.144 0.799 0.814 1.000 1.000 CB 1.424 11 residues pruned to eliminate duplicates Z: 7 8.662 1.506 0.562 0.716 1.000 0.500 CB 1.236 Z: 13 11.036 1.788 0.541 0.839 0.917 0.583 CB 0.942 13 residues pruned to eliminate duplicates Z: 15 25.277 2.118 0.622 0.878 1.000 0.714 N 1.427 15 residues pruned to eliminate duplicates Z: 15 23.182 2.023 0.576 0.834 1.000 0.643 CB 1.457 15 residues pruned to eliminate duplicates Z: 24 9.161 1.835 0.412 0.366 0.739 0.391 CB 1.151 22 residues pruned to eliminate duplicates 6 0.726 1.779 0.308 0.676 0.600 0.400 CB 0.198 ? Z: 7 7.823 1.730 0.573 0.800 0.833 0.667 CB 1.083 6 1.279 2.084 -0.204 0.241 0.600 0.400 CB 0.776 ? Z: 6 6.178 1.731 0.804 0.557 0.800 0.600 CB 1.046 Z: 14 8.472 1.866 0.219 0.443 0.846 0.385 CB 1.296 13 residues pruned to eliminate duplicates Z: 11 7.572 2.019 0.394 0.807 0.700 0.400 CB 0.930 11 residues pruned to eliminate duplicates Z: 6 3.648 1.583 0.387 0.480 0.600 0.400 CB 1.264 Z: 8 6.320 1.845 0.272 0.582 0.857 0.571 N 1.097 6 residues pruned to eliminate duplicates Z: 9 5.244 1.687 0.371 0.659 0.750 0.625 CB 0.922 9 residues pruned to eliminate duplicates Z: 10 8.551 1.917 0.200 0.737 0.889 0.667 CB 1.127 Z: 6 2.632 1.821 0.220 0.840 0.800 0.800 CB 0.495 6 residues pruned to eliminate duplicates Z: 10 8.728 1.895 0.253 0.751 0.667 0.222 CB 1.469 10 residues pruned to eliminate duplicates Z: 6 2.639 1.598 -0.171 0.549 1.000 0.400 CB 0.849 Z: 6 8.989 2.085 0.596 0.838 1.000 0.800 CB 0.903 8 residues pruned to eliminate duplicates Z: 14 6.171 2.350 -0.266 0.333 0.769 0.385 CA 1.548 14 residues pruned to eliminate duplicates Z: 7 3.431 1.784 0.266 0.593 0.833 0.500 CB 0.681 7 residues pruned to eliminate duplicates Z: 14 13.248 1.701 0.803 0.693 0.923 0.385 CB 1.087 14 residues pruned to eliminate duplicates Z: 9 5.091 1.876 -0.106 0.402 0.875 0.500 N 1.359 7 residues pruned to eliminate duplicates Z: 6 5.896 1.618 0.257 0.516 1.000 0.600 CB 1.277 Z: 15 23.165 2.100 0.534 0.818 1.000 0.643 CB 1.458 15 residues pruned to eliminate duplicates Z: 11 7.650 1.850 0.272 0.527 0.900 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 6 11.147 1.980 0.314 0.768 1.000 0.600 O 1.511 6 residues pruned to eliminate duplicates Z: 9 5.029 1.504 0.398 0.351 0.875 0.750 CB 1.136 9 residues pruned to eliminate duplicates Z: 9 10.075 1.847 0.796 0.648 0.750 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 8 5.989 1.490 0.158 0.613 0.857 0.571 CB 1.375 4 residues pruned to eliminate duplicates Z: 7 4.430 1.434 0.461 0.417 1.000 0.167 CB 0.942 6 1.859 1.460 0.183 0.407 0.600 0.400 N 0.884 ? Z: 6 4.510 1.595 0.274 0.662 0.800 0.600 CB 1.068 Z: 11 10.298 1.811 0.261 0.661 0.900 0.600 CB 1.365 11 residues pruned to eliminate duplicates Z: 13 15.115 2.055 0.453 0.862 0.917 0.583 CB 1.171 13 residues pruned to eliminate duplicates Z: 7 2.883 1.564 -0.049 0.372 1.000 0.500 CB 0.907 Z: 7 3.293 1.627 0.485 0.249 0.667 0.333 CB 1.114 Z: 6 5.430 1.533 0.285 0.625 1.000 0.600 O 1.096 Z: 7 3.035 1.662 0.285 0.350 0.833 0.667 CA 0.819 Z: 6 3.463 1.402 0.097 0.587 1.000 0.400 CB 0.927 Z: 10 3.073 1.349 0.499 0.232 0.667 0.222 O 1.038 Z: 10 8.506 1.950 0.402 0.456 0.889 0.444 CB 1.221 16 residues pruned to eliminate duplicates Z: 6 2.720 1.770 0.591 0.401 0.800 0.400 CB 0.599 6 residues pruned to eliminate duplicates Z: 24 12.333 2.119 0.160 0.334 0.783 0.478 CB 1.604 24 residues pruned to eliminate duplicates Z: 7 2.330 1.713 0.133 0.549 0.833 0.500 CB 0.560 7 residues pruned to eliminate duplicates Z: 7 2.858 1.535 0.536 0.327 0.500 0.333 CB 1.197 Z: 6 4.760 1.459 0.671 0.293 1.000 0.400 O 1.102 Z: 6 5.544 1.752 0.383 0.495 1.000 0.600 CB 1.030 Z: 20 10.026 2.028 0.217 0.375 0.737 0.263 CB 1.445 13 residues pruned to eliminate duplicates Z: 9 3.045 1.351 0.304 0.226 0.750 0.375 N 1.121 Z: 16 16.460 1.989 0.371 0.862 0.867 0.733 N 1.320 16 residues pruned to eliminate duplicates Z: 8 3.642 1.933 0.247 0.202 0.571 0.571 CB 1.424 8 residues pruned to eliminate duplicates Z: 6 2.129 1.355 0.307 0.354 0.600 0.200 O 1.049 Z: 6 2.478 1.609 -0.046 0.789 0.600 0.600 CB 0.933 Using tripeptides from previous cycle as seeds Z: 6 10.194 2.114 0.565 0.773 1.000 0.400 CB 1.083 5 residues pruned to eliminate duplicates Z: 7 11.023 2.083 0.406 0.867 0.833 0.833 CB 1.350 7 residues pruned to eliminate duplicates Z: 9 6.365 2.010 0.661 0.647 0.750 0.500 CB 0.784 9 residues pruned to eliminate duplicates Z: 10 8.990 1.961 0.425 0.738 0.889 0.667 CB 0.975 7 residues pruned to eliminate duplicates Z: 7 12.000 2.145 0.638 0.868 1.000 0.833 CB 1.019 7 residues pruned to eliminate duplicates Z: 6 6.198 1.921 0.061 0.602 1.000 1.000 CB 1.235 Z: 12 4.835 1.844 -0.036 0.421 0.727 0.364 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 2.760 1.789 0.116 0.404 0.800 0.200 CB 0.855 Z: 8 2.812 1.769 -0.097 0.289 0.714 0.143 CB 1.181 14 residues pruned to eliminate duplicates Z: 10 2.604 1.654 0.172 0.224 0.556 0.333 CB 1.114 5 residues pruned to eliminate duplicates Z: 9 6.915 1.741 0.775 0.470 0.625 0.625 CB 1.304 11 residues pruned to eliminate duplicates Z: 6 2.639 1.581 0.317 0.531 0.600 0.400 CB 0.917 6 residues pruned to eliminate duplicates Z: 10 7.279 1.880 0.256 0.530 0.778 0.333 CB 1.283 10 residues pruned to eliminate duplicates Z: 11 9.206 1.938 0.572 0.543 0.800 0.400 CB 1.145 11 residues pruned to eliminate duplicates Z: 12 11.298 1.916 0.655 0.562 0.727 0.455 CB 1.390 12 residues pruned to eliminate duplicates Z: 13 11.177 1.930 0.518 0.534 0.833 0.667 CB 1.277 18 residues pruned to eliminate duplicates Z: 13 14.433 1.903 0.836 0.765 0.917 0.583 CB 1.028 13 residues pruned to eliminate duplicates Z: 9 7.033 2.064 0.652 0.552 0.875 0.625 CB 0.792 9 residues pruned to eliminate duplicates Z: 11 9.347 1.958 0.632 0.617 0.900 0.500 CB 0.920 11 residues pruned to eliminate duplicates Z: 6 4.354 1.714 0.295 0.463 0.800 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 10 8.710 1.972 0.579 0.451 0.667 0.444 N 1.471 12 residues pruned to eliminate duplicates Z: 7 10.227 2.012 0.431 0.858 1.000 1.000 CB 1.068 7 residues pruned to eliminate duplicates Z: 11 6.333 2.037 0.045 0.529 0.700 0.300 CB 1.306 11 residues pruned to eliminate duplicates Z: 6 7.412 2.118 0.739 0.547 0.600 0.600 N 1.433 6 residues pruned to eliminate duplicates Z: 12 6.685 1.971 0.223 0.481 0.727 0.455 CB 1.172 12 residues pruned to eliminate duplicates Z: 15 7.559 1.898 0.227 0.590 0.786 0.571 CB 1.013 15 residues pruned to eliminate duplicates Z: 12 5.457 1.958 0.187 0.421 0.727 0.182 CB 1.057 12 residues pruned to eliminate duplicates Z: 14 9.715 1.953 0.378 0.487 0.846 0.308 CB 1.200 14 residues pruned to eliminate duplicates Z: 13 9.478 2.064 0.510 0.444 0.833 0.500 CB 1.116 13 residues pruned to eliminate duplicates Z: 12 10.991 2.137 0.367 0.602 0.727 0.455 CB 1.417 12 residues pruned to eliminate duplicates Z: 13 13.958 2.075 0.478 0.695 0.833 0.417 CB 1.318 13 residues pruned to eliminate duplicates Z: 15 14.121 1.959 0.351 0.705 0.929 0.500 CB 1.274 15 residues pruned to eliminate duplicates Z: 17 13.424 1.862 0.446 0.687 0.875 0.438 CB 1.199 17 residues pruned to eliminate duplicates Z: 11 6.168 1.672 0.557 0.525 0.800 0.600 CB 0.914 9 residues pruned to eliminate duplicates Z: 10 13.097 1.911 0.357 0.812 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 14 6.754 1.845 0.218 0.397 0.846 0.462 CB 1.098 15 residues pruned to eliminate duplicates Z: 8 9.390 1.908 0.503 0.693 1.000 0.429 CB 1.037 9 residues pruned to eliminate duplicates Z: 6 8.131 1.998 0.374 0.656 0.800 0.200 CB 1.433 6 residues pruned to eliminate duplicates Z: 10 10.379 2.108 0.124 0.496 0.889 0.556 CB 1.650 9 residues pruned to eliminate duplicates Z: 14 21.137 2.179 0.366 0.857 0.923 0.846 CA 1.572 15 residues pruned to eliminate duplicates Z: 14 19.208 2.116 0.252 0.838 1.000 0.615 CB 1.503 14 residues pruned to eliminate duplicates Z: 17 15.224 2.003 0.429 0.644 0.875 0.562 CB 1.329 17 residues pruned to eliminate duplicates Z: 21 11.458 1.887 0.453 0.512 0.700 0.500 CB 1.319 21 residues pruned to eliminate duplicates Z: 16 21.448 2.084 0.586 0.713 0.933 0.667 CB 1.480 16 residues pruned to eliminate duplicates Z: 15 20.156 2.075 0.527 0.817 0.857 0.714 CB 1.505 15 residues pruned to eliminate duplicates Z: 14 15.439 2.041 0.647 0.606 0.769 0.462 CB 1.496 14 residues pruned to eliminate duplicates Z: 16 18.853 2.057 0.642 0.727 0.800 0.667 CB 1.468 16 residues pruned to eliminate duplicates Z: 12 14.102 2.052 0.607 0.592 0.727 0.364 N 1.623 12 residues pruned to eliminate duplicates Z: 9 13.976 1.887 0.674 0.766 0.875 0.625 CB 1.412 9 residues pruned to eliminate duplicates Z: 13 17.515 2.220 0.371 0.693 1.000 0.417 N 1.393 13 residues pruned to eliminate duplicates Z: 15 10.516 1.950 0.608 0.466 0.643 0.571 N 1.444 15 residues pruned to eliminate duplicates Z: 16 19.313 2.249 0.409 0.643 0.867 0.533 N 1.589 16 residues pruned to eliminate duplicates Z: 11 18.643 2.288 0.362 0.754 0.900 0.800 CA 1.676 11 residues pruned to eliminate duplicates Z: 15 17.235 2.269 0.252 0.708 0.857 0.643 N 1.566 16 residues pruned to eliminate duplicates Z: 18 26.135 2.176 0.356 0.831 0.941 0.824 N 1.715 17 residues pruned to eliminate duplicates Z: 15 27.157 2.234 0.342 0.833 1.000 0.714 N 1.817 15 residues pruned to eliminate duplicates Z: 12 15.882 2.212 0.552 0.680 0.818 0.727 N 1.445 12 residues pruned to eliminate duplicates Z: 14 21.379 2.024 0.745 0.620 0.923 0.462 CB 1.624 14 residues pruned to eliminate duplicates Z: 14 17.059 1.952 0.434 0.810 0.923 0.462 N 1.398 14 residues pruned to eliminate duplicates Z: 14 10.435 1.957 0.280 0.628 0.846 0.462 CB 1.211 14 residues pruned to eliminate duplicates Z: 11 14.298 2.133 0.351 0.718 1.000 0.500 CB 1.288 11 residues pruned to eliminate duplicates Z: 7 10.517 2.015 0.340 0.569 1.000 0.333 N 1.488 7 residues pruned to eliminate duplicates Z: 8 8.962 1.965 0.248 0.500 1.000 0.429 CB 1.381 8 residues pruned to eliminate duplicates Z: 6 12.288 2.096 0.575 0.559 1.000 0.800 CB 1.572 6 residues pruned to eliminate duplicates Z: 7 4.265 1.654 0.316 0.442 1.000 0.667 N 0.849 Z: 6 4.391 1.739 0.403 0.437 0.600 0.200 CA 1.433 4 residues pruned to eliminate duplicates Z: 6 5.120 1.721 0.881 0.638 0.600 0.000 CB 1.036 6 residues pruned to eliminate duplicates Z: 8 3.581 1.826 0.529 0.338 0.571 0.429 CB 1.012 9 residues pruned to eliminate duplicates Z: 6 8.319 1.694 0.858 0.690 0.800 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 8 4.325 1.815 0.332 0.321 0.571 0.143 CB 1.441 6 residues pruned to eliminate duplicates Z: 9 4.059 1.432 0.300 0.334 0.750 0.250 O 1.232 5 residues pruned to eliminate duplicates Z: 6 6.383 1.918 0.315 0.433 1.000 0.800 N 1.213 Z: 6 7.602 2.064 0.519 0.467 0.800 0.600 CA 1.402 Z: 6 5.272 2.059 0.370 0.405 0.800 0.600 CA 1.155 12 residues pruned to eliminate duplicates Z: 7 6.278 2.509 -0.024 0.294 0.833 0.333 CA 1.583 7 residues pruned to eliminate duplicates Z: 22 12.422 2.168 0.144 0.403 0.857 0.381 CB 1.413 28 residues pruned to eliminate duplicates Z: 15 10.545 2.321 0.274 0.230 0.857 0.643 CA 1.523 15 residues pruned to eliminate duplicates Z: 16 8.941 2.142 0.012 0.392 0.800 0.467 CB 1.493 16 residues pruned to eliminate duplicates Z: 10 6.394 1.883 0.053 0.414 0.778 0.222 CB 1.513 10 residues pruned to eliminate duplicates Z: 8 6.061 1.761 0.487 0.442 0.857 0.571 N 1.084 8 residues pruned to eliminate duplicates Z: 13 6.108 1.870 0.357 0.324 0.667 0.417 CB 1.266 13 residues pruned to eliminate duplicates Z: 13 8.285 1.860 0.628 0.336 0.833 0.333 CB 1.133 13 residues pruned to eliminate duplicates Z: 13 7.338 1.884 0.598 0.282 0.750 0.250 CB 1.200 13 residues pruned to eliminate duplicates Z: 22 13.402 2.113 0.265 0.409 0.810 0.381 CB 1.486 22 residues pruned to eliminate duplicates Z: 13 14.566 2.028 0.572 0.618 0.917 0.500 N 1.287 13 residues pruned to eliminate duplicates Z: 15 15.269 2.005 0.611 0.556 0.786 0.286 N 1.523 15 residues pruned to eliminate duplicates Z: 16 24.089 2.140 0.726 0.690 0.867 0.467 N 1.634 16 residues pruned to eliminate duplicates Z: 11 12.578 2.098 0.577 0.541 0.800 0.300 N 1.443 11 residues pruned to eliminate duplicates Z: 19 23.216 2.021 0.695 0.625 0.944 0.500 CB 1.504 19 residues pruned to eliminate duplicates Z: 12 28.548 2.210 0.793 0.785 1.000 0.636 CB 1.690 12 residues pruned to eliminate duplicates Z: 17 16.032 2.053 0.541 0.674 0.812 0.500 CB 1.329 17 residues pruned to eliminate duplicates Z: 19 23.203 2.077 0.507 0.702 0.944 0.556 N 1.540 19 residues pruned to eliminate duplicates Z: 20 16.574 1.912 0.538 0.632 0.895 0.474 N 1.277 20 residues pruned to eliminate duplicates Z: 15 20.493 2.108 0.538 0.791 0.929 0.500 CB 1.409 15 residues pruned to eliminate duplicates Z: 9 8.822 1.930 0.210 0.484 0.875 0.500 CB 1.552 9 residues pruned to eliminate duplicates Z: 6 5.426 1.515 0.485 0.431 1.000 0.600 CB 1.159 6 residues pruned to eliminate duplicates Z: 8 9.094 2.049 0.039 0.678 0.857 0.714 CB 1.599 9 residues pruned to eliminate duplicates Z: 8 6.449 1.679 0.811 0.635 0.857 0.571 CB 0.824 5 residues pruned to eliminate duplicates Z: 6 4.929 1.688 0.634 0.700 1.000 0.600 CA 0.666 6 residues pruned to eliminate duplicates Z: 7 7.509 1.731 0.630 0.587 1.000 0.833 CA 1.000 9 residues pruned to eliminate duplicates Z: 7 5.227 1.753 0.176 0.622 0.833 0.667 CA 1.107 7 residues pruned to eliminate duplicates Z: 6 11.737 2.035 0.667 0.801 0.800 0.800 CA 1.487 7 residues pruned to eliminate duplicates Z: 6 11.927 2.034 0.512 0.778 1.000 0.600 CA 1.357 6 residues pruned to eliminate duplicates Z: 6 7.997 1.910 0.873 0.613 1.000 0.800 CA 0.898 6 residues pruned to eliminate duplicates Z: 17 13.523 1.871 0.522 0.398 0.938 0.438 CB 1.410 12 residues pruned to eliminate duplicates Z: 9 5.870 1.571 0.801 0.613 1.000 0.500 CB 0.659 7 residues pruned to eliminate duplicates Z: 10 6.425 1.640 1.002 0.569 0.667 0.444 CB 0.915 10 residues pruned to eliminate duplicates Z: 18 21.370 2.013 0.556 0.860 0.882 0.647 CB 1.379 18 residues pruned to eliminate duplicates Z: 11 6.868 1.778 0.388 0.513 0.700 0.300 CB 1.242 10 residues pruned to eliminate duplicates Z: 11 12.522 1.863 0.312 0.739 0.900 0.600 CA 1.452 11 residues pruned to eliminate duplicates Z: 16 14.228 1.959 0.703 0.521 0.733 0.267 CB 1.471 16 residues pruned to eliminate duplicates Z: 15 18.901 2.068 0.738 0.718 0.786 0.571 CB 1.468 15 residues pruned to eliminate duplicates Z: 13 14.913 1.982 0.718 0.508 0.833 0.500 CB 1.505 13 residues pruned to eliminate duplicates Z: 14 13.772 2.017 0.647 0.641 0.692 0.462 CB 1.456 14 residues pruned to eliminate duplicates Z: 16 14.159 1.936 0.598 0.463 0.867 0.333 CA 1.415 16 residues pruned to eliminate duplicates Z: 14 22.536 2.121 0.800 0.622 0.846 0.462 CA 1.724 14 residues pruned to eliminate duplicates Z: 15 18.248 2.016 0.700 0.623 0.786 0.286 CB 1.612 15 residues pruned to eliminate duplicates Z: 7 7.514 1.803 0.946 0.599 0.833 0.167 CB 0.954 7 residues pruned to eliminate duplicates Z: 12 12.390 2.034 0.534 0.653 0.818 0.273 CB 1.270 12 residues pruned to eliminate duplicates Z: 8 5.231 1.966 0.232 0.701 0.714 0.714 CA 0.952 8 residues pruned to eliminate duplicates Z: 11 17.375 2.168 0.868 0.842 0.800 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 15 19.208 2.217 0.872 0.795 0.786 0.500 CB 1.216 15 residues pruned to eliminate duplicates Z: 13 15.013 2.084 0.514 0.643 0.833 0.500 N 1.442 13 residues pruned to eliminate duplicates Z: 18 19.497 2.053 0.605 0.838 0.882 0.412 CB 1.216 18 residues pruned to eliminate duplicates Z: 15 14.885 2.122 0.296 0.758 0.857 0.429 CB 1.341 15 residues pruned to eliminate duplicates Z: 19 10.277 2.165 0.172 0.331 0.722 0.389 CB 1.591 10 residues pruned to eliminate duplicates Z: 7 8.715 2.186 0.297 0.484 0.833 0.500 N 1.530 7 residues pruned to eliminate duplicates Z: 22 9.357 2.090 0.033 0.359 0.762 0.333 CB 1.445 21 residues pruned to eliminate duplicates Z: 10 9.225 1.841 0.443 0.592 0.778 0.444 N 1.364 10 residues pruned to eliminate duplicates Z: 22 10.558 2.018 0.247 0.337 0.762 0.429 CB 1.437 22 residues pruned to eliminate duplicates Z: 21 13.347 2.093 0.156 0.407 0.950 0.400 CB 1.430 21 residues pruned to eliminate duplicates Z: 20 10.889 2.104 0.141 0.418 0.895 0.316 CB 1.267 20 residues pruned to eliminate duplicates Z: 21 13.359 2.142 0.264 0.403 0.900 0.300 CB 1.356 21 residues pruned to eliminate duplicates Z: 7 2.931 1.558 0.644 0.265 0.667 0.667 N 0.916 223 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 9 D: 8 E: 25 F: 17 G: 14 H: 18 I: 7 J: 39 K: 19 L: 10 M: 19 N: 20 CC for partial structure against native data = 15.94 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.746, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.868, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.918, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.899, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.887, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.877, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.867, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.858, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.850, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.844, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2043 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 408 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 7.531 2.469 0.069 0.274 0.750 0.250 CA 1.418 B: 12 16.823 2.154 0.338 0.843 0.909 0.727 CB 1.442 C: 6 10.618 1.820 0.642 0.835 1.000 0.600 CB 1.190 D: 12 21.910 2.272 0.674 0.838 0.909 0.727 CB 1.428 11 residues pruned to eliminate duplicates E: 7 8.105 1.981 0.431 0.719 0.833 0.833 CB 1.149 F: 6 5.359 2.010 0.460 0.498 0.800 0.600 O 1.023 G: 10 7.348 1.790 0.064 0.729 0.889 0.444 CB 1.177 H: 15 20.432 2.121 0.488 0.846 0.857 0.714 CB 1.500 10 residues pruned to eliminate duplicates I: 6 5.762 1.666 0.660 0.807 0.800 0.800 CB 0.891 J: 9 10.815 2.013 -0.023 0.810 1.000 0.500 N 1.484 K: 13 5.995 1.648 0.471 0.210 0.750 0.333 N 1.341 L: 10 12.679 1.916 0.804 0.806 0.889 0.444 CB 1.053 8 residues pruned to eliminate duplicates M: 9 13.248 2.054 0.473 0.745 0.875 0.500 CB 1.421 9 residues pruned to eliminate duplicates N: 6 5.756 1.771 0.299 0.862 0.800 0.800 CB 1.027 6 residues pruned to eliminate duplicates O: 6 12.952 2.118 0.789 0.851 0.800 0.400 N 1.414 6 residues pruned to eliminate duplicates P: 6 2.502 2.221 -0.382 0.486 1.000 0.600 CB 0.827 Q: 12 7.951 2.386 0.043 0.180 0.818 0.636 CA 1.732 13 residues pruned to eliminate duplicates R: 11 12.037 1.856 0.614 0.708 0.800 0.500 CB 1.315 11 residues pruned to eliminate duplicates S: 14 16.176 2.355 0.581 0.494 0.692 0.538 CB 1.751 12 residues pruned to eliminate duplicates T: 6 2.276 1.778 0.826 0.100 0.400 0.200 N 1.307 U: 10 14.143 1.894 0.482 0.780 0.778 0.333 CB 1.687 10 residues pruned to eliminate duplicates V: 9 12.958 1.930 0.358 0.799 1.000 0.750 CB 1.346 9 residues pruned to eliminate duplicates W: 7 8.117 2.073 0.471 0.857 0.833 0.833 CB 0.961 7 residues pruned to eliminate duplicates X: 17 11.050 1.948 0.724 0.774 0.812 0.500 CB 0.795 7 residues pruned to eliminate duplicates Y: 17 13.865 1.909 0.654 0.837 0.812 0.438 CB 1.011 17 residues pruned to eliminate duplicates Z: 18 18.394 2.237 0.770 0.426 0.824 0.412 CB 1.478 14 residues pruned to eliminate duplicates Z: 6 6.407 2.115 0.359 0.848 1.000 1.000 CB 0.739 Z: 7 8.014 1.832 0.330 0.870 1.000 0.667 CB 0.980 6 residues pruned to eliminate duplicates Z: 13 7.945 1.918 0.378 0.341 0.750 0.417 CB 1.376 Z: 7 10.862 2.002 0.277 0.865 1.000 0.667 CB 1.272 8 residues pruned to eliminate duplicates Z: 17 16.842 2.022 0.203 0.838 0.938 0.688 CB 1.380 9 residues pruned to eliminate duplicates Z: 9 7.034 1.946 0.252 0.644 0.875 0.375 CB 1.020 9 residues pruned to eliminate duplicates Z: 13 18.821 2.053 0.711 0.831 0.833 0.667 CB 1.395 13 residues pruned to eliminate duplicates Z: 8 13.057 1.760 0.580 0.843 1.000 0.571 N 1.322 8 residues pruned to eliminate duplicates Z: 7 2.805 1.410 0.572 0.424 0.667 0.500 CB 0.839 Z: 7 4.219 1.676 0.151 0.416 1.000 0.333 CB 0.975 Z: 10 5.219 1.924 -0.006 0.476 0.778 0.111 CB 1.198 Z: 12 24.395 2.227 0.602 0.886 1.000 0.818 CB 1.487 12 residues pruned to eliminate duplicates Z: 11 22.232 2.127 0.795 0.835 0.900 0.700 CA 1.533 11 residues pruned to eliminate duplicates Z: 6 10.591 1.947 0.772 0.635 0.800 0.800 N 1.512 Z: 10 14.271 2.113 0.441 0.844 0.889 0.667 CB 1.307 10 residues pruned to eliminate duplicates Z: 7 4.288 1.638 0.676 0.392 0.667 0.667 CB 1.073 5 residues pruned to eliminate duplicates Z: 15 9.648 1.915 0.402 0.397 0.857 0.643 CA 1.249 19 residues pruned to eliminate duplicates Z: 8 3.299 1.796 0.449 0.465 0.714 0.286 CB 0.695 Z: 7 4.612 1.445 0.849 0.767 0.667 0.500 CB 0.835 Z: 11 9.485 1.789 0.421 0.511 0.900 0.500 CB 1.297 Z: 6 9.553 2.135 0.435 0.868 1.000 0.800 CB 1.019 Z: 6 4.353 1.603 0.074 0.677 0.800 0.800 N 1.200 Z: 6 9.360 1.886 0.444 0.702 0.800 0.800 CB 1.599 Z: 6 8.070 1.999 0.239 0.714 1.000 0.800 CB 1.200 Z: 7 4.010 1.936 0.191 0.397 0.667 0.333 N 1.187 Z: 14 9.385 1.793 0.248 0.751 0.923 0.692 CB 1.007 Z: 12 14.315 1.995 0.478 0.870 0.909 0.636 CB 1.175 12 residues pruned to eliminate duplicates Z: 7 11.583 2.028 0.618 0.761 1.000 0.500 CB 1.143 6 residues pruned to eliminate duplicates Z: 7 6.769 1.885 0.994 0.842 1.000 0.833 CB 0.548 13 residues pruned to eliminate duplicates Z: 6 3.578 1.989 0.696 0.466 0.600 0.400 CB 0.818 Z: 12 20.710 2.030 0.556 0.867 1.000 0.909 CB 1.446 12 residues pruned to eliminate duplicates Z: 10 6.889 1.995 0.313 0.354 0.778 0.444 CB 1.320 10 residues pruned to eliminate duplicates Z: 9 3.146 1.654 0.171 0.186 0.625 0.375 CB 1.340 9 residues pruned to eliminate duplicates Z: 6 2.005 1.690 0.526 0.673 0.600 0.400 CB 0.494 Z: 12 23.531 2.130 0.766 0.845 0.909 0.727 N 1.542 12 residues pruned to eliminate duplicates Z: 8 5.224 1.832 0.185 0.453 0.857 0.857 CB 1.114 Z: 12 4.461 1.752 0.286 0.245 0.727 0.364 N 1.102 Z: 7 5.946 2.018 0.465 0.795 0.833 0.833 CB 0.761 Z: 6 4.067 1.758 0.207 0.454 1.000 0.400 N 0.899 Z: 11 13.763 2.079 0.414 0.726 0.900 0.800 CB 1.341 11 residues pruned to eliminate duplicates Z: 8 10.345 2.018 0.843 0.377 0.857 0.571 CB 1.398 8 residues pruned to eliminate duplicates Z: 6 5.501 1.594 0.388 0.614 0.800 0.600 N 1.248 6 0.920 1.649 0.200 0.277 0.600 0.600 CB 0.446 ? Z: 7 3.404 1.854 -0.139 0.431 1.000 0.667 CB 0.935 Z: 8 6.087 1.723 0.693 0.397 0.714 0.429 N 1.231 Z: 10 8.445 1.948 1.138 0.509 0.667 0.556 CB 1.005 10 residues pruned to eliminate duplicates Z: 12 25.028 2.173 0.921 0.877 0.909 0.545 CB 1.445 12 residues pruned to eliminate duplicates Z: 13 13.293 2.179 0.491 0.381 0.833 0.417 CA 1.608 13 residues pruned to eliminate duplicates Z: 10 6.370 1.490 0.261 0.413 1.000 0.778 CB 1.238 9 residues pruned to eliminate duplicates Z: 11 9.667 1.570 0.390 0.716 1.000 0.300 CB 1.152 10 residues pruned to eliminate duplicates Z: 6 2.586 1.659 0.272 0.249 0.800 0.400 N 0.915 6 residues pruned to eliminate duplicates Z: 6 3.683 1.693 0.197 0.356 1.000 0.600 CB 0.950 Z: 6 10.593 2.082 0.689 0.809 0.800 0.600 CB 1.285 7 residues pruned to eliminate duplicates Z: 10 8.417 1.989 0.483 0.652 0.778 0.556 CB 1.062 16 residues pruned to eliminate duplicates Z: 6 6.353 1.513 0.460 0.614 1.000 0.600 CB 1.155 Z: 13 3.820 1.708 0.351 0.255 0.667 0.417 CB 0.949 13 residues pruned to eliminate duplicates Z: 6 3.187 1.874 0.186 0.454 0.600 0.400 CB 1.121 6 residues pruned to eliminate duplicates Z: 9 10.115 2.001 0.410 0.685 0.875 0.875 CB 1.222 7 residues pruned to eliminate duplicates Z: 6 3.377 2.613 -0.144 0.271 0.600 0.400 CA 1.459 6 residues pruned to eliminate duplicates Z: 6 3.618 1.896 -0.209 0.672 1.000 0.400 CB 0.920 4 residues pruned to eliminate duplicates Z: 9 3.242 1.654 0.079 0.445 0.750 0.375 CB 0.906 Z: 7 6.681 1.908 0.467 0.655 1.000 0.500 CB 0.843 7 residues pruned to eliminate duplicates Z: 6 5.855 1.967 0.087 0.721 0.600 0.400 C 1.673 6 residues pruned to eliminate duplicates Z: 9 6.018 1.603 0.180 0.689 1.000 0.500 CB 0.946 6 1.422 1.158 0.538 0.370 0.600 0.400 CB 0.684 ? Z: 6 4.410 1.830 0.661 0.661 1.000 0.400 CB 0.559 Z: 18 16.242 2.046 0.373 0.803 0.882 0.529 CB 1.219 18 residues pruned to eliminate duplicates Z: 6 4.315 1.683 -0.261 0.766 1.000 0.800 C 1.226 Z: 8 7.604 1.411 0.609 0.820 1.000 0.571 CB 0.958 7 residues pruned to eliminate duplicates Z: 9 5.270 1.711 0.532 0.244 0.750 0.500 O 1.275 Z: 11 11.269 1.938 0.488 0.696 0.900 0.500 CB 1.148 11 residues pruned to eliminate duplicates Z: 11 3.876 1.645 0.270 0.372 0.600 0.500 CB 1.122 Z: 8 3.887 1.826 0.143 0.439 0.714 0.571 N 1.049 8 residues pruned to eliminate duplicates Z: 7 9.324 1.839 0.455 0.767 1.000 0.667 CB 1.123 Z: 8 11.357 1.899 0.465 0.538 1.000 0.286 CA 1.486 8 residues pruned to eliminate duplicates Z: 6 4.163 1.503 0.609 0.410 0.800 0.600 CB 1.058 Z: 7 6.261 1.897 0.449 0.510 0.833 0.500 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 6.991 2.129 -0.131 0.501 0.875 0.250 CB 1.526 Z: 15 11.528 2.034 0.459 0.791 0.714 0.357 CB 1.126 15 residues pruned to eliminate duplicates Z: 14 7.324 1.746 0.165 0.457 0.846 0.538 CB 1.234 23 residues pruned to eliminate duplicates Z: 14 6.563 1.869 0.113 0.377 0.769 0.462 CB 1.296 14 residues pruned to eliminate duplicates Z: 7 10.066 1.621 0.647 0.865 1.000 0.333 CB 1.127 8 residues pruned to eliminate duplicates Z: 12 19.576 2.142 0.392 0.857 1.000 0.909 CB 1.458 12 residues pruned to eliminate duplicates Z: 6 3.399 1.335 0.040 0.557 1.000 0.400 CB 1.035 Z: 14 8.162 1.676 0.686 0.280 0.923 0.462 CB 1.112 Z: 6 2.863 1.141 0.085 0.590 1.000 0.400 N 0.949 Z: 6 3.266 1.662 0.128 0.623 0.800 0.400 CB 0.868 Z: 11 4.860 1.398 0.733 0.401 0.700 0.500 CB 1.006 Z: 7 6.928 1.418 0.913 0.771 1.000 0.500 CB 0.820 7 residues pruned to eliminate duplicates Z: 6 5.716 1.996 0.708 0.360 0.800 0.400 CB 1.090 Z: 12 17.922 2.034 0.282 0.873 0.909 0.818 CB 1.660 12 residues pruned to eliminate duplicates Z: 6 3.554 1.550 0.132 0.511 1.000 0.800 O 0.896 Z: 10 11.796 1.977 0.071 0.811 1.000 0.667 CA 1.417 17 residues pruned to eliminate duplicates Z: 8 7.952 1.724 0.816 0.499 1.000 0.286 CB 0.962 Z: 13 15.372 2.081 0.334 0.816 0.917 0.500 CB 1.324 13 residues pruned to eliminate duplicates Z: 7 3.136 1.820 0.220 0.157 0.667 0.333 N 1.316 Z: 11 15.265 2.002 0.482 0.706 1.000 0.400 CB 1.349 21 residues pruned to eliminate duplicates Z: 7 2.672 1.434 0.268 0.348 0.833 0.667 CA 0.849 Z: 10 10.300 1.837 0.438 0.769 0.778 0.667 CA 1.317 10 residues pruned to eliminate duplicates Z: 15 12.272 2.331 0.294 0.442 0.786 0.571 CA 1.468 Z: 6 3.485 1.576 0.352 0.624 0.800 0.600 CB 0.813 Z: 7 3.924 1.421 0.452 0.329 1.000 0.833 CB 0.937 Z: 9 5.115 1.868 0.088 0.367 0.875 0.250 CB 1.174 Z: 6 2.953 1.680 -0.284 0.466 1.000 0.600 CA 1.137 Using tripeptides from previous cycle as seeds Z: 10 5.764 1.747 0.042 0.327 1.000 0.444 CB 1.276 Z: 6 12.304 2.105 0.735 0.801 1.000 0.400 CB 1.158 Z: 7 6.651 1.821 0.529 0.869 1.000 0.833 CB 0.713 7 residues pruned to eliminate duplicates Z: 6 8.832 1.995 0.655 0.839 1.000 0.400 CB 0.893 6 residues pruned to eliminate duplicates Z: 7 11.446 1.975 0.743 0.777 1.000 0.500 CB 1.063 7 residues pruned to eliminate duplicates Z: 7 13.160 1.976 0.754 0.838 1.000 0.833 CB 1.158 6 residues pruned to eliminate duplicates Z: 8 10.060 1.995 0.425 0.696 1.000 0.429 CB 1.119 7 residues pruned to eliminate duplicates Z: 7 3.164 1.382 0.398 0.601 0.833 0.167 O 0.729 7 residues pruned to eliminate duplicates Z: 11 2.799 1.479 0.132 0.244 0.800 0.100 CB 0.887 Z: 7 2.933 1.487 0.946 0.320 0.500 0.333 O 1.010 Z: 6 5.643 1.790 0.391 0.665 0.800 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 8 5.918 1.969 0.885 0.493 0.429 0.143 CB 1.416 5 residues pruned to eliminate duplicates Z: 13 14.042 1.794 0.511 0.695 1.000 0.583 CB 1.251 19 residues pruned to eliminate duplicates Z: 9 16.952 1.945 0.724 0.836 1.000 0.625 CB 1.338 10 residues pruned to eliminate duplicates Z: 10 15.128 1.907 0.698 0.753 0.889 0.333 CB 1.398 10 residues pruned to eliminate duplicates Z: 9 15.417 2.008 0.559 0.694 1.000 0.625 CB 1.459 9 residues pruned to eliminate duplicates Z: 10 13.977 1.794 0.753 0.738 0.889 0.667 O 1.347 10 residues pruned to eliminate duplicates Z: 11 11.667 1.852 0.991 0.740 0.900 0.700 CB 0.896 11 residues pruned to eliminate duplicates Z: 9 16.359 2.011 0.889 0.646 1.000 0.500 CB 1.328 9 residues pruned to eliminate duplicates Z: 8 13.346 2.097 0.750 0.762 1.000 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 10 8.788 1.946 0.687 0.721 0.889 0.778 CB 0.822 9 residues pruned to eliminate duplicates Z: 8 7.725 2.048 0.791 0.647 0.857 0.571 CB 0.810 8 residues pruned to eliminate duplicates Z: 9 7.838 2.049 0.223 0.640 0.625 0.500 CB 1.552 18 residues pruned to eliminate duplicates Z: 9 11.124 2.154 0.538 0.733 0.750 0.375 CB 1.284 5 residues pruned to eliminate duplicates Z: 9 8.794 2.076 0.470 0.739 0.750 0.375 CB 1.097 Z: 9 10.227 2.181 0.385 0.785 0.875 0.375 CB 1.065 9 residues pruned to eliminate duplicates Z: 11 6.288 1.959 0.253 0.557 0.600 0.400 CB 1.278 11 residues pruned to eliminate duplicates Z: 8 4.942 2.010 0.353 0.359 0.571 0.286 CB 1.399 8 residues pruned to eliminate duplicates Z: 12 13.745 2.052 0.336 0.708 0.909 0.636 CB 1.377 32 residues pruned to eliminate duplicates Z: 14 11.658 1.784 0.578 0.769 0.923 0.615 CB 0.981 14 residues pruned to eliminate duplicates Z: 13 13.360 2.006 0.343 0.722 0.833 0.583 CB 1.406 13 residues pruned to eliminate duplicates 6 1.985 1.633 0.231 0.373 0.800 0.400 CB 0.633 ? Z: 15 8.000 1.844 0.134 0.466 0.857 0.571 CB 1.235 Z: 14 13.022 1.710 0.538 0.787 0.846 0.692 CB 1.261 26 residues pruned to eliminate duplicates Z: 16 17.065 1.711 0.651 0.825 1.000 0.600 CB 1.177 17 residues pruned to eliminate duplicates Z: 6 11.879 2.411 -0.063 0.713 1.000 0.800 CB 1.938 6 residues pruned to eliminate duplicates Z: 10 13.360 2.338 0.006 0.627 0.889 0.556 CB 1.891 10 residues pruned to eliminate duplicates Z: 13 14.578 2.199 0.159 0.610 0.917 0.500 CB 1.623 14 residues pruned to eliminate duplicates Z: 14 22.006 2.125 0.361 0.860 1.000 0.769 CB 1.552 14 residues pruned to eliminate duplicates Z: 14 18.882 2.204 0.388 0.747 0.923 0.692 CB 1.488 14 residues pruned to eliminate duplicates Z: 9 12.379 2.123 0.857 0.545 0.750 0.375 CB 1.417 9 residues pruned to eliminate duplicates Z: 12 6.687 2.211 0.560 0.333 0.636 0.364 CB 1.103 12 residues pruned to eliminate duplicates Z: 14 9.416 1.983 0.351 0.470 0.769 0.462 CB 1.306 14 residues pruned to eliminate duplicates Z: 10 9.300 1.679 0.637 0.531 0.889 0.333 CA 1.230 10 residues pruned to eliminate duplicates Z: 13 9.800 2.147 0.495 0.470 0.750 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 8 13.307 2.129 0.703 0.713 0.857 0.429 CA 1.334 8 residues pruned to eliminate duplicates Z: 7 10.311 2.052 0.236 0.521 1.000 0.333 N 1.625 7 residues pruned to eliminate duplicates Z: 12 8.481 1.775 0.749 0.351 0.727 0.182 CB 1.332 12 residues pruned to eliminate duplicates Z: 16 14.699 2.003 0.533 0.626 0.867 0.400 N 1.267 16 residues pruned to eliminate duplicates Z: 14 12.941 2.063 0.382 0.659 0.769 0.462 N 1.413 14 residues pruned to eliminate duplicates Z: 14 13.528 2.064 0.559 0.639 0.769 0.385 N 1.331 14 residues pruned to eliminate duplicates Z: 15 13.725 2.006 0.390 0.636 0.929 0.571 N 1.247 15 residues pruned to eliminate duplicates Z: 12 17.733 2.078 0.578 0.768 0.909 0.636 N 1.415 12 residues pruned to eliminate duplicates Z: 17 6.542 1.880 0.476 0.419 0.625 0.375 N 1.026 17 residues pruned to eliminate duplicates Z: 12 12.519 1.981 0.490 0.683 0.818 0.545 CB 1.321 12 residues pruned to eliminate duplicates Z: 14 18.908 2.134 0.616 0.849 0.846 0.692 CB 1.332 14 residues pruned to eliminate duplicates Z: 15 13.094 1.947 0.406 0.731 0.857 0.786 CB 1.212 15 residues pruned to eliminate duplicates Z: 14 13.842 2.080 0.321 0.771 0.846 0.538 CB 1.299 13 residues pruned to eliminate duplicates Z: 13 12.992 2.071 0.156 0.861 0.917 0.750 CB 1.255 13 residues pruned to eliminate duplicates Z: 10 6.556 1.958 0.336 0.429 0.889 0.556 CB 1.012 10 residues pruned to eliminate duplicates Z: 7 6.285 1.823 0.361 0.605 0.833 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 8 6.330 1.952 0.360 0.558 0.714 0.429 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 6.307 1.603 0.436 0.459 1.000 0.667 CB 1.166 Z: 8 9.573 1.710 0.867 0.490 0.857 0.286 O 1.335 21 residues pruned to eliminate duplicates Z: 6 4.827 1.765 0.056 0.441 0.800 0.400 O 1.538 6 residues pruned to eliminate duplicates Z: 19 13.149 2.205 0.327 0.377 0.833 0.500 CA 1.450 20 residues pruned to eliminate duplicates Z: 8 4.505 1.473 0.029 0.586 0.857 0.571 CA 1.207 8 residues pruned to eliminate duplicates Z: 20 9.616 2.179 0.322 0.296 0.684 0.368 CA 1.405 20 residues pruned to eliminate duplicates Z: 17 13.917 2.310 0.400 0.439 0.812 0.625 CA 1.411 17 residues pruned to eliminate duplicates Z: 17 11.729 2.322 0.202 0.388 0.812 0.625 CA 1.457 17 residues pruned to eliminate duplicates Z: 14 10.752 2.215 0.252 0.400 0.769 0.462 CB 1.553 14 residues pruned to eliminate duplicates Z: 9 7.502 2.140 0.193 0.519 0.750 0.500 CB 1.359 Z: 6 5.390 2.091 0.459 0.302 1.000 0.600 CA 0.985 Z: 6 6.651 1.716 1.260 0.314 1.000 1.000 CA 0.942 Z: 7 5.451 2.354 0.180 0.224 0.833 0.333 CB 1.328 7 residues pruned to eliminate duplicates Z: 16 14.507 2.394 0.213 0.312 0.867 0.600 CA 1.833 22 residues pruned to eliminate duplicates Z: 17 12.945 2.314 0.149 0.330 0.875 0.500 CA 1.676 17 residues pruned to eliminate duplicates Z: 17 11.323 2.308 0.065 0.345 0.812 0.562 CA 1.676 17 residues pruned to eliminate duplicates Z: 12 10.149 2.441 0.341 0.262 0.818 0.545 CA 1.499 12 residues pruned to eliminate duplicates Z: 17 14.618 2.314 0.406 0.398 0.812 0.625 CA 1.540 26 residues pruned to eliminate duplicates Z: 22 14.106 2.200 0.377 0.316 0.762 0.524 CA 1.634 22 residues pruned to eliminate duplicates Z: 15 5.951 2.181 0.001 0.279 0.714 0.357 CB 1.309 19 residues pruned to eliminate duplicates Z: 15 25.717 2.134 0.435 0.824 1.000 0.929 N 1.695 15 residues pruned to eliminate duplicates Z: 12 13.773 2.002 0.302 0.666 0.909 0.455 N 1.503 12 residues pruned to eliminate duplicates Z: 16 15.513 1.966 0.552 0.622 0.867 0.467 N 1.350 16 residues pruned to eliminate duplicates Z: 12 11.853 2.123 0.541 0.621 0.727 0.545 N 1.339 12 residues pruned to eliminate duplicates Z: 11 5.797 1.802 0.611 0.517 0.600 0.300 CB 1.034 11 residues pruned to eliminate duplicates Z: 10 18.817 2.196 0.773 0.660 0.778 0.444 N 1.786 10 residues pruned to eliminate duplicates Z: 9 10.173 2.158 0.341 0.438 0.875 0.250 CB 1.513 9 residues pruned to eliminate duplicates Z: 7 9.263 2.218 0.452 0.692 0.833 0.500 N 1.182 7 residues pruned to eliminate duplicates Z: 19 21.812 2.034 0.606 0.714 0.889 0.556 CB 1.458 19 residues pruned to eliminate duplicates Z: 12 31.707 2.191 0.958 0.894 1.000 0.545 CB 1.598 12 residues pruned to eliminate duplicates Z: 15 19.920 2.132 0.327 0.712 1.000 0.429 CB 1.553 15 residues pruned to eliminate duplicates Z: 12 25.062 2.174 0.822 0.896 1.000 0.364 N 1.366 12 residues pruned to eliminate duplicates Z: 14 21.000 2.066 0.770 0.843 0.923 0.615 CB 1.285 14 residues pruned to eliminate duplicates Z: 13 20.419 2.066 0.890 0.807 0.917 0.583 CB 1.260 13 residues pruned to eliminate duplicates Z: 7 9.769 1.894 0.112 0.597 1.000 0.500 N 1.725 Z: 7 8.728 1.890 -0.071 0.716 1.000 0.667 O 1.668 7 residues pruned to eliminate duplicates Z: 9 5.666 1.763 0.078 0.554 0.750 0.500 CB 1.333 8 residues pruned to eliminate duplicates Z: 8 4.521 1.874 -0.032 0.589 0.714 0.714 CA 1.211 8 residues pruned to eliminate duplicates Z: 6 4.145 2.000 0.132 0.553 0.600 0.600 N 1.296 6 residues pruned to eliminate duplicates Z: 8 4.055 1.692 0.358 0.339 0.857 0.571 N 0.927 8 residues pruned to eliminate duplicates Z: 10 4.198 1.621 0.039 0.332 0.889 0.444 N 1.124 12 residues pruned to eliminate duplicates Z: 9 6.078 1.673 0.338 0.430 0.875 0.500 N 1.180 9 residues pruned to eliminate duplicates Z: 17 11.542 1.829 0.344 0.471 0.938 0.438 CB 1.289 12 residues pruned to eliminate duplicates Z: 7 10.709 2.050 0.259 0.759 1.000 1.000 CB 1.344 7 residues pruned to eliminate duplicates Z: 12 9.823 1.958 0.244 0.415 1.000 0.545 CB 1.329 12 residues pruned to eliminate duplicates Z: 12 9.292 1.882 0.447 0.448 1.000 0.545 CB 1.085 12 residues pruned to eliminate duplicates Z: 10 13.769 2.085 0.477 0.531 1.000 0.667 CB 1.445 10 residues pruned to eliminate duplicates Z: 7 8.183 1.970 0.465 0.410 1.000 0.500 N 1.272 7 residues pruned to eliminate duplicates Z: 10 13.551 2.128 0.506 0.503 1.000 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 10 10.121 2.084 0.495 0.440 0.889 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 10 12.312 2.122 0.343 0.543 1.000 0.667 CB 1.380 10 residues pruned to eliminate duplicates Z: 6 4.699 1.755 0.385 0.374 0.800 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 8 6.720 1.646 0.576 0.655 1.000 0.714 CB 0.848 6 residues pruned to eliminate duplicates Z: 10 7.794 1.597 0.417 0.644 1.000 0.667 CB 1.003 8 residues pruned to eliminate duplicates Z: 6 3.704 1.518 0.926 0.486 0.800 0.400 CB 0.718 6 residues pruned to eliminate duplicates Z: 10 8.549 1.853 0.553 0.530 0.778 0.222 N 1.236 Z: 11 18.905 2.029 0.684 0.768 1.000 0.300 CB 1.380 20 residues pruned to eliminate duplicates Z: 11 16.450 1.980 0.692 0.767 0.900 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 16 10.684 1.878 0.343 0.578 0.800 0.600 CB 1.268 28 residues pruned to eliminate duplicates Z: 10 7.227 1.778 0.211 0.763 1.000 0.667 CA 0.886 10 residues pruned to eliminate duplicates Z: 15 14.932 1.868 0.597 0.628 0.857 0.643 CB 1.385 14 residues pruned to eliminate duplicates Z: 10 11.209 2.014 0.308 0.808 0.889 0.556 CB 1.220 10 residues pruned to eliminate duplicates Z: 12 15.722 1.942 0.593 0.642 0.909 0.455 N 1.477 12 residues pruned to eliminate duplicates Z: 13 12.440 1.997 0.699 0.709 0.667 0.417 CB 1.313 13 residues pruned to eliminate duplicates Z: 17 16.133 1.868 0.845 0.621 0.812 0.500 CB 1.285 18 residues pruned to eliminate duplicates Z: 13 18.020 2.138 0.888 0.890 0.833 0.750 CB 1.113 15 residues pruned to eliminate duplicates Z: 13 11.497 1.806 1.346 0.885 0.833 0.583 CB 0.679 13 residues pruned to eliminate duplicates Z: 7 11.434 2.040 0.738 0.674 0.833 0.833 CB 1.347 7 residues pruned to eliminate duplicates Z: 11 13.078 2.074 1.136 0.632 0.800 0.400 CB 1.031 11 residues pruned to eliminate duplicates Z: 8 9.147 2.052 0.895 0.858 0.857 0.571 CB 0.764 8 residues pruned to eliminate duplicates Z: 9 4.790 1.749 0.797 0.663 0.750 0.625 CB 0.618 9 residues pruned to eliminate duplicates Z: 10 7.894 1.873 0.623 0.714 0.778 0.333 CB 0.916 8 residues pruned to eliminate duplicates Z: 7 7.571 1.680 0.630 0.564 0.833 0.333 CB 1.272 6 residues pruned to eliminate duplicates Z: 8 7.098 1.773 0.430 0.572 0.714 0.286 CB 1.382 8 residues pruned to eliminate duplicates Z: 7 6.626 1.499 0.518 0.608 0.833 0.167 CB 1.287 Z: 6 4.210 1.705 0.485 0.296 0.800 0.800 CA 1.168 17 residues pruned to eliminate duplicates 210 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 9 E: 8 F: 13 G: 17 H: 14 I: 18 J: 7 K: 38 L: 17 M: 10 N: 19 O: 6 P: 13 CC for partial structure against native data = 14.76 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.733, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.854, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.905, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.887, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.874, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.862, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.854, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.844, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.837, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.831, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2093 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 408 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.167 1.835 0.621 0.781 0.857 0.571 N 1.409 B: 6 9.383 2.121 0.299 0.857 0.800 0.800 CB 1.404 6 residues pruned to eliminate duplicates C: 10 11.192 1.966 0.543 0.768 0.778 0.333 CB 1.247 D: 10 7.627 2.664 0.021 0.182 0.778 0.333 CA 1.762 E: 11 16.983 2.341 0.668 0.755 0.800 0.400 CB 1.370 F: 14 16.063 2.143 0.537 0.803 0.846 0.462 CB 1.227 11 residues pruned to eliminate duplicates G: 15 19.617 2.058 0.278 0.887 1.000 0.857 CB 1.437 H: 9 9.386 2.094 0.848 0.851 0.750 0.625 CB 0.846 I: 15 13.092 2.059 0.302 0.484 0.786 0.500 CA 1.689 J: 13 19.737 2.216 0.170 0.916 1.000 0.917 CB 1.552 14 residues pruned to eliminate duplicates K: 10 4.573 2.192 -0.132 0.268 0.667 0.444 CA 1.566 18 residues pruned to eliminate duplicates L: 16 17.147 1.969 0.839 0.826 0.867 0.600 CB 1.064 18 residues pruned to eliminate duplicates M: 6 4.162 1.992 -0.294 0.729 1.000 0.600 CB 1.077 6 residues pruned to eliminate duplicates N: 11 20.431 2.320 0.549 0.781 0.900 0.700 CB 1.560 14 residues pruned to eliminate duplicates O: 6 9.340 1.936 0.637 0.569 1.000 0.600 N 1.233 P: 12 17.862 2.183 0.610 0.847 1.000 0.636 CB 1.137 12 residues pruned to eliminate duplicates Q: 9 12.080 1.790 0.564 0.748 1.000 0.750 CB 1.223 R: 6 3.213 1.586 0.047 0.415 0.800 0.400 CB 1.182 S: 8 7.465 2.098 0.704 0.817 0.857 0.571 CB 0.699 8 residues pruned to eliminate duplicates T: 6 5.821 1.971 0.257 0.294 0.800 0.600 CA 1.655 U: 10 8.791 1.852 0.589 0.806 0.778 0.556 CB 0.980 9 residues pruned to eliminate duplicates V: 8 7.746 1.718 0.146 0.832 1.000 0.714 CB 1.117 W: 8 5.029 1.589 0.693 0.815 0.857 0.571 CB 0.627 6 1.897 1.725 -0.162 0.316 0.600 0.400 O 1.198 ? X: 10 13.993 2.193 0.130 0.788 0.889 0.667 CA 1.644 10 residues pruned to eliminate duplicates Y: 6 7.279 2.027 0.255 0.654 0.800 0.400 CB 1.385 Z: 9 3.696 1.756 0.569 0.235 0.750 0.500 CB 0.860 Z: 13 20.008 2.146 0.390 0.885 1.000 0.833 CB 1.398 13 residues pruned to eliminate duplicates Z: 6 4.838 1.822 0.339 0.463 0.800 0.400 CB 1.152 Z: 9 7.307 2.224 0.417 0.302 0.750 0.500 CA 1.363 9 residues pruned to eliminate duplicates Z: 11 9.042 1.746 0.554 0.662 0.800 0.700 CB 1.133 10 residues pruned to eliminate duplicates Z: 9 13.155 1.896 0.719 0.922 1.000 0.875 CB 1.004 9 residues pruned to eliminate duplicates Z: 12 15.637 2.157 0.227 0.902 1.000 0.909 CB 1.270 12 residues pruned to eliminate duplicates Z: 8 8.516 1.959 0.203 0.503 0.857 0.429 CB 1.589 7 residues pruned to eliminate duplicates Z: 6 8.790 2.047 -0.007 0.788 1.000 0.400 CB 1.501 6 residues pruned to eliminate duplicates Z: 6 2.105 1.866 0.383 0.100 0.600 0.400 N 1.014 Z: 6 3.610 1.477 0.273 0.632 1.000 0.800 N 0.759 Z: 8 7.073 1.872 0.570 0.833 0.571 0.286 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 11.499 1.911 0.829 0.765 0.800 0.600 CB 1.455 6 residues pruned to eliminate duplicates Z: 14 18.154 2.063 0.542 0.907 0.923 0.692 CB 1.219 14 residues pruned to eliminate duplicates Z: 6 5.479 1.860 0.223 0.474 1.000 0.800 CB 1.106 6 residues pruned to eliminate duplicates Z: 10 10.122 1.630 0.858 0.651 0.778 0.444 CB 1.245 Z: 7 10.492 1.966 0.613 0.822 0.833 0.833 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 12.772 2.153 0.062 0.823 1.000 0.800 CB 1.335 7 residues pruned to eliminate duplicates Z: 14 20.626 2.083 0.323 0.868 1.000 0.692 CB 1.519 12 residues pruned to eliminate duplicates Z: 6 3.909 2.142 0.605 0.332 0.600 0.600 CB 1.018 Z: 10 7.626 1.814 0.590 0.771 0.778 0.556 CB 0.892 14 residues pruned to eliminate duplicates Z: 8 6.417 1.897 0.125 0.424 1.000 0.571 CB 1.230 Z: 11 18.283 2.185 0.593 0.868 1.000 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 6 2.114 1.736 0.070 0.466 0.600 0.600 CB 0.879 Z: 6 7.736 1.939 0.709 0.684 0.800 0.400 N 1.102 6 1.793 1.723 0.112 0.625 0.600 0.600 CB 0.620 ? Z: 6 3.444 1.519 0.178 0.418 0.800 0.600 N 1.172 Z: 6 7.457 1.381 0.899 0.758 1.000 1.000 CA 1.011 Z: 8 11.433 1.847 0.900 0.817 1.000 0.571 CB 0.935 8 residues pruned to eliminate duplicates Z: 8 4.284 1.588 0.708 0.689 0.714 0.429 N 0.703 Z: 7 3.497 1.700 0.273 0.614 0.667 0.333 CB 0.888 Z: 6 2.976 2.034 -0.173 0.469 1.000 0.400 CB 0.817 Z: 12 21.754 2.167 0.533 0.766 0.909 0.636 CB 1.716 12 residues pruned to eliminate duplicates Z: 14 7.157 1.571 0.427 0.761 0.769 0.692 CB 0.912 22 residues pruned to eliminate duplicates Z: 7 3.758 1.536 0.841 0.393 0.667 0.500 CB 0.912 7 residues pruned to eliminate duplicates Z: 6 5.929 1.904 0.225 0.600 0.800 0.600 CB 1.292 Z: 10 15.427 1.892 0.970 0.872 1.000 0.778 CB 1.006 10 residues pruned to eliminate duplicates Z: 6 2.806 1.840 0.676 0.876 0.800 0.800 CB 0.369 Z: 7 8.942 1.706 0.607 0.619 1.000 0.500 N 1.190 Z: 15 19.134 2.108 0.192 0.821 0.929 0.786 CB 1.660 17 residues pruned to eliminate duplicates Z: 13 24.969 2.235 0.474 0.835 1.000 0.750 CB 1.639 13 residues pruned to eliminate duplicates Z: 9 10.945 2.101 0.565 0.542 0.750 0.375 N 1.506 9 residues pruned to eliminate duplicates Z: 10 14.755 2.180 0.214 0.810 0.889 0.778 CA 1.596 10 residues pruned to eliminate duplicates Z: 7 8.763 1.896 0.457 0.854 0.833 0.833 CB 1.148 7 residues pruned to eliminate duplicates Z: 11 12.844 2.061 0.324 0.762 1.000 0.500 CB 1.179 11 residues pruned to eliminate duplicates Z: 10 6.624 1.936 0.269 0.788 0.667 0.333 CB 1.046 10 residues pruned to eliminate duplicates Z: 7 6.716 1.772 0.295 0.681 0.833 0.500 N 1.214 7 residues pruned to eliminate duplicates Z: 6 7.727 1.719 0.747 0.786 0.800 0.400 CA 1.119 6 residues pruned to eliminate duplicates Z: 7 3.124 1.785 0.043 0.497 0.500 0.500 CB 1.375 Z: 13 15.321 1.929 0.534 0.692 0.917 0.667 CA 1.369 13 residues pruned to eliminate duplicates Z: 9 8.789 1.919 0.344 0.719 0.625 0.375 CB 1.581 Z: 10 7.474 2.167 -0.199 0.804 1.000 0.667 CB 1.101 10 residues pruned to eliminate duplicates Z: 8 9.958 1.787 0.368 0.828 1.000 0.714 CB 1.159 Z: 6 3.917 1.766 0.176 0.508 0.800 0.000 CB 1.046 Z: 10 10.062 2.145 0.615 0.898 0.889 0.333 CB 0.779 10 residues pruned to eliminate duplicates Z: 8 3.748 1.525 0.172 0.458 0.857 0.571 CB 0.965 Z: 13 21.324 2.163 0.422 0.905 1.000 0.833 CB 1.424 13 residues pruned to eliminate duplicates Z: 7 4.488 1.835 0.431 0.679 0.667 0.500 CB 0.888 7 residues pruned to eliminate duplicates Z: 6 3.614 1.666 0.106 0.645 0.800 0.600 CB 0.958 4 residues pruned to eliminate duplicates Z: 11 11.009 1.709 0.603 0.817 0.900 0.700 CB 1.071 11 residues pruned to eliminate duplicates Z: 6 4.337 1.339 0.524 0.836 0.800 0.800 CA 0.890 Z: 6 3.456 1.492 0.827 0.292 0.800 0.600 CB 0.895 Z: 6 5.090 1.825 0.397 0.471 0.600 0.400 CA 1.531 Z: 7 2.292 1.590 -0.056 0.336 0.833 0.500 CB 0.894 Z: 9 2.753 1.608 -0.054 0.368 0.625 0.500 CB 1.179 Z: 7 8.095 1.549 0.732 0.793 0.833 0.667 CB 1.143 9 residues pruned to eliminate duplicates Z: 6 5.319 1.532 0.175 0.763 1.000 0.800 CA 1.046 8 residues pruned to eliminate duplicates Z: 7 8.542 1.952 0.652 0.655 0.667 0.667 CB 1.405 7 residues pruned to eliminate duplicates Z: 6 3.541 1.443 0.513 0.465 1.000 0.400 CB 0.752 Z: 8 2.575 1.554 0.393 0.504 0.714 0.429 CB 0.627 7 residues pruned to eliminate duplicates Z: 10 12.012 1.914 0.326 0.703 0.889 0.778 CB 1.475 12 residues pruned to eliminate duplicates Z: 6 4.229 1.827 0.304 0.571 0.800 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 6 2.928 1.637 0.745 0.274 0.800 0.600 N 0.740 Z: 7 4.930 1.764 0.175 0.476 1.000 0.333 CB 0.996 6 1.125 1.395 0.393 0.245 0.600 0.200 CB 0.579 ? Z: 6 4.583 1.413 0.627 0.410 1.000 0.400 CB 0.980 Z: 7 3.270 1.648 0.105 0.404 0.667 0.667 CB 1.216 Z: 9 3.225 1.467 0.485 0.331 0.500 0.250 C 1.259 Z: 11 16.817 2.182 0.142 0.896 1.000 1.000 O 1.528 11 residues pruned to eliminate duplicates Z: 6 2.916 1.945 0.036 0.377 0.800 0.400 CB 0.922 Z: 14 20.489 2.049 0.350 0.864 1.000 0.385 CA 1.506 14 residues pruned to eliminate duplicates Z: 6 4.188 2.029 0.185 0.266 0.600 0.200 CB 1.695 6 residues pruned to eliminate duplicates Z: 6 5.461 1.886 0.436 0.525 0.800 0.200 N 1.100 Z: 11 2.455 1.755 0.061 0.484 0.700 0.600 CB 0.605 9 residues pruned to eliminate duplicates Z: 8 7.244 1.687 0.194 0.617 1.000 0.571 CB 1.217 Z: 10 6.826 1.572 0.675 0.456 0.778 0.444 N 1.162 10 residues pruned to eliminate duplicates Z: 19 5.881 1.841 0.096 0.381 0.833 0.500 CB 0.936 8 residues pruned to eliminate duplicates Z: 9 3.887 1.625 0.175 0.365 0.750 0.375 N 1.109 Z: 9 4.694 1.652 0.413 0.309 0.750 0.375 CB 1.171 6 0.971 0.937 0.506 0.439 0.800 0.200 O 0.410 ? Z: 11 4.146 1.720 0.244 0.220 0.700 0.300 CB 1.215 Z: 10 8.499 1.588 0.446 0.643 0.889 0.556 O 1.215 8 residues pruned to eliminate duplicates Z: 7 3.417 1.792 -0.047 0.396 0.833 0.667 N 1.094 6 residues pruned to eliminate duplicates Z: 8 2.498 1.780 -0.014 0.231 0.857 0.286 CB 0.859 Z: 12 17.747 1.995 0.777 0.833 0.909 0.636 CB 1.245 12 residues pruned to eliminate duplicates Z: 14 20.999 2.178 0.487 0.878 1.000 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 6 5.507 1.629 1.041 0.354 0.800 0.600 CB 1.085 Z: 8 4.367 1.486 0.051 0.587 1.000 0.429 CB 0.972 8 residues pruned to eliminate duplicates Z: 10 3.765 1.525 0.278 0.592 0.667 0.222 CB 0.884 Using tripeptides from previous cycle as seeds Z: 8 12.778 1.949 0.498 0.896 1.000 0.857 CB 1.185 10 residues pruned to eliminate duplicates Z: 7 9.931 1.914 0.517 0.862 1.000 0.833 CB 1.025 7 residues pruned to eliminate duplicates Z: 9 7.958 1.900 0.632 0.595 0.875 0.250 CB 0.947 9 residues pruned to eliminate duplicates Z: 10 6.831 1.687 0.493 0.458 0.778 0.333 N 1.214 Z: 10 12.883 1.882 0.682 0.735 0.889 0.444 CB 1.236 19 residues pruned to eliminate duplicates Z: 7 8.005 1.841 0.612 0.782 1.000 0.667 CB 0.858 7 residues pruned to eliminate duplicates Z: 8 8.535 2.026 0.663 0.556 0.857 0.429 CB 1.058 8 residues pruned to eliminate duplicates Z: 7 5.903 1.781 0.765 0.763 0.667 0.333 N 0.910 7 residues pruned to eliminate duplicates Z: 6 12.379 2.145 0.852 0.814 1.000 0.600 CB 1.061 7 residues pruned to eliminate duplicates Z: 8 10.941 1.867 0.785 0.666 0.857 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 8 11.978 2.072 0.885 0.729 1.000 0.714 CB 0.943 8 residues pruned to eliminate duplicates Z: 8 3.417 1.584 0.230 0.377 0.857 0.143 CB 0.882 Z: 11 10.993 1.780 0.456 0.737 0.800 0.400 CB 1.355 19 residues pruned to eliminate duplicates Z: 8 11.511 1.919 0.441 0.746 1.000 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 11 7.985 1.736 0.452 0.616 0.800 0.400 CB 1.122 11 residues pruned to eliminate duplicates Z: 8 10.001 1.909 0.610 0.686 0.857 0.429 CB 1.210 8 residues pruned to eliminate duplicates Z: 7 9.196 2.033 0.459 0.647 0.833 0.500 CB 1.324 8 residues pruned to eliminate duplicates Z: 9 13.893 1.740 0.833 0.760 1.000 0.875 CB 1.222 9 residues pruned to eliminate duplicates Z: 11 7.468 1.984 0.658 0.610 0.900 0.500 CB 0.718 11 residues pruned to eliminate duplicates Z: 11 8.490 1.992 0.607 0.578 1.000 0.500 CB 0.778 18 residues pruned to eliminate duplicates Z: 11 7.946 1.961 0.730 0.539 0.800 0.400 CB 0.891 11 residues pruned to eliminate duplicates Z: 7 7.981 1.839 0.247 0.641 0.833 0.833 CB 1.494 6 residues pruned to eliminate duplicates Z: 11 4.365 1.758 0.423 0.520 0.800 0.300 CB 0.676 11 residues pruned to eliminate duplicates Z: 10 7.772 1.993 0.233 0.445 0.889 0.444 CB 1.255 10 residues pruned to eliminate duplicates Z: 7 6.571 2.064 0.194 0.496 0.667 0.167 N 1.640 7 residues pruned to eliminate duplicates Z: 11 7.043 1.946 0.345 0.659 0.800 0.400 CB 0.918 11 residues pruned to eliminate duplicates Z: 10 4.771 1.984 0.411 0.753 0.556 0.333 CB 0.816 10 residues pruned to eliminate duplicates Z: 10 5.461 1.942 0.620 0.624 0.556 0.333 N 0.926 Z: 8 7.326 1.631 0.444 0.757 1.000 0.429 N 0.936 8 residues pruned to eliminate duplicates Z: 11 10.298 1.700 0.413 0.747 0.900 0.600 N 1.209 8 residues pruned to eliminate duplicates Z: 13 10.261 1.565 0.338 0.815 0.917 0.750 N 1.174 12 residues pruned to eliminate duplicates Z: 14 9.330 1.809 0.335 0.824 0.769 0.769 CB 1.052 15 residues pruned to eliminate duplicates Z: 14 13.666 1.619 0.429 0.831 1.000 0.692 CB 1.231 13 residues pruned to eliminate duplicates Z: 18 12.638 1.708 0.438 0.771 0.882 0.588 CB 1.113 18 residues pruned to eliminate duplicates Z: 11 9.516 1.701 0.199 0.861 0.900 0.900 CB 1.204 11 residues pruned to eliminate duplicates Z: 9 8.089 1.627 0.335 0.640 1.000 0.875 CB 1.155 9 residues pruned to eliminate duplicates Z: 8 4.300 2.038 0.162 0.507 0.714 0.286 CB 0.955 8 residues pruned to eliminate duplicates Z: 7 4.666 1.898 -0.348 0.724 0.833 0.500 CA 1.509 6 residues pruned to eliminate duplicates Z: 13 17.515 2.242 0.066 0.866 1.000 0.500 CA 1.549 13 residues pruned to eliminate duplicates Z: 13 12.929 2.070 0.348 0.525 0.833 0.417 CB 1.566 13 residues pruned to eliminate duplicates Z: 12 16.622 2.302 0.295 0.597 1.000 0.727 CB 1.533 12 residues pruned to eliminate duplicates Z: 12 15.905 2.250 0.599 0.597 0.909 0.636 CB 1.336 12 residues pruned to eliminate duplicates Z: 11 23.817 2.368 0.605 0.779 0.900 0.900 CB 1.722 12 residues pruned to eliminate duplicates Z: 14 19.589 2.098 0.746 0.733 0.846 0.769 CB 1.422 14 residues pruned to eliminate duplicates Z: 9 7.956 1.824 0.823 0.622 0.625 0.625 CA 1.206 9 residues pruned to eliminate duplicates Z: 8 10.677 2.174 0.585 0.592 0.714 0.571 CB 1.502 8 residues pruned to eliminate duplicates Z: 8 15.651 2.217 0.700 0.790 0.857 0.714 CA 1.419 7 residues pruned to eliminate duplicates Z: 14 25.856 2.204 0.575 0.847 0.923 0.308 CB 1.662 14 residues pruned to eliminate duplicates Z: 8 7.645 1.926 0.311 0.779 0.714 0.429 CB 1.252 8 residues pruned to eliminate duplicates Z: 13 20.539 2.040 0.273 0.860 1.000 0.667 CB 1.679 13 residues pruned to eliminate duplicates Z: 11 14.237 2.181 0.421 0.659 0.800 0.500 N 1.566 11 residues pruned to eliminate duplicates Z: 13 10.449 2.100 0.344 0.638 0.667 0.417 N 1.409 13 residues pruned to eliminate duplicates Z: 18 14.740 1.960 0.400 0.586 0.824 0.529 N 1.457 16 residues pruned to eliminate duplicates Z: 13 17.301 2.051 0.265 0.843 1.000 0.833 CB 1.433 13 residues pruned to eliminate duplicates Z: 9 14.342 2.348 0.573 0.504 0.875 0.625 CB 1.563 9 residues pruned to eliminate duplicates Z: 13 10.502 2.033 0.254 0.568 0.750 0.417 CB 1.484 13 residues pruned to eliminate duplicates Z: 8 12.282 2.158 0.303 0.732 1.000 0.571 N 1.340 8 residues pruned to eliminate duplicates Z: 11 12.251 2.027 0.610 0.739 0.800 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 13 11.285 2.144 0.139 0.724 0.917 0.583 CB 1.188 13 residues pruned to eliminate duplicates Z: 6 7.720 2.092 0.026 0.527 1.000 0.600 CB 1.565 6 residues pruned to eliminate duplicates Z: 7 5.628 1.913 0.131 0.539 0.833 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 12 15.229 2.108 0.384 0.727 0.909 0.727 CB 1.412 11 residues pruned to eliminate duplicates Z: 6 3.799 1.348 1.076 0.392 0.600 0.400 CB 1.134 Z: 7 6.648 1.699 0.509 0.438 0.833 0.667 CB 1.355 Z: 6 5.434 1.548 0.568 0.488 0.800 0.600 O 1.267 7 residues pruned to eliminate duplicates Z: 8 6.885 1.695 0.326 0.507 0.857 0.429 N 1.341 6 residues pruned to eliminate duplicates Z: 8 5.259 1.783 0.525 0.343 0.714 0.286 N 1.213 8 residues pruned to eliminate duplicates Z: 18 9.629 2.059 0.087 0.352 0.765 0.412 CA 1.602 15 residues pruned to eliminate duplicates Z: 6 6.547 2.504 0.141 0.482 0.800 0.400 CA 1.304 6 residues pruned to eliminate duplicates Z: 19 16.700 2.191 0.392 0.405 0.833 0.444 CA 1.713 24 residues pruned to eliminate duplicates Z: 8 5.058 1.896 0.478 0.127 1.000 0.143 CA 1.089 8 residues pruned to eliminate duplicates Z: 10 7.266 2.368 0.338 0.313 0.667 0.222 CA 1.409 10 residues pruned to eliminate duplicates Z: 19 15.207 2.234 0.234 0.468 0.833 0.500 CA 1.612 20 residues pruned to eliminate duplicates Z: 6 4.304 2.062 0.632 0.281 0.800 0.200 CA 0.916 5 residues pruned to eliminate duplicates Z: 14 14.054 2.049 0.142 0.785 0.923 0.692 CB 1.404 14 residues pruned to eliminate duplicates Z: 14 18.799 2.148 0.341 0.771 1.000 0.462 CB 1.424 14 residues pruned to eliminate duplicates Z: 16 22.054 1.997 0.638 0.727 0.933 0.800 CB 1.519 14 residues pruned to eliminate duplicates Z: 14 24.993 2.202 0.677 0.906 1.000 0.692 CB 1.336 14 residues pruned to eliminate duplicates Z: 14 16.004 1.960 0.311 0.762 0.923 0.462 CB 1.482 14 residues pruned to eliminate duplicates Z: 17 18.433 2.053 0.535 0.638 0.938 0.688 CB 1.371 17 residues pruned to eliminate duplicates Z: 17 18.191 2.096 0.454 0.686 0.938 0.500 CB 1.342 17 residues pruned to eliminate duplicates Z: 17 17.755 2.066 0.417 0.731 0.875 0.500 CB 1.408 17 residues pruned to eliminate duplicates Z: 19 14.616 1.998 0.541 0.731 0.833 0.389 CB 1.091 19 residues pruned to eliminate duplicates Z: 11 20.164 2.178 0.568 0.881 1.000 0.800 CB 1.352 11 residues pruned to eliminate duplicates Z: 18 15.518 1.990 0.398 0.740 0.882 0.471 CB 1.237 18 residues pruned to eliminate duplicates Z: 11 18.586 2.191 0.970 0.877 1.000 0.800 CB 0.989 11 residues pruned to eliminate duplicates Z: 17 19.250 2.089 0.556 0.688 0.938 0.562 CB 1.329 17 residues pruned to eliminate duplicates Z: 20 16.151 1.878 0.470 0.652 0.947 0.421 CB 1.230 20 residues pruned to eliminate duplicates Z: 12 7.415 1.749 0.241 0.464 1.000 0.545 CB 1.069 Z: 9 9.172 1.820 0.239 0.619 1.000 0.750 CB 1.285 6 residues pruned to eliminate duplicates Z: 7 12.522 1.975 0.453 0.710 1.000 0.667 CA 1.473 7 residues pruned to eliminate duplicates Z: 7 13.575 1.921 0.717 0.777 1.000 0.500 CA 1.316 7 residues pruned to eliminate duplicates Z: 6 7.840 1.969 0.202 0.768 1.000 0.800 N 1.168 6 residues pruned to eliminate duplicates Z: 10 12.134 2.030 0.486 0.501 1.000 0.556 CB 1.339 7 residues pruned to eliminate duplicates Z: 9 7.716 1.463 0.769 0.728 1.000 0.375 CA 0.859 9 residues pruned to eliminate duplicates Z: 11 7.528 1.872 0.410 0.432 0.700 0.500 CA 1.383 11 residues pruned to eliminate duplicates Z: 10 11.541 2.036 0.360 0.504 1.000 0.556 CB 1.384 12 residues pruned to eliminate duplicates Z: 6 8.126 1.425 0.631 0.765 1.000 0.200 CA 1.235 4 residues pruned to eliminate duplicates Z: 6 3.122 1.596 0.011 0.720 0.800 0.600 CB 0.886 6 residues pruned to eliminate duplicates Z: 6 4.741 1.817 -0.102 0.501 1.000 0.400 CB 1.298 4 residues pruned to eliminate duplicates Z: 9 7.944 1.940 0.403 0.816 0.625 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 7 8.479 2.033 0.200 0.635 1.000 0.833 CB 1.250 7 residues pruned to eliminate duplicates Z: 13 8.913 1.924 0.347 0.558 0.750 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 15 19.995 1.999 0.852 0.904 0.857 0.571 CB 1.199 15 residues pruned to eliminate duplicates Z: 11 16.381 2.006 0.766 0.802 0.800 0.500 CB 1.404 11 residues pruned to eliminate duplicates Z: 8 5.072 1.771 0.574 0.571 0.714 0.429 CB 0.899 8 residues pruned to eliminate duplicates Z: 18 14.003 1.839 0.693 0.606 0.765 0.412 CB 1.290 18 residues pruned to eliminate duplicates Z: 9 9.229 1.984 0.825 0.627 0.750 0.250 CB 1.067 9 residues pruned to eliminate duplicates Z: 8 6.422 1.858 0.922 0.663 0.714 0.571 CB 0.818 8 residues pruned to eliminate duplicates Z: 6 5.707 2.059 0.525 0.425 0.600 0.400 CB 1.465 6 residues pruned to eliminate duplicates Z: 8 15.911 2.211 0.724 0.836 0.857 0.714 CB 1.377 8 residues pruned to eliminate duplicates Z: 7 9.356 2.027 0.264 0.671 1.000 0.500 N 1.273 7 residues pruned to eliminate duplicates Z: 8 12.300 2.092 0.389 0.691 1.000 0.429 CB 1.343 8 residues pruned to eliminate duplicates Z: 9 19.863 2.044 0.770 0.876 1.000 0.500 CB 1.411 9 residues pruned to eliminate duplicates Z: 11 12.690 1.953 0.845 0.720 0.700 0.500 CB 1.304 11 residues pruned to eliminate duplicates Z: 15 10.390 2.001 0.600 0.720 0.643 0.357 CB 1.105 15 residues pruned to eliminate duplicates Z: 8 8.726 1.813 0.233 0.507 1.000 0.143 CB 1.466 9 residues pruned to eliminate duplicates Z: 6 5.731 1.559 0.884 0.780 0.800 0.400 CA 0.852 6 residues pruned to eliminate duplicates Z: 10 8.940 1.951 0.372 0.321 0.889 0.111 CB 1.527 26 residues pruned to eliminate duplicates Z: 10 6.549 1.853 0.288 0.405 0.778 0.222 CB 1.299 Z: 6 3.197 1.529 0.572 0.282 0.800 0.600 CA 0.952 6 residues pruned to eliminate duplicates Z: 8 7.490 1.950 0.616 0.330 0.857 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 11 9.252 1.798 0.529 0.601 0.900 0.600 CB 1.074 11 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 8 E: 9 F: 7 G: 9 H: 14 I: 14 J: 19 K: 19 L: 16 M: 8 N: 12 O: 20 P: 20 CC for partial structure against native data = 14.04 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.721, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.861, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.907, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.888, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.876, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.864, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.855, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.845, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.836, Connect. = 0.798 for dens.mod. cycle 9 = 0.300, Contrast = 0.829, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2120 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 415 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 17.232 2.096 0.203 0.854 0.923 0.692 CB 1.517 B: 11 14.015 1.760 0.701 0.861 0.900 0.600 CB 1.209 10 residues pruned to eliminate duplicates C: 7 16.473 2.151 1.483 0.850 0.833 0.500 CB 1.119 D: 17 10.198 1.847 0.171 0.432 1.000 0.438 N 1.265 E: 8 14.380 2.023 0.549 0.868 1.000 1.000 CB 1.269 6 residues pruned to eliminate duplicates F: 14 11.103 1.844 0.072 0.815 1.000 0.769 CB 1.184 14 residues pruned to eliminate duplicates G: 6 8.194 2.147 -0.177 0.686 1.000 0.800 N 1.749 H: 17 16.241 1.912 0.543 0.808 0.938 0.625 CB 1.122 16 residues pruned to eliminate duplicates I: 9 11.078 1.858 0.822 0.741 0.875 0.625 CB 1.065 6 residues pruned to eliminate duplicates J: 6 10.577 2.226 0.777 0.850 0.800 0.600 CB 1.107 6 residues pruned to eliminate duplicates K: 17 17.872 2.007 0.537 0.695 0.812 0.562 CB 1.492 12 residues pruned to eliminate duplicates L: 6 6.117 1.820 0.404 0.418 0.800 0.800 CB 1.458 M: 10 4.931 2.148 0.347 0.279 0.556 0.444 CA 1.312 N: 6 6.368 2.016 0.678 0.684 0.600 0.600 CB 1.185 O: 13 14.781 2.112 0.622 0.677 0.833 0.500 CB 1.270 6 residues pruned to eliminate duplicates P: 6 8.267 1.784 0.482 0.780 0.800 0.800 CB 1.366 6 residues pruned to eliminate duplicates Q: 15 12.134 1.921 0.861 0.745 0.714 0.571 CB 1.020 6 residues pruned to eliminate duplicates R: 10 13.038 2.237 0.433 0.722 0.778 0.444 CB 1.425 10 residues pruned to eliminate duplicates S: 13 13.840 2.017 0.605 0.828 0.750 0.583 CB 1.239 12 residues pruned to eliminate duplicates T: 6 3.142 1.926 -0.154 0.296 1.000 0.400 CB 1.084 U: 12 15.795 1.878 0.717 0.807 0.909 0.636 CB 1.243 16 residues pruned to eliminate duplicates V: 6 3.083 1.336 0.447 0.604 0.600 0.600 O 1.077 W: 13 8.748 2.050 0.193 0.428 0.833 0.417 CB 1.336 8 residues pruned to eliminate duplicates X: 8 2.837 1.638 0.268 0.338 0.714 0.429 N 0.862 Y: 7 2.930 2.002 -0.201 0.455 0.833 0.500 CB 0.939 Z: 6 3.143 1.709 0.106 0.444 0.800 0.600 CB 0.985 Z: 8 5.393 1.720 -0.003 0.844 1.000 0.714 CB 0.884 Z: 11 11.796 2.090 0.137 0.728 0.900 0.700 CB 1.421 11 residues pruned to eliminate duplicates Z: 9 10.388 1.920 0.318 0.551 1.000 0.625 CB 1.381 6 residues pruned to eliminate duplicates Z: 8 5.493 1.746 0.314 0.358 0.714 0.429 CB 1.477 Z: 8 11.078 1.966 1.019 0.615 0.857 0.571 CA 1.103 7 residues pruned to eliminate duplicates Z: 6 3.222 1.441 0.455 0.549 0.600 0.400 CB 1.091 Z: 6 6.232 1.883 0.075 0.651 1.000 0.600 CB 1.197 6 residues pruned to eliminate duplicates Z: 7 9.986 2.013 0.066 0.790 1.000 0.833 CA 1.473 Z: 7 9.745 1.808 0.654 0.849 1.000 0.500 CB 0.986 7 residues pruned to eliminate duplicates Z: 12 17.746 2.206 0.459 0.716 0.909 0.636 CB 1.505 14 residues pruned to eliminate duplicates Z: 7 8.878 1.784 0.351 0.615 1.000 0.500 N 1.349 6 residues pruned to eliminate duplicates Z: 7 3.041 2.046 -0.166 0.333 0.667 0.333 CB 1.309 Z: 9 13.333 2.016 0.340 0.877 1.000 1.000 CB 1.268 9 residues pruned to eliminate duplicates Z: 13 13.446 1.969 0.339 0.777 0.833 0.417 CA 1.383 13 residues pruned to eliminate duplicates Z: 7 6.186 2.020 0.052 0.403 1.000 0.333 CB 1.316 7 residues pruned to eliminate duplicates Z: 16 15.196 1.988 0.200 0.830 1.000 0.667 CB 1.236 16 residues pruned to eliminate duplicates Z: 12 19.752 2.145 0.579 0.909 1.000 0.818 CB 1.248 13 residues pruned to eliminate duplicates Z: 8 5.220 1.860 0.331 0.191 0.857 0.286 CB 1.346 Z: 8 3.988 1.880 0.116 0.190 0.857 0.143 CB 1.214 Z: 9 5.185 1.621 0.027 0.789 1.000 0.750 CB 0.854 9 residues pruned to eliminate duplicates Z: 7 2.699 1.627 0.063 0.248 0.667 0.500 CB 1.279 6 1.936 1.773 -0.210 0.377 0.800 0.400 CB 0.881 ? Z: 10 16.502 2.149 0.256 0.782 0.889 0.889 CB 1.788 10 residues pruned to eliminate duplicates Z: 15 13.048 1.880 0.896 0.800 0.714 0.429 CB 1.054 15 residues pruned to eliminate duplicates Z: 9 5.342 2.179 -0.037 0.379 0.750 0.625 CB 1.365 5 residues pruned to eliminate duplicates Z: 16 17.466 2.012 0.402 0.872 1.000 0.867 CB 1.164 16 residues pruned to eliminate duplicates Z: 6 3.166 1.729 0.494 0.470 0.800 0.400 CB 0.707 Z: 11 6.040 1.766 0.371 0.467 0.900 0.400 CB 0.907 Z: 9 3.298 1.801 0.140 0.262 0.750 0.500 CB 0.993 Z: 7 12.114 2.008 0.373 0.754 1.000 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 6 2.845 2.156 -0.188 0.241 0.800 0.600 CB 1.225 6 residues pruned to eliminate duplicates Z: 10 15.987 2.140 0.848 0.572 0.889 0.444 N 1.414 10 residues pruned to eliminate duplicates Z: 8 11.476 1.772 0.489 0.825 1.000 1.000 CA 1.240 Z: 10 9.120 1.736 0.751 0.394 0.778 0.444 N 1.438 10 residues pruned to eliminate duplicates Z: 11 9.388 1.926 0.581 0.376 0.800 0.500 CB 1.392 11 residues pruned to eliminate duplicates Z: 6 6.485 1.754 0.218 0.670 1.000 0.400 N 1.161 Z: 7 4.231 1.512 0.066 0.697 0.833 0.667 CB 1.074 Z: 10 9.164 1.588 0.398 0.725 0.889 0.556 O 1.264 Z: 6 3.021 1.561 0.749 0.309 0.600 0.600 O 1.019 Z: 8 4.626 1.506 0.662 0.616 1.000 0.571 CB 0.626 Z: 6 3.473 1.648 0.180 0.433 1.000 0.400 CB 0.855 Z: 20 6.959 1.886 0.258 0.293 0.684 0.474 CB 1.240 7 residues pruned to eliminate duplicates Z: 8 5.202 1.774 0.606 0.323 0.714 0.571 CA 1.174 Z: 6 4.911 1.889 -0.008 0.671 1.000 0.600 CB 1.001 Z: 6 9.525 1.558 0.519 0.828 1.000 1.000 C 1.354 5 residues pruned to eliminate duplicates 6 1.206 1.314 0.385 0.392 0.600 0.400 CB 0.554 ? Z: 13 14.129 1.950 0.428 0.763 0.750 0.250 CB 1.547 13 residues pruned to eliminate duplicates Z: 12 7.506 1.933 0.219 0.507 0.818 0.545 CB 1.165 18 residues pruned to eliminate duplicates Z: 8 6.202 1.633 0.344 0.346 0.857 0.429 O 1.473 Z: 9 7.021 1.636 0.360 0.561 1.000 0.500 CB 1.052 Z: 8 5.089 1.569 0.308 0.717 0.857 0.429 CB 0.898 8 residues pruned to eliminate duplicates Z: 14 24.468 2.158 0.483 0.827 1.000 0.615 CB 1.597 12 residues pruned to eliminate duplicates Z: 8 3.886 2.402 -0.151 0.228 0.714 0.286 CA 1.385 8 residues pruned to eliminate duplicates Z: 6 9.739 1.791 0.603 0.540 1.000 0.800 CB 1.458 Z: 6 2.009 1.495 0.008 0.328 0.800 0.400 CB 0.900 Z: 7 3.245 1.634 0.263 0.287 0.667 0.333 N 1.223 Z: 6 8.750 1.649 0.316 0.869 1.000 0.600 CB 1.317 Z: 13 12.146 2.081 0.429 0.879 1.000 0.833 CB 0.855 13 residues pruned to eliminate duplicates Z: 6 3.686 1.679 0.198 0.340 1.000 0.400 CB 0.975 6 residues pruned to eliminate duplicates Z: 10 4.158 1.798 0.412 0.193 0.778 0.556 CB 1.013 Z: 7 7.301 1.796 0.523 0.486 0.833 0.333 O 1.326 Z: 11 10.643 1.780 0.983 0.747 0.700 0.300 CB 1.092 10 residues pruned to eliminate duplicates Z: 14 8.790 1.993 0.341 0.509 0.846 0.462 CA 1.068 15 residues pruned to eliminate duplicates Z: 10 12.426 1.803 0.459 0.554 1.000 0.667 CB 1.494 Z: 6 8.173 1.748 0.368 0.610 1.000 0.800 CB 1.377 6 residues pruned to eliminate duplicates Z: 6 3.120 1.799 -0.067 0.408 0.600 0.400 CB 1.526 6 residues pruned to eliminate duplicates Z: 9 6.052 1.603 0.286 0.768 0.875 0.500 CB 0.935 Z: 8 4.063 1.774 0.246 0.341 0.857 0.286 CB 0.964 Z: 7 2.851 1.634 0.182 0.244 0.833 0.667 N 0.973 Z: 7 2.743 1.287 0.545 0.302 0.667 0.500 CB 1.054 Z: 8 2.604 2.055 0.191 0.305 0.571 0.286 CB 0.875 6 0.965 1.321 -0.219 0.304 0.800 0.400 CB 0.651 ? Z: 8 6.259 1.747 0.078 0.823 1.000 1.000 CB 0.950 8 residues pruned to eliminate duplicates Z: 6 3.525 1.683 0.710 0.846 1.000 1.000 CB 0.407 Z: 9 3.004 1.885 0.408 0.284 0.750 0.500 CB 0.681 Z: 9 3.474 1.881 0.217 0.392 0.625 0.500 CB 0.962 Z: 6 3.269 1.551 0.663 0.641 0.800 0.600 CB 0.621 6 residues pruned to eliminate duplicates Z: 6 3.918 1.368 0.217 0.481 1.000 0.800 N 1.074 Z: 8 7.850 1.638 0.467 0.548 1.000 0.286 CB 1.178 6 1.501 1.152 0.359 0.451 0.600 0.600 N 0.751 ? Z: 11 13.507 2.181 0.279 0.874 1.000 0.800 CB 1.114 11 residues pruned to eliminate duplicates Z: 11 9.659 1.911 0.513 0.484 0.900 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 13 5.274 1.650 0.382 0.372 0.583 0.333 CB 1.314 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.651 1.857 0.371 0.584 0.875 0.500 CB 1.267 9 residues pruned to eliminate duplicates Z: 12 9.560 1.803 0.521 0.482 0.909 0.455 CB 1.177 10 residues pruned to eliminate duplicates Z: 6 4.060 1.604 0.538 0.296 0.800 0.400 O 1.155 6 residues pruned to eliminate duplicates Z: 6 6.268 1.622 0.452 0.866 0.800 0.800 CA 1.089 Z: 8 8.955 1.544 0.602 0.821 1.000 0.571 CA 1.036 6 residues pruned to eliminate duplicates Z: 7 5.296 1.584 0.305 0.735 0.833 0.667 CA 1.016 7 residues pruned to eliminate duplicates Z: 6 4.750 1.893 -0.080 0.623 1.000 0.400 CB 1.086 6 residues pruned to eliminate duplicates Z: 8 13.197 1.999 0.710 0.833 0.857 0.571 CB 1.278 9 residues pruned to eliminate duplicates Z: 8 8.547 1.872 0.657 0.797 0.714 0.429 CB 1.124 8 residues pruned to eliminate duplicates Z: 9 8.734 2.021 0.593 0.722 0.625 0.375 CB 1.256 9 residues pruned to eliminate duplicates Z: 10 8.518 1.812 0.612 0.717 0.889 0.333 CB 0.898 10 residues pruned to eliminate duplicates Z: 6 2.772 1.908 0.311 0.523 0.800 0.400 CB 0.606 6 residues pruned to eliminate duplicates Z: 6 4.783 1.925 0.483 0.429 0.800 0.200 CB 1.008 6 residues pruned to eliminate duplicates Z: 6 3.086 1.920 0.592 0.680 0.800 0.200 N 0.478 6 residues pruned to eliminate duplicates Z: 7 5.660 1.891 0.865 0.731 0.667 0.000 CB 0.799 7 residues pruned to eliminate duplicates Z: 6 9.637 2.047 0.657 0.768 1.000 0.400 CB 1.003 14 residues pruned to eliminate duplicates Z: 9 14.662 1.733 1.145 0.785 0.875 0.750 CB 1.240 9 residues pruned to eliminate duplicates Z: 10 11.253 1.677 0.620 0.853 0.889 0.667 CB 1.148 10 residues pruned to eliminate duplicates Z: 8 11.963 2.031 0.666 0.651 0.857 0.286 CB 1.354 9 residues pruned to eliminate duplicates Z: 9 8.539 1.865 0.311 0.738 0.875 0.250 CB 1.140 9 residues pruned to eliminate duplicates Z: 11 10.243 1.809 0.343 0.537 0.900 0.400 CB 1.428 16 residues pruned to eliminate duplicates Z: 8 13.269 1.884 0.542 0.779 1.000 0.714 CA 1.350 7 residues pruned to eliminate duplicates Z: 8 6.926 1.834 0.614 0.613 0.857 0.429 CB 0.927 8 residues pruned to eliminate duplicates Z: 6 4.424 1.825 0.390 0.643 0.800 0.400 CB 0.853 4 residues pruned to eliminate duplicates Z: 6 5.417 1.764 0.318 0.696 1.000 0.400 CB 0.871 6 residues pruned to eliminate duplicates Z: 8 3.872 1.680 0.562 0.274 0.857 0.286 CB 0.840 8 residues pruned to eliminate duplicates Z: 9 5.836 1.828 0.494 0.371 0.625 0.500 CB 1.387 Z: 8 7.553 1.969 0.185 0.483 1.000 0.714 N 1.244 8 residues pruned to eliminate duplicates Z: 10 10.596 1.894 0.573 0.759 0.778 0.556 CB 1.210 9 residues pruned to eliminate duplicates Z: 11 8.898 1.737 0.385 0.822 1.000 0.700 CB 0.884 8 residues pruned to eliminate duplicates Z: 11 10.732 1.778 0.309 0.834 1.000 0.700 CB 1.093 11 residues pruned to eliminate duplicates Z: 9 8.059 1.806 0.460 0.517 0.875 0.625 N 1.215 9 residues pruned to eliminate duplicates Z: 8 4.920 1.693 0.357 0.579 0.714 0.571 CB 1.050 8 residues pruned to eliminate duplicates Z: 7 4.699 1.559 0.627 0.643 0.833 0.333 N 0.794 7 residues pruned to eliminate duplicates Z: 8 6.467 2.153 0.296 0.308 0.714 0.429 CB 1.519 8 residues pruned to eliminate duplicates Z: 13 15.087 2.031 0.337 0.738 0.917 0.500 CB 1.414 13 residues pruned to eliminate duplicates Z: 12 18.157 2.176 0.447 0.737 0.909 0.727 N 1.545 12 residues pruned to eliminate duplicates Z: 13 21.100 2.113 0.477 0.813 0.917 0.750 CB 1.622 13 residues pruned to eliminate duplicates Z: 10 18.513 2.280 0.479 0.769 0.889 0.444 CB 1.623 10 residues pruned to eliminate duplicates Z: 15 18.846 2.028 0.615 0.827 0.857 0.500 CB 1.352 15 residues pruned to eliminate duplicates Z: 13 19.336 2.134 0.521 0.652 1.000 0.500 CB 1.493 12 residues pruned to eliminate duplicates Z: 6 4.849 1.825 0.494 0.531 0.800 0.600 CA 0.964 6 residues pruned to eliminate duplicates Z: 9 10.751 1.916 0.679 0.662 0.750 0.500 CA 1.355 8 residues pruned to eliminate duplicates Z: 8 10.184 2.089 0.454 0.699 0.857 0.429 CA 1.233 8 residues pruned to eliminate duplicates Z: 14 18.832 2.121 0.340 0.785 0.923 0.462 N 1.549 14 residues pruned to eliminate duplicates Z: 14 8.826 1.800 0.643 0.381 0.692 0.462 N 1.357 14 residues pruned to eliminate duplicates Z: 14 4.561 1.891 0.127 0.253 0.692 0.462 CB 1.139 12 residues pruned to eliminate duplicates Z: 11 17.004 2.058 0.797 0.659 0.900 0.600 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 3.359 1.945 0.197 0.330 0.400 0.200 CB 1.375 11 residues pruned to eliminate duplicates Z: 14 11.839 2.069 0.567 0.454 0.769 0.308 CB 1.380 15 residues pruned to eliminate duplicates Z: 17 18.853 2.089 0.422 0.832 0.875 0.625 CB 1.362 17 residues pruned to eliminate duplicates Z: 10 20.095 2.232 0.297 0.878 1.000 0.667 CB 1.679 10 residues pruned to eliminate duplicates Z: 15 12.182 2.161 0.334 0.528 0.857 0.786 CB 1.282 15 residues pruned to eliminate duplicates Z: 12 13.883 2.088 0.682 0.449 0.909 0.364 CB 1.382 12 residues pruned to eliminate duplicates Z: 6 4.949 1.772 0.610 0.482 0.800 0.600 N 0.988 6 residues pruned to eliminate duplicates Z: 12 10.787 2.061 0.292 0.594 0.818 0.364 CB 1.365 12 residues pruned to eliminate duplicates Z: 10 10.544 2.169 0.371 0.775 0.667 0.556 CB 1.390 10 residues pruned to eliminate duplicates Z: 14 12.099 2.036 0.310 0.726 0.923 0.615 CB 1.112 14 residues pruned to eliminate duplicates Z: 12 5.432 2.081 -0.027 0.527 0.818 0.273 CB 0.963 12 residues pruned to eliminate duplicates Z: 6 4.944 1.920 -0.033 0.469 0.800 0.400 CB 1.536 4 residues pruned to eliminate duplicates Z: 12 17.414 2.058 0.463 0.851 0.909 0.727 CB 1.419 12 residues pruned to eliminate duplicates Z: 10 4.967 1.952 0.158 0.645 0.667 0.444 CB 0.960 10 residues pruned to eliminate duplicates Z: 9 6.310 2.012 0.206 0.387 0.750 0.375 CB 1.382 9 residues pruned to eliminate duplicates Z: 11 3.416 1.741 0.304 0.243 0.700 0.300 CB 0.915 11 residues pruned to eliminate duplicates Z: 7 7.366 1.820 0.600 0.559 0.667 0.500 CB 1.462 7 residues pruned to eliminate duplicates Z: 9 6.482 1.735 0.380 0.385 0.750 0.375 CB 1.441 9 residues pruned to eliminate duplicates Z: 11 7.298 1.831 0.254 0.394 1.000 0.600 N 1.125 12 residues pruned to eliminate duplicates Z: 10 12.055 1.784 0.528 0.625 0.889 0.444 CB 1.475 15 residues pruned to eliminate duplicates Z: 9 13.832 2.045 0.399 0.589 1.000 0.750 N 1.570 10 residues pruned to eliminate duplicates Z: 6 3.372 1.676 1.205 0.280 0.400 0.400 C 1.308 Z: 16 7.882 2.169 0.301 0.352 0.600 0.467 CA 1.411 21 residues pruned to eliminate duplicates Z: 6 5.006 2.448 0.178 0.466 0.800 0.400 CA 1.005 6 residues pruned to eliminate duplicates Z: 14 17.988 1.943 0.523 0.789 0.923 0.692 CB 1.417 14 residues pruned to eliminate duplicates Z: 9 4.771 1.951 0.457 0.295 0.750 0.500 CB 0.996 Z: 8 4.578 2.129 0.165 0.259 0.714 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 11 7.475 2.069 0.300 0.518 0.900 0.400 CB 0.959 19 residues pruned to eliminate duplicates Z: 16 15.458 1.933 0.307 0.833 0.867 0.800 CB 1.367 16 residues pruned to eliminate duplicates Z: 14 16.685 1.946 0.433 0.738 0.846 0.538 CB 1.585 14 residues pruned to eliminate duplicates Z: 18 21.411 2.173 0.385 0.723 0.941 0.529 CB 1.499 16 residues pruned to eliminate duplicates Z: 16 22.549 2.026 0.640 0.787 1.000 0.400 CB 1.361 22 residues pruned to eliminate duplicates Z: 16 20.582 1.968 0.554 0.838 1.000 0.600 CB 1.299 16 residues pruned to eliminate duplicates Z: 9 10.345 1.933 0.453 0.746 0.750 0.750 CB 1.393 9 residues pruned to eliminate duplicates Z: 12 14.573 2.044 1.050 0.622 0.818 0.545 CB 1.142 12 residues pruned to eliminate duplicates Z: 14 17.484 2.140 0.450 0.826 0.923 0.769 CB 1.276 14 residues pruned to eliminate duplicates Z: 8 10.220 1.766 0.525 0.745 0.857 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 15 21.524 2.128 0.458 0.846 1.000 0.786 CB 1.378 15 residues pruned to eliminate duplicates Z: 7 10.908 2.030 0.518 0.754 0.833 0.667 CA 1.383 7 residues pruned to eliminate duplicates Z: 7 10.448 1.802 0.574 0.738 1.000 0.333 CB 1.215 7 residues pruned to eliminate duplicates Z: 12 10.771 1.999 0.440 0.432 1.000 0.455 CB 1.211 12 residues pruned to eliminate duplicates Z: 9 10.549 1.948 0.571 0.532 1.000 0.500 CA 1.181 8 residues pruned to eliminate duplicates Z: 10 10.115 2.006 0.383 0.414 0.889 0.333 CB 1.495 6 residues pruned to eliminate duplicates Z: 6 8.493 1.652 0.652 0.699 0.800 0.400 CB 1.451 5 residues pruned to eliminate duplicates Z: 16 8.557 1.597 0.634 0.693 0.800 0.600 CB 0.887 16 residues pruned to eliminate duplicates Z: 13 21.589 1.947 0.874 0.910 0.917 0.583 CB 1.322 11 residues pruned to eliminate duplicates Z: 10 12.101 1.980 0.776 0.747 0.889 0.556 CB 1.035 10 residues pruned to eliminate duplicates Z: 13 6.792 1.832 0.377 0.448 0.583 0.417 CA 1.406 12 residues pruned to eliminate duplicates Z: 14 16.779 1.996 0.650 0.880 1.000 0.538 CB 1.023 14 residues pruned to eliminate duplicates Z: 16 17.502 2.028 0.768 0.870 0.933 0.467 CB 0.986 16 residues pruned to eliminate duplicates Z: 12 13.639 2.103 0.884 0.840 0.636 0.545 CB 1.217 12 residues pruned to eliminate duplicates Z: 12 14.701 2.032 0.984 0.691 0.818 0.545 CB 1.128 18 residues pruned to eliminate duplicates Z: 12 14.715 2.123 0.602 0.817 0.727 0.455 CB 1.362 12 residues pruned to eliminate duplicates Z: 12 12.280 1.927 1.032 0.675 0.727 0.545 CB 1.107 12 residues pruned to eliminate duplicates Z: 14 7.523 1.805 0.907 0.517 0.846 0.231 CB 0.704 14 residues pruned to eliminate duplicates Z: 18 18.141 1.884 0.766 0.764 0.882 0.588 CB 1.186 18 residues pruned to eliminate duplicates Z: 13 11.448 1.835 0.714 0.598 0.917 0.750 CB 1.044 13 residues pruned to eliminate duplicates Z: 10 12.166 1.863 0.673 0.827 0.889 0.556 CB 1.103 10 residues pruned to eliminate duplicates Z: 16 14.800 1.956 0.750 0.772 0.800 0.400 CB 1.097 16 residues pruned to eliminate duplicates Z: 11 6.631 2.145 0.069 0.353 0.800 0.500 CB 1.339 Z: 17 11.486 2.138 0.203 0.368 0.812 0.562 CB 1.584 23 residues pruned to eliminate duplicates Z: 8 7.409 1.932 0.101 0.491 0.857 0.286 CB 1.550 11 residues pruned to eliminate duplicates Z: 7 8.501 1.905 0.262 0.598 0.833 0.667 N 1.577 7 residues pruned to eliminate duplicates Z: 10 6.412 2.262 0.149 0.281 0.667 0.444 CB 1.579 10 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 7 D: 8 E: 9 F: 8 G: 9 H: 11 I: 13 J: 16 K: 19 L: 28 M: 13 N: 18 O: 20 CC for partial structure against native data = 15.18 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.731, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.854, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.900, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.880, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.865, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.853, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.842, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.833, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.824, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.818, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2062 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 409 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 12.722 1.824 0.211 0.874 1.000 0.786 CB 1.120 B: 11 11.599 2.000 0.338 0.813 0.800 0.500 CB 1.305 C: 15 16.631 1.974 0.295 0.859 1.000 0.714 CB 1.279 14 residues pruned to eliminate duplicates D: 6 3.520 2.086 0.109 0.406 0.800 0.600 CB 0.939 E: 13 8.604 1.741 0.345 0.540 1.000 0.583 CB 1.020 F: 15 10.164 1.863 0.375 0.439 0.929 0.571 CB 1.217 13 residues pruned to eliminate duplicates G: 6 10.161 2.071 0.195 0.677 1.000 0.600 N 1.561 H: 16 16.821 2.022 0.305 0.861 1.000 0.800 CB 1.209 16 residues pruned to eliminate duplicates I: 8 5.471 1.966 0.203 0.832 0.857 0.714 CB 0.766 J: 6 5.100 2.033 0.368 0.337 0.800 0.600 CB 1.224 K: 11 12.887 1.858 0.510 0.834 1.000 0.700 CB 1.089 11 residues pruned to eliminate duplicates L: 11 21.367 2.016 0.669 0.871 1.000 0.700 CB 1.465 15 residues pruned to eliminate duplicates M: 10 9.755 2.015 0.521 0.808 0.667 0.333 CB 1.217 N: 6 5.923 1.973 -0.108 0.821 1.000 1.000 CB 1.140 O: 10 12.556 1.857 0.545 0.786 0.778 0.333 N 1.458 P: 11 13.538 1.841 0.514 0.695 0.900 0.400 CB 1.428 14 residues pruned to eliminate duplicates Q: 7 6.911 2.009 0.206 0.410 0.833 0.500 CB 1.536 R: 7 2.113 1.609 0.056 0.313 0.667 0.500 CB 0.937 S: 6 7.861 1.953 0.343 0.532 0.800 0.600 CB 1.625 T: 13 10.328 1.736 0.490 0.452 0.917 0.500 CB 1.321 12 residues pruned to eliminate duplicates U: 10 5.412 1.775 0.416 0.317 0.778 0.444 CB 1.130 10 residues pruned to eliminate duplicates V: 7 8.763 1.862 0.342 0.835 1.000 0.667 CB 1.073 W: 9 9.382 1.932 0.308 0.488 0.875 0.750 CB 1.518 X: 9 6.055 1.860 0.333 0.432 0.750 0.500 CB 1.235 Y: 7 10.338 2.061 0.231 0.645 1.000 1.000 CB 1.452 Z: 13 8.357 1.968 0.132 0.437 0.833 0.500 CB 1.387 Z: 7 5.141 1.940 0.053 0.793 0.833 0.667 CB 0.953 7 residues pruned to eliminate duplicates Z: 11 8.627 1.853 0.591 0.631 0.700 0.300 CB 1.168 11 residues pruned to eliminate duplicates Z: 9 3.880 1.731 0.845 0.745 0.625 0.500 CB 0.552 Z: 8 9.789 1.810 0.534 0.769 1.000 0.571 CB 1.050 Z: 12 7.497 1.793 0.197 0.422 0.909 0.545 CB 1.257 12 residues pruned to eliminate duplicates Z: 17 17.485 2.081 0.457 0.806 0.812 0.562 CB 1.359 10 residues pruned to eliminate duplicates Z: 10 12.361 1.878 0.653 0.789 0.778 0.667 N 1.324 6 1.365 2.018 0.451 0.545 0.400 0.400 CB 0.499 ? Z: 9 7.316 1.911 0.206 0.660 0.750 0.500 CB 1.289 6 residues pruned to eliminate duplicates Z: 7 8.401 2.003 -0.007 0.723 1.000 0.833 CB 1.410 6 residues pruned to eliminate duplicates Z: 8 2.252 1.580 -0.109 0.388 0.571 0.571 CB 1.191 Z: 6 7.885 1.820 0.383 0.826 0.800 0.800 N 1.322 5 residues pruned to eliminate duplicates Z: 6 5.591 2.033 0.482 0.472 0.600 0.600 CB 1.423 Z: 14 12.458 1.805 0.554 0.813 0.769 0.538 CB 1.219 9 residues pruned to eliminate duplicates Z: 12 11.937 1.526 0.708 0.827 0.909 0.545 CB 1.144 8 residues pruned to eliminate duplicates Z: 6 3.070 1.829 0.198 0.821 1.000 0.600 CB 0.474 Z: 6 2.571 1.618 0.415 0.615 0.800 0.200 CB 0.563 Z: 6 5.056 1.888 0.277 0.462 0.800 0.600 CB 1.218 Z: 7 5.508 1.819 0.028 0.627 1.000 0.667 CB 1.066 Z: 11 10.942 1.812 0.603 0.774 0.900 0.600 CB 1.039 11 residues pruned to eliminate duplicates Z: 11 2.981 1.682 0.105 0.261 0.700 0.600 CB 0.952 11 residues pruned to eliminate duplicates Z: 9 4.812 1.790 0.137 0.298 1.000 0.250 CB 1.047 9 residues pruned to eliminate duplicates Z: 10 5.309 1.725 0.496 0.787 0.889 0.444 CB 0.599 7 residues pruned to eliminate duplicates Z: 6 5.116 1.448 0.143 0.772 1.000 0.800 CA 1.086 6 residues pruned to eliminate duplicates Z: 8 5.864 1.483 0.233 0.732 1.000 0.714 CB 0.984 Z: 10 13.443 1.731 0.799 0.828 1.000 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 9 7.884 2.204 0.409 0.829 0.750 0.500 CB 0.900 9 residues pruned to eliminate duplicates Z: 10 5.017 1.759 0.716 0.350 0.667 0.556 N 0.978 Z: 9 9.742 1.969 0.389 0.700 1.000 0.625 N 1.049 6 residues pruned to eliminate duplicates Z: 11 6.881 1.715 0.208 0.657 0.900 0.300 CB 1.009 10 residues pruned to eliminate duplicates Z: 6 2.662 1.371 0.285 0.649 0.800 0.600 CB 0.735 Z: 12 4.251 1.846 0.039 0.376 0.727 0.455 CB 1.050 12 residues pruned to eliminate duplicates Z: 16 16.007 1.937 0.565 0.858 0.933 0.867 CB 1.076 16 residues pruned to eliminate duplicates Z: 6 4.443 1.802 0.258 0.285 0.800 0.600 CB 1.395 7 1.906 1.490 0.043 0.232 0.667 0.500 O 1.027 ? Z: 6 6.603 1.774 0.236 0.858 1.000 1.000 N 0.992 Z: 9 13.345 1.999 0.581 0.755 0.875 0.625 CB 1.359 11 residues pruned to eliminate duplicates Z: 7 4.936 1.649 0.085 0.605 1.000 0.667 N 1.019 6 residues pruned to eliminate duplicates Z: 14 19.544 2.063 0.617 0.878 1.000 0.923 CB 1.179 14 residues pruned to eliminate duplicates Z: 12 5.120 1.672 0.240 0.329 0.818 0.273 N 1.098 12 residues pruned to eliminate duplicates Z: 8 6.311 1.589 0.218 0.487 0.857 0.857 C 1.457 Z: 8 4.790 1.987 0.116 0.232 0.714 0.143 O 1.562 8 residues pruned to eliminate duplicates Z: 10 7.706 1.963 0.256 0.391 1.000 0.667 CB 1.169 10 residues pruned to eliminate duplicates Z: 6 3.143 1.752 0.081 0.659 0.800 0.600 CB 0.801 6 0.669 1.637 -0.297 0.299 1.000 0.600 CB 0.325 ? Z: 7 9.569 1.908 0.300 0.654 1.000 0.500 O 1.364 6 residues pruned to eliminate duplicates Z: 7 3.290 1.817 0.338 0.245 0.667 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 10 9.438 1.705 0.828 0.792 0.889 0.667 CB 0.879 10 residues pruned to eliminate duplicates Z: 7 6.340 2.050 -0.033 0.499 0.833 0.500 N 1.568 7 residues pruned to eliminate duplicates 6 1.766 1.751 0.546 0.420 0.600 0.400 CB 0.529 ? Z: 11 10.951 1.975 0.285 0.807 0.900 0.700 CB 1.160 11 residues pruned to eliminate duplicates Z: 6 9.609 2.045 0.326 0.545 1.000 0.800 CB 1.518 7 residues pruned to eliminate duplicates Z: 6 3.495 1.752 -0.002 0.459 0.800 0.800 CB 1.165 Z: 7 2.744 1.309 0.419 0.354 0.833 0.333 O 0.848 Z: 6 3.114 1.573 0.206 0.207 0.800 0.600 N 1.298 Z: 8 5.299 1.855 0.143 0.355 0.857 0.429 CB 1.289 Z: 6 2.831 1.474 0.451 0.443 0.600 0.400 CA 1.046 Z: 7 3.027 1.689 0.229 0.235 0.667 0.500 CB 1.215 6 residues pruned to eliminate duplicates Z: 9 7.215 1.922 -0.322 0.769 1.000 0.875 N 1.542 6 residues pruned to eliminate duplicates Z: 6 2.633 1.982 0.460 0.304 0.400 0.200 CB 1.265 5 residues pruned to eliminate duplicates Z: 11 12.988 1.978 0.106 0.857 1.000 0.800 CB 1.383 11 residues pruned to eliminate duplicates Z: 6 2.553 1.955 -0.084 0.578 0.600 0.600 CB 0.986 Z: 6 7.482 1.782 0.021 0.700 1.000 0.800 CA 1.533 Z: 13 12.250 1.630 0.570 0.804 1.000 0.583 CB 1.059 11 residues pruned to eliminate duplicates Z: 12 4.123 1.576 0.210 0.341 0.727 0.364 CB 1.066 Z: 9 3.429 1.716 0.217 0.366 0.750 0.375 CB 0.893 9 residues pruned to eliminate duplicates Z: 6 3.007 1.799 0.510 0.295 0.600 0.400 CB 1.038 Z: 7 7.686 2.101 0.455 0.797 0.833 0.667 CB 0.949 Z: 13 6.062 1.626 0.420 0.474 0.750 0.417 CB 1.037 Z: 8 7.819 2.071 0.382 0.476 0.714 0.143 N 1.482 8 residues pruned to eliminate duplicates Z: 6 4.016 1.831 -0.174 0.781 1.000 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 8 5.153 1.590 0.510 0.336 0.714 0.571 C 1.359 Z: 6 4.036 1.863 0.345 0.410 0.800 0.600 CB 0.989 Z: 8 12.044 2.092 0.855 0.733 0.714 0.571 CB 1.332 8 residues pruned to eliminate duplicates 6 1.499 1.548 0.030 0.251 0.600 0.400 CB 0.933 ? Z: 11 4.810 1.891 0.152 0.472 0.700 0.600 CB 1.026 11 residues pruned to eliminate duplicates Z: 6 6.136 1.943 -0.081 0.497 1.000 0.400 C 1.540 Using tripeptides from previous cycle as seeds Z: 6 6.959 1.743 0.763 0.211 1.000 0.400 O 1.424 4 residues pruned to eliminate duplicates Z: 6 3.657 1.880 -0.089 0.265 1.000 0.600 CB 1.248 Z: 6 3.950 1.779 0.509 0.472 1.000 0.800 CB 0.677 6 residues pruned to eliminate duplicates Z: 10 12.735 1.997 0.466 0.472 1.000 0.556 CB 1.491 15 residues pruned to eliminate duplicates Z: 6 2.082 1.526 0.040 0.283 0.800 0.400 O 0.936 6 residues pruned to eliminate duplicates Z: 10 11.148 1.987 0.364 0.436 1.000 0.444 N 1.465 10 residues pruned to eliminate duplicates Z: 11 10.866 1.832 0.421 0.488 1.000 0.400 CB 1.335 11 residues pruned to eliminate duplicates Z: 6 3.532 1.930 0.154 0.173 0.800 0.600 CB 1.317 7 residues pruned to eliminate duplicates Z: 7 5.621 1.668 0.332 0.314 0.833 0.333 O 1.523 6 residues pruned to eliminate duplicates Z: 7 9.068 1.752 0.339 0.783 1.000 0.667 CB 1.230 7 residues pruned to eliminate duplicates Z: 7 9.398 1.664 0.624 0.866 1.000 0.667 CB 1.039 7 residues pruned to eliminate duplicates Z: 7 8.929 1.653 0.775 0.830 1.000 0.833 CB 0.934 7 residues pruned to eliminate duplicates Z: 7 9.267 1.742 0.342 0.862 1.000 0.833 CB 1.189 7 residues pruned to eliminate duplicates Z: 8 10.713 2.168 0.841 0.856 0.714 0.571 CB 1.047 15 residues pruned to eliminate duplicates Z: 8 12.037 2.174 0.472 0.723 0.857 0.429 CB 1.356 8 residues pruned to eliminate duplicates Z: 10 7.632 2.069 0.587 0.630 0.667 0.333 CB 1.029 10 residues pruned to eliminate duplicates Z: 15 10.804 1.707 0.549 0.622 0.929 0.286 CB 1.048 15 residues pruned to eliminate duplicates Z: 9 11.601 2.083 0.668 0.661 0.875 0.375 CB 1.163 9 residues pruned to eliminate duplicates Z: 11 10.428 1.992 0.667 0.588 0.800 0.300 CB 1.141 11 residues pruned to eliminate duplicates Z: 8 11.716 2.217 0.226 0.793 0.857 0.857 CB 1.470 8 residues pruned to eliminate duplicates Z: 9 14.988 1.993 0.362 0.780 1.000 0.875 CB 1.526 9 residues pruned to eliminate duplicates Z: 10 12.045 2.021 0.487 0.626 0.889 0.556 N 1.334 9 residues pruned to eliminate duplicates Z: 8 8.667 2.111 0.455 0.810 0.714 0.714 CB 1.140 8 residues pruned to eliminate duplicates Z: 6 6.262 1.688 0.451 0.473 1.000 0.600 N 1.175 6 residues pruned to eliminate duplicates Z: 10 8.946 1.948 0.484 0.648 0.889 0.667 CB 1.010 10 residues pruned to eliminate duplicates Z: 9 12.527 2.109 0.162 0.827 1.000 0.750 CB 1.362 10 residues pruned to eliminate duplicates Z: 9 9.737 2.017 0.159 0.556 1.000 0.375 CB 1.394 9 residues pruned to eliminate duplicates Z: 8 9.583 1.745 0.492 0.563 0.857 0.571 O 1.526 8 residues pruned to eliminate duplicates Z: 8 13.654 2.236 0.277 0.494 1.000 0.571 CB 1.818 8 residues pruned to eliminate duplicates Z: 7 7.698 1.787 0.183 0.631 1.000 0.667 O 1.315 7 residues pruned to eliminate duplicates Z: 12 10.043 1.830 0.227 0.486 0.818 0.364 O 1.673 12 residues pruned to eliminate duplicates Z: 13 11.910 1.751 0.300 0.518 1.000 0.500 O 1.484 9 residues pruned to eliminate duplicates Z: 7 11.203 1.841 0.539 0.789 1.000 0.667 CB 1.252 7 residues pruned to eliminate duplicates Z: 12 12.455 1.808 0.308 0.604 0.909 0.636 CB 1.582 12 residues pruned to eliminate duplicates Z: 9 7.991 2.243 0.372 0.569 0.750 0.250 CB 1.146 Z: 12 9.983 2.147 0.316 0.495 0.818 0.364 N 1.309 11 residues pruned to eliminate duplicates Z: 9 7.686 2.204 0.373 0.478 0.625 0.500 CB 1.469 9 residues pruned to eliminate duplicates Z: 12 13.449 2.055 0.473 0.622 0.909 0.545 CB 1.313 17 residues pruned to eliminate duplicates Z: 14 12.429 1.802 0.722 0.803 0.846 0.385 CB 1.008 14 residues pruned to eliminate duplicates Z: 14 10.131 1.805 0.689 0.726 0.769 0.538 CB 0.978 14 residues pruned to eliminate duplicates Z: 8 8.232 1.722 0.411 0.560 1.000 0.429 CB 1.208 6 residues pruned to eliminate duplicates Z: 14 17.270 1.906 0.484 0.840 0.923 0.769 CB 1.369 16 residues pruned to eliminate duplicates Z: 14 14.576 1.800 0.276 0.838 1.000 0.692 CB 1.316 14 residues pruned to eliminate duplicates Z: 9 7.592 1.693 0.463 0.610 0.875 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 8 4.049 1.669 0.623 0.296 0.714 0.429 N 0.993 8 residues pruned to eliminate duplicates Z: 9 4.211 2.005 0.226 0.336 0.875 0.250 CB 0.828 9 residues pruned to eliminate duplicates Z: 7 7.413 1.943 0.192 0.559 0.833 0.500 N 1.481 7 residues pruned to eliminate duplicates Z: 9 8.133 1.978 0.198 0.643 0.750 0.625 CB 1.415 10 residues pruned to eliminate duplicates Z: 13 14.916 2.169 0.445 0.729 0.833 0.333 CB 1.342 17 residues pruned to eliminate duplicates Z: 11 17.489 2.162 0.620 0.711 0.800 0.400 CB 1.631 11 residues pruned to eliminate duplicates Z: 13 15.107 2.111 0.340 0.666 0.917 0.583 CB 1.443 13 residues pruned to eliminate duplicates Z: 11 11.805 2.169 0.359 0.619 0.700 0.300 N 1.617 11 residues pruned to eliminate duplicates Z: 8 9.064 1.938 0.510 0.750 0.714 0.571 N 1.311 8 residues pruned to eliminate duplicates Z: 9 8.704 2.168 0.468 0.376 0.750 0.250 CB 1.472 9 residues pruned to eliminate duplicates Z: 11 12.598 1.887 0.450 0.632 0.900 0.600 N 1.430 11 residues pruned to eliminate duplicates Z: 10 9.332 1.922 0.744 0.601 0.778 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 13 11.891 2.010 0.708 0.465 0.750 0.333 CB 1.382 13 residues pruned to eliminate duplicates Z: 7 3.026 1.850 0.428 0.228 0.667 0.500 N 0.963 7 residues pruned to eliminate duplicates Z: 9 12.080 2.021 0.514 0.607 0.875 0.375 N 1.442 9 residues pruned to eliminate duplicates Z: 11 20.050 2.235 0.683 0.721 0.900 0.500 CB 1.534 11 residues pruned to eliminate duplicates Z: 14 20.265 2.036 0.788 0.698 0.846 0.385 CB 1.524 14 residues pruned to eliminate duplicates Z: 10 22.003 2.084 0.639 0.801 1.000 0.667 CB 1.650 10 residues pruned to eliminate duplicates Z: 10 14.285 2.208 0.489 0.556 0.889 0.667 CB 1.543 10 residues pruned to eliminate duplicates Z: 14 13.589 2.287 0.287 0.510 0.769 0.462 CB 1.648 14 residues pruned to eliminate duplicates Z: 10 18.216 2.250 0.474 0.612 1.000 0.667 CB 1.647 10 residues pruned to eliminate duplicates Z: 16 7.194 1.798 0.492 0.347 0.667 0.400 CB 1.225 16 residues pruned to eliminate duplicates Z: 12 9.319 1.923 0.615 0.491 0.727 0.455 CB 1.255 12 residues pruned to eliminate duplicates Z: 10 11.366 1.976 0.667 0.666 0.889 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 8 3.522 1.796 0.020 0.397 0.714 0.429 O 1.134 8 residues pruned to eliminate duplicates Z: 10 6.731 1.981 0.004 0.443 0.889 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 7 6.738 1.855 0.037 0.646 1.000 0.333 CB 1.248 7 residues pruned to eliminate duplicates Z: 7 5.425 2.114 -0.039 0.441 0.833 0.500 CB 1.391 7 residues pruned to eliminate duplicates Z: 6 5.880 2.163 -0.019 0.397 0.800 0.400 CB 1.726 6 residues pruned to eliminate duplicates Z: 11 8.865 1.790 0.360 0.534 0.900 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 10 15.975 2.048 0.712 0.700 0.889 0.778 CB 1.424 9 residues pruned to eliminate duplicates Z: 14 20.211 2.080 0.315 0.873 1.000 0.846 CB 1.493 14 residues pruned to eliminate duplicates Z: 7 3.671 2.178 -0.346 0.452 0.833 0.667 N 1.326 6 residues pruned to eliminate duplicates Z: 13 12.778 2.055 0.053 0.810 0.917 0.833 CB 1.420 13 residues pruned to eliminate duplicates Z: 21 13.068 2.109 0.395 0.450 0.800 0.250 CB 1.307 15 residues pruned to eliminate duplicates Z: 11 14.431 1.946 0.635 0.764 0.900 0.400 CB 1.261 11 residues pruned to eliminate duplicates 7 1.729 1.666 0.678 0.277 0.500 0.333 CB 0.650 ? Z: 20 12.769 2.039 0.478 0.420 0.684 0.526 CB 1.545 26 residues pruned to eliminate duplicates Z: 14 17.134 1.933 0.536 0.821 0.923 0.692 CB 1.312 14 residues pruned to eliminate duplicates Z: 14 19.461 2.146 0.580 0.745 0.846 0.538 CB 1.512 14 residues pruned to eliminate duplicates Z: 14 24.412 2.179 0.513 0.877 1.000 0.769 CB 1.491 14 residues pruned to eliminate duplicates Z: 11 12.807 1.775 0.760 0.762 0.800 0.800 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 9.500 2.045 0.702 0.775 0.667 0.333 CB 1.311 7 residues pruned to eliminate duplicates Z: 6 7.300 1.924 0.436 0.745 0.800 0.800 CB 1.186 12 residues pruned to eliminate duplicates Z: 10 9.464 1.941 0.364 0.511 0.778 0.556 N 1.515 10 residues pruned to eliminate duplicates Z: 9 6.867 2.181 -0.088 0.490 0.875 0.625 CB 1.410 15 residues pruned to eliminate duplicates Z: 6 4.682 1.992 0.075 0.715 0.600 0.400 CB 1.342 6 residues pruned to eliminate duplicates Z: 11 7.183 2.036 0.265 0.405 0.900 0.400 CB 1.083 9 residues pruned to eliminate duplicates Z: 6 4.835 1.877 0.382 0.691 0.800 0.800 N 0.875 6 residues pruned to eliminate duplicates Z: 12 7.401 1.986 0.200 0.404 1.000 0.273 CB 1.035 12 residues pruned to eliminate duplicates Z: 13 8.358 1.886 0.364 0.432 0.917 0.583 CB 1.097 12 residues pruned to eliminate duplicates Z: 8 6.798 1.849 0.383 0.394 1.000 0.571 CB 1.124 9 residues pruned to eliminate duplicates Z: 6 9.051 1.956 0.276 0.572 1.000 0.400 CB 1.513 5 residues pruned to eliminate duplicates Z: 6 8.766 1.791 0.236 0.696 1.000 0.200 O 1.480 6 residues pruned to eliminate duplicates Z: 7 4.971 1.790 -0.128 0.559 1.000 0.500 CB 1.228 7 residues pruned to eliminate duplicates Z: 6 7.479 1.889 0.107 0.631 1.000 0.800 CB 1.415 6 residues pruned to eliminate duplicates Z: 13 9.660 1.796 0.499 0.478 0.750 0.167 N 1.412 13 residues pruned to eliminate duplicates Z: 12 8.687 1.926 0.603 0.578 0.727 0.364 CB 1.083 12 residues pruned to eliminate duplicates Z: 11 8.081 1.892 0.220 0.555 0.800 0.200 CB 1.312 11 residues pruned to eliminate duplicates Z: 13 8.861 1.739 0.422 0.341 0.833 0.500 N 1.475 13 residues pruned to eliminate duplicates Z: 12 11.538 1.924 0.451 0.536 0.818 0.273 N 1.470 12 residues pruned to eliminate duplicates Z: 15 14.037 1.752 0.725 0.538 0.929 0.357 CB 1.288 15 residues pruned to eliminate duplicates Z: 15 13.330 1.802 0.515 0.550 0.857 0.500 CB 1.449 15 residues pruned to eliminate duplicates Z: 12 19.303 2.111 0.590 0.844 0.818 0.364 CB 1.577 17 residues pruned to eliminate duplicates Z: 12 11.395 1.984 0.634 0.877 0.727 0.455 CB 1.058 12 residues pruned to eliminate duplicates Z: 15 13.959 1.889 0.491 0.591 0.929 0.429 CB 1.307 12 residues pruned to eliminate duplicates Z: 9 5.608 1.840 0.793 0.829 0.750 0.625 CB 0.603 9 residues pruned to eliminate duplicates Z: 7 9.844 1.921 0.451 0.604 1.000 0.500 CB 1.306 6 residues pruned to eliminate duplicates Z: 8 13.075 1.783 0.697 0.813 1.000 0.857 CA 1.244 7 residues pruned to eliminate duplicates Z: 16 14.625 1.881 0.694 0.842 0.800 0.733 CB 1.104 16 residues pruned to eliminate duplicates Z: 10 10.732 1.834 0.801 0.818 0.778 0.667 CB 1.056 10 residues pruned to eliminate duplicates Z: 6 3.171 1.449 0.093 0.574 1.000 0.800 CB 0.834 6 residues pruned to eliminate duplicates Z: 12 4.497 1.851 0.024 0.340 0.727 0.364 N 1.171 12 residues pruned to eliminate duplicates Z: 10 5.587 2.002 -0.125 0.554 0.889 0.333 CB 1.135 10 residues pruned to eliminate duplicates Z: 21 6.742 1.941 0.001 0.262 0.800 0.450 CB 1.272 18 residues pruned to eliminate duplicates Z: 6 2.001 1.536 0.296 0.187 0.600 0.400 CB 1.090 Z: 18 5.942 1.993 0.055 0.291 0.706 0.471 CB 1.227 24 residues pruned to eliminate duplicates Z: 18 5.975 1.995 0.021 0.286 0.765 0.471 CB 1.184 18 residues pruned to eliminate duplicates Z: 17 9.634 1.983 0.408 0.383 0.688 0.500 CB 1.422 19 residues pruned to eliminate duplicates Z: 6 7.782 1.643 0.251 0.730 1.000 0.600 CA 1.376 4 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 8 D: 11 E: 7 F: 7 G: 11 H: 12 I: 14 J: 15 K: 18 L: 28 M: 13 N: 18 O: 13 CC for partial structure against native data = 14.60 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.723, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.844, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.881, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.863, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.851, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.839, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.831, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.823, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.816, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.810, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2115 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 406 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 11.393 1.884 0.240 0.751 0.857 0.643 CB 1.216 B: 11 14.332 1.910 0.330 0.830 1.000 0.600 CB 1.341 15 residues pruned to eliminate duplicates C: 8 5.376 1.816 0.487 0.215 0.714 0.429 CA 1.473 D: 6 6.768 2.063 0.538 0.518 0.800 0.600 CB 1.172 6 residues pruned to eliminate duplicates E: 12 11.026 2.111 0.204 0.379 0.909 0.545 CB 1.636 F: 7 4.284 1.836 -0.009 0.401 0.833 0.167 CB 1.279 G: 7 5.808 1.841 0.331 0.436 0.833 0.833 CB 1.241 H: 17 23.263 2.139 0.522 0.818 0.875 0.750 CB 1.549 I: 14 15.503 1.788 0.628 0.820 0.846 0.462 CB 1.322 10 residues pruned to eliminate duplicates J: 6 7.354 1.995 0.036 0.647 0.800 0.400 O 1.733 K: 12 12.091 2.065 0.247 0.393 1.000 0.455 CB 1.585 12 residues pruned to eliminate duplicates L: 6 6.155 2.252 0.041 0.293 0.800 0.400 CA 1.850 M: 8 9.000 1.891 0.937 0.407 0.714 0.571 CA 1.435 N: 6 11.004 1.862 0.827 0.831 1.000 0.600 CB 1.087 O: 14 5.565 1.850 0.036 0.404 0.769 0.462 CB 1.159 P: 15 16.827 1.978 0.829 0.789 1.000 0.643 CB 0.964 15 residues pruned to eliminate duplicates Q: 12 11.678 2.024 0.342 0.506 0.909 0.545 CB 1.418 12 residues pruned to eliminate duplicates R: 7 8.626 2.067 0.269 0.305 1.000 0.500 N 1.669 S: 9 23.453 2.208 0.970 0.823 1.000 0.875 CB 1.441 9 residues pruned to eliminate duplicates T: 6 4.362 2.082 -0.316 0.403 1.000 0.400 CA 1.517 6 residues pruned to eliminate duplicates U: 12 10.658 2.097 0.038 0.427 1.000 0.545 CB 1.593 12 residues pruned to eliminate duplicates V: 6 5.343 1.909 0.104 0.785 1.000 0.600 CB 0.883 W: 12 19.047 2.164 0.606 0.666 0.909 0.545 CB 1.560 X: 10 8.647 1.629 0.523 0.725 0.778 0.556 CB 1.220 Y: 9 11.730 1.961 0.381 0.794 0.875 0.750 CB 1.351 6 residues pruned to eliminate duplicates Z: 9 6.297 2.006 0.050 0.805 0.875 0.625 CB 0.926 9 residues pruned to eliminate duplicates Z: 17 24.168 2.078 0.521 0.824 0.938 0.625 CB 1.540 17 residues pruned to eliminate duplicates Z: 7 7.360 1.841 0.425 0.505 0.833 0.500 CA 1.367 8 residues pruned to eliminate duplicates Z: 6 5.336 2.122 0.083 0.774 0.800 0.600 CB 1.019 Z: 9 8.980 1.889 0.433 0.748 0.750 0.500 CB 1.253 Z: 16 3.774 1.788 -0.091 0.269 0.800 0.467 CB 0.974 Z: 12 8.164 2.038 0.141 0.370 0.818 0.545 CB 1.487 12 residues pruned to eliminate duplicates Z: 8 11.327 1.951 0.557 0.824 0.857 0.714 CB 1.241 6 residues pruned to eliminate duplicates Z: 10 5.871 1.634 0.492 0.366 0.778 0.556 CB 1.192 7 residues pruned to eliminate duplicates Z: 14 9.948 1.780 0.401 0.435 1.000 0.615 CB 1.184 14 residues pruned to eliminate duplicates Z: 12 14.359 1.950 0.640 0.889 1.000 0.818 CB 0.974 11 residues pruned to eliminate duplicates Z: 18 10.593 1.891 0.647 0.427 0.706 0.412 CB 1.260 18 residues pruned to eliminate duplicates Z: 11 13.668 2.129 0.241 0.728 0.900 0.800 CB 1.480 11 residues pruned to eliminate duplicates Z: 11 13.816 2.197 0.199 0.677 0.900 0.600 CA 1.565 11 residues pruned to eliminate duplicates Z: 15 24.452 2.052 0.660 0.856 1.000 0.857 CB 1.415 15 residues pruned to eliminate duplicates Z: 11 9.041 1.966 0.749 0.729 0.700 0.500 CB 0.966 11 residues pruned to eliminate duplicates Z: 7 8.901 2.185 -0.181 0.689 1.000 0.833 CB 1.708 7 residues pruned to eliminate duplicates Z: 6 2.553 1.682 0.786 0.624 0.400 0.400 CB 0.845 6 residues pruned to eliminate duplicates Z: 9 10.408 1.908 0.454 0.709 1.000 0.750 CB 1.097 7 residues pruned to eliminate duplicates 7 1.928 1.766 0.135 0.170 0.500 0.333 CB 1.173 ? Z: 8 4.977 1.769 -0.095 0.483 1.000 0.714 N 1.196 8 residues pruned to eliminate duplicates Z: 12 15.285 1.818 0.336 0.860 1.000 0.545 CB 1.395 10 residues pruned to eliminate duplicates Z: 14 20.298 1.984 1.034 0.887 0.923 0.769 CB 1.090 15 residues pruned to eliminate duplicates Z: 8 10.125 1.826 0.560 0.673 0.714 0.429 CB 1.604 8 residues pruned to eliminate duplicates Z: 6 4.797 1.973 -0.346 0.633 1.000 0.600 CB 1.467 Z: 7 5.727 2.132 -0.247 0.556 1.000 0.833 CB 1.379 7 residues pruned to eliminate duplicates Z: 11 14.638 1.898 0.764 0.842 1.000 0.800 CB 1.030 8 residues pruned to eliminate duplicates Z: 8 12.706 2.023 0.250 0.867 1.000 1.000 CA 1.389 8 residues pruned to eliminate duplicates Z: 6 2.929 1.743 0.280 0.690 0.600 0.600 CB 0.822 Z: 6 5.658 1.842 0.518 0.725 0.800 0.800 CB 0.924 Z: 14 19.731 2.090 0.275 0.890 1.000 0.923 CB 1.477 14 residues pruned to eliminate duplicates Z: 6 4.981 1.584 0.636 0.423 0.800 0.400 N 1.164 Z: 7 3.712 1.807 -0.125 0.623 0.833 0.667 CB 1.024 Z: 7 4.915 1.743 0.327 0.519 0.833 0.500 CB 1.021 Z: 15 18.167 2.201 0.522 0.786 0.786 0.571 CB 1.434 15 residues pruned to eliminate duplicates Z: 20 9.799 1.934 0.299 0.339 0.789 0.316 CA 1.351 Z: 11 15.861 1.941 0.589 0.842 0.900 0.700 CB 1.346 12 residues pruned to eliminate duplicates Z: 6 5.853 1.649 0.801 0.671 0.800 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 6 7.534 1.866 0.261 0.788 1.000 1.000 CB 1.113 16 residues pruned to eliminate duplicates Z: 10 3.485 1.716 0.330 0.629 0.778 0.444 CB 0.579 5 residues pruned to eliminate duplicates Z: 15 5.732 1.798 -0.015 0.438 0.857 0.500 CB 1.075 14 residues pruned to eliminate duplicates Z: 6 6.954 2.215 0.040 0.478 0.800 0.400 CB 1.724 6 residues pruned to eliminate duplicates Z: 14 19.022 2.141 0.520 0.826 0.923 0.615 CB 1.324 14 residues pruned to eliminate duplicates Z: 7 12.492 2.104 0.209 0.768 1.000 0.833 CB 1.581 6 residues pruned to eliminate duplicates Z: 9 9.279 1.942 0.229 0.846 0.750 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 18 6.454 1.783 0.111 0.367 0.706 0.412 N 1.292 8 residues pruned to eliminate duplicates Z: 6 2.991 1.901 0.438 0.342 0.600 0.400 C 0.969 Z: 13 5.515 2.008 -0.116 0.452 0.833 0.417 CB 1.130 13 residues pruned to eliminate duplicates Z: 13 6.306 1.927 -0.045 0.373 0.833 0.583 CB 1.360 13 residues pruned to eliminate duplicates Z: 6 4.379 1.825 0.006 0.838 1.000 1.000 N 0.797 Z: 7 2.880 1.954 -0.124 0.249 0.833 0.500 CB 1.099 7 residues pruned to eliminate duplicates Z: 8 13.192 2.073 0.965 0.632 0.857 0.429 N 1.262 8 residues pruned to eliminate duplicates Z: 14 18.294 2.007 0.564 0.903 0.923 0.769 CB 1.248 14 residues pruned to eliminate duplicates Z: 8 8.221 1.786 0.292 0.591 0.857 0.571 C 1.440 Z: 12 8.305 1.844 0.170 0.571 0.909 0.545 CB 1.192 14 residues pruned to eliminate duplicates Z: 8 9.147 2.018 0.157 0.837 0.857 0.714 CB 1.292 8 residues pruned to eliminate duplicates Z: 9 5.346 1.826 0.076 0.393 0.750 0.625 CB 1.437 Z: 6 2.303 1.395 0.116 0.452 0.800 0.600 CB 0.868 Z: 6 4.466 1.559 0.301 0.389 1.000 0.400 N 1.108 5 residues pruned to eliminate duplicates Z: 16 16.388 2.199 0.289 0.799 0.867 0.533 CB 1.326 16 residues pruned to eliminate duplicates Z: 8 9.177 2.239 0.590 0.777 0.714 0.429 CB 1.068 8 residues pruned to eliminate duplicates 6 0.945 1.679 0.111 0.300 0.400 0.400 CB 0.708 ? Z: 8 14.179 2.003 0.618 0.824 1.000 0.857 CA 1.250 8 residues pruned to eliminate duplicates Z: 7 3.366 1.971 0.112 0.504 0.500 0.500 CB 1.249 7 residues pruned to eliminate duplicates Z: 8 2.693 1.588 0.118 0.216 0.714 0.286 O 1.121 Z: 11 5.618 1.713 0.388 0.361 1.000 0.600 CB 0.867 7 residues pruned to eliminate duplicates Z: 6 3.030 1.937 0.295 0.329 0.600 0.400 N 1.086 6 residues pruned to eliminate duplicates Z: 6 3.410 1.483 0.213 0.687 1.000 0.600 CB 0.714 Z: 7 6.655 1.905 0.855 0.312 0.667 0.167 CA 1.420 7 residues pruned to eliminate duplicates Z: 7 3.318 1.378 0.401 0.390 0.833 0.333 CB 0.947 Z: 8 9.249 1.709 0.572 0.456 1.000 0.429 N 1.362 Z: 6 10.434 2.193 0.262 0.682 0.800 0.800 CB 1.782 6 residues pruned to eliminate duplicates Z: 10 8.364 1.866 0.452 0.753 0.778 0.556 CB 1.056 6 residues pruned to eliminate duplicates Z: 7 11.710 2.038 0.313 0.733 1.000 0.667 CA 1.449 6 residues pruned to eliminate duplicates Z: 9 3.404 1.702 0.232 0.389 0.625 0.625 CB 1.033 9 residues pruned to eliminate duplicates Z: 14 8.039 1.834 0.253 0.531 0.769 0.462 N 1.223 14 residues pruned to eliminate duplicates Z: 10 4.685 1.811 0.408 0.435 0.889 0.333 CB 0.737 Z: 8 5.816 1.898 0.180 0.680 0.714 0.571 CB 1.165 8 residues pruned to eliminate duplicates Z: 7 6.107 2.069 0.106 0.542 0.833 0.500 CB 1.254 14 residues pruned to eliminate duplicates 6 1.669 1.642 0.163 0.379 0.400 0.400 CB 1.112 ? Z: 6 6.234 2.274 -0.032 0.469 0.800 0.600 N 1.633 6 residues pruned to eliminate duplicates Z: 6 7.311 1.692 0.331 0.725 1.000 0.800 N 1.186 Z: 6 8.124 1.847 0.454 0.842 1.000 1.000 N 1.008 Z: 6 2.570 1.678 0.467 0.677 0.600 0.400 CB 0.661 4 residues pruned to eliminate duplicates Z: 8 2.895 1.871 -0.061 0.319 0.571 0.286 CB 1.330 Z: 6 2.692 1.822 -0.099 0.611 0.800 0.600 CB 0.826 6 residues pruned to eliminate duplicates Z: 8 6.775 2.103 -0.073 0.500 0.857 0.429 CB 1.532 8 residues pruned to eliminate duplicates Z: 6 3.009 1.696 0.405 0.315 0.600 0.400 CB 1.154 6 residues pruned to eliminate duplicates Z: 9 6.418 1.735 0.211 0.315 0.875 0.625 CB 1.514 9 residues pruned to eliminate duplicates Z: 6 5.973 2.009 0.724 0.582 1.000 0.400 CB 0.713 6 residues pruned to eliminate duplicates Z: 9 4.637 1.896 0.369 0.336 0.625 0.375 CB 1.210 Z: 11 6.521 1.860 0.520 0.693 0.700 0.400 CB 0.873 11 residues pruned to eliminate duplicates 7 1.941 1.493 0.725 0.241 0.667 0.333 CB 0.623 ? Z: 9 3.094 1.923 0.077 0.317 0.625 0.375 CB 1.035 9 residues pruned to eliminate duplicates Z: 9 7.496 1.861 0.195 0.559 0.750 0.250 N 1.500 Z: 8 5.724 1.673 0.266 0.410 0.857 0.429 CB 1.309 Z: 6 2.774 1.480 0.656 0.297 0.600 0.400 CA 1.059 Using tripeptides from previous cycle as seeds Z: 10 12.855 1.641 0.902 0.699 1.000 0.333 CB 1.144 9 residues pruned to eliminate duplicates Z: 12 11.286 1.757 0.795 0.739 0.818 0.364 CB 1.064 12 residues pruned to eliminate duplicates Z: 9 11.097 1.902 0.905 0.643 0.625 0.375 N 1.516 9 residues pruned to eliminate duplicates Z: 9 9.622 1.979 0.955 0.573 0.625 0.250 CB 1.311 9 residues pruned to eliminate duplicates Z: 11 10.854 1.975 0.465 0.684 0.800 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 12 6.891 1.801 0.163 0.603 0.727 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 11 10.187 1.988 0.425 0.649 0.800 0.500 CB 1.237 11 residues pruned to eliminate duplicates Z: 13 12.547 1.805 0.521 0.654 0.833 0.500 CB 1.373 21 residues pruned to eliminate duplicates Z: 10 10.690 1.955 0.520 0.712 0.778 0.444 CB 1.272 10 residues pruned to eliminate duplicates Z: 8 5.238 1.737 -0.036 0.501 1.000 0.857 N 1.181 19 residues pruned to eliminate duplicates Z: 7 4.331 1.522 0.280 0.439 1.000 0.500 N 0.966 7 residues pruned to eliminate duplicates Z: 7 6.792 2.029 0.022 0.380 1.000 0.833 CB 1.520 7 residues pruned to eliminate duplicates Z: 6 5.191 1.449 0.921 0.297 1.000 0.400 CB 1.047 5 residues pruned to eliminate duplicates Z: 6 8.803 1.808 0.606 0.335 1.000 0.600 N 1.624 8 residues pruned to eliminate duplicates Z: 8 9.701 1.888 0.701 0.472 0.857 0.286 CB 1.370 8 residues pruned to eliminate duplicates Z: 6 7.176 2.090 -0.058 0.507 1.000 0.600 CB 1.619 6 residues pruned to eliminate duplicates Z: 6 5.436 1.878 -0.073 0.841 1.000 1.000 CB 1.041 6 residues pruned to eliminate duplicates Z: 12 7.756 1.517 0.234 0.669 1.000 0.727 CB 1.069 12 residues pruned to eliminate duplicates Z: 7 9.987 1.772 0.779 0.838 1.000 0.667 N 0.967 7 residues pruned to eliminate duplicates Z: 6 4.994 1.442 0.802 0.664 1.000 0.800 CB 0.738 6 residues pruned to eliminate duplicates Z: 7 8.450 2.112 0.000 0.674 1.000 0.667 CB 1.391 7 residues pruned to eliminate duplicates Z: 8 8.830 2.076 0.377 0.733 0.857 0.429 CB 1.105 8 residues pruned to eliminate duplicates Z: 8 13.879 2.145 0.405 0.806 1.000 0.857 CB 1.333 8 residues pruned to eliminate duplicates Z: 8 7.670 1.901 0.292 0.836 0.857 0.857 CB 1.030 8 residues pruned to eliminate duplicates Z: 8 8.204 1.973 0.634 0.700 0.857 0.714 CB 0.935 8 residues pruned to eliminate duplicates Z: 8 11.260 2.000 0.763 0.750 0.857 0.714 CB 1.127 8 residues pruned to eliminate duplicates Z: 8 9.132 1.936 0.421 0.830 1.000 0.857 CB 0.943 8 residues pruned to eliminate duplicates Z: 8 8.730 1.872 0.786 0.891 0.857 0.714 CB 0.828 8 residues pruned to eliminate duplicates Z: 9 5.912 1.457 0.789 0.651 0.750 0.500 O 0.929 Z: 12 9.025 1.641 0.359 0.596 0.909 0.636 O 1.224 7 residues pruned to eliminate duplicates Z: 9 7.439 1.568 0.243 0.741 1.000 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 9 6.451 2.081 0.166 0.384 0.875 0.375 CB 1.216 9 residues pruned to eliminate duplicates Z: 13 11.241 1.788 0.380 0.532 0.917 0.500 CB 1.390 12 residues pruned to eliminate duplicates Z: 11 8.100 1.609 0.406 0.757 0.800 0.500 O 1.127 11 residues pruned to eliminate duplicates Z: 9 7.000 1.722 0.329 0.329 1.000 0.250 CB 1.305 9 residues pruned to eliminate duplicates Z: 9 3.216 1.638 0.417 0.391 0.625 0.500 N 0.880 9 residues pruned to eliminate duplicates Z: 8 9.649 2.092 0.514 0.619 0.857 0.143 N 1.201 5 residues pruned to eliminate duplicates Z: 8 12.147 1.850 0.470 0.752 0.857 0.857 N 1.574 10 residues pruned to eliminate duplicates Z: 12 13.679 1.804 0.285 0.829 1.000 0.636 CB 1.338 12 residues pruned to eliminate duplicates Z: 11 15.996 1.900 0.311 0.843 1.000 0.800 CB 1.512 11 residues pruned to eliminate duplicates Z: 12 16.845 1.834 0.399 0.858 1.000 0.727 CB 1.458 12 residues pruned to eliminate duplicates Z: 13 17.021 1.830 0.693 0.826 0.917 0.750 CB 1.304 13 residues pruned to eliminate duplicates Z: 13 13.319 1.787 0.492 0.845 0.833 0.750 CB 1.287 13 residues pruned to eliminate duplicates Z: 12 14.126 1.891 0.551 0.792 0.818 0.545 N 1.373 12 residues pruned to eliminate duplicates Z: 15 13.465 1.866 0.457 0.727 0.786 0.429 CB 1.373 15 residues pruned to eliminate duplicates Z: 12 16.991 1.852 0.625 0.742 0.909 0.636 CB 1.508 12 residues pruned to eliminate duplicates Z: 13 11.204 2.012 0.229 0.691 0.750 0.417 N 1.464 13 residues pruned to eliminate duplicates Z: 15 10.381 1.946 0.135 0.652 0.857 0.214 N 1.272 15 residues pruned to eliminate duplicates Z: 13 14.529 2.119 0.521 0.643 0.833 0.583 CA 1.365 13 residues pruned to eliminate duplicates Z: 13 17.296 2.180 0.549 0.722 0.917 0.583 CB 1.320 13 residues pruned to eliminate duplicates Z: 11 20.167 2.170 0.521 0.803 1.000 0.700 CB 1.484 12 residues pruned to eliminate duplicates Z: 11 17.782 2.267 0.692 0.734 0.800 0.500 CB 1.485 11 residues pruned to eliminate duplicates Z: 11 18.890 2.219 0.543 0.604 0.900 0.500 CA 1.756 11 residues pruned to eliminate duplicates Z: 11 14.887 2.247 0.511 0.629 0.900 0.300 CB 1.364 11 residues pruned to eliminate duplicates Z: 10 7.853 2.012 0.562 0.485 0.556 0.333 CB 1.522 8 residues pruned to eliminate duplicates Z: 7 7.665 2.044 0.486 0.638 0.833 0.500 CA 1.087 7 residues pruned to eliminate duplicates Z: 13 15.937 2.130 0.594 0.659 0.833 0.250 CB 1.402 13 residues pruned to eliminate duplicates Z: 8 7.437 1.817 0.235 0.678 0.857 0.714 CA 1.240 7 residues pruned to eliminate duplicates Z: 9 10.649 1.714 0.575 0.727 0.875 0.750 CA 1.299 8 residues pruned to eliminate duplicates Z: 6 4.647 1.665 0.358 0.688 0.800 0.600 CA 0.968 6 residues pruned to eliminate duplicates Z: 15 16.300 2.200 0.320 0.558 0.929 0.643 CB 1.526 14 residues pruned to eliminate duplicates Z: 8 11.892 2.214 0.698 0.584 0.714 0.286 CB 1.544 8 residues pruned to eliminate duplicates Z: 14 6.387 1.926 0.545 0.413 0.538 0.385 N 1.211 13 residues pruned to eliminate duplicates Z: 8 19.357 2.092 0.553 0.856 1.000 0.571 CB 1.661 10 residues pruned to eliminate duplicates Z: 15 24.649 2.183 0.573 0.841 0.929 0.714 CB 1.541 16 residues pruned to eliminate duplicates Z: 7 15.084 2.353 0.798 0.741 0.833 0.667 CB 1.408 7 residues pruned to eliminate duplicates Z: 12 14.156 2.183 0.560 0.637 0.818 0.727 CB 1.348 12 residues pruned to eliminate duplicates Z: 9 7.759 2.089 0.219 0.665 0.750 0.625 N 1.233 9 residues pruned to eliminate duplicates Z: 11 10.050 1.996 0.540 0.660 0.900 0.500 N 0.990 11 residues pruned to eliminate duplicates Z: 15 16.423 2.057 0.423 0.723 0.857 0.500 CB 1.430 15 residues pruned to eliminate duplicates Z: 14 12.848 2.176 0.685 0.595 0.846 0.462 CB 1.049 14 residues pruned to eliminate duplicates Z: 9 15.833 2.044 0.379 0.818 1.000 0.625 CB 1.507 9 residues pruned to eliminate duplicates Z: 16 21.024 2.072 0.406 0.888 0.867 0.600 CB 1.549 16 residues pruned to eliminate duplicates Z: 15 24.000 2.183 0.614 0.810 0.857 0.429 CB 1.622 15 residues pruned to eliminate duplicates Z: 14 15.452 2.019 0.341 0.746 1.000 0.615 CB 1.270 14 residues pruned to eliminate duplicates Z: 11 6.349 1.895 0.297 0.403 0.800 0.400 CB 1.132 11 residues pruned to eliminate duplicates Z: 11 6.434 1.834 0.201 0.509 0.800 0.500 CB 1.144 10 residues pruned to eliminate duplicates Z: 14 13.952 2.011 0.413 0.697 1.000 0.769 CB 1.138 14 residues pruned to eliminate duplicates Z: 15 12.112 2.125 0.244 0.369 0.857 0.500 CB 1.643 14 residues pruned to eliminate duplicates Z: 14 19.704 2.071 0.380 0.836 0.923 0.692 CB 1.551 28 residues pruned to eliminate duplicates Z: 10 20.278 2.202 0.448 0.847 1.000 0.667 CB 1.574 10 residues pruned to eliminate duplicates Z: 19 15.207 2.097 0.697 0.412 0.778 0.667 CB 1.420 19 residues pruned to eliminate duplicates Z: 18 12.815 2.063 0.473 0.342 0.765 0.471 CB 1.588 18 residues pruned to eliminate duplicates Z: 21 15.494 2.048 0.462 0.454 0.850 0.500 CB 1.427 21 residues pruned to eliminate duplicates Z: 20 19.536 2.050 0.509 0.668 0.842 0.526 CB 1.473 20 residues pruned to eliminate duplicates Z: 14 20.515 1.890 1.214 0.867 0.846 0.308 CB 1.175 14 residues pruned to eliminate duplicates Z: 12 24.522 2.157 0.930 0.879 0.909 0.727 CB 1.416 12 residues pruned to eliminate duplicates Z: 9 8.296 2.079 0.549 0.746 0.625 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 18 21.964 2.129 0.572 0.746 1.000 0.706 CB 1.277 18 residues pruned to eliminate duplicates Z: 7 13.760 2.061 1.236 0.819 0.667 0.333 CB 1.386 7 residues pruned to eliminate duplicates Z: 13 7.914 1.971 -0.060 0.573 0.833 0.417 CB 1.380 13 residues pruned to eliminate duplicates Z: 11 10.644 2.123 0.185 0.545 0.800 0.300 CB 1.600 12 residues pruned to eliminate duplicates Z: 7 9.133 2.052 0.337 0.769 0.833 0.667 CB 1.285 7 residues pruned to eliminate duplicates Z: 10 9.343 2.218 0.035 0.521 0.889 0.333 CB 1.494 10 residues pruned to eliminate duplicates Z: 11 6.757 2.074 0.094 0.460 0.800 0.500 CB 1.227 11 residues pruned to eliminate duplicates Z: 10 11.754 2.210 0.172 0.549 1.000 0.778 CB 1.442 10 residues pruned to eliminate duplicates Z: 9 7.877 2.226 0.181 0.451 0.750 0.500 CB 1.486 9 residues pruned to eliminate duplicates Z: 7 4.736 1.849 0.037 0.321 0.833 0.500 CB 1.474 Z: 6 10.234 1.794 0.411 0.726 1.000 0.400 CA 1.475 6 residues pruned to eliminate duplicates Z: 10 7.995 1.878 0.219 0.677 0.889 0.556 CB 1.113 6 residues pruned to eliminate duplicates Z: 10 6.691 1.641 0.178 0.662 1.000 0.556 CB 0.993 9 residues pruned to eliminate duplicates Z: 6 6.243 1.970 -0.010 0.672 0.800 0.800 CB 1.528 6 residues pruned to eliminate duplicates Z: 12 8.133 1.762 0.117 0.513 1.000 0.364 N 1.230 11 residues pruned to eliminate duplicates Z: 12 14.240 1.958 0.423 0.733 0.818 0.455 CB 1.528 16 residues pruned to eliminate duplicates Z: 15 20.976 1.882 0.692 0.856 1.000 0.500 CB 1.298 16 residues pruned to eliminate duplicates Z: 14 10.346 1.851 0.579 0.807 0.769 0.385 CB 0.977 14 residues pruned to eliminate duplicates Z: 16 14.894 1.822 0.780 0.649 0.800 0.267 CB 1.291 15 residues pruned to eliminate duplicates Z: 13 10.481 1.875 0.481 0.776 0.750 0.417 CB 1.139 13 residues pruned to eliminate duplicates Z: 14 16.684 1.985 0.401 0.779 0.923 0.538 CB 1.410 14 residues pruned to eliminate duplicates Z: 10 14.646 1.879 0.834 0.848 1.000 0.778 CB 1.051 10 residues pruned to eliminate duplicates Z: 16 12.317 1.965 0.482 0.495 0.800 0.600 CB 1.372 16 residues pruned to eliminate duplicates Z: 9 13.785 2.058 0.626 0.855 0.875 0.625 N 1.228 9 residues pruned to eliminate duplicates Z: 8 16.928 2.091 0.657 0.820 1.000 0.714 N 1.400 8 residues pruned to eliminate duplicates Z: 8 12.633 2.009 0.599 0.664 0.857 0.714 CB 1.489 8 residues pruned to eliminate duplicates Z: 10 15.408 2.001 0.833 0.800 0.778 0.667 CB 1.385 10 residues pruned to eliminate duplicates Z: 6 4.653 1.470 0.519 0.480 1.000 0.600 CB 0.951 6 residues pruned to eliminate duplicates Z: 8 3.394 1.990 -0.173 0.343 0.714 0.429 N 1.294 8 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 20 B: 13 C: 7 D: 6 E: 11 F: 6 G: 12 H: 9 I: 13 J: 12 K: 15 L: 17 M: 27 N: 7 O: 19 CC for partial structure against native data = 14.43 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.727, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.851, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.892, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.870, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.856, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.844, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.834, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.825, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.818, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.812, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2123 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 416 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.198 2.120 0.227 0.278 0.600 0.400 CB 1.178 B: 6 4.994 1.925 -0.156 0.640 1.000 1.000 CB 1.205 C: 9 7.885 1.934 0.022 0.363 1.000 0.500 CB 1.634 D: 7 7.363 1.993 0.185 0.392 1.000 0.500 CB 1.427 4 residues pruned to eliminate duplicates E: 10 10.372 1.762 0.615 0.694 0.667 0.667 CB 1.527 F: 17 30.035 2.148 0.504 0.846 1.000 0.812 CB 1.728 G: 13 6.920 1.828 0.158 0.388 0.917 0.500 CB 1.159 12 residues pruned to eliminate duplicates H: 6 4.764 2.288 0.241 0.373 0.600 0.600 CB 1.434 I: 15 14.026 1.989 0.216 0.876 0.929 0.571 CB 1.213 15 residues pruned to eliminate duplicates J: 7 5.366 2.118 0.206 0.239 0.667 0.500 CB 1.740 K: 7 5.155 2.105 0.177 0.242 0.667 0.500 CB 1.719 7 residues pruned to eliminate duplicates L: 6 7.689 2.120 0.466 0.820 0.800 0.400 CB 1.048 M: 15 7.995 1.739 0.377 0.334 0.929 0.571 CB 1.152 16 residues pruned to eliminate duplicates N: 8 4.650 1.937 0.414 0.490 0.714 0.714 CB 0.908 8 residues pruned to eliminate duplicates O: 14 28.081 2.175 0.474 0.889 1.000 0.846 CB 1.749 P: 9 7.088 1.826 0.598 0.774 0.875 0.625 CB 0.770 6 residues pruned to eliminate duplicates Q: 11 9.081 1.945 0.095 0.466 0.900 0.600 CB 1.552 13 residues pruned to eliminate duplicates R: 9 19.071 2.154 0.536 0.712 1.000 0.875 CB 1.681 8 residues pruned to eliminate duplicates S: 9 5.613 1.842 0.160 0.364 0.750 0.375 CB 1.434 T: 9 9.503 1.937 0.011 0.588 1.000 0.625 CB 1.578 9 residues pruned to eliminate duplicates U: 8 12.524 1.950 0.792 0.823 0.857 0.571 CB 1.194 7 residues pruned to eliminate duplicates V: 6 4.459 2.099 0.134 0.389 0.800 0.200 CB 1.178 6 residues pruned to eliminate duplicates W: 6 3.091 2.193 -0.005 0.596 0.600 0.600 CB 0.963 X: 14 23.444 2.248 0.610 0.835 0.846 0.692 CB 1.591 14 residues pruned to eliminate duplicates Y: 7 6.545 2.016 0.151 0.395 0.833 0.667 CB 1.543 7 residues pruned to eliminate duplicates Z: 6 6.958 2.123 0.685 0.368 0.600 0.400 CB 1.671 Z: 6 6.686 1.753 0.552 0.795 1.000 0.800 CB 0.849 Z: 15 19.057 1.979 0.571 0.771 0.929 0.500 CB 1.388 15 residues pruned to eliminate duplicates Z: 11 5.703 1.894 0.554 0.439 0.600 0.500 CB 1.087 Z: 11 9.432 1.936 0.628 0.649 0.700 0.500 CB 1.177 11 residues pruned to eliminate duplicates Z: 6 3.425 2.008 0.025 0.416 0.600 0.600 CB 1.355 6 residues pruned to eliminate duplicates Z: 6 3.929 1.741 0.015 0.316 0.800 0.600 CA 1.522 Z: 8 10.253 1.678 0.413 0.720 1.000 0.714 CB 1.340 9 residues pruned to eliminate duplicates Z: 7 5.814 2.127 0.214 0.315 0.667 0.500 CA 1.692 5 residues pruned to eliminate duplicates Z: 10 9.221 1.980 0.279 0.524 0.889 0.667 CB 1.334 10 residues pruned to eliminate duplicates Z: 15 22.199 2.109 0.595 0.869 0.929 0.643 CB 1.387 14 residues pruned to eliminate duplicates Z: 15 16.432 2.042 0.589 0.806 0.929 0.500 CB 1.116 15 residues pruned to eliminate duplicates Z: 6 6.395 1.954 0.022 0.879 1.000 0.800 CB 1.038 6 residues pruned to eliminate duplicates Z: 10 15.156 1.915 0.451 0.827 1.000 0.444 CB 1.369 Z: 7 7.383 1.601 0.264 0.597 1.000 0.333 CB 1.358 Z: 6 5.069 1.758 0.078 0.386 1.000 0.400 N 1.350 Z: 9 8.913 1.695 0.363 0.740 0.875 0.500 CB 1.257 Z: 8 9.140 2.022 0.794 0.812 0.714 0.429 N 1.017 8 residues pruned to eliminate duplicates Z: 9 11.286 1.869 0.420 0.813 1.000 0.875 CA 1.145 5 residues pruned to eliminate duplicates Z: 7 3.765 1.501 0.528 0.327 0.833 0.500 N 0.972 Z: 7 2.960 1.455 0.445 0.363 0.833 0.500 CB 0.799 Z: 6 2.210 1.597 -0.293 0.456 1.000 0.400 CB 0.916 Z: 6 3.512 1.855 -0.099 0.456 0.800 0.800 CB 1.229 Z: 9 17.073 2.125 0.750 0.806 0.750 0.375 CB 1.657 9 residues pruned to eliminate duplicates Z: 13 15.978 1.730 0.524 0.868 1.000 0.583 CB 1.279 Z: 10 15.586 1.887 0.586 0.862 0.889 0.778 CB 1.434 11 residues pruned to eliminate duplicates Z: 7 12.771 2.099 0.793 0.848 0.833 0.667 CB 1.233 Z: 12 9.343 1.579 0.422 0.835 0.818 0.545 N 1.148 8 residues pruned to eliminate duplicates Z: 6 5.182 1.785 0.312 0.476 0.800 0.400 CB 1.267 6 residues pruned to eliminate duplicates Z: 6 6.889 2.089 0.347 0.339 0.800 0.600 N 1.631 6 residues pruned to eliminate duplicates Z: 14 14.030 1.710 0.591 0.853 0.846 0.538 N 1.249 13 residues pruned to eliminate duplicates Z: 8 4.313 1.888 0.146 0.339 0.857 0.571 CB 1.048 Z: 11 5.342 1.582 0.305 0.491 0.800 0.500 CB 1.032 Z: 14 20.247 2.235 0.394 0.799 0.923 0.615 CB 1.504 14 residues pruned to eliminate duplicates Z: 8 3.771 1.392 0.405 0.368 0.714 0.571 CB 1.176 Z: 7 5.829 2.213 -0.105 0.370 0.833 0.333 CB 1.658 5 residues pruned to eliminate duplicates Z: 7 5.871 1.550 0.134 0.844 1.000 0.833 N 1.015 Z: 15 14.328 1.832 0.593 0.802 0.857 0.643 CB 1.176 15 residues pruned to eliminate duplicates Z: 8 6.675 1.606 0.565 0.512 0.857 0.429 CB 1.158 Z: 14 9.841 1.659 0.264 0.839 0.923 0.385 CB 1.053 14 residues pruned to eliminate duplicates Z: 8 6.296 1.702 0.287 0.795 0.714 0.429 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 6.074 2.014 0.164 0.405 0.833 0.667 CB 1.402 Z: 7 3.641 1.461 0.203 0.449 0.667 0.333 C 1.336 Z: 10 4.489 1.686 0.577 0.504 0.667 0.333 N 0.841 10 residues pruned to eliminate duplicates Z: 7 4.744 1.616 0.700 0.605 0.667 0.500 N 0.957 Z: 7 2.053 1.768 -0.129 0.407 0.833 0.500 CB 0.721 Z: 7 4.688 1.504 0.003 0.452 1.000 0.500 N 1.332 Z: 6 4.410 1.535 0.869 0.649 0.800 0.400 CB 0.748 Z: 6 2.163 1.518 0.008 0.432 1.000 0.600 CB 0.678 Z: 8 5.004 1.746 0.306 0.440 0.714 0.571 CB 1.235 Z: 6 11.127 1.932 0.596 0.780 1.000 0.600 CA 1.261 Z: 8 2.911 1.606 0.575 0.122 0.571 0.286 N 1.223 Z: 9 6.246 1.778 0.353 0.753 0.750 0.750 N 0.976 7 residues pruned to eliminate duplicates Z: 9 4.100 1.654 0.359 0.568 0.750 0.500 CB 0.805 8 residues pruned to eliminate duplicates Z: 14 5.011 1.781 0.445 0.359 0.846 0.462 CB 0.743 14 residues pruned to eliminate duplicates Z: 6 10.316 1.861 0.557 0.790 1.000 0.800 CB 1.235 7 residues pruned to eliminate duplicates Z: 6 2.162 1.361 0.163 0.341 0.800 0.400 CB 0.908 Z: 8 3.428 1.734 0.234 0.542 0.571 0.429 CB 1.017 Z: 11 5.803 1.847 0.407 0.342 0.900 0.600 CB 0.932 11 residues pruned to eliminate duplicates Z: 6 7.402 1.851 0.779 0.361 1.000 0.400 N 1.168 Z: 9 5.901 1.949 0.716 0.344 0.625 0.250 N 1.183 9 residues pruned to eliminate duplicates Z: 7 3.228 1.664 -0.168 0.647 0.833 0.833 CB 0.996 Z: 8 9.564 1.703 0.586 0.713 1.000 0.571 N 1.103 11 residues pruned to eliminate duplicates Z: 6 2.189 1.597 -0.207 0.474 0.800 0.600 CB 0.992 Z: 11 7.846 1.862 0.243 0.457 0.800 0.500 CB 1.400 8 residues pruned to eliminate duplicates Z: 11 13.258 2.020 0.765 0.827 0.700 0.400 CB 1.265 11 residues pruned to eliminate duplicates Z: 6 5.472 1.894 0.359 0.307 1.000 0.800 CB 1.178 Z: 6 6.971 2.428 -0.109 0.460 0.800 0.400 N 1.875 8 residues pruned to eliminate duplicates Z: 8 7.858 1.677 0.438 0.513 1.000 0.429 CB 1.216 Z: 9 12.328 1.781 0.527 0.827 1.000 0.875 N 1.208 8 residues pruned to eliminate duplicates Z: 7 9.061 1.743 0.274 0.838 0.833 0.500 CA 1.494 7 residues pruned to eliminate duplicates Z: 8 12.327 1.765 0.615 0.824 1.000 0.714 O 1.235 8 residues pruned to eliminate duplicates Z: 10 2.615 1.452 0.212 0.451 0.556 0.333 CB 0.938 Z: 7 2.738 1.810 -0.121 0.395 0.667 0.667 CB 1.177 Z: 7 3.764 1.902 0.412 0.199 0.667 0.167 CB 1.228 Z: 6 4.628 1.478 0.854 0.721 0.800 0.600 O 0.773 Z: 6 8.221 1.575 1.028 0.654 0.800 0.600 N 1.246 6 residues pruned to eliminate duplicates Z: 7 15.418 2.094 0.500 0.796 1.000 1.000 CB 1.547 7 residues pruned to eliminate duplicates Z: 6 2.555 1.491 0.635 0.312 0.600 0.400 CB 0.963 Z: 8 4.639 1.572 0.568 0.693 0.857 0.571 CB 0.695 Z: 6 10.824 2.105 0.372 0.587 1.000 0.600 CB 1.541 Z: 8 3.179 1.875 0.044 0.435 0.714 0.714 CB 0.919 Z: 7 6.284 1.635 0.074 0.709 1.000 0.500 CB 1.209 Z: 8 4.578 1.750 0.266 0.361 0.857 0.429 CB 1.059 Z: 8 5.309 1.743 0.297 0.388 0.857 0.571 CB 1.165 Z: 7 4.077 1.828 0.383 0.357 0.667 0.500 CB 1.152 Z: 12 13.100 1.919 0.830 0.653 0.909 0.455 CB 1.074 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.671 1.763 -0.026 0.522 1.000 0.600 N 0.936 Z: 11 9.087 1.742 0.769 0.702 0.600 0.300 N 1.294 11 residues pruned to eliminate duplicates Z: 6 7.736 1.949 0.531 0.394 1.000 0.600 CB 1.297 Z: 8 9.191 1.669 0.935 0.659 0.714 0.286 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 12.657 1.965 0.611 0.716 0.857 0.429 CB 1.450 16 residues pruned to eliminate duplicates Z: 6 7.928 1.928 0.506 0.479 0.800 0.400 N 1.559 6 residues pruned to eliminate duplicates Z: 10 6.976 2.003 0.269 0.605 0.778 0.333 CB 1.065 9 residues pruned to eliminate duplicates Z: 7 6.942 2.020 0.509 0.876 1.000 0.833 CB 0.676 7 residues pruned to eliminate duplicates Z: 6 5.490 2.060 0.287 0.517 1.000 0.600 CB 0.910 6 residues pruned to eliminate duplicates Z: 6 4.324 2.056 0.933 0.382 0.600 0.400 N 0.919 6 residues pruned to eliminate duplicates Z: 7 2.429 2.010 0.601 0.438 0.333 0.167 N 0.986 6 residues pruned to eliminate duplicates Z: 7 4.615 1.683 0.049 0.453 0.833 0.333 O 1.344 Z: 6 9.347 1.962 0.379 0.738 1.000 0.600 CB 1.248 7 residues pruned to eliminate duplicates Z: 10 6.588 1.666 0.399 0.410 0.889 0.444 CB 1.164 9 residues pruned to eliminate duplicates Z: 7 3.264 1.288 0.608 0.360 0.833 0.333 CB 0.898 7 residues pruned to eliminate duplicates Z: 10 5.446 1.710 0.288 0.333 0.889 0.333 CB 1.113 10 residues pruned to eliminate duplicates Z: 11 13.826 2.041 0.356 0.485 1.000 0.500 CB 1.604 13 residues pruned to eliminate duplicates Z: 8 9.749 1.655 0.451 0.831 1.000 0.714 CB 1.153 9 residues pruned to eliminate duplicates Z: 9 7.219 1.586 0.500 0.806 0.875 0.500 CB 0.939 9 residues pruned to eliminate duplicates Z: 10 5.987 1.657 0.164 0.771 0.889 0.556 CB 0.916 10 residues pruned to eliminate duplicates Z: 9 6.294 1.611 0.485 0.749 0.875 0.750 CB 0.851 9 residues pruned to eliminate duplicates Z: 7 2.959 1.667 0.160 0.668 0.833 0.833 CB 0.642 7 residues pruned to eliminate duplicates Z: 6 2.779 1.638 0.632 0.432 0.800 0.800 CB 0.624 6 residues pruned to eliminate duplicates Z: 6 3.598 1.779 0.379 0.382 0.600 0.400 N 1.240 6 residues pruned to eliminate duplicates Z: 6 3.795 1.773 0.490 0.407 0.600 0.400 CB 1.180 6 residues pruned to eliminate duplicates Z: 9 20.210 2.218 0.592 0.755 1.000 0.750 CB 1.611 10 residues pruned to eliminate duplicates Z: 9 11.911 2.202 0.326 0.759 0.875 0.375 N 1.309 9 residues pruned to eliminate duplicates Z: 7 6.878 2.151 0.164 0.549 0.833 0.500 CB 1.282 7 residues pruned to eliminate duplicates Z: 7 8.578 2.200 -0.021 0.571 1.000 0.833 N 1.519 7 residues pruned to eliminate duplicates Z: 6 7.324 2.162 0.145 0.805 0.800 0.400 N 1.268 6 residues pruned to eliminate duplicates Z: 10 6.644 2.024 0.149 0.526 0.667 0.111 N 1.392 7 residues pruned to eliminate duplicates Z: 10 4.814 1.720 0.119 0.545 0.889 0.667 CB 0.897 18 residues pruned to eliminate duplicates Z: 8 5.810 1.574 0.187 0.801 1.000 0.571 CB 0.903 8 residues pruned to eliminate duplicates Z: 8 8.912 1.607 0.253 0.791 1.000 0.571 CB 1.297 5 residues pruned to eliminate duplicates Z: 6 6.405 1.509 0.594 0.874 1.000 1.000 CB 0.866 6 residues pruned to eliminate duplicates Z: 10 7.644 1.742 0.406 0.476 0.778 0.556 CB 1.370 10 residues pruned to eliminate duplicates Z: 7 9.887 1.876 0.853 0.538 0.833 0.167 CB 1.341 7 residues pruned to eliminate duplicates Z: 11 9.271 1.911 0.602 0.532 0.700 0.300 CA 1.326 11 residues pruned to eliminate duplicates Z: 12 7.680 1.802 0.673 0.485 0.818 0.636 CA 0.953 Z: 15 7.623 1.654 0.302 0.425 0.857 0.429 N 1.193 12 residues pruned to eliminate duplicates Z: 8 10.244 2.084 0.655 0.675 0.857 0.571 N 1.115 8 residues pruned to eliminate duplicates Z: 9 6.423 2.105 0.129 0.576 0.750 0.375 N 1.183 9 residues pruned to eliminate duplicates Z: 10 6.267 2.079 0.274 0.637 0.667 0.444 N 1.041 10 residues pruned to eliminate duplicates Z: 10 14.522 2.059 0.448 0.802 0.889 0.556 N 1.402 25 residues pruned to eliminate duplicates Z: 8 5.674 1.955 0.944 0.273 0.857 0.286 N 0.852 8 residues pruned to eliminate duplicates Z: 8 3.700 2.059 0.102 0.516 0.571 0.571 CB 1.061 8 residues pruned to eliminate duplicates Z: 6 4.204 1.767 0.214 0.432 1.000 0.600 CB 0.940 5 residues pruned to eliminate duplicates Z: 11 16.096 2.026 0.646 0.728 0.900 0.600 CB 1.381 13 residues pruned to eliminate duplicates Z: 13 12.871 1.905 0.722 0.676 0.917 0.583 CB 1.051 12 residues pruned to eliminate duplicates Z: 12 17.411 2.037 0.642 0.773 1.000 0.818 CB 1.233 12 residues pruned to eliminate duplicates Z: 12 9.036 1.924 0.557 0.540 0.727 0.455 CB 1.203 12 residues pruned to eliminate duplicates Z: 15 14.573 1.883 0.614 0.770 0.929 0.429 CB 1.087 15 residues pruned to eliminate duplicates Z: 8 3.295 1.715 0.640 0.295 0.571 0.429 CB 0.975 8 residues pruned to eliminate duplicates Z: 7 3.736 1.918 0.329 0.315 0.667 0.333 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 7.193 2.109 0.999 0.561 0.600 0.400 CB 1.199 6 residues pruned to eliminate duplicates Z: 13 8.607 1.763 0.300 0.520 0.833 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 10 9.902 1.723 0.715 0.791 0.889 0.778 CA 0.974 9 residues pruned to eliminate duplicates Z: 10 10.029 1.680 0.721 0.772 0.889 0.778 CA 1.023 10 residues pruned to eliminate duplicates Z: 13 25.257 2.094 0.472 0.888 1.000 0.833 CA 1.705 13 residues pruned to eliminate duplicates Z: 11 16.864 2.149 0.490 0.647 1.000 0.600 CB 1.452 11 residues pruned to eliminate duplicates Z: 13 14.911 2.022 0.503 0.601 0.833 0.583 N 1.543 13 residues pruned to eliminate duplicates Z: 10 16.120 2.330 0.661 0.655 0.778 0.556 N 1.546 10 residues pruned to eliminate duplicates Z: 10 7.709 2.014 0.459 0.485 0.667 0.222 CB 1.332 10 residues pruned to eliminate duplicates Z: 10 8.916 2.127 0.447 0.538 0.778 0.556 N 1.197 10 residues pruned to eliminate duplicates Z: 9 9.726 2.139 0.544 0.566 0.750 0.625 N 1.302 9 residues pruned to eliminate duplicates Z: 12 12.805 2.167 0.753 0.484 0.909 0.636 CA 1.136 12 residues pruned to eliminate duplicates Z: 9 11.273 2.204 0.336 0.706 0.875 0.750 N 1.282 9 residues pruned to eliminate duplicates Z: 11 16.019 2.170 0.433 0.817 0.800 0.600 N 1.545 11 residues pruned to eliminate duplicates Z: 17 19.207 2.018 0.553 0.647 0.812 0.562 N 1.644 17 residues pruned to eliminate duplicates Z: 12 20.557 2.139 0.537 0.764 0.909 0.636 CB 1.640 12 residues pruned to eliminate duplicates Z: 7 6.724 1.960 0.082 0.583 1.000 0.500 O 1.195 7 residues pruned to eliminate duplicates Z: 15 22.993 2.196 0.391 0.807 0.929 0.571 CA 1.657 15 residues pruned to eliminate duplicates Z: 11 12.942 2.165 0.537 0.565 0.900 0.500 CA 1.283 11 residues pruned to eliminate duplicates Z: 11 5.112 1.831 0.025 0.477 0.800 0.600 CB 1.102 Z: 6 3.240 1.607 0.421 0.423 0.600 0.200 O 1.146 5 residues pruned to eliminate duplicates Z: 15 25.923 2.152 0.542 0.832 1.000 0.857 CB 1.566 16 residues pruned to eliminate duplicates Z: 11 18.400 2.103 0.382 0.747 1.000 0.800 CB 1.606 11 residues pruned to eliminate duplicates Z: 17 8.444 2.045 0.242 0.290 0.688 0.438 N 1.530 10 residues pruned to eliminate duplicates Z: 15 26.494 2.189 0.568 0.878 1.000 0.786 CB 1.496 22 residues pruned to eliminate duplicates Z: 14 20.646 2.176 0.319 0.849 0.923 0.846 CB 1.601 14 residues pruned to eliminate duplicates Z: 14 25.989 2.253 0.628 0.813 1.000 0.769 CB 1.497 14 residues pruned to eliminate duplicates Z: 12 14.119 2.186 0.529 0.648 0.727 0.364 N 1.526 12 residues pruned to eliminate duplicates Z: 10 19.173 2.151 0.614 0.609 1.000 0.333 CB 1.661 10 residues pruned to eliminate duplicates Z: 24 20.143 1.981 0.518 0.564 0.913 0.391 CB 1.437 15 residues pruned to eliminate duplicates Z: 15 27.501 2.191 0.599 0.860 1.000 0.643 CB 1.543 15 residues pruned to eliminate duplicates Z: 19 22.466 2.199 0.482 0.680 0.889 0.556 CB 1.549 19 residues pruned to eliminate duplicates Z: 21 17.432 2.060 0.446 0.629 0.850 0.500 CB 1.364 21 residues pruned to eliminate duplicates Z: 15 25.662 2.160 0.856 0.809 0.929 0.714 CB 1.408 15 residues pruned to eliminate duplicates Z: 7 3.527 1.684 0.223 0.328 0.667 0.167 N 1.267 11 residues pruned to eliminate duplicates Z: 6 11.621 2.002 0.630 0.649 1.000 0.600 CA 1.387 6 residues pruned to eliminate duplicates Z: 12 6.639 1.796 0.371 0.427 0.909 0.364 CB 0.964 12 residues pruned to eliminate duplicates Z: 12 7.216 1.625 0.473 0.440 0.909 0.091 CB 1.063 8 residues pruned to eliminate duplicates Z: 7 9.814 1.641 0.507 0.759 1.000 0.833 CB 1.286 7 residues pruned to eliminate duplicates Z: 7 5.393 1.766 0.164 0.442 0.833 0.000 CB 1.364 7 residues pruned to eliminate duplicates Z: 10 6.355 1.973 0.350 0.572 0.556 0.333 CB 1.335 10 residues pruned to eliminate duplicates Z: 13 10.031 1.853 0.406 0.618 0.750 0.417 CB 1.325 13 residues pruned to eliminate duplicates Z: 10 12.783 1.838 0.589 0.757 0.889 0.333 CB 1.306 10 residues pruned to eliminate duplicates Z: 9 6.284 1.980 0.165 0.577 0.625 0.500 CB 1.431 9 residues pruned to eliminate duplicates Z: 11 9.001 1.904 0.324 0.546 0.700 0.300 CB 1.542 12 residues pruned to eliminate duplicates Z: 12 13.990 1.848 0.634 0.870 0.909 0.636 CB 1.121 12 residues pruned to eliminate duplicates Z: 16 10.258 1.725 0.715 0.499 0.667 0.267 CA 1.344 16 residues pruned to eliminate duplicates Z: 15 8.435 1.851 0.466 0.557 0.714 0.286 CB 1.100 14 residues pruned to eliminate duplicates Z: 15 8.907 1.774 0.658 0.765 0.714 0.429 CB 0.896 15 residues pruned to eliminate duplicates Z: 9 5.002 1.809 0.169 0.465 0.750 0.500 N 1.156 9 residues pruned to eliminate duplicates Z: 7 5.974 1.832 0.301 0.439 1.000 0.667 N 1.090 7 residues pruned to eliminate duplicates Z: 9 9.341 1.861 0.148 0.792 1.000 0.625 N 1.197 9 residues pruned to eliminate duplicates Z: 9 9.679 1.875 0.176 0.706 1.000 0.375 N 1.287 9 residues pruned to eliminate duplicates Z: 14 8.131 1.884 0.391 0.578 0.769 0.462 CB 1.037 14 residues pruned to eliminate duplicates Z: 10 11.256 1.725 0.641 0.691 0.889 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 10 12.171 1.718 0.595 0.806 0.889 0.444 CB 1.275 10 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 12 D: 7 E: 7 F: 12 G: 6 H: 11 I: 9 J: 9 K: 13 L: 16 M: 17 N: 23 O: 9 P: 20 CC for partial structure against native data = 13.69 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.714, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.830, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.876, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.859, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.846, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.835, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.825, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.817, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.810, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.804, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2092 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 415 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.008 2.252 0.242 0.582 0.857 0.571 CB 1.751 B: 14 9.707 1.930 0.279 0.409 0.923 0.462 CB 1.300 8 residues pruned to eliminate duplicates C: 11 9.084 1.966 0.025 0.527 1.000 0.600 CB 1.387 14 residues pruned to eliminate duplicates D: 14 17.529 1.929 0.351 0.874 1.000 0.615 CB 1.358 E: 12 13.439 1.803 0.304 0.843 0.909 0.545 N 1.411 11 residues pruned to eliminate duplicates F: 7 9.786 2.080 0.178 0.668 0.833 0.333 CA 1.675 G: 12 5.946 1.939 0.305 0.357 0.636 0.364 CB 1.299 12 residues pruned to eliminate duplicates H: 14 22.677 2.234 0.447 0.882 0.923 0.846 CB 1.525 I: 11 9.259 2.031 0.282 0.320 0.900 0.500 CB 1.524 10 residues pruned to eliminate duplicates J: 7 10.025 2.009 0.062 0.770 1.000 0.833 CB 1.510 7 residues pruned to eliminate duplicates K: 9 10.645 1.773 0.521 0.788 0.750 0.750 CB 1.445 L: 10 7.276 2.015 -0.092 0.560 0.778 0.556 CB 1.607 10 residues pruned to eliminate duplicates M: 11 9.796 1.989 0.588 0.854 0.800 0.600 CB 0.906 11 residues pruned to eliminate duplicates N: 7 4.834 2.006 0.058 0.518 0.667 0.500 N 1.371 O: 7 5.774 1.921 0.338 0.562 0.667 0.667 O 1.294 7 residues pruned to eliminate duplicates P: 10 16.232 2.079 0.465 0.627 0.889 0.556 N 1.774 10 residues pruned to eliminate duplicates Q: 9 9.285 1.972 0.482 0.442 0.750 0.375 CB 1.590 R: 9 20.472 2.197 0.903 0.832 1.000 0.875 CB 1.300 9 residues pruned to eliminate duplicates S: 10 14.832 2.043 0.138 0.805 1.000 0.444 CB 1.631 T: 9 4.527 2.018 0.113 0.297 0.750 0.625 CB 1.192 9 residues pruned to eliminate duplicates U: 12 13.357 2.033 0.067 0.598 1.000 0.636 CB 1.691 12 residues pruned to eliminate duplicates V: 9 13.542 1.951 0.326 0.847 1.000 0.750 CB 1.374 W: 6 3.423 1.460 0.638 0.100 0.800 0.400 O 1.333 X: 10 14.042 2.161 0.457 0.836 0.778 0.667 CB 1.430 10 residues pruned to eliminate duplicates Y: 7 6.284 1.920 0.111 0.584 0.833 0.500 N 1.332 Z: 8 5.118 1.941 0.397 0.337 0.714 0.714 CB 1.193 8 residues pruned to eliminate duplicates Z: 6 8.422 2.288 -0.084 0.568 1.000 0.800 CB 1.682 Z: 9 4.818 1.756 0.139 0.308 0.875 0.625 CB 1.205 Z: 7 8.456 2.056 0.715 0.551 0.833 0.667 CB 1.118 Z: 11 15.181 2.056 0.489 0.798 0.900 0.700 CB 1.343 11 residues pruned to eliminate duplicates Z: 7 8.182 1.972 0.051 0.794 1.000 0.833 N 1.245 Z: 9 3.544 1.808 0.452 0.262 0.625 0.375 CB 1.002 Z: 8 6.575 1.827 0.215 0.345 0.857 0.429 CB 1.546 10 residues pruned to eliminate duplicates Z: 10 17.253 2.162 0.586 0.764 0.889 0.556 CB 1.494 8 residues pruned to eliminate duplicates Z: 10 4.175 1.988 0.180 0.352 0.667 0.667 CB 1.045 Z: 8 12.452 2.000 0.244 0.795 1.000 0.571 CB 1.462 Z: 7 13.827 2.196 0.222 0.720 1.000 0.667 CB 1.725 7 residues pruned to eliminate duplicates Z: 6 3.497 1.747 -0.084 0.487 0.800 0.800 CB 1.237 Z: 7 11.191 1.948 0.476 0.776 1.000 0.667 CA 1.245 7 residues pruned to eliminate duplicates Z: 9 4.508 1.771 0.200 0.284 0.875 0.375 CB 1.094 9 residues pruned to eliminate duplicates Z: 6 9.942 2.062 0.237 0.630 1.000 0.800 CB 1.542 Z: 8 2.632 1.814 -0.184 0.203 0.714 0.286 CB 1.338 Z: 6 3.318 1.700 0.086 0.300 0.800 0.800 CA 1.257 6 residues pruned to eliminate duplicates Z: 8 6.535 1.857 0.037 0.414 0.857 0.286 CB 1.637 Z: 7 11.431 1.974 0.269 0.829 1.000 0.667 N 1.401 7 residues pruned to eliminate duplicates Z: 14 19.138 1.887 0.522 0.887 1.000 0.615 CB 1.333 14 residues pruned to eliminate duplicates Z: 12 13.406 1.593 0.809 0.854 0.909 0.818 CB 1.139 12 residues pruned to eliminate duplicates Z: 8 7.691 2.018 0.227 0.303 0.857 0.571 CB 1.706 Z: 6 6.389 1.966 0.165 0.788 1.000 1.000 N 0.969 6 residues pruned to eliminate duplicates Z: 8 16.830 2.109 0.469 0.849 1.000 0.429 CB 1.522 8 residues pruned to eliminate duplicates 8 1.890 1.865 0.240 0.400 0.571 0.286 CB 0.601 ? 6 1.193 1.295 0.390 0.352 0.800 0.400 CB 0.435 ? Z: 6 6.146 1.975 0.006 0.402 1.000 0.600 O 1.533 Z: 6 2.570 1.491 -0.091 0.360 1.000 0.800 N 0.986 Z: 6 4.659 1.583 0.748 0.602 0.800 0.400 CB 0.855 Z: 8 7.832 1.963 0.515 0.498 0.857 0.286 CB 1.163 8 residues pruned to eliminate duplicates Z: 12 14.276 2.090 0.444 0.812 0.818 0.636 CB 1.329 12 residues pruned to eliminate duplicates Z: 13 9.039 1.754 0.056 0.812 0.917 0.667 CB 1.171 9 residues pruned to eliminate duplicates Z: 12 18.159 2.052 0.579 0.790 0.909 0.636 CB 1.442 12 residues pruned to eliminate duplicates Z: 9 12.240 2.012 0.378 0.688 0.875 0.500 CB 1.502 9 residues pruned to eliminate duplicates Z: 11 5.517 1.703 0.168 0.472 0.800 0.500 N 1.128 Z: 8 2.884 1.807 0.000 0.472 0.571 0.286 CB 1.085 Z: 9 4.532 1.678 0.207 0.657 0.750 0.625 CB 0.912 9 residues pruned to eliminate duplicates Z: 6 3.024 1.663 0.437 0.346 0.600 0.400 C 1.116 Z: 10 19.283 2.132 0.508 0.832 0.889 0.778 CB 1.690 10 residues pruned to eliminate duplicates Z: 6 6.628 1.731 0.268 0.764 0.800 0.400 CB 1.336 6 residues pruned to eliminate duplicates Z: 11 9.267 1.868 0.452 0.828 0.900 0.800 CB 0.904 11 residues pruned to eliminate duplicates Z: 12 13.365 1.971 0.253 0.827 1.000 0.545 CB 1.230 12 residues pruned to eliminate duplicates Z: 13 19.563 1.917 0.541 0.871 1.000 0.833 CB 1.394 13 residues pruned to eliminate duplicates 8 1.933 1.848 0.097 0.877 1.000 0.857 CB 0.262 ? Z: 7 5.222 2.143 0.348 0.538 0.667 0.500 CB 1.066 7 residues pruned to eliminate duplicates Z: 13 7.745 1.846 0.392 0.311 0.833 0.417 CB 1.287 7 residues pruned to eliminate duplicates Z: 8 8.973 1.922 0.455 0.821 0.857 0.714 CB 1.072 8 residues pruned to eliminate duplicates Z: 7 5.885 1.661 0.428 0.506 0.833 0.833 O 1.209 Z: 7 4.511 1.709 0.492 0.397 0.667 0.500 N 1.208 Z: 9 10.973 1.836 0.230 0.845 0.875 0.625 N 1.460 9 residues pruned to eliminate duplicates Z: 6 4.285 1.747 0.343 0.645 1.000 0.600 CB 0.713 Z: 9 4.223 1.650 0.236 0.436 0.875 0.625 CB 0.895 9 residues pruned to eliminate duplicates Z: 8 4.080 1.338 0.366 0.426 0.857 0.286 O 1.063 Z: 11 4.295 1.571 0.557 0.773 0.900 0.500 CB 0.485 11 residues pruned to eliminate duplicates Z: 13 15.871 1.939 0.494 0.864 0.917 0.500 CB 1.265 13 residues pruned to eliminate duplicates Z: 11 11.686 1.905 0.313 0.736 0.900 0.500 CB 1.327 9 residues pruned to eliminate duplicates Z: 13 10.375 1.840 0.406 0.460 0.833 0.500 CB 1.447 13 residues pruned to eliminate duplicates Z: 7 3.358 1.617 0.799 0.419 0.833 0.667 CB 0.616 Z: 6 4.485 1.706 0.251 0.613 0.600 0.400 CB 1.408 Z: 11 10.185 2.084 0.302 0.363 0.900 0.300 CB 1.528 Z: 6 4.655 1.681 0.682 0.432 0.800 0.400 CA 0.987 Z: 6 2.426 1.709 0.740 0.209 0.400 0.400 N 1.286 Z: 7 14.794 2.125 0.238 0.725 1.000 1.000 CB 1.874 Z: 7 3.059 1.700 0.006 0.532 0.833 0.667 CB 0.849 Z: 8 15.479 2.370 0.417 0.811 0.857 0.571 CB 1.550 10 residues pruned to eliminate duplicates Z: 6 3.244 1.695 -0.041 0.652 1.000 0.600 CB 0.774 5 residues pruned to eliminate duplicates Z: 18 9.326 1.497 0.756 0.665 0.824 0.647 CB 0.897 13 residues pruned to eliminate duplicates Z: 6 4.418 1.500 0.682 0.489 1.000 0.600 CB 0.792 Z: 9 5.765 1.633 0.426 0.501 0.875 0.500 CB 1.000 Z: 11 11.772 1.632 0.638 0.702 1.000 0.500 CB 1.158 6 residues pruned to eliminate duplicates Z: 6 4.423 1.483 0.501 0.517 0.800 0.200 CB 1.092 Z: 15 14.313 1.795 0.448 0.861 0.857 0.357 CB 1.261 15 residues pruned to eliminate duplicates Z: 6 3.613 2.173 0.249 0.244 0.800 0.400 CB 1.000 Z: 10 3.773 1.678 0.084 0.301 0.778 0.333 CB 1.110 Z: 6 3.560 1.738 0.120 0.748 0.600 0.600 CB 1.092 Z: 6 2.912 1.680 0.262 0.450 0.600 0.600 CB 1.077 Z: 6 2.751 1.364 0.460 0.576 0.800 0.800 C 0.717 Z: 9 9.802 2.016 0.633 0.334 0.750 0.500 CA 1.682 21 residues pruned to eliminate duplicates 8 1.370 1.285 0.177 0.274 0.571 0.286 CB 0.774 ? Z: 11 3.377 1.610 0.414 0.189 0.600 0.500 CB 1.134 Z: 10 9.917 2.040 0.185 0.541 1.000 0.444 CB 1.314 10 residues pruned to eliminate duplicates Z: 17 6.961 2.003 0.136 0.320 0.688 0.500 CB 1.357 Z: 9 6.743 1.703 0.481 0.826 0.750 0.750 N 0.951 7 residues pruned to eliminate duplicates Z: 11 6.829 1.845 0.374 0.406 0.800 0.300 CB 1.176 11 residues pruned to eliminate duplicates Z: 11 4.965 1.789 0.257 0.402 0.700 0.500 CB 1.106 11 residues pruned to eliminate duplicates Z: 8 6.499 1.643 0.530 0.282 0.857 0.714 CA 1.458 Z: 9 6.219 1.871 0.063 0.694 0.875 0.750 CB 1.058 8 residues pruned to eliminate duplicates Z: 13 15.410 1.912 0.646 0.857 0.917 0.667 CB 1.136 13 residues pruned to eliminate duplicates Z: 10 9.109 1.944 0.344 0.691 0.778 0.444 CB 1.255 10 residues pruned to eliminate duplicates Z: 8 4.669 1.740 0.812 0.681 0.571 0.571 CB 0.830 Z: 8 6.996 1.849 0.509 0.590 0.571 0.286 N 1.521 8 residues pruned to eliminate duplicates Z: 8 3.199 1.444 0.360 0.524 0.714 0.429 CB 0.842 Z: 7 2.745 1.385 0.460 0.520 0.667 0.667 CB 0.815 Z: 10 4.151 1.574 0.499 0.336 0.778 0.444 CB 0.901 6 1.932 1.494 0.848 0.264 0.600 0.600 N 0.683 ? Z: 7 8.139 1.874 0.532 0.567 0.667 0.500 CA 1.627 7 residues pruned to eliminate duplicates Z: 10 5.303 1.479 0.562 0.433 0.889 0.444 CB 0.923 9 1.929 1.877 0.087 0.084 0.625 0.250 CB 0.916 ? Using tripeptides from previous cycle as seeds Z: 6 4.305 1.874 0.004 0.414 0.800 0.600 CB 1.399 6 residues pruned to eliminate duplicates Z: 8 3.296 1.804 0.183 0.203 0.857 0.571 CB 0.969 8 residues pruned to eliminate duplicates Z: 6 4.716 2.061 0.165 0.297 0.800 0.800 CB 1.378 Z: 15 19.552 1.910 0.722 0.835 0.929 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 10 16.839 2.032 0.447 0.828 1.000 0.778 CB 1.437 10 residues pruned to eliminate duplicates Z: 10 17.273 2.271 0.638 0.637 0.778 0.556 CB 1.751 12 residues pruned to eliminate duplicates Z: 14 15.141 1.906 0.434 0.802 0.846 0.769 CB 1.395 14 residues pruned to eliminate duplicates Z: 10 15.938 2.093 0.522 0.723 0.889 0.667 CB 1.534 10 residues pruned to eliminate duplicates Z: 14 12.109 1.981 0.477 0.701 0.769 0.769 CB 1.242 14 residues pruned to eliminate duplicates Z: 11 15.959 2.176 0.460 0.747 0.800 0.500 N 1.593 11 residues pruned to eliminate duplicates Z: 14 20.162 2.051 0.605 0.754 0.923 0.615 CB 1.468 14 residues pruned to eliminate duplicates Z: 14 17.755 2.058 0.543 0.729 0.923 0.615 CB 1.366 14 residues pruned to eliminate duplicates Z: 14 16.792 2.042 0.632 0.763 0.846 0.769 CB 1.307 14 residues pruned to eliminate duplicates Z: 12 14.099 1.906 0.526 0.826 0.909 0.818 CB 1.212 11 residues pruned to eliminate duplicates Z: 10 12.576 1.819 0.365 0.849 1.000 0.889 CB 1.252 10 residues pruned to eliminate duplicates Z: 13 15.452 1.742 0.573 0.777 0.917 0.667 CB 1.391 12 residues pruned to eliminate duplicates Z: 9 6.767 2.019 0.407 0.748 0.625 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 8 9.550 2.043 0.428 0.472 0.714 0.286 N 1.781 8 residues pruned to eliminate duplicates Z: 10 9.410 1.973 0.527 0.625 0.778 0.444 CB 1.190 10 residues pruned to eliminate duplicates Z: 11 15.954 2.120 0.446 0.643 1.000 0.500 CB 1.439 12 residues pruned to eliminate duplicates Z: 6 3.007 2.015 0.176 0.529 0.600 0.400 CB 0.919 6 residues pruned to eliminate duplicates 6 1.649 1.865 0.375 0.312 0.800 0.600 CB 0.443 ? Z: 8 4.236 1.982 0.503 0.355 0.571 0.286 N 1.101 8 residues pruned to eliminate duplicates Z: 7 7.232 1.890 0.088 0.512 1.000 0.500 CB 1.418 14 residues pruned to eliminate duplicates Z: 6 4.693 1.844 0.003 0.363 1.000 0.400 O 1.314 Z: 7 2.849 1.388 0.520 0.333 0.667 0.500 O 0.992 Z: 6 5.125 2.012 0.275 0.256 0.800 0.600 CB 1.476 6 residues pruned to eliminate duplicates Z: 6 9.084 2.181 0.265 0.313 1.000 0.400 CA 1.812 6 residues pruned to eliminate duplicates Z: 11 14.513 2.249 0.238 0.525 0.900 0.600 CA 1.786 7 residues pruned to eliminate duplicates Z: 11 13.117 2.266 0.206 0.439 0.900 0.500 CA 1.796 11 residues pruned to eliminate duplicates Z: 8 7.503 1.646 0.243 0.668 1.000 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 11.682 1.748 0.366 0.725 1.000 0.889 CA 1.331 7 residues pruned to eliminate duplicates Z: 10 10.500 1.690 0.718 0.671 1.000 0.444 CA 1.030 10 residues pruned to eliminate duplicates Z: 7 11.825 1.948 0.376 0.862 1.000 1.000 CA 1.323 7 residues pruned to eliminate duplicates Z: 10 7.254 1.686 0.369 0.646 1.000 0.889 CB 0.914 10 residues pruned to eliminate duplicates Z: 8 4.199 1.581 0.336 0.598 0.857 0.429 CB 0.798 8 residues pruned to eliminate duplicates Z: 11 11.901 1.866 0.560 0.615 0.900 0.800 N 1.288 8 residues pruned to eliminate duplicates Z: 9 13.212 2.104 0.192 0.810 0.875 0.500 CB 1.625 11 residues pruned to eliminate duplicates Z: 7 9.425 1.926 0.365 0.749 0.833 0.833 CB 1.406 7 residues pruned to eliminate duplicates Z: 10 15.065 1.911 0.397 0.805 1.000 0.778 CB 1.442 9 residues pruned to eliminate duplicates Z: 8 16.427 1.974 0.658 0.807 1.000 0.714 CB 1.452 9 residues pruned to eliminate duplicates Z: 8 13.537 2.037 0.473 0.729 1.000 0.571 CB 1.386 8 residues pruned to eliminate duplicates Z: 10 8.892 2.148 0.156 0.454 1.000 0.444 CB 1.251 11 residues pruned to eliminate duplicates Z: 10 10.266 1.829 0.367 0.555 1.000 0.556 CB 1.297 10 residues pruned to eliminate duplicates Z: 12 5.806 1.849 0.320 0.257 0.818 0.273 CB 1.159 12 residues pruned to eliminate duplicates Z: 11 10.154 2.064 0.298 0.458 0.900 0.400 CB 1.390 11 residues pruned to eliminate duplicates Z: 11 10.442 2.061 0.400 0.489 0.900 0.300 CB 1.286 11 residues pruned to eliminate duplicates Z: 10 8.985 2.210 0.196 0.353 0.889 0.333 CB 1.494 10 residues pruned to eliminate duplicates Z: 9 11.764 2.291 0.353 0.436 0.875 0.500 CB 1.639 9 residues pruned to eliminate duplicates Z: 13 12.072 1.922 0.442 0.592 0.917 0.583 CB 1.256 14 residues pruned to eliminate duplicates Z: 10 10.303 1.718 0.662 0.688 0.889 0.778 CB 1.139 10 residues pruned to eliminate duplicates Z: 11 6.501 1.644 0.354 0.654 0.800 0.600 CB 1.000 10 residues pruned to eliminate duplicates Z: 9 9.490 1.938 0.313 0.754 0.875 0.625 CB 1.201 8 residues pruned to eliminate duplicates Z: 13 14.607 1.944 0.509 0.725 0.917 0.667 CB 1.280 13 residues pruned to eliminate duplicates Z: 11 13.976 2.028 0.636 0.640 0.800 0.400 CB 1.460 11 residues pruned to eliminate duplicates Z: 10 14.042 1.962 0.793 0.638 0.889 0.444 N 1.316 10 residues pruned to eliminate duplicates Z: 10 14.959 2.026 0.810 0.540 0.889 0.222 N 1.471 10 residues pruned to eliminate duplicates Z: 14 15.457 1.949 0.502 0.838 0.923 0.615 CB 1.185 15 residues pruned to eliminate duplicates Z: 10 9.746 1.782 0.428 0.786 0.889 0.889 CA 1.116 9 residues pruned to eliminate duplicates Z: 8 9.050 2.010 0.406 0.815 0.857 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 13 9.830 1.811 0.652 0.554 0.833 0.500 CB 1.080 13 residues pruned to eliminate duplicates Z: 7 4.533 1.811 0.382 0.690 0.833 0.500 CB 0.746 7 residues pruned to eliminate duplicates Z: 10 8.837 1.899 0.736 0.676 0.778 0.778 CB 0.977 11 residues pruned to eliminate duplicates Z: 14 11.915 1.886 0.435 0.795 0.923 0.538 CB 1.022 14 residues pruned to eliminate duplicates Z: 12 15.361 2.074 0.318 0.527 1.000 0.455 CB 1.650 12 residues pruned to eliminate duplicates Z: 18 14.494 1.901 0.767 0.542 0.765 0.353 CB 1.314 18 residues pruned to eliminate duplicates Z: 14 17.379 2.130 0.498 0.526 0.923 0.462 CB 1.595 11 residues pruned to eliminate duplicates Z: 10 20.088 2.197 0.588 0.668 1.000 0.444 CB 1.643 10 residues pruned to eliminate duplicates Z: 11 16.490 2.169 0.415 0.776 1.000 0.700 CB 1.331 11 residues pruned to eliminate duplicates Z: 9 10.310 2.084 0.468 0.490 0.875 0.250 N 1.376 9 residues pruned to eliminate duplicates Z: 10 10.651 2.096 0.422 0.487 0.889 0.444 CB 1.357 10 residues pruned to eliminate duplicates Z: 8 9.449 2.079 0.898 0.528 0.714 0.429 CB 1.233 8 residues pruned to eliminate duplicates Z: 9 11.369 2.044 0.760 0.614 0.750 0.500 CB 1.336 9 residues pruned to eliminate duplicates Z: 10 13.407 1.922 1.083 0.829 0.889 0.778 CB 0.945 8 residues pruned to eliminate duplicates Z: 16 20.029 2.080 0.535 0.835 0.933 0.600 CB 1.300 15 residues pruned to eliminate duplicates Z: 16 16.880 2.079 0.426 0.817 0.933 0.600 CB 1.196 20 residues pruned to eliminate duplicates Z: 14 19.629 2.069 0.452 0.862 1.000 0.692 CB 1.331 16 residues pruned to eliminate duplicates Z: 7 9.670 1.976 0.143 0.627 1.000 0.500 CB 1.550 7 residues pruned to eliminate duplicates Z: 15 7.720 1.704 0.685 0.495 0.571 0.071 CB 1.264 24 residues pruned to eliminate duplicates Z: 13 18.881 2.090 0.611 0.757 1.000 0.583 CB 1.288 13 residues pruned to eliminate duplicates Z: 11 12.572 2.264 0.336 0.626 0.900 0.600 N 1.298 11 residues pruned to eliminate duplicates Z: 14 30.798 2.200 0.950 0.821 0.923 0.692 CB 1.633 14 residues pruned to eliminate duplicates Z: 9 18.338 2.212 0.469 0.784 1.000 0.500 N 1.554 9 residues pruned to eliminate duplicates Z: 14 17.759 2.130 0.353 0.687 0.923 0.615 N 1.560 14 residues pruned to eliminate duplicates Z: 12 19.304 2.231 0.248 0.694 1.000 0.545 CB 1.750 12 residues pruned to eliminate duplicates Z: 14 22.165 2.206 0.471 0.738 0.923 0.538 CB 1.658 14 residues pruned to eliminate duplicates Z: 16 22.592 2.172 0.339 0.695 1.000 0.667 CB 1.679 16 residues pruned to eliminate duplicates Z: 15 18.743 2.237 0.462 0.731 0.857 0.714 CB 1.452 15 residues pruned to eliminate duplicates Z: 6 4.480 1.962 0.397 0.516 0.600 0.400 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 6.436 1.832 0.167 0.663 1.000 0.333 N 1.056 Z: 8 9.053 1.685 0.392 0.688 1.000 0.429 N 1.227 7 residues pruned to eliminate duplicates Z: 8 10.218 1.703 0.453 0.810 1.000 0.857 N 1.192 8 residues pruned to eliminate duplicates Z: 6 8.723 1.787 0.598 0.791 1.000 0.800 N 1.058 6 residues pruned to eliminate duplicates Z: 8 7.013 1.631 0.477 0.665 1.000 0.429 N 0.945 7 residues pruned to eliminate duplicates Z: 11 14.318 1.939 0.850 0.733 0.800 0.300 CB 1.280 11 residues pruned to eliminate duplicates Z: 12 9.830 1.885 0.301 0.534 0.818 0.545 CB 1.429 11 residues pruned to eliminate duplicates Z: 17 16.268 1.773 0.754 0.738 0.750 0.438 CB 1.409 21 residues pruned to eliminate duplicates Z: 8 9.759 1.973 0.474 0.721 0.714 0.429 N 1.454 8 residues pruned to eliminate duplicates Z: 8 10.520 2.106 0.489 0.559 0.714 0.286 N 1.676 8 residues pruned to eliminate duplicates Z: 13 9.372 1.869 0.463 0.469 0.750 0.167 N 1.361 13 residues pruned to eliminate duplicates Z: 11 15.032 1.935 0.545 0.653 0.900 0.500 CB 1.533 11 residues pruned to eliminate duplicates Z: 16 11.325 1.888 0.548 0.571 0.733 0.400 N 1.274 16 residues pruned to eliminate duplicates Z: 15 11.510 1.886 0.520 0.570 0.786 0.357 CB 1.276 15 residues pruned to eliminate duplicates Z: 14 14.031 1.933 0.461 0.694 0.769 0.462 CB 1.499 14 residues pruned to eliminate duplicates Z: 9 6.142 1.924 0.456 0.464 0.750 0.375 CB 1.072 9 residues pruned to eliminate duplicates Z: 7 5.413 1.926 0.049 0.564 0.833 0.500 N 1.234 Z: 7 5.376 1.865 0.598 0.758 0.667 0.667 N 0.878 14 residues pruned to eliminate duplicates Z: 8 10.237 1.608 0.596 0.810 1.000 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 10 12.020 1.608 0.614 0.779 1.000 0.667 CA 1.208 10 residues pruned to eliminate duplicates Z: 21 11.766 1.732 0.577 0.546 0.750 0.450 N 1.227 17 residues pruned to eliminate duplicates Z: 11 10.095 1.611 0.706 0.845 1.000 0.800 CB 0.863 9 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 17 D: 10 E: 6 F: 13 G: 12 H: 7 I: 10 J: 9 K: 14 L: 14 M: 16 N: 16 O: 8 P: 23 CC for partial structure against native data = 12.80 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.721, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.845, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.885, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.867, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.856, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.843, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.834, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.825, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.819, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.812, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2126 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 427 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.416 2.346 -0.016 0.547 0.800 0.600 CB 1.483 B: 11 8.266 1.864 0.086 0.471 0.900 0.600 N 1.478 6 residues pruned to eliminate duplicates C: 6 2.796 2.115 0.387 0.286 0.600 0.600 CB 0.904 D: 7 7.066 2.187 0.331 0.461 0.667 0.667 CA 1.547 E: 15 12.519 1.764 0.851 0.786 0.786 0.643 CB 1.014 F: 10 8.242 1.754 0.473 0.687 0.778 0.556 CB 1.152 G: 7 7.870 2.263 -0.114 0.405 1.000 0.500 CB 1.770 7 residues pruned to eliminate duplicates H: 7 2.847 1.702 0.299 0.248 0.500 0.333 CB 1.405 I: 6 2.729 1.663 -0.090 0.297 1.000 0.800 CA 1.012 J: 9 9.409 1.896 0.535 0.810 0.750 0.375 CB 1.164 K: 9 9.251 1.885 0.273 0.691 1.000 0.750 CB 1.143 7 residues pruned to eliminate duplicates L: 7 5.455 1.776 0.064 0.359 1.000 0.500 CB 1.372 6 residues pruned to eliminate duplicates M: 8 13.137 1.929 0.371 0.806 1.000 0.429 N 1.437 13 residues pruned to eliminate duplicates N: 7 4.462 1.906 0.181 0.639 0.667 0.500 O 1.066 7 residues pruned to eliminate duplicates O: 10 10.202 2.053 0.240 0.404 0.889 0.444 CB 1.662 9 residues pruned to eliminate duplicates P: 7 8.465 1.972 0.347 0.806 1.000 0.667 CB 0.996 Q: 7 13.279 1.996 0.277 0.819 1.000 0.667 O 1.614 R: 10 6.962 1.708 0.583 0.808 0.667 0.333 CB 0.984 10 residues pruned to eliminate duplicates S: 7 5.164 1.558 0.261 0.791 0.833 0.833 CB 0.998 T: 10 14.121 1.954 0.509 0.801 0.889 0.556 CB 1.381 6 residues pruned to eliminate duplicates U: 15 7.417 2.048 0.032 0.275 0.786 0.214 CB 1.539 V: 8 9.057 1.791 0.538 0.729 1.000 0.857 CA 1.011 W: 6 6.325 1.895 0.159 0.636 1.000 0.800 CB 1.134 X: 8 9.085 1.760 0.506 0.726 0.857 0.571 CB 1.233 8 residues pruned to eliminate duplicates Y: 8 12.635 1.845 0.651 0.806 1.000 0.857 CB 1.201 6 residues pruned to eliminate duplicates Z: 9 12.284 1.989 0.738 0.757 0.875 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 8 2.756 1.873 -0.025 0.212 0.571 0.429 CA 1.401 Z: 7 12.130 2.371 0.127 0.447 1.000 0.833 CA 1.956 12 residues pruned to eliminate duplicates Z: 6 13.336 2.295 0.144 0.770 1.000 0.400 CA 1.789 Z: 8 11.744 1.976 0.312 0.743 1.000 0.857 CB 1.377 8 residues pruned to eliminate duplicates 6 1.568 1.659 0.267 0.281 0.600 0.400 CB 0.712 ? Z: 9 7.548 1.882 0.592 0.828 0.750 0.500 CB 0.894 9 residues pruned to eliminate duplicates Z: 6 6.033 1.966 -0.101 0.587 1.000 0.600 CB 1.404 7 residues pruned to eliminate duplicates Z: 7 9.068 2.047 0.455 0.772 0.833 0.667 CB 1.172 Z: 8 11.028 2.030 0.388 0.804 1.000 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 9 11.777 2.063 0.046 0.839 1.000 0.750 CB 1.442 9 residues pruned to eliminate duplicates Z: 17 7.038 1.789 0.209 0.396 0.750 0.375 CB 1.211 17 residues pruned to eliminate duplicates Z: 7 8.351 1.772 0.850 0.808 0.667 0.333 N 1.193 Z: 8 9.901 2.004 0.333 0.540 0.857 0.857 CB 1.571 6 residues pruned to eliminate duplicates Z: 11 13.940 1.959 0.469 0.857 1.000 0.800 CB 1.129 Z: 8 11.862 1.952 0.409 0.864 0.857 0.714 N 1.395 7 residues pruned to eliminate duplicates Z: 9 13.375 1.719 0.800 0.764 0.875 0.750 CB 1.382 7 residues pruned to eliminate duplicates Z: 13 13.330 1.854 0.372 0.857 1.000 0.917 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 10.007 1.597 0.761 0.790 0.875 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 7 4.158 1.975 0.124 0.297 0.667 0.500 CB 1.439 7 residues pruned to eliminate duplicates Z: 7 8.895 1.918 0.373 0.783 1.000 0.833 CA 1.075 7 residues pruned to eliminate duplicates Z: 13 7.110 1.833 0.271 0.363 0.833 0.500 CB 1.225 11 residues pruned to eliminate duplicates Z: 6 9.250 1.996 0.480 0.620 1.000 1.000 CB 1.251 5 residues pruned to eliminate duplicates Z: 8 8.477 1.907 0.186 0.839 1.000 0.857 CB 1.058 8 residues pruned to eliminate duplicates Z: 6 9.321 2.055 0.091 0.866 1.000 1.000 CB 1.362 6 residues pruned to eliminate duplicates Z: 10 18.263 1.984 0.777 0.850 1.000 0.778 CB 1.279 8 residues pruned to eliminate duplicates 6 1.125 1.283 0.250 0.337 0.800 0.400 CB 0.468 ? Z: 10 15.800 2.086 0.748 0.787 0.889 0.667 CB 1.262 10 residues pruned to eliminate duplicates Z: 6 2.716 1.673 0.054 0.606 1.000 0.600 CB 0.623 Z: 8 8.455 2.087 0.288 0.544 0.714 0.571 CB 1.594 8 residues pruned to eliminate duplicates Z: 9 13.471 1.948 0.481 0.849 1.000 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 7 10.036 1.819 0.403 0.726 1.000 0.833 CB 1.309 7 residues pruned to eliminate duplicates Z: 6 5.693 1.666 0.375 0.539 0.800 0.600 CA 1.337 Z: 6 6.162 1.817 0.337 0.828 1.000 1.000 CB 0.854 Z: 9 7.491 1.417 0.667 0.846 1.000 0.625 CB 0.833 9 residues pruned to eliminate duplicates Z: 6 5.957 1.915 0.507 0.460 0.800 0.400 CB 1.202 Z: 7 6.557 1.995 0.064 0.694 0.667 0.667 CB 1.583 7 residues pruned to eliminate duplicates Z: 6 3.095 1.556 0.780 0.581 0.800 0.400 CB 0.578 Z: 10 13.871 1.882 0.537 0.797 0.889 0.667 CB 1.386 9 residues pruned to eliminate duplicates Z: 9 7.970 1.832 0.495 0.832 1.000 0.750 CB 0.772 Z: 8 5.904 1.875 0.045 0.314 0.857 0.714 CB 1.632 8 residues pruned to eliminate duplicates Z: 7 2.832 2.086 -0.085 0.254 0.667 0.500 CB 1.204 Z: 11 13.742 1.906 0.482 0.698 1.000 0.600 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 3.970 1.616 0.369 0.726 0.833 0.667 CB 0.717 Z: 14 4.822 1.993 0.187 0.212 0.769 0.231 CB 1.032 9 residues pruned to eliminate duplicates Z: 8 4.506 1.889 0.043 0.533 0.714 0.714 CB 1.172 Z: 6 6.820 2.029 0.717 0.656 0.800 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 7 5.265 1.738 0.166 0.652 1.000 0.500 CB 0.921 7 residues pruned to eliminate duplicates Z: 7 3.918 1.850 -0.057 0.704 0.833 0.667 CB 0.915 16 residues pruned to eliminate duplicates Z: 6 2.584 1.585 0.100 0.343 0.600 0.400 N 1.311 Z: 10 13.234 1.977 0.829 0.591 0.778 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 10 3.878 1.828 0.162 0.303 0.667 0.444 CB 1.137 8 residues pruned to eliminate duplicates Z: 7 3.461 1.491 0.120 0.569 0.833 0.500 CB 0.949 Z: 6 5.434 2.169 0.185 0.611 0.800 0.800 CB 1.064 5 residues pruned to eliminate duplicates Z: 9 8.937 1.917 0.105 0.506 0.875 0.875 N 1.695 9 residues pruned to eliminate duplicates Z: 6 4.642 1.467 0.404 0.566 1.000 0.400 CB 0.946 Z: 6 3.853 1.535 0.115 0.639 0.800 0.600 CB 1.105 Z: 7 4.606 1.808 -0.098 0.769 1.000 1.000 CB 0.909 7 residues pruned to eliminate duplicates Z: 6 4.131 1.652 0.214 0.570 0.800 0.600 CB 1.075 Z: 6 6.965 1.637 0.133 0.789 1.000 1.000 CA 1.303 Z: 11 3.937 1.484 0.682 0.401 0.700 0.600 CB 0.790 Z: 8 2.233 1.336 0.601 0.194 0.571 0.429 C 0.995 Z: 7 4.869 1.484 0.785 0.367 0.833 0.333 CB 1.038 Z: 6 2.241 1.693 -0.019 0.324 0.600 0.400 CB 1.220 Z: 6 6.913 1.796 0.482 0.372 1.000 0.600 CB 1.332 Z: 6 5.549 2.084 0.524 0.308 0.600 0.600 O 1.611 6 residues pruned to eliminate duplicates Z: 7 3.175 1.427 0.595 0.246 0.833 0.500 O 0.917 7 1.840 1.360 0.257 0.264 1.000 0.333 CB 0.575 ? Z: 8 6.338 1.975 0.225 0.793 0.714 0.714 N 1.072 8 residues pruned to eliminate duplicates Z: 9 4.764 1.920 0.034 0.393 0.750 0.625 N 1.267 9 residues pruned to eliminate duplicates 7 1.591 1.704 0.394 0.180 0.667 0.500 CB 0.603 ? Z: 9 3.817 1.783 0.157 0.393 0.625 0.375 O 1.173 7 residues pruned to eliminate duplicates Z: 6 3.854 1.675 0.226 0.513 0.800 0.600 N 1.036 Z: 9 5.498 1.784 0.457 0.325 0.750 0.250 N 1.208 Z: 6 13.634 2.330 0.079 0.667 1.000 0.800 CA 2.078 6 residues pruned to eliminate duplicates Z: 6 6.396 1.818 0.121 0.824 1.000 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 10 4.584 1.419 0.415 0.842 0.889 0.556 CB 0.638 10 residues pruned to eliminate duplicates Z: 7 7.881 1.810 0.532 0.604 1.000 0.833 CB 1.051 Z: 8 3.562 1.837 0.457 0.340 0.857 0.429 CB 0.699 Z: 6 4.151 1.197 0.669 0.819 1.000 1.000 CB 0.704 Z: 12 6.820 1.699 0.486 0.395 0.909 0.818 CB 1.001 11 residues pruned to eliminate duplicates Z: 6 6.804 2.045 0.297 0.191 1.000 0.400 CB 1.661 6 residues pruned to eliminate duplicates Z: 8 6.217 1.939 -0.109 0.567 1.000 0.857 CB 1.275 Z: 8 9.253 1.814 0.450 0.713 0.857 0.571 N 1.279 8 residues pruned to eliminate duplicates Z: 6 3.546 1.648 0.370 0.543 0.800 0.600 CB 0.842 Z: 8 3.368 1.551 0.358 0.297 1.000 0.286 CB 0.758 8 residues pruned to eliminate duplicates Z: 7 2.425 1.338 0.212 0.301 0.833 0.333 N 0.915 Z: 12 6.314 1.694 0.537 0.201 0.909 0.273 CB 1.147 Z: 7 4.020 1.778 0.504 0.352 0.500 0.333 CB 1.441 6 1.973 1.247 0.061 0.540 0.800 0.400 C 0.801 ? Using tripeptides from previous cycle as seeds Z: 6 5.890 2.093 0.173 0.287 0.800 0.400 O 1.704 6 residues pruned to eliminate duplicates Z: 6 10.185 2.556 -0.183 0.552 1.000 0.800 CB 2.074 6 residues pruned to eliminate duplicates Z: 13 7.737 2.052 0.305 0.297 0.667 0.417 CB 1.568 13 residues pruned to eliminate duplicates Z: 17 6.949 2.080 0.178 0.351 0.625 0.312 CB 1.334 17 residues pruned to eliminate duplicates Z: 10 5.738 2.129 0.028 0.362 0.667 0.333 N 1.522 10 residues pruned to eliminate duplicates Z: 10 6.106 2.140 0.145 0.338 0.667 0.556 CB 1.486 10 residues pruned to eliminate duplicates Z: 12 6.568 2.144 0.305 0.247 0.636 0.273 CB 1.488 12 residues pruned to eliminate duplicates Z: 15 7.049 2.128 0.108 0.281 0.643 0.286 N 1.592 15 residues pruned to eliminate duplicates Z: 14 6.788 2.147 0.240 0.386 0.538 0.308 CB 1.482 14 residues pruned to eliminate duplicates Z: 10 7.721 2.180 0.136 0.458 0.778 0.444 N 1.394 10 residues pruned to eliminate duplicates Z: 11 8.941 2.016 0.351 0.440 0.800 0.600 N 1.381 11 residues pruned to eliminate duplicates Z: 17 6.703 2.088 0.128 0.311 0.688 0.438 CB 1.276 17 residues pruned to eliminate duplicates Z: 13 4.958 2.169 -0.088 0.264 0.667 0.333 N 1.420 13 residues pruned to eliminate duplicates Z: 8 2.509 1.910 -0.044 0.217 0.571 0.286 N 1.267 8 residues pruned to eliminate duplicates Z: 13 6.628 2.102 0.141 0.279 0.667 0.250 CB 1.537 13 residues pruned to eliminate duplicates Z: 9 4.868 1.686 0.367 0.520 0.750 0.250 CB 0.976 9 residues pruned to eliminate duplicates Z: 6 3.729 1.895 0.142 0.579 0.800 0.200 CB 0.893 6 residues pruned to eliminate duplicates Z: 11 3.902 1.761 -0.001 0.332 0.700 0.400 CB 1.205 11 residues pruned to eliminate duplicates Z: 12 4.189 1.685 0.297 0.452 0.636 0.455 CB 0.954 12 residues pruned to eliminate duplicates Z: 10 2.953 1.728 -0.024 0.325 0.667 0.333 CB 1.061 16 residues pruned to eliminate duplicates Z: 11 3.712 1.665 -0.081 0.438 0.800 0.500 CB 1.022 Z: 7 11.101 2.104 0.646 0.819 1.000 0.667 CB 0.992 7 residues pruned to eliminate duplicates Z: 9 8.073 1.996 0.439 0.467 0.750 0.375 CB 1.369 9 residues pruned to eliminate duplicates Z: 10 5.236 1.922 0.672 0.292 0.556 0.444 CB 1.234 9 residues pruned to eliminate duplicates Z: 10 13.252 1.869 0.813 0.717 0.889 0.556 CB 1.205 9 residues pruned to eliminate duplicates Z: 14 13.466 1.823 0.583 0.870 0.846 0.769 CB 1.116 14 residues pruned to eliminate duplicates Z: 10 13.535 1.971 0.687 0.798 0.778 0.778 CB 1.343 10 residues pruned to eliminate duplicates Z: 9 11.982 2.057 0.502 0.579 0.875 0.625 N 1.452 9 residues pruned to eliminate duplicates Z: 13 9.014 1.925 0.294 0.502 0.833 0.333 CB 1.250 13 residues pruned to eliminate duplicates Z: 14 15.514 1.784 0.580 0.670 1.000 0.462 N 1.305 13 residues pruned to eliminate duplicates Z: 13 13.202 1.895 0.824 0.797 0.833 0.583 CB 1.021 13 residues pruned to eliminate duplicates Z: 14 9.420 1.673 0.298 0.793 0.923 0.462 CB 1.008 13 residues pruned to eliminate duplicates Z: 6 4.016 1.585 0.364 0.803 1.000 0.600 CB 0.637 6 residues pruned to eliminate duplicates Z: 6 2.447 1.890 0.110 0.295 0.600 0.400 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 6.967 1.803 0.449 0.721 0.800 0.400 CB 1.221 6 residues pruned to eliminate duplicates Z: 9 8.999 1.793 0.298 0.518 0.875 0.500 O 1.535 7 residues pruned to eliminate duplicates Z: 6 8.516 2.021 -0.051 0.763 1.000 0.800 CB 1.573 6 residues pruned to eliminate duplicates Z: 11 9.068 1.898 0.358 0.590 0.900 0.400 CB 1.134 10 residues pruned to eliminate duplicates Z: 9 6.863 1.841 0.198 0.716 0.875 0.375 CB 1.034 9 residues pruned to eliminate duplicates Z: 11 6.446 1.756 0.017 0.745 0.800 0.400 CB 1.146 11 residues pruned to eliminate duplicates Z: 13 5.778 1.741 0.069 0.590 0.833 0.500 CB 0.987 13 residues pruned to eliminate duplicates Z: 8 8.989 2.138 0.232 0.468 0.857 0.571 CA 1.554 7 residues pruned to eliminate duplicates Z: 6 4.711 2.130 0.084 0.274 0.800 0.400 CA 1.474 7 residues pruned to eliminate duplicates Z: 6 5.794 2.179 0.100 0.405 0.800 0.400 CA 1.493 6 residues pruned to eliminate duplicates Z: 7 7.781 2.293 -0.025 0.484 0.833 0.333 CA 1.732 7 residues pruned to eliminate duplicates Z: 8 7.444 2.240 0.036 0.392 0.857 0.143 CA 1.586 Z: 10 9.746 1.887 0.337 0.621 0.889 0.556 CA 1.291 8 residues pruned to eliminate duplicates Z: 8 12.963 2.034 0.307 0.736 1.000 0.714 CB 1.491 8 residues pruned to eliminate duplicates Z: 10 9.262 1.960 0.671 0.593 0.667 0.556 CA 1.294 11 residues pruned to eliminate duplicates Z: 7 9.925 1.974 0.378 0.703 1.000 1.000 CA 1.238 7 residues pruned to eliminate duplicates Z: 9 7.459 1.868 0.478 0.479 0.875 0.625 CB 1.116 9 residues pruned to eliminate duplicates Z: 8 8.237 1.980 1.049 0.429 0.714 0.286 CB 1.156 8 residues pruned to eliminate duplicates Z: 7 5.367 1.863 0.817 0.477 0.833 0.333 CB 0.795 7 residues pruned to eliminate duplicates Z: 9 13.134 2.059 0.368 0.699 0.875 0.750 N 1.572 9 residues pruned to eliminate duplicates Z: 9 15.925 2.083 0.421 0.687 1.000 0.750 N 1.603 8 residues pruned to eliminate duplicates Z: 8 14.422 1.939 0.591 0.827 0.857 0.714 N 1.552 9 residues pruned to eliminate duplicates Z: 10 14.217 1.995 0.599 0.803 0.778 0.667 N 1.466 10 residues pruned to eliminate duplicates Z: 6 10.082 2.152 0.475 0.661 0.800 0.800 N 1.529 6 residues pruned to eliminate duplicates Z: 8 16.008 2.200 0.951 0.716 0.857 0.429 N 1.353 8 residues pruned to eliminate duplicates Z: 7 7.861 1.893 0.254 0.603 1.000 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 7 11.985 2.580 0.177 0.422 1.000 0.500 CB 1.748 Z: 10 10.879 2.037 0.147 0.534 1.000 0.556 CB 1.500 12 residues pruned to eliminate duplicates Z: 8 7.316 2.263 -0.063 0.545 0.857 0.571 CB 1.456 9 residues pruned to eliminate duplicates Z: 6 6.881 2.140 0.161 0.699 1.000 0.600 CB 1.033 6 residues pruned to eliminate duplicates Z: 10 9.558 2.158 0.201 0.382 0.889 0.444 CB 1.568 10 residues pruned to eliminate duplicates Z: 6 2.524 1.614 0.360 0.835 1.000 0.800 CB 0.385 5 residues pruned to eliminate duplicates Z: 7 6.865 1.843 0.396 0.823 1.000 0.833 CB 0.823 7 residues pruned to eliminate duplicates Z: 8 7.611 1.764 0.334 0.718 1.000 0.714 CB 1.004 7 residues pruned to eliminate duplicates Z: 11 7.891 1.676 0.379 0.748 0.900 0.400 CB 0.961 10 residues pruned to eliminate duplicates Z: 11 12.956 1.965 0.777 0.770 0.900 0.300 CB 1.027 11 residues pruned to eliminate duplicates Z: 9 11.683 2.085 0.414 0.772 0.875 0.375 CB 1.259 9 residues pruned to eliminate duplicates Z: 7 7.648 1.997 0.138 0.598 1.000 0.333 CB 1.251 7 residues pruned to eliminate duplicates Z: 8 12.344 2.023 0.839 0.781 0.857 0.571 CB 1.142 8 residues pruned to eliminate duplicates Z: 11 9.989 1.875 0.268 0.717 0.900 0.600 CB 1.212 11 residues pruned to eliminate duplicates Z: 15 14.441 1.923 0.723 0.813 0.929 0.571 CB 0.955 13 residues pruned to eliminate duplicates Z: 13 15.227 1.899 0.529 0.830 1.000 0.333 CB 1.138 13 residues pruned to eliminate duplicates Z: 12 15.674 2.009 0.868 0.766 0.818 0.455 CB 1.216 12 residues pruned to eliminate duplicates Z: 14 13.756 1.944 0.694 0.857 0.846 0.538 CB 1.010 15 residues pruned to eliminate duplicates Z: 13 14.315 1.949 0.615 0.827 0.917 0.667 CB 1.080 13 residues pruned to eliminate duplicates Z: 12 6.689 1.707 0.743 0.541 0.727 0.545 CB 0.895 12 residues pruned to eliminate duplicates Z: 6 8.582 2.101 0.505 0.316 1.000 0.400 CB 1.488 Z: 10 11.043 1.742 0.533 0.719 0.889 0.333 CA 1.271 6 residues pruned to eliminate duplicates Z: 11 10.270 1.687 0.423 0.830 0.900 0.600 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 10.128 1.893 0.431 0.691 0.900 0.400 CB 1.103 11 residues pruned to eliminate duplicates Z: 8 8.356 1.930 0.523 0.508 0.857 0.286 CA 1.244 8 residues pruned to eliminate duplicates Z: 13 8.082 1.852 0.432 0.414 0.667 0.167 CB 1.444 18 residues pruned to eliminate duplicates Z: 13 14.905 1.718 0.846 0.712 0.917 0.583 CB 1.221 19 residues pruned to eliminate duplicates Z: 9 13.286 1.845 0.595 0.861 1.000 0.875 CB 1.172 8 residues pruned to eliminate duplicates Z: 6 8.133 1.687 0.531 0.802 0.800 0.800 CB 1.352 6 residues pruned to eliminate duplicates Z: 9 7.539 1.557 0.136 0.729 1.000 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 10 9.372 1.716 0.460 0.683 0.889 0.556 CA 1.187 10 residues pruned to eliminate duplicates Z: 12 8.590 1.634 0.377 0.675 0.909 0.636 CB 1.078 11 residues pruned to eliminate duplicates Z: 10 10.700 1.589 0.465 0.882 1.000 0.778 CB 1.108 10 residues pruned to eliminate duplicates Z: 11 7.617 1.674 0.367 0.798 1.000 0.500 CB 0.811 11 residues pruned to eliminate duplicates Z: 8 5.550 1.886 0.180 0.375 0.857 0.429 N 1.257 8 residues pruned to eliminate duplicates Z: 14 11.534 1.886 0.252 0.507 1.000 0.538 CB 1.345 14 residues pruned to eliminate duplicates Z: 13 8.222 2.088 0.068 0.371 0.833 0.333 CB 1.467 15 residues pruned to eliminate duplicates Z: 6 8.102 1.608 0.478 0.878 1.000 0.800 N 1.106 6 residues pruned to eliminate duplicates Z: 11 12.996 1.997 0.283 0.489 1.000 0.600 CB 1.622 11 residues pruned to eliminate duplicates Z: 10 7.860 2.072 0.163 0.468 0.778 0.667 CB 1.444 10 residues pruned to eliminate duplicates Z: 7 5.474 2.094 0.150 0.449 0.833 0.333 CB 1.173 7 residues pruned to eliminate duplicates Z: 12 19.412 2.135 0.438 0.743 1.000 0.636 CB 1.534 21 residues pruned to eliminate duplicates Z: 12 18.296 2.081 0.470 0.812 1.000 0.636 CB 1.375 12 residues pruned to eliminate duplicates Z: 10 10.574 1.838 0.696 0.467 0.889 0.333 N 1.316 10 residues pruned to eliminate duplicates Z: 11 10.371 1.945 0.823 0.531 0.700 0.400 CB 1.282 11 residues pruned to eliminate duplicates Z: 9 6.929 2.010 0.504 0.632 0.750 0.375 CB 0.954 9 residues pruned to eliminate duplicates Z: 7 4.775 1.869 0.715 0.341 0.667 0.333 CB 1.085 5 residues pruned to eliminate duplicates Z: 9 11.976 1.850 0.403 0.821 1.000 0.625 CA 1.236 8 residues pruned to eliminate duplicates Z: 7 10.410 1.910 0.398 0.751 1.000 0.667 CA 1.273 7 residues pruned to eliminate duplicates Z: 9 7.363 1.903 0.393 0.449 0.875 0.625 CB 1.182 9 residues pruned to eliminate duplicates Z: 12 6.655 1.797 0.269 0.571 0.818 0.455 CB 1.004 12 residues pruned to eliminate duplicates Z: 9 8.237 1.903 0.262 0.513 0.875 0.500 CA 1.369 9 residues pruned to eliminate duplicates Z: 9 7.259 1.834 0.256 0.616 0.875 0.750 N 1.142 9 residues pruned to eliminate duplicates Z: 7 2.415 1.627 0.007 0.306 0.667 0.167 N 1.119 Z: 9 10.822 1.968 0.691 0.635 0.750 0.500 CB 1.351 9 residues pruned to eliminate duplicates Z: 8 3.778 1.755 0.255 0.334 0.857 0.286 CB 0.907 Z: 9 10.197 2.016 0.562 0.761 0.750 0.375 CB 1.210 10 residues pruned to eliminate duplicates Z: 8 12.994 2.130 0.196 0.731 1.000 0.429 CB 1.565 7 residues pruned to eliminate duplicates Z: 14 13.199 1.852 0.399 0.782 0.846 0.462 CB 1.303 22 residues pruned to eliminate duplicates Z: 10 10.082 1.862 0.493 0.756 0.778 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 13 8.163 1.951 0.123 0.478 0.833 0.500 CB 1.319 13 residues pruned to eliminate duplicates Z: 8 7.554 2.156 0.211 0.638 0.714 0.571 CB 1.345 8 residues pruned to eliminate duplicates Z: 15 15.179 1.841 0.612 0.766 0.857 0.500 CB 1.260 17 residues pruned to eliminate duplicates Z: 15 16.695 1.908 0.688 0.769 0.857 0.500 CB 1.274 15 residues pruned to eliminate duplicates Z: 16 11.832 1.808 0.710 0.801 0.667 0.467 CB 1.140 14 residues pruned to eliminate duplicates Z: 7 4.710 1.671 0.780 0.647 0.500 0.333 O 1.127 7 residues pruned to eliminate duplicates Z: 17 11.085 1.903 0.301 0.620 0.812 0.438 N 1.230 17 residues pruned to eliminate duplicates Z: 7 5.772 1.875 0.133 0.634 0.833 0.500 N 1.175 7 residues pruned to eliminate duplicates Z: 8 7.049 1.793 0.457 0.799 0.714 0.714 N 1.099 7 residues pruned to eliminate duplicates Z: 11 8.282 1.547 0.451 0.733 0.900 0.800 N 1.052 11 residues pruned to eliminate duplicates Z: 19 10.090 1.720 0.322 0.551 0.889 0.444 CB 1.120 18 residues pruned to eliminate duplicates 179 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 9 E: 7 F: 15 G: 14 H: 8 I: 9 J: 9 K: 13 L: 14 M: 17 N: 14 O: 9 P: 19 CC for partial structure against native data = 13.73 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.704, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.822, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.862, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.846, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.836, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.826, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.818, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.811, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.805, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2099 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 415 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.107 2.255 0.469 0.494 0.800 0.600 CB 1.036 B: 10 4.332 2.025 0.007 0.265 0.667 0.333 CB 1.388 C: 11 10.306 2.174 0.029 0.555 0.900 0.600 CB 1.533 D: 7 3.615 2.002 0.132 0.324 0.833 0.500 CB 0.948 E: 7 5.687 2.381 -0.088 0.512 0.667 0.333 CA 1.585 F: 20 14.874 2.086 0.172 0.539 0.947 0.632 CB 1.417 11 residues pruned to eliminate duplicates G: 13 12.887 2.054 0.381 0.801 0.833 0.583 CB 1.209 H: 6 7.683 2.198 0.002 0.486 1.000 0.600 CA 1.582 I: 14 10.972 1.913 0.324 0.742 0.769 0.462 CB 1.257 13 residues pruned to eliminate duplicates J: 9 16.017 2.285 0.333 0.692 1.000 0.750 CB 1.559 10 residues pruned to eliminate duplicates K: 9 13.300 1.928 0.514 0.718 1.000 0.625 CA 1.322 L: 9 11.231 2.192 0.160 0.438 1.000 0.500 CB 1.665 9 residues pruned to eliminate duplicates M: 11 19.387 2.080 0.603 0.764 1.000 0.400 CB 1.455 N: 8 5.650 1.886 -0.044 0.587 0.857 0.571 CB 1.272 O: 6 4.803 1.995 0.411 0.413 0.600 0.400 CA 1.393 6 residues pruned to eliminate duplicates P: 7 11.712 2.092 0.354 0.757 1.000 0.667 CB 1.343 7 residues pruned to eliminate duplicates Q: 9 12.162 1.838 0.652 0.684 0.875 0.375 CB 1.368 R: 10 14.343 2.119 0.432 0.830 1.000 0.556 CB 1.184 10 residues pruned to eliminate duplicates S: 9 7.775 2.063 0.104 0.543 0.750 0.625 CB 1.542 9 residues pruned to eliminate duplicates T: 13 11.134 2.068 0.323 0.794 0.667 0.583 CB 1.363 13 residues pruned to eliminate duplicates U: 8 7.024 1.901 0.228 0.698 0.857 0.714 CB 1.107 V: 7 4.403 1.946 -0.012 0.383 0.667 0.333 N 1.589 W: 7 5.702 1.851 0.133 0.768 0.833 0.833 CB 1.051 7 residues pruned to eliminate duplicates X: 12 13.629 1.908 0.647 0.799 0.909 0.364 CB 1.108 Y: 19 12.955 1.962 0.224 0.482 1.000 0.667 CB 1.295 19 residues pruned to eliminate duplicates Z: 9 6.735 2.072 0.139 0.581 0.625 0.500 N 1.494 8 residues pruned to eliminate duplicates Z: 9 8.187 1.927 0.330 0.591 0.875 0.250 CB 1.183 7 residues pruned to eliminate duplicates Z: 7 8.819 2.093 0.276 0.716 1.000 0.833 CB 1.109 Z: 7 10.903 2.113 0.628 0.473 1.000 0.500 CB 1.330 6 residues pruned to eliminate duplicates Z: 10 2.629 1.699 0.516 0.354 0.444 0.222 CB 0.896 Z: 12 14.088 1.936 0.445 0.855 1.000 0.818 CB 1.121 Z: 7 11.515 2.147 0.196 0.779 1.000 0.833 CB 1.431 7 residues pruned to eliminate duplicates Z: 7 4.016 1.618 0.204 0.761 0.833 0.500 O 0.800 Z: 8 11.034 2.131 0.191 0.688 1.000 0.286 N 1.383 Z: 7 5.055 1.897 0.569 0.264 0.667 0.333 CB 1.361 7 residues pruned to eliminate duplicates Z: 9 7.937 2.012 0.292 0.755 0.750 0.500 CB 1.147 8 residues pruned to eliminate duplicates Z: 7 8.442 1.953 0.172 0.523 1.000 0.333 CB 1.472 Z: 6 6.573 1.898 0.128 0.860 1.000 1.000 CB 1.009 Z: 9 12.231 1.919 0.247 0.762 1.000 0.625 CB 1.432 5 residues pruned to eliminate duplicates Z: 13 9.022 1.833 0.342 0.584 0.917 0.583 CB 1.065 11 residues pruned to eliminate duplicates Z: 6 2.989 1.739 0.004 0.762 0.800 0.600 CB 0.758 Z: 10 5.751 1.780 -0.030 0.304 1.000 0.444 CB 1.381 10 residues pruned to eliminate duplicates Z: 8 10.717 1.956 0.253 0.859 1.000 0.857 CB 1.216 7 residues pruned to eliminate duplicates Z: 8 6.441 1.636 0.347 0.586 0.857 0.571 N 1.187 Z: 8 2.697 1.734 0.231 0.197 0.714 0.571 CB 0.959 Z: 8 8.421 1.835 0.372 0.820 0.714 0.429 CA 1.342 6 residues pruned to eliminate duplicates Z: 9 4.305 2.106 0.102 0.314 0.625 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 9 4.727 1.743 0.208 0.484 0.875 0.375 CB 0.922 Z: 12 13.505 1.747 0.788 0.791 0.818 0.727 CB 1.234 12 residues pruned to eliminate duplicates Z: 8 2.986 1.738 0.401 0.337 0.429 0.143 CB 1.292 Z: 20 6.458 1.907 0.078 0.264 0.684 0.421 CB 1.379 20 residues pruned to eliminate duplicates Z: 7 13.179 2.287 0.386 0.342 1.000 0.500 CB 2.015 Z: 9 3.514 2.060 0.131 0.236 0.625 0.500 CB 1.159 9 residues pruned to eliminate duplicates Z: 11 11.957 2.068 0.272 0.838 0.900 0.600 CB 1.194 11 residues pruned to eliminate duplicates Z: 9 4.326 1.837 0.239 0.492 1.000 0.500 CB 0.678 Z: 8 12.151 2.014 0.328 0.792 1.000 0.714 CB 1.329 9 residues pruned to eliminate duplicates Z: 15 15.872 1.865 0.293 0.752 1.000 0.571 CB 1.405 13 residues pruned to eliminate duplicates Z: 8 9.610 2.092 0.073 0.561 1.000 0.714 CA 1.526 6 0.981 1.684 -0.385 0.625 0.600 0.600 CB 0.627 ? Z: 9 8.857 1.737 0.304 0.609 1.000 0.375 CB 1.246 Z: 7 10.016 2.119 0.226 0.567 1.000 0.667 CB 1.475 7 residues pruned to eliminate duplicates Z: 7 5.637 1.677 0.242 0.721 1.000 0.833 CB 0.905 7 residues pruned to eliminate duplicates Z: 13 12.767 1.913 0.430 0.814 0.917 0.250 CB 1.119 13 residues pruned to eliminate duplicates Z: 8 7.631 2.189 0.148 0.305 1.000 0.429 CB 1.427 8 residues pruned to eliminate duplicates Z: 7 2.125 1.496 -0.140 0.291 0.833 0.333 CB 1.023 Z: 12 7.420 1.811 0.518 0.700 0.727 0.636 CB 0.932 11 residues pruned to eliminate duplicates Z: 6 6.490 2.570 -0.145 0.612 0.800 0.400 CA 1.485 6 residues pruned to eliminate duplicates Z: 12 3.002 1.739 0.155 0.485 0.909 0.545 CB 0.503 12 residues pruned to eliminate duplicates Z: 8 5.661 1.487 0.322 0.554 0.857 0.429 O 1.205 Z: 6 5.456 1.868 -0.026 0.821 1.000 1.000 CB 1.016 Z: 10 9.703 1.762 0.622 0.696 0.778 0.556 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 9.456 2.029 0.404 0.408 0.857 0.571 CA 1.612 8 residues pruned to eliminate duplicates Z: 10 5.828 1.766 0.340 0.412 0.889 0.556 CB 1.013 10 residues pruned to eliminate duplicates Z: 6 2.656 1.613 0.133 0.621 0.600 0.400 N 0.967 Z: 6 4.368 1.399 0.212 0.652 1.000 0.800 O 1.000 Z: 12 4.673 1.760 0.265 0.364 0.727 0.364 CB 1.008 Z: 7 2.112 1.493 0.223 0.373 0.500 0.333 CB 1.082 Z: 8 9.435 1.971 0.758 0.438 0.857 0.571 CB 1.280 7 residues pruned to eliminate duplicates Z: 6 6.938 1.636 0.644 0.756 1.000 0.600 CB 0.918 5 residues pruned to eliminate duplicates Z: 9 3.844 1.647 0.145 0.187 0.750 0.500 CB 1.399 Z: 13 11.637 1.941 0.184 0.771 0.833 0.500 N 1.380 13 residues pruned to eliminate duplicates Z: 14 21.400 2.011 0.470 0.826 0.923 0.538 CB 1.641 14 residues pruned to eliminate duplicates Z: 7 9.273 2.150 0.416 0.674 0.833 0.500 CB 1.271 7 residues pruned to eliminate duplicates Z: 8 4.306 1.936 -0.044 0.455 0.857 0.571 CB 1.074 7 residues pruned to eliminate duplicates 6 1.746 1.625 0.281 0.623 0.800 0.800 CB 0.418 ? Z: 7 7.491 1.503 0.659 0.835 0.833 0.667 N 1.102 Z: 7 17.125 2.124 0.420 0.809 1.000 0.833 CB 1.771 9 residues pruned to eliminate duplicates Z: 10 10.548 1.870 0.100 0.763 0.889 0.556 CB 1.522 10 residues pruned to eliminate duplicates Z: 7 2.697 1.436 0.570 0.314 0.833 0.333 O 0.720 Z: 12 9.373 1.864 0.349 0.273 0.909 0.364 CA 1.599 12 residues pruned to eliminate duplicates Z: 10 10.350 1.956 0.154 0.756 1.000 0.778 CB 1.216 6 residues pruned to eliminate duplicates Z: 8 10.125 2.327 -0.010 0.600 0.857 0.429 CB 1.762 15 residues pruned to eliminate duplicates Z: 7 6.410 1.960 -0.038 0.625 1.000 0.667 N 1.234 Z: 9 8.151 1.622 0.331 0.758 1.000 0.750 CB 1.061 Z: 7 5.330 1.544 0.717 0.787 0.833 0.667 CB 0.765 7 residues pruned to eliminate duplicates Z: 6 4.179 1.640 0.065 0.509 1.000 0.400 CB 1.060 Z: 13 4.431 1.608 0.182 0.326 0.667 0.417 CB 1.222 Z: 6 7.527 1.954 0.449 0.730 0.800 0.800 CB 1.209 Z: 14 17.352 2.022 0.618 0.744 0.769 0.538 CB 1.537 14 residues pruned to eliminate duplicates Z: 9 6.325 1.996 0.323 0.282 0.750 0.250 CB 1.444 9 residues pruned to eliminate duplicates Z: 10 11.904 2.158 0.099 0.606 0.889 0.778 CB 1.703 10 residues pruned to eliminate duplicates Z: 10 9.172 1.992 0.237 0.447 0.778 0.444 N 1.685 8 residues pruned to eliminate duplicates Z: 6 7.785 1.888 0.697 0.729 0.600 0.600 O 1.474 Z: 9 6.709 2.139 0.158 0.516 1.000 0.375 CB 0.942 9 residues pruned to eliminate duplicates Z: 12 10.923 1.851 0.512 0.544 0.909 0.545 CB 1.240 12 residues pruned to eliminate duplicates Z: 6 4.174 1.365 0.642 0.800 0.800 0.600 N 0.801 Z: 10 8.929 1.873 0.379 0.668 0.889 0.667 CB 1.110 10 residues pruned to eliminate duplicates Z: 11 12.818 2.077 0.276 0.849 0.900 0.800 CB 1.260 11 residues pruned to eliminate duplicates Z: 7 6.754 1.673 0.145 0.653 1.000 0.500 CB 1.248 Z: 6 2.711 1.670 0.242 0.304 0.600 0.600 CB 1.212 Z: 8 3.989 1.593 0.372 0.368 0.571 0.429 N 1.392 Z: 7 4.579 1.326 0.711 0.527 1.000 0.667 CB 0.803 Z: 9 6.054 1.624 0.503 0.439 0.875 0.625 CB 1.067 Z: 14 9.587 1.734 0.289 0.521 0.923 0.231 N 1.263 17 residues pruned to eliminate duplicates Z: 6 3.967 1.795 0.837 0.624 0.600 0.400 CB 0.798 6 1.050 1.210 -0.135 0.299 0.800 0.600 O 0.702 ? Z: 16 3.998 1.559 -0.019 0.308 0.733 0.467 CB 1.139 Z: 11 6.451 1.658 0.669 0.704 0.700 0.400 CB 0.875 Z: 7 3.717 1.557 0.309 0.663 0.833 0.667 CB 0.769 Z: 9 5.238 1.681 0.409 0.387 0.750 0.625 CB 1.175 Z: 12 7.564 1.785 0.399 0.790 0.818 0.364 CB 0.865 12 residues pruned to eliminate duplicates Z: 6 9.292 2.016 0.585 0.674 0.800 0.800 CB 1.384 Z: 7 2.258 1.885 -0.029 0.249 0.500 0.333 CB 1.346 9 residues pruned to eliminate duplicates Z: 6 5.517 1.680 -0.064 0.789 1.000 0.800 CB 1.217 Z: 7 8.363 2.166 0.332 0.507 0.833 0.500 CA 1.409 Z: 6 2.144 1.739 -0.142 0.267 1.000 0.800 CB 0.838 Z: 7 12.895 2.244 0.269 0.712 1.000 1.000 CB 1.526 7 residues pruned to eliminate duplicates Z: 13 16.654 2.062 0.580 0.685 0.833 0.500 CB 1.495 13 residues pruned to eliminate duplicates 7 1.368 1.223 0.103 0.690 1.000 0.667 CB 0.348 ? Z: 7 4.124 1.379 0.280 0.545 1.000 0.500 CB 0.912 Z: 7 7.410 2.081 0.287 0.448 0.833 0.500 CB 1.430 Z: 10 13.603 2.047 0.234 0.824 1.000 0.667 CB 1.356 10 residues pruned to eliminate duplicates Z: 7 4.122 2.018 0.066 0.264 0.833 0.333 CB 1.230 7 residues pruned to eliminate duplicates Z: 7 3.663 1.808 0.167 0.416 0.833 0.500 CB 0.929 Z: 8 4.152 1.777 -0.187 0.399 1.000 0.571 CB 1.208 8 residues pruned to eliminate duplicates Z: 7 5.495 1.821 0.417 0.366 0.833 0.333 CB 1.205 Z: 7 4.193 1.417 0.539 0.388 0.833 0.500 CB 1.061 Using tripeptides from previous cycle as seeds Z: 6 8.373 2.154 0.170 0.435 1.000 0.800 CA 1.590 6 residues pruned to eliminate duplicates Z: 8 5.002 1.877 0.169 0.419 0.714 0.571 CB 1.312 8 residues pruned to eliminate duplicates Z: 7 6.084 1.805 0.526 0.541 0.833 0.667 CB 1.040 7 residues pruned to eliminate duplicates Z: 8 6.883 1.837 0.294 0.738 0.857 0.714 CB 1.032 6 residues pruned to eliminate duplicates Z: 14 17.618 2.061 0.606 0.780 0.846 0.615 CB 1.363 14 residues pruned to eliminate duplicates Z: 15 18.544 2.089 0.405 0.768 0.857 0.643 CB 1.554 15 residues pruned to eliminate duplicates Z: 14 16.810 1.957 0.618 0.796 0.846 0.769 CB 1.343 14 residues pruned to eliminate duplicates Z: 7 7.632 2.210 0.420 0.570 0.667 0.333 CA 1.392 7 residues pruned to eliminate duplicates Z: 12 20.775 2.252 0.463 0.801 0.909 0.727 CB 1.608 12 residues pruned to eliminate duplicates Z: 13 16.418 2.160 0.477 0.688 0.833 0.583 CB 1.500 13 residues pruned to eliminate duplicates Z: 12 22.603 2.137 0.626 0.812 0.909 0.636 CB 1.644 12 residues pruned to eliminate duplicates Z: 14 18.509 1.987 0.650 0.806 0.846 0.615 CB 1.418 14 residues pruned to eliminate duplicates Z: 14 17.179 1.960 0.687 0.721 0.769 0.615 CB 1.535 14 residues pruned to eliminate duplicates Z: 15 17.554 2.066 0.536 0.705 0.857 0.571 CB 1.432 15 residues pruned to eliminate duplicates Z: 13 14.625 2.173 0.350 0.668 0.833 0.583 CB 1.478 13 residues pruned to eliminate duplicates Z: 12 12.249 2.023 0.446 0.758 0.727 0.636 CB 1.380 12 residues pruned to eliminate duplicates Z: 9 4.003 1.890 0.218 0.243 0.625 0.250 CB 1.325 9 residues pruned to eliminate duplicates Z: 14 14.614 1.879 0.612 0.624 0.923 0.538 CB 1.289 15 residues pruned to eliminate duplicates Z: 10 15.368 2.047 0.495 0.802 0.889 0.778 CB 1.446 10 residues pruned to eliminate duplicates Z: 15 15.204 1.923 0.484 0.701 0.857 0.286 CB 1.383 15 residues pruned to eliminate duplicates Z: 10 6.697 1.927 0.350 0.531 0.778 0.111 N 1.070 10 residues pruned to eliminate duplicates Z: 12 10.273 1.974 0.394 0.657 0.818 0.455 CB 1.189 12 residues pruned to eliminate duplicates Z: 11 12.209 2.036 0.188 0.678 1.000 0.500 CB 1.355 20 residues pruned to eliminate duplicates Z: 11 12.342 2.119 0.404 0.690 0.800 0.400 CB 1.378 11 residues pruned to eliminate duplicates Z: 12 11.305 2.026 0.458 0.616 0.909 0.545 CB 1.138 12 residues pruned to eliminate duplicates Z: 11 11.932 2.049 0.526 0.537 0.900 0.400 CB 1.293 11 residues pruned to eliminate duplicates Z: 7 5.590 1.877 0.292 0.445 1.000 0.333 CB 0.996 12 residues pruned to eliminate duplicates Z: 15 14.400 1.976 0.327 0.700 0.929 0.357 CB 1.317 15 residues pruned to eliminate duplicates Z: 8 9.197 2.267 0.341 0.371 0.857 0.429 CA 1.532 Z: 7 6.800 2.268 0.098 0.363 0.833 0.500 CA 1.550 7 residues pruned to eliminate duplicates Z: 6 6.754 2.492 -0.155 0.455 0.800 0.400 CA 1.877 6 residues pruned to eliminate duplicates Z: 7 8.739 2.414 0.172 0.391 1.000 0.333 CA 1.414 7 residues pruned to eliminate duplicates Z: 8 6.948 2.245 0.271 0.392 0.714 0.286 CA 1.445 9 residues pruned to eliminate duplicates Z: 9 8.081 2.139 0.284 0.341 0.750 0.375 CA 1.649 9 residues pruned to eliminate duplicates Z: 10 7.599 1.767 0.270 0.535 0.889 0.889 CA 1.226 13 residues pruned to eliminate duplicates Z: 8 9.233 1.893 0.252 0.737 0.857 0.714 CB 1.390 10 residues pruned to eliminate duplicates Z: 7 10.060 1.841 0.441 0.643 1.000 0.667 CB 1.355 7 residues pruned to eliminate duplicates Z: 7 8.320 1.818 0.203 0.738 1.000 0.833 CB 1.254 7 residues pruned to eliminate duplicates Z: 6 4.443 1.862 0.451 0.402 0.800 0.400 CB 1.019 6 residues pruned to eliminate duplicates Z: 9 7.182 1.889 0.384 0.329 0.875 0.375 CB 1.340 9 residues pruned to eliminate duplicates Z: 7 4.239 1.816 0.540 0.312 0.500 0.167 CB 1.524 7 residues pruned to eliminate duplicates Z: 10 10.576 2.010 0.359 0.517 0.778 0.667 N 1.631 10 residues pruned to eliminate duplicates Z: 10 9.479 1.846 0.504 0.570 0.778 0.444 N 1.368 10 residues pruned to eliminate duplicates Z: 8 8.760 1.958 0.445 0.717 0.714 0.714 N 1.346 8 residues pruned to eliminate duplicates Z: 9 10.191 2.074 0.286 0.633 0.750 0.625 N 1.589 9 residues pruned to eliminate duplicates Z: 6 14.439 2.260 0.706 0.681 0.800 0.800 CB 1.772 6 residues pruned to eliminate duplicates Z: 8 19.946 2.000 0.685 0.819 1.000 0.571 N 1.695 7 residues pruned to eliminate duplicates Z: 10 15.017 1.886 0.561 0.734 0.889 0.667 N 1.550 10 residues pruned to eliminate duplicates Z: 8 7.178 2.386 -0.138 0.406 0.857 0.143 CB 1.699 8 residues pruned to eliminate duplicates Z: 11 8.887 2.204 -0.017 0.386 0.900 0.400 CB 1.626 11 residues pruned to eliminate duplicates Z: 9 5.420 2.248 -0.038 0.384 0.625 0.250 CB 1.604 17 residues pruned to eliminate duplicates Z: 12 11.613 2.223 0.135 0.490 0.818 0.455 CB 1.714 16 residues pruned to eliminate duplicates Z: 7 15.514 2.164 0.539 0.800 1.000 0.667 CB 1.463 8 residues pruned to eliminate duplicates Z: 10 12.845 1.850 0.531 0.751 1.000 0.556 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 13.765 2.105 0.370 0.733 1.000 0.714 CB 1.463 8 residues pruned to eliminate duplicates Z: 13 10.475 2.154 0.337 0.422 0.667 0.333 CB 1.709 13 residues pruned to eliminate duplicates Z: 13 13.165 2.127 0.217 0.483 0.917 0.500 CB 1.630 13 residues pruned to eliminate duplicates Z: 14 11.171 2.139 0.173 0.402 0.846 0.615 CB 1.618 14 residues pruned to eliminate duplicates Z: 8 4.462 1.685 0.796 0.618 0.571 0.286 CB 0.873 7 residues pruned to eliminate duplicates Z: 9 12.197 1.953 0.595 0.855 1.000 0.875 CB 1.022 9 residues pruned to eliminate duplicates Z: 8 4.686 1.767 0.260 0.686 0.714 0.286 CB 0.939 8 residues pruned to eliminate duplicates Z: 8 9.635 1.923 0.822 0.651 0.714 0.286 CB 1.264 9 residues pruned to eliminate duplicates Z: 12 18.286 1.997 0.818 0.881 1.000 0.636 CB 1.100 13 residues pruned to eliminate duplicates Z: 9 10.115 2.040 0.375 0.785 0.875 0.500 CB 1.134 9 residues pruned to eliminate duplicates Z: 17 18.229 1.872 0.588 0.744 1.000 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 12 16.662 1.996 0.886 0.903 0.909 0.364 CB 1.046 12 residues pruned to eliminate duplicates Z: 16 14.088 1.891 0.369 0.778 0.933 0.867 CB 1.178 16 residues pruned to eliminate duplicates Z: 15 15.894 1.988 0.800 0.775 0.857 0.643 CB 1.086 15 residues pruned to eliminate duplicates Z: 15 14.472 1.958 0.618 0.692 0.857 0.286 CB 1.195 17 residues pruned to eliminate duplicates Z: 14 20.239 1.988 0.840 0.857 1.000 0.615 CB 1.131 15 residues pruned to eliminate duplicates Z: 14 15.495 2.006 0.812 0.793 0.846 0.462 CB 1.081 14 residues pruned to eliminate duplicates Z: 12 17.491 1.964 0.675 0.819 1.000 0.455 CB 1.215 13 residues pruned to eliminate duplicates Z: 12 18.593 2.061 0.755 0.815 0.909 0.545 CB 1.296 12 residues pruned to eliminate duplicates Z: 13 14.744 2.158 0.397 0.530 1.000 0.500 CB 1.371 13 residues pruned to eliminate duplicates Z: 11 13.473 2.019 0.201 0.557 1.000 0.400 N 1.662 11 residues pruned to eliminate duplicates Z: 14 14.077 2.179 0.516 0.645 0.769 0.308 CB 1.342 14 residues pruned to eliminate duplicates Z: 8 8.565 1.901 0.375 0.345 1.000 0.571 CA 1.466 8 residues pruned to eliminate duplicates Z: 15 5.801 1.765 0.390 0.181 0.786 0.357 CB 1.181 14 residues pruned to eliminate duplicates Z: 9 17.834 1.853 0.793 0.905 1.000 1.000 CB 1.351 6 residues pruned to eliminate duplicates Z: 9 13.041 1.898 0.700 0.916 1.000 1.000 CB 1.009 9 residues pruned to eliminate duplicates Z: 11 12.310 1.812 0.483 0.876 1.000 0.700 CB 1.053 9 residues pruned to eliminate duplicates Z: 10 7.161 1.805 0.512 0.702 0.778 0.444 CB 0.936 10 residues pruned to eliminate duplicates Z: 9 9.940 2.179 0.509 0.548 1.000 0.375 CB 1.021 9 residues pruned to eliminate duplicates Z: 10 6.722 1.744 0.733 0.575 0.889 0.444 CB 0.776 10 residues pruned to eliminate duplicates Z: 8 19.450 2.167 0.392 0.820 1.000 0.714 CB 1.847 8 residues pruned to eliminate duplicates Z: 12 7.565 1.812 0.419 0.476 0.727 0.273 CB 1.250 9 residues pruned to eliminate duplicates Z: 10 21.351 2.092 0.552 0.855 0.889 0.556 N 1.820 10 residues pruned to eliminate duplicates Z: 11 11.649 2.116 0.521 0.453 0.800 0.600 N 1.501 11 residues pruned to eliminate duplicates Z: 10 15.827 2.158 0.228 0.858 0.778 0.333 O 1.886 14 residues pruned to eliminate duplicates Z: 12 14.485 2.117 0.469 0.801 0.909 0.818 CB 1.187 12 residues pruned to eliminate duplicates Z: 12 15.833 2.119 0.298 0.774 0.909 0.636 CB 1.498 12 residues pruned to eliminate duplicates Z: 13 19.006 1.947 0.804 0.741 1.000 0.750 CB 1.258 12 residues pruned to eliminate duplicates Z: 10 10.580 1.977 0.988 0.735 0.778 0.556 CB 0.934 10 residues pruned to eliminate duplicates Z: 10 8.905 1.980 0.667 0.744 0.778 0.444 CB 0.930 10 residues pruned to eliminate duplicates Z: 8 5.381 1.869 0.343 0.496 0.714 0.143 N 1.140 Z: 10 9.492 1.941 0.293 0.690 0.889 0.444 N 1.192 8 residues pruned to eliminate duplicates Z: 8 14.129 2.083 0.361 0.825 1.000 0.571 N 1.422 10 residues pruned to eliminate duplicates Z: 7 12.367 2.010 0.659 0.705 1.000 0.667 N 1.257 7 residues pruned to eliminate duplicates Z: 6 6.866 2.112 -0.138 0.721 1.000 0.600 CA 1.380 6 residues pruned to eliminate duplicates Z: 12 8.829 1.808 0.316 0.503 0.909 0.455 CA 1.226 12 residues pruned to eliminate duplicates Z: 11 11.571 1.998 0.460 0.565 1.000 0.700 CB 1.178 11 residues pruned to eliminate duplicates Z: 10 11.132 1.992 0.210 0.678 1.000 0.444 CB 1.307 10 residues pruned to eliminate duplicates Z: 8 3.264 1.713 0.108 0.396 0.857 0.286 CB 0.846 8 residues pruned to eliminate duplicates Z: 9 11.756 2.088 0.367 0.708 0.875 0.500 CB 1.378 9 residues pruned to eliminate duplicates Z: 13 12.012 1.844 0.408 0.712 0.917 0.667 CB 1.202 13 residues pruned to eliminate duplicates Z: 15 9.166 1.888 0.341 0.452 0.929 0.429 CB 1.095 15 residues pruned to eliminate duplicates Z: 14 11.558 1.867 0.534 0.654 0.769 0.385 CB 1.262 14 residues pruned to eliminate duplicates Z: 10 12.080 2.088 0.276 0.712 0.889 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 12 10.707 1.861 0.335 0.678 0.818 0.455 CB 1.348 12 residues pruned to eliminate duplicates Z: 11 12.881 1.975 0.415 0.766 0.800 0.400 CB 1.440 11 residues pruned to eliminate duplicates Z: 14 15.145 1.968 0.574 0.667 0.846 0.385 CB 1.373 14 residues pruned to eliminate duplicates Z: 15 15.623 1.934 0.591 0.656 0.857 0.357 CB 1.369 15 residues pruned to eliminate duplicates Z: 8 5.471 1.684 0.733 0.722 0.571 0.429 CB 1.015 Z: 8 5.460 1.667 0.593 0.697 0.714 0.714 N 0.909 16 residues pruned to eliminate duplicates Z: 12 3.778 1.719 0.172 0.299 0.727 0.273 CB 0.973 12 residues pruned to eliminate duplicates Z: 8 5.929 1.693 0.351 0.780 0.857 0.714 N 0.893 8 residues pruned to eliminate duplicates Z: 8 5.890 1.622 0.116 0.781 1.000 0.571 N 0.960 8 residues pruned to eliminate duplicates Z: 6 4.687 1.641 0.514 0.580 0.800 0.600 N 0.977 5 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 21 B: 7 C: 6 D: 17 E: 8 F: 14 G: 15 H: 7 I: 8 J: 8 K: 13 L: 15 M: 18 N: 13 O: 8 CC for partial structure against native data = 14.05 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.732, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.846, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.882, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.859, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.841, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.826, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.814, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.795, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2082 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 418 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.247 2.232 0.055 0.401 0.571 0.571 CA 1.948 B: 8 9.606 2.137 0.021 0.460 1.000 0.571 CB 1.733 C: 23 15.421 2.087 0.283 0.500 0.955 0.727 CB 1.286 D: 22 11.995 2.106 0.158 0.373 0.905 0.286 CB 1.359 20 residues pruned to eliminate duplicates E: 8 16.975 2.114 0.726 0.805 0.857 0.286 CB 1.572 F: 6 10.530 2.047 0.103 0.778 1.000 0.800 CA 1.632 G: 8 5.522 1.969 0.118 0.792 0.857 0.429 CB 0.856 H: 12 19.101 1.865 0.825 0.832 0.909 0.727 CB 1.397 6 residues pruned to eliminate duplicates I: 7 8.982 2.039 0.210 0.663 1.000 0.667 CA 1.278 7 residues pruned to eliminate duplicates J: 14 9.783 1.960 0.048 0.440 0.923 0.615 CB 1.522 14 residues pruned to eliminate duplicates K: 8 3.856 2.116 0.312 0.748 0.714 0.714 CB 0.589 8 residues pruned to eliminate duplicates L: 10 6.704 2.049 0.070 0.601 0.667 0.556 CB 1.388 M: 12 6.488 2.077 0.055 0.290 0.727 0.545 CB 1.553 12 residues pruned to eliminate duplicates N: 14 10.326 2.019 0.139 0.427 1.000 0.769 CB 1.342 14 residues pruned to eliminate duplicates O: 15 9.924 1.986 0.038 0.438 1.000 0.571 CB 1.372 15 residues pruned to eliminate duplicates P: 6 12.090 2.408 0.337 0.437 1.000 0.600 CA 1.792 8 residues pruned to eliminate duplicates Q: 14 22.687 2.057 0.590 0.859 0.923 0.692 CB 1.534 14 residues pruned to eliminate duplicates R: 8 3.865 1.863 0.095 0.341 0.714 0.429 CB 1.192 S: 7 7.615 1.892 0.260 0.726 1.000 0.667 CB 1.064 T: 7 7.594 1.800 0.232 0.710 0.833 0.333 CB 1.386 U: 10 9.457 1.811 0.426 0.737 0.778 0.667 CB 1.269 10 residues pruned to eliminate duplicates V: 7 8.637 2.001 0.170 0.682 0.833 0.667 CB 1.528 W: 8 4.293 1.997 0.265 0.396 0.714 0.429 CB 1.004 X: 8 14.285 2.073 0.317 0.779 1.000 0.714 CB 1.547 Y: 8 7.441 1.735 0.287 0.733 1.000 0.714 O 1.022 Z: 6 6.651 1.985 -0.062 0.463 1.000 0.600 O 1.659 Z: 14 15.672 1.989 0.361 0.849 0.846 0.769 CB 1.407 14 residues pruned to eliminate duplicates Z: 14 7.672 1.844 0.030 0.511 0.923 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 7 9.149 1.690 0.641 0.799 1.000 0.833 CB 1.037 Z: 10 15.141 1.882 0.654 0.817 1.000 0.667 CB 1.231 8 residues pruned to eliminate duplicates Z: 12 23.647 2.110 0.561 0.870 1.000 1.000 CB 1.581 10 residues pruned to eliminate duplicates Z: 10 5.262 1.800 0.162 0.659 0.889 0.778 CB 0.814 Z: 8 12.640 1.971 0.476 0.859 1.000 0.714 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 14.261 1.982 0.563 0.697 1.000 0.429 CB 1.453 7 residues pruned to eliminate duplicates Z: 13 19.323 2.033 0.534 0.843 1.000 0.667 CA 1.332 Z: 7 3.247 1.994 0.170 0.295 0.500 0.333 CA 1.431 Z: 18 13.663 2.022 0.232 0.568 1.000 0.588 CB 1.245 18 residues pruned to eliminate duplicates Z: 6 4.109 1.896 0.027 0.492 1.000 0.600 N 0.952 Z: 6 4.752 1.990 -0.172 0.560 0.800 0.800 CB 1.521 Z: 7 8.189 2.258 -0.199 0.796 1.000 0.500 N 1.427 6 residues pruned to eliminate duplicates Z: 14 16.061 2.081 0.216 0.779 0.923 0.538 CB 1.491 14 residues pruned to eliminate duplicates Z: 8 8.067 1.998 0.199 0.411 1.000 0.571 CB 1.398 14 residues pruned to eliminate duplicates Z: 8 7.512 2.000 0.569 0.724 0.714 0.429 CB 1.034 8 residues pruned to eliminate duplicates Z: 6 6.633 1.867 0.526 0.729 0.800 0.800 CB 1.059 6 residues pruned to eliminate duplicates Z: 13 22.366 1.965 0.699 0.856 1.000 0.583 CB 1.427 11 residues pruned to eliminate duplicates Z: 6 5.803 1.903 0.087 0.474 1.000 0.200 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 3.276 1.907 0.270 0.351 0.600 0.600 N 1.186 Z: 6 6.556 1.848 0.147 0.753 1.000 0.400 CB 1.104 6 residues pruned to eliminate duplicates Z: 7 3.234 1.690 0.074 0.346 0.833 0.833 CB 1.031 Z: 6 15.393 2.089 1.422 0.756 1.000 0.400 CB 1.083 6 residues pruned to eliminate duplicates Z: 10 10.952 2.062 0.276 0.548 0.889 0.556 N 1.490 10 residues pruned to eliminate duplicates Z: 10 4.950 2.042 -0.009 0.313 0.778 0.444 N 1.288 10 residues pruned to eliminate duplicates Z: 15 22.028 2.130 0.672 0.866 0.929 0.643 CB 1.304 14 residues pruned to eliminate duplicates Z: 7 8.578 2.092 0.114 0.593 1.000 0.833 CB 1.374 6 residues pruned to eliminate duplicates Z: 12 10.149 1.942 0.509 0.807 0.909 0.818 CB 0.879 12 residues pruned to eliminate duplicates Z: 6 10.342 1.763 0.773 0.749 1.000 0.600 CB 1.185 Z: 7 8.239 1.850 0.380 0.356 1.000 0.333 CB 1.540 Z: 7 5.875 1.835 0.318 0.721 0.667 0.333 N 1.218 7 residues pruned to eliminate duplicates Z: 13 4.474 1.547 0.196 0.855 1.000 0.750 CB 0.515 7 residues pruned to eliminate duplicates Z: 9 4.874 1.844 0.181 0.404 0.750 0.250 CB 1.167 Z: 7 6.138 1.903 0.299 0.591 0.833 0.500 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 4.945 2.380 -0.035 0.428 0.800 0.600 CB 1.297 Z: 11 14.489 2.154 0.412 0.809 0.900 0.500 CB 1.279 11 residues pruned to eliminate duplicates Z: 7 4.896 1.768 0.052 0.767 0.833 0.833 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 4.075 1.581 0.248 0.259 1.000 0.400 CB 1.217 Z: 8 6.781 1.484 0.629 0.697 1.000 0.857 CB 0.885 8 residues pruned to eliminate duplicates Z: 13 20.592 2.091 0.566 0.758 0.833 0.583 CB 1.731 13 residues pruned to eliminate duplicates Z: 8 9.483 2.039 0.421 0.467 0.857 0.857 CA 1.493 Z: 7 18.634 2.113 0.658 0.792 1.000 0.667 O 1.681 6 residues pruned to eliminate duplicates Z: 7 7.615 1.956 0.742 0.761 0.833 0.667 CB 0.868 7 residues pruned to eliminate duplicates Z: 8 3.512 1.993 -0.089 0.210 0.857 0.429 CB 1.201 8 residues pruned to eliminate duplicates Z: 8 6.777 1.838 0.328 0.620 0.857 0.571 CB 1.092 8 residues pruned to eliminate duplicates Z: 11 5.893 1.714 0.251 0.345 0.800 0.500 CB 1.285 9 residues pruned to eliminate duplicates Z: 7 9.742 2.094 0.460 0.745 0.833 0.667 N 1.254 7 residues pruned to eliminate duplicates Z: 7 5.796 1.984 0.219 0.327 0.833 0.333 CB 1.421 Z: 17 13.256 2.038 0.067 0.540 1.000 0.625 CB 1.466 17 residues pruned to eliminate duplicates Z: 7 6.494 1.732 0.300 0.843 1.000 0.833 CB 0.877 Z: 18 13.368 2.086 0.113 0.535 0.941 0.588 CB 1.433 18 residues pruned to eliminate duplicates Z: 12 8.177 2.137 -0.154 0.479 0.818 0.545 CB 1.703 12 residues pruned to eliminate duplicates Z: 10 8.297 1.808 0.732 0.765 0.778 0.444 CB 0.898 14 residues pruned to eliminate duplicates Z: 9 7.577 1.956 0.167 0.671 0.750 0.750 CB 1.336 9 residues pruned to eliminate duplicates Z: 11 8.422 1.738 0.420 0.777 0.800 0.800 CB 1.056 Z: 6 3.595 1.515 0.616 0.398 0.800 0.600 C 0.913 Z: 7 4.608 1.891 0.233 0.341 0.833 0.500 N 1.151 7 residues pruned to eliminate duplicates Z: 9 10.596 1.928 0.252 0.638 0.875 0.500 CA 1.559 9 residues pruned to eliminate duplicates Z: 8 6.437 1.674 0.046 0.579 1.000 0.571 N 1.288 Z: 8 5.882 1.652 0.007 0.517 1.000 0.571 CB 1.315 8 residues pruned to eliminate duplicates Z: 6 6.806 1.657 0.879 0.488 0.800 0.400 CB 1.237 Z: 14 15.014 1.987 0.325 0.813 1.000 0.538 CB 1.205 14 residues pruned to eliminate duplicates Z: 9 9.363 2.138 -0.024 0.806 1.000 0.500 CB 1.215 9 residues pruned to eliminate duplicates Z: 9 7.144 1.744 0.302 0.466 0.875 0.375 N 1.316 Z: 7 15.848 2.233 0.460 0.844 0.833 0.667 O 1.771 7 residues pruned to eliminate duplicates Z: 6 8.200 1.891 0.093 0.841 1.000 0.800 N 1.324 6 residues pruned to eliminate duplicates Z: 12 14.682 2.087 0.235 0.662 1.000 0.545 CB 1.478 12 residues pruned to eliminate duplicates Z: 7 4.026 1.717 -0.040 0.711 0.833 0.833 O 0.989 7 residues pruned to eliminate duplicates 6 1.861 1.805 -0.218 0.807 1.000 0.800 CB 0.451 ? Z: 7 13.084 1.748 1.053 0.878 1.000 0.667 CB 1.080 7 residues pruned to eliminate duplicates Z: 6 6.563 1.790 0.806 0.632 1.000 1.000 CB 0.802 Z: 8 2.684 1.565 0.267 0.424 0.714 0.429 CB 0.775 8 residues pruned to eliminate duplicates Z: 10 5.684 1.753 0.429 0.301 0.667 0.556 N 1.417 6 1.635 1.221 0.471 0.352 0.800 0.600 N 0.597 ? Z: 10 3.195 1.728 0.657 0.194 0.444 0.333 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 2.313 1.554 0.135 0.221 0.556 0.333 C 1.091 Z: 16 15.352 1.729 0.651 0.788 0.933 0.667 CB 1.156 8 residues pruned to eliminate duplicates Z: 6 3.571 1.735 0.215 0.367 1.000 0.800 CB 0.874 Z: 7 12.856 1.778 0.788 0.703 1.000 0.667 CB 1.373 7 residues pruned to eliminate duplicates Z: 6 3.175 2.106 -0.135 0.319 0.600 0.600 CA 1.585 Z: 9 9.534 1.823 0.311 0.690 0.750 0.500 N 1.580 9 residues pruned to eliminate duplicates Z: 6 3.649 1.900 0.306 0.687 1.000 0.600 CB 0.554 Z: 15 10.162 1.972 0.137 0.395 0.929 0.643 CB 1.458 15 residues pruned to eliminate duplicates Z: 10 12.591 2.096 0.342 0.426 1.000 0.222 CB 1.612 10 residues pruned to eliminate duplicates Z: 7 10.750 2.086 0.643 0.857 0.833 0.500 N 1.132 7 residues pruned to eliminate duplicates Z: 14 11.632 1.755 0.400 0.764 0.846 0.385 CB 1.228 14 residues pruned to eliminate duplicates Z: 6 2.924 1.775 -0.111 0.564 1.000 0.400 CB 0.779 6 1.205 1.381 0.944 0.473 0.800 0.600 CB 0.258 ? Z: 12 5.164 1.771 0.422 0.253 0.727 0.455 CB 1.129 12 residues pruned to eliminate duplicates Z: 6 3.083 1.603 0.366 0.247 0.800 0.600 CB 1.053 4 residues pruned to eliminate duplicates Z: 7 11.880 1.895 0.414 0.703 1.000 0.833 CB 1.505 6 residues pruned to eliminate duplicates Z: 14 15.236 1.915 0.418 0.882 1.000 0.538 CB 1.126 14 residues pruned to eliminate duplicates Z: 11 19.681 2.036 0.882 0.847 0.800 0.400 CB 1.507 11 residues pruned to eliminate duplicates Z: 7 5.598 1.713 0.554 0.541 0.833 0.667 N 0.989 Z: 8 5.521 1.648 0.378 0.441 0.857 0.429 N 1.140 Z: 6 5.760 2.011 0.459 0.235 0.800 0.200 O 1.495 6 residues pruned to eliminate duplicates Z: 10 7.783 1.844 0.211 0.538 0.889 0.556 CB 1.259 16 residues pruned to eliminate duplicates Z: 12 11.734 2.040 0.637 0.472 0.909 0.455 N 1.198 12 residues pruned to eliminate duplicates Z: 6 2.658 1.146 0.635 0.587 1.000 0.600 N 0.583 Z: 6 4.111 1.653 0.521 0.569 0.800 0.400 N 0.855 Z: 7 2.933 1.891 -0.125 0.377 0.667 0.333 CB 1.238 Z: 7 3.252 1.724 0.024 0.524 1.000 0.833 CB 0.734 7 residues pruned to eliminate duplicates Z: 8 6.668 1.995 0.368 0.905 1.000 0.857 CB 0.657 5 residues pruned to eliminate duplicates Z: 11 14.529 1.999 0.682 0.594 0.900 0.600 N 1.388 11 residues pruned to eliminate duplicates Z: 12 18.559 2.109 0.311 0.835 1.000 0.909 CB 1.516 17 residues pruned to eliminate duplicates Z: 10 5.067 1.983 0.317 0.192 0.667 0.556 CB 1.402 13 residues pruned to eliminate duplicates Z: 12 13.927 1.775 0.722 0.620 0.909 0.364 CB 1.349 12 residues pruned to eliminate duplicates Z: 13 9.576 2.056 -0.118 0.386 1.000 0.750 CB 1.721 13 residues pruned to eliminate duplicates Z: 13 9.422 1.970 0.554 0.583 0.583 0.417 N 1.406 12 residues pruned to eliminate duplicates Z: 10 5.567 1.789 0.115 0.436 0.889 0.444 CB 1.118 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.941 1.786 0.109 0.394 1.000 0.600 CB 0.996 6 residues pruned to eliminate duplicates Z: 11 11.219 2.072 0.009 0.567 1.000 0.900 CB 1.591 11 residues pruned to eliminate duplicates Z: 17 14.737 2.181 0.254 0.592 1.000 0.562 CB 1.234 17 residues pruned to eliminate duplicates Z: 16 13.210 2.175 0.046 0.652 1.000 0.933 CB 1.302 16 residues pruned to eliminate duplicates Z: 16 12.307 2.009 0.160 0.492 0.933 0.667 CB 1.472 16 residues pruned to eliminate duplicates Z: 15 10.395 1.884 0.150 0.451 1.000 0.500 CB 1.348 15 residues pruned to eliminate duplicates Z: 6 8.025 2.422 -0.038 0.433 1.000 0.600 CA 1.651 Z: 6 9.927 2.272 0.285 0.464 1.000 0.600 CA 1.578 6 residues pruned to eliminate duplicates Z: 7 7.044 1.561 0.438 0.800 0.833 0.500 N 1.182 Z: 6 6.949 1.598 0.275 0.824 1.000 0.800 CA 1.152 6 residues pruned to eliminate duplicates Z: 6 6.900 1.648 0.462 0.831 0.800 0.600 CA 1.203 6 residues pruned to eliminate duplicates Z: 7 5.498 1.631 0.460 0.583 0.833 0.333 CA 1.044 7 residues pruned to eliminate duplicates Z: 10 4.591 1.641 0.193 0.331 0.889 0.222 N 1.059 Z: 10 6.432 1.710 0.249 0.667 1.000 0.556 N 0.860 15 residues pruned to eliminate duplicates Z: 8 8.111 1.883 0.371 0.659 0.857 0.429 N 1.195 8 residues pruned to eliminate duplicates Z: 12 8.891 1.901 0.248 0.581 0.909 0.091 CB 1.150 12 residues pruned to eliminate duplicates Z: 10 6.149 1.935 0.041 0.491 0.778 0.333 N 1.321 10 residues pruned to eliminate duplicates Z: 11 5.323 1.883 0.250 0.450 0.800 0.400 CB 0.942 11 residues pruned to eliminate duplicates Z: 12 8.044 1.884 0.499 0.481 0.818 0.273 CB 1.070 12 residues pruned to eliminate duplicates Z: 14 10.513 1.818 0.400 0.453 0.923 0.308 CB 1.302 14 residues pruned to eliminate duplicates Z: 13 9.764 1.872 0.502 0.458 0.917 0.333 CB 1.141 13 residues pruned to eliminate duplicates Z: 10 9.652 1.867 0.624 0.715 0.889 0.444 CB 0.983 15 residues pruned to eliminate duplicates Z: 14 13.558 1.916 0.806 0.784 0.769 0.385 CB 1.100 21 residues pruned to eliminate duplicates Z: 7 9.589 1.710 0.916 0.773 1.000 0.500 CB 0.939 7 residues pruned to eliminate duplicates Z: 8 8.528 1.748 0.680 0.619 1.000 0.143 CB 0.982 8 residues pruned to eliminate duplicates Z: 9 8.663 1.937 0.963 0.683 0.750 0.125 CB 0.908 9 residues pruned to eliminate duplicates Z: 6 4.854 1.945 -0.057 0.770 1.000 0.800 CB 0.932 7 residues pruned to eliminate duplicates Z: 9 8.177 1.819 0.172 0.771 1.000 0.625 CB 1.067 8 residues pruned to eliminate duplicates Z: 17 23.078 1.938 0.627 0.747 1.000 0.625 CB 1.467 17 residues pruned to eliminate duplicates Z: 9 12.072 1.909 0.332 0.771 0.875 0.625 CB 1.509 9 residues pruned to eliminate duplicates Z: 8 8.762 2.116 0.321 0.524 0.714 0.286 CB 1.619 8 residues pruned to eliminate duplicates Z: 13 19.189 2.186 0.643 0.719 0.833 0.667 CB 1.518 13 residues pruned to eliminate duplicates Z: 11 18.778 2.161 0.570 0.761 0.900 0.600 CB 1.542 11 residues pruned to eliminate duplicates Z: 11 12.025 2.184 0.303 0.744 0.800 0.600 CB 1.343 11 residues pruned to eliminate duplicates Z: 11 14.182 2.114 0.207 0.737 0.900 0.700 CB 1.579 11 residues pruned to eliminate duplicates Z: 14 18.198 2.023 0.481 0.656 0.923 0.385 CB 1.579 14 residues pruned to eliminate duplicates Z: 11 11.772 1.882 0.805 0.628 0.700 0.400 CB 1.388 11 residues pruned to eliminate duplicates Z: 11 18.393 2.134 0.695 0.785 0.900 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 13 21.197 2.164 0.904 0.689 0.833 0.417 CB 1.499 13 residues pruned to eliminate duplicates Z: 7 2.494 1.583 0.352 0.377 0.667 0.333 N 0.814 Z: 15 10.582 1.862 0.389 0.690 0.786 0.500 N 1.170 22 residues pruned to eliminate duplicates Z: 10 8.389 1.870 0.349 0.724 0.889 0.556 CB 1.018 10 residues pruned to eliminate duplicates Z: 10 7.847 1.858 0.468 0.503 0.778 0.444 N 1.229 10 residues pruned to eliminate duplicates Z: 11 15.418 2.118 0.501 0.632 1.000 0.600 N 1.355 11 residues pruned to eliminate duplicates Z: 15 9.359 1.848 0.293 0.505 0.786 0.357 CB 1.326 23 residues pruned to eliminate duplicates Z: 12 11.073 2.004 0.475 0.599 0.818 0.545 CB 1.256 12 residues pruned to eliminate duplicates Z: 13 12.212 2.009 0.539 0.429 0.917 0.417 CB 1.338 13 residues pruned to eliminate duplicates Z: 6 6.666 1.911 0.555 0.723 0.800 0.600 CB 1.025 6 residues pruned to eliminate duplicates Z: 13 13.919 2.110 0.511 0.482 0.917 0.500 CB 1.401 13 residues pruned to eliminate duplicates Z: 10 4.901 1.796 0.587 0.244 0.889 0.556 N 0.866 9 residues pruned to eliminate duplicates Z: 11 14.531 2.096 0.579 0.670 0.900 0.500 N 1.319 12 residues pruned to eliminate duplicates Z: 12 14.159 2.104 0.634 0.532 0.818 0.364 CB 1.470 12 residues pruned to eliminate duplicates Z: 6 5.492 1.687 0.620 0.443 0.800 0.400 CB 1.192 Z: 7 4.566 1.956 0.040 0.406 0.833 0.333 CA 1.213 6 residues pruned to eliminate duplicates Z: 8 7.672 2.063 0.256 0.473 0.857 0.429 CA 1.341 8 residues pruned to eliminate duplicates Z: 7 5.936 1.733 0.553 0.427 1.000 0.500 CA 0.971 7 residues pruned to eliminate duplicates Z: 8 9.425 1.835 0.436 0.705 0.857 0.714 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 10.951 1.944 0.420 0.771 1.000 0.833 CB 1.274 8 residues pruned to eliminate duplicates Z: 8 9.915 1.822 0.518 0.732 0.857 0.429 CB 1.283 8 residues pruned to eliminate duplicates Z: 7 9.631 2.008 0.329 0.703 0.833 0.667 CB 1.469 7 residues pruned to eliminate duplicates Z: 6 5.871 2.122 0.271 0.509 0.800 0.400 CB 1.206 6 residues pruned to eliminate duplicates Z: 8 6.560 1.878 0.292 0.503 0.857 0.429 CA 1.188 8 residues pruned to eliminate duplicates Z: 9 10.114 1.829 0.397 0.602 0.875 0.375 CB 1.450 10 residues pruned to eliminate duplicates Z: 8 11.189 1.905 0.145 0.836 1.000 0.714 N 1.452 9 residues pruned to eliminate duplicates Z: 9 17.122 1.906 0.415 0.845 1.000 0.875 N 1.668 9 residues pruned to eliminate duplicates Z: 11 12.518 1.885 0.618 0.567 0.800 0.400 CB 1.521 9 residues pruned to eliminate duplicates Z: 7 18.531 2.149 0.370 0.851 1.000 0.833 O 1.901 10 residues pruned to eliminate duplicates Z: 7 15.446 2.079 0.303 0.865 1.000 0.667 CB 1.705 7 residues pruned to eliminate duplicates Z: 11 8.215 2.136 0.074 0.510 0.700 0.500 CB 1.602 11 residues pruned to eliminate duplicates Z: 11 9.543 2.166 0.000 0.559 0.800 0.600 CB 1.644 12 residues pruned to eliminate duplicates Z: 10 14.988 2.231 0.246 0.605 0.889 0.444 CB 1.829 10 residues pruned to eliminate duplicates Z: 10 12.930 2.207 0.277 0.611 0.889 0.667 CB 1.549 11 residues pruned to eliminate duplicates Z: 8 12.798 2.022 0.374 0.678 1.000 0.571 CB 1.478 8 residues pruned to eliminate duplicates Z: 12 12.212 2.068 0.405 0.524 0.818 0.364 CB 1.511 12 residues pruned to eliminate duplicates Z: 11 10.616 2.226 0.098 0.482 0.900 0.400 CB 1.554 11 residues pruned to eliminate duplicates Z: 13 12.286 2.116 0.185 0.449 0.917 0.583 CB 1.626 12 residues pruned to eliminate duplicates Z: 8 10.418 1.852 0.410 0.720 1.000 0.714 CB 1.235 7 residues pruned to eliminate duplicates Z: 9 11.478 1.978 0.444 0.683 0.875 0.625 CB 1.373 9 residues pruned to eliminate duplicates Z: 13 13.623 1.945 0.551 0.523 0.917 0.500 CB 1.391 14 residues pruned to eliminate duplicates Z: 15 23.149 2.070 0.665 0.875 1.000 0.714 CB 1.305 15 residues pruned to eliminate duplicates Z: 14 18.163 2.177 0.513 0.802 0.923 0.692 CB 1.273 14 residues pruned to eliminate duplicates Z: 10 20.076 2.101 0.502 0.717 1.000 0.556 CB 1.742 10 residues pruned to eliminate duplicates Z: 11 14.895 2.184 0.816 0.730 0.900 0.800 CB 1.073 11 residues pruned to eliminate duplicates Z: 15 22.876 2.096 0.804 0.762 0.929 0.500 CB 1.380 15 residues pruned to eliminate duplicates Z: 16 21.464 2.007 0.695 0.685 1.000 0.400 CB 1.374 16 residues pruned to eliminate duplicates Z: 15 20.072 2.106 0.668 0.785 0.857 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 17 20.238 1.946 0.515 0.773 1.000 0.688 CB 1.348 17 residues pruned to eliminate duplicates Z: 15 19.396 2.078 0.636 0.802 0.857 0.643 CB 1.366 15 residues pruned to eliminate duplicates Z: 16 16.762 2.019 0.564 0.716 0.867 0.467 CB 1.301 16 residues pruned to eliminate duplicates Z: 15 16.674 2.117 0.678 0.703 0.786 0.500 CB 1.327 15 residues pruned to eliminate duplicates Z: 16 21.357 2.136 0.714 0.799 0.867 0.600 CB 1.338 16 residues pruned to eliminate duplicates Z: 15 19.859 2.122 0.725 0.737 0.857 0.571 CB 1.367 15 residues pruned to eliminate duplicates Z: 7 2.212 1.743 0.454 0.128 0.500 0.333 CB 1.134 Z: 6 6.888 1.856 0.700 0.738 0.800 0.200 N 0.986 Z: 7 4.599 1.713 0.630 0.663 0.667 0.333 CB 0.867 13 residues pruned to eliminate duplicates Z: 7 2.383 1.944 0.086 0.354 0.500 0.000 N 1.080 7 residues pruned to eliminate duplicates Z: 9 5.648 1.878 0.400 0.637 1.000 0.625 CB 0.668 Z: 11 7.356 1.979 0.559 0.816 1.000 0.800 CB 0.573 11 residues pruned to eliminate duplicates Z: 12 9.367 2.095 0.475 0.656 0.818 0.636 CB 0.967 21 residues pruned to eliminate duplicates Z: 8 7.708 2.029 0.908 0.604 0.714 0.286 CB 0.955 8 residues pruned to eliminate duplicates Z: 7 8.153 2.141 0.746 0.809 0.667 0.667 CB 1.020 7 residues pruned to eliminate duplicates Z: 7 10.615 1.771 0.853 0.723 1.000 0.833 CB 1.080 7 residues pruned to eliminate duplicates Z: 9 10.731 1.973 0.437 0.823 1.000 0.750 CB 1.011 9 residues pruned to eliminate duplicates Z: 10 11.273 1.957 0.518 0.883 1.000 0.778 CB 0.915 9 residues pruned to eliminate duplicates Z: 10 9.268 1.968 0.208 0.851 1.000 0.667 CB 0.962 10 residues pruned to eliminate duplicates Z: 9 5.237 2.001 -0.086 0.511 1.000 0.625 CB 1.001 8 residues pruned to eliminate duplicates Z: 12 20.484 2.137 0.546 0.813 0.909 0.455 CB 1.566 12 residues pruned to eliminate duplicates Z: 9 11.765 2.144 0.508 0.619 0.750 0.250 N 1.533 9 residues pruned to eliminate duplicates Z: 8 12.475 2.276 0.296 0.700 0.857 0.286 N 1.554 8 residues pruned to eliminate duplicates Z: 9 12.544 2.138 0.546 0.636 0.750 0.375 N 1.575 9 residues pruned to eliminate duplicates Z: 13 18.964 2.215 0.495 0.682 0.833 0.333 CB 1.678 13 residues pruned to eliminate duplicates Z: 13 15.905 2.099 0.526 0.791 0.833 0.417 CB 1.332 13 residues pruned to eliminate duplicates Z: 14 15.976 2.091 0.451 0.656 0.923 0.385 CB 1.368 14 residues pruned to eliminate duplicates Z: 14 13.111 2.147 0.375 0.606 0.769 0.385 CB 1.447 14 residues pruned to eliminate duplicates Z: 7 10.655 2.184 0.612 0.639 0.833 0.667 CB 1.301 7 residues pruned to eliminate duplicates Z: 13 16.159 2.129 0.653 0.688 0.833 0.417 CB 1.339 12 residues pruned to eliminate duplicates Z: 9 16.706 2.263 0.353 0.718 1.000 0.500 N 1.584 16 residues pruned to eliminate duplicates Z: 7 10.378 2.265 0.349 0.674 0.833 0.500 N 1.417 7 residues pruned to eliminate duplicates Z: 10 11.541 2.031 0.294 0.552 1.000 0.556 N 1.391 10 residues pruned to eliminate duplicates Z: 13 9.683 1.915 0.423 0.440 0.917 0.333 CB 1.191 11 residues pruned to eliminate duplicates Z: 7 14.278 2.340 0.329 0.738 1.000 0.667 N 1.514 7 residues pruned to eliminate duplicates Z: 10 12.050 2.065 0.526 0.487 0.889 0.556 CA 1.453 10 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 16 D: 9 E: 32 F: 13 G: 8 H: 7 I: 7 J: 12 K: 16 L: 16 M: 14 N: 11 CC for partial structure against native data = 13.95 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.726, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.847, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.878, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.854, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.838, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.824, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.813, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.795, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2129 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 421 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.434 2.266 0.571 0.326 0.600 0.600 CB 1.378 B: 11 13.212 2.053 0.412 0.703 0.800 0.400 CB 1.498 C: 13 29.859 2.114 0.686 0.879 0.917 0.667 CA 1.913 11 residues pruned to eliminate duplicates D: 6 9.556 2.352 0.106 0.483 1.000 0.600 CA 1.671 E: 12 29.815 2.247 0.706 0.789 0.909 0.545 N 2.002 13 residues pruned to eliminate duplicates F: 13 24.765 2.247 0.605 0.873 0.917 0.667 CB 1.576 13 residues pruned to eliminate duplicates G: 8 9.777 1.986 0.284 0.389 1.000 0.571 CA 1.629 7 residues pruned to eliminate duplicates H: 11 13.471 2.084 0.251 0.808 1.000 0.700 CB 1.249 I: 6 9.081 2.078 0.161 0.846 1.000 1.000 N 1.250 6 residues pruned to eliminate duplicates J: 13 25.595 2.307 0.413 0.865 1.000 0.750 CB 1.661 12 residues pruned to eliminate duplicates K: 8 8.521 1.997 0.366 0.490 0.857 0.429 CB 1.391 L: 16 12.746 2.191 -0.020 0.559 0.933 0.600 CB 1.552 M: 7 9.368 1.924 0.329 0.701 0.833 0.833 CB 1.494 N: 10 16.398 2.249 0.142 0.899 1.000 1.000 CB 1.520 11 residues pruned to eliminate duplicates O: 15 11.972 1.947 0.334 0.521 0.857 0.500 CB 1.408 P: 7 5.517 1.811 0.350 0.403 0.667 0.333 N 1.530 6 residues pruned to eliminate duplicates Q: 8 7.609 1.962 0.127 0.728 0.714 0.714 CB 1.482 7 residues pruned to eliminate duplicates R: 8 8.927 2.016 0.145 0.519 0.857 0.714 CA 1.675 S: 17 13.840 2.212 0.082 0.551 0.938 0.625 CB 1.467 15 residues pruned to eliminate duplicates T: 7 12.236 2.293 0.205 0.640 1.000 0.500 CB 1.586 7 residues pruned to eliminate duplicates U: 7 8.879 1.944 0.044 0.727 1.000 0.500 CB 1.457 7 residues pruned to eliminate duplicates V: 7 7.482 2.087 0.312 0.720 1.000 0.667 CB 0.915 7 residues pruned to eliminate duplicates W: 6 5.537 1.646 0.441 0.798 0.800 0.800 CB 1.005 X: 16 20.081 2.268 0.297 0.629 1.000 0.867 CB 1.561 17 residues pruned to eliminate duplicates Y: 12 22.274 2.276 0.441 0.794 1.000 0.727 CB 1.583 12 residues pruned to eliminate duplicates Z: 6 7.467 1.740 0.241 0.577 1.000 0.600 CA 1.436 Z: 11 29.446 2.481 0.652 0.872 0.900 0.800 CB 1.839 11 residues pruned to eliminate duplicates Z: 9 15.105 2.008 0.445 0.841 1.000 0.625 CA 1.373 Z: 14 19.738 2.210 0.234 0.619 1.000 0.615 CB 1.795 15 residues pruned to eliminate duplicates Z: 10 15.893 2.102 0.399 0.782 1.000 0.667 CB 1.406 10 residues pruned to eliminate duplicates Z: 11 11.155 2.150 0.012 0.866 1.000 0.800 CB 1.187 11 residues pruned to eliminate duplicates Z: 7 3.233 1.792 0.169 0.269 1.000 0.333 CB 0.819 Z: 29 12.988 2.103 0.065 0.440 0.893 0.500 CB 1.306 27 residues pruned to eliminate duplicates Z: 26 15.378 2.194 0.144 0.476 0.920 0.440 CB 1.366 26 residues pruned to eliminate duplicates Z: 14 10.640 1.947 0.216 0.500 0.846 0.692 CB 1.472 Z: 12 21.862 2.198 0.482 0.882 1.000 0.636 CB 1.463 12 residues pruned to eliminate duplicates Z: 13 15.624 1.910 0.707 0.598 0.917 0.417 CB 1.375 Z: 6 10.464 2.077 0.266 0.465 1.000 0.800 CA 1.845 Z: 7 10.246 2.161 0.069 0.882 0.833 0.500 CB 1.572 Z: 6 4.103 1.757 -0.196 0.652 0.800 0.800 CB 1.410 Z: 14 16.173 2.035 0.514 0.839 0.923 0.615 CB 1.178 Z: 7 9.891 1.995 0.253 0.772 1.000 0.333 CB 1.269 Z: 7 7.358 1.538 0.764 0.718 0.833 0.667 CB 1.091 6 residues pruned to eliminate duplicates Z: 6 5.507 1.684 0.521 0.660 0.600 0.400 CB 1.382 12 residues pruned to eliminate duplicates Z: 10 12.494 2.163 0.175 0.597 0.889 0.556 CB 1.681 Z: 13 5.116 1.973 0.256 0.281 0.583 0.417 CB 1.307 13 residues pruned to eliminate duplicates Z: 6 4.864 1.805 0.857 0.439 0.600 0.400 CB 1.152 Z: 8 8.391 1.821 0.576 0.786 1.000 0.714 N 0.859 7 residues pruned to eliminate duplicates Z: 6 2.120 1.580 0.020 0.599 0.800 0.400 CB 0.670 6 residues pruned to eliminate duplicates Z: 6 5.816 1.880 0.255 0.729 0.800 0.600 CB 1.121 Z: 7 4.402 1.764 0.383 0.546 0.500 0.500 N 1.408 Z: 7 3.560 1.316 0.681 0.481 1.000 0.667 CB 0.670 Z: 11 11.234 1.871 0.696 0.621 0.900 0.600 N 1.110 9 residues pruned to eliminate duplicates Z: 15 15.706 1.747 0.811 0.764 0.857 0.286 CB 1.225 16 residues pruned to eliminate duplicates Z: 6 5.528 1.510 0.440 0.682 1.000 0.400 CB 0.961 Z: 10 24.312 2.363 0.583 0.817 0.778 0.556 O 2.116 10 residues pruned to eliminate duplicates Z: 7 7.324 2.074 0.286 0.573 0.833 0.500 CB 1.254 7 residues pruned to eliminate duplicates Z: 9 7.215 1.990 0.315 0.467 0.750 0.500 CB 1.345 8 residues pruned to eliminate duplicates Z: 7 13.927 2.033 0.398 0.836 1.000 0.667 CB 1.497 7 residues pruned to eliminate duplicates Z: 7 4.701 1.872 0.041 0.720 1.000 0.500 CB 0.807 7 residues pruned to eliminate duplicates Z: 6 7.687 2.206 0.359 0.318 0.800 0.400 CB 1.753 Z: 8 3.875 1.804 0.441 0.350 0.714 0.429 CB 0.928 8 residues pruned to eliminate duplicates Z: 6 5.421 1.827 -0.002 0.738 1.000 0.800 CB 1.074 Z: 14 10.353 2.098 0.022 0.633 0.923 0.462 CB 1.280 14 residues pruned to eliminate duplicates Z: 14 12.953 2.040 0.335 0.834 0.846 0.615 CB 1.169 14 residues pruned to eliminate duplicates Z: 6 3.793 2.033 -0.207 0.326 0.800 0.600 CB 1.591 6 residues pruned to eliminate duplicates Z: 12 10.544 1.918 0.682 0.648 0.727 0.455 CB 1.180 12 residues pruned to eliminate duplicates Z: 6 9.004 2.101 0.397 0.441 0.800 0.800 CA 1.823 6 residues pruned to eliminate duplicates Z: 8 5.318 1.622 0.564 0.369 0.714 0.286 CB 1.276 Z: 11 9.313 1.962 0.348 0.724 0.700 0.600 N 1.300 11 residues pruned to eliminate duplicates Z: 9 7.546 2.137 0.232 0.876 1.000 0.750 CB 0.737 9 residues pruned to eliminate duplicates Z: 6 3.825 1.662 0.361 0.446 0.800 0.600 CB 0.999 Z: 8 5.605 1.866 0.112 0.299 1.000 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 14 9.023 1.929 0.244 0.799 0.923 0.692 CB 0.870 15 residues pruned to eliminate duplicates Z: 9 5.784 1.722 0.126 0.734 0.875 0.750 N 0.977 Z: 6 4.171 1.833 -0.103 0.644 0.800 0.800 CB 1.240 Z: 9 15.733 2.162 0.484 0.758 1.000 0.625 CB 1.377 9 residues pruned to eliminate duplicates Z: 6 2.067 1.734 -0.049 0.454 0.600 0.200 CB 0.979 Z: 7 9.991 1.745 0.457 0.738 1.000 0.667 CA 1.296 Z: 6 4.688 1.735 0.210 0.376 1.000 0.600 N 1.140 Z: 7 7.618 2.032 0.078 0.416 1.000 0.500 CA 1.551 6 residues pruned to eliminate duplicates Z: 6 7.307 1.985 0.204 0.317 1.000 0.400 CA 1.673 Z: 9 11.111 2.068 0.468 0.652 0.875 0.625 N 1.283 10 residues pruned to eliminate duplicates Z: 7 5.379 1.776 -0.130 0.886 1.000 0.833 CB 1.025 5 residues pruned to eliminate duplicates Z: 9 17.436 2.242 0.602 0.924 1.000 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 8 5.999 1.971 -0.039 0.549 0.857 0.571 O 1.332 8 residues pruned to eliminate duplicates Z: 8 4.886 1.928 0.182 0.468 0.714 0.429 CB 1.172 Z: 6 3.765 1.399 0.542 0.323 0.800 0.600 N 1.185 Z: 7 4.985 1.524 0.281 0.543 0.833 0.333 CB 1.200 Z: 6 4.093 2.073 -0.384 0.467 1.000 0.600 CA 1.482 Z: 11 8.385 1.889 0.184 0.774 0.800 0.700 CB 1.163 Z: 8 8.058 1.801 0.540 0.614 0.857 0.714 CA 1.150 Z: 8 4.250 1.709 1.223 0.155 0.571 0.143 O 1.129 Z: 10 9.043 1.921 0.243 0.537 0.889 0.556 CB 1.369 10 residues pruned to eliminate duplicates Z: 10 15.072 2.247 0.226 0.909 1.000 1.000 CB 1.294 10 residues pruned to eliminate duplicates Z: 7 5.862 1.714 0.240 0.539 0.833 0.833 CA 1.301 Z: 11 6.374 1.946 0.163 0.549 0.900 0.500 CB 0.944 11 residues pruned to eliminate duplicates Z: 9 6.355 2.043 0.440 0.451 0.625 0.250 CB 1.286 9 residues pruned to eliminate duplicates Z: 6 4.432 1.936 0.508 0.619 0.800 0.400 CB 0.759 Z: 7 9.839 2.213 0.622 0.635 0.833 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 10 7.628 1.733 0.631 0.477 0.889 0.667 CB 1.035 Z: 7 8.221 1.821 0.200 0.794 1.000 0.833 CB 1.187 7 residues pruned to eliminate duplicates Z: 13 7.280 1.938 0.174 0.467 0.750 0.500 CB 1.273 11 residues pruned to eliminate duplicates Z: 10 3.768 1.674 0.077 0.428 0.778 0.333 CB 0.965 10 residues pruned to eliminate duplicates Z: 7 11.624 1.747 0.582 0.805 1.000 0.333 CA 1.315 Z: 7 5.024 1.579 0.232 0.760 0.833 0.500 N 1.004 5 residues pruned to eliminate duplicates 6 1.197 1.407 -0.185 0.505 0.600 0.600 CB 0.775 ? Z: 11 6.340 1.957 0.079 0.456 0.800 0.500 CB 1.241 11 residues pruned to eliminate duplicates Z: 7 3.990 1.726 1.313 0.840 0.833 0.500 CB 0.365 Z: 7 7.577 2.005 0.337 0.493 1.000 0.667 CB 1.162 Z: 10 6.561 1.774 0.270 0.470 0.778 0.667 CB 1.287 Z: 7 3.679 1.407 0.262 0.551 0.833 0.333 CA 0.966 Z: 11 10.454 1.865 0.279 0.653 1.000 0.700 CB 1.202 11 residues pruned to eliminate duplicates 7 1.881 1.542 0.604 0.083 0.667 0.333 O 0.798 ? Z: 8 3.122 1.556 0.133 0.260 0.714 0.286 C 1.232 8 residues pruned to eliminate duplicates Z: 6 7.723 1.885 0.485 0.707 1.000 0.800 CB 1.022 6 residues pruned to eliminate duplicates Z: 7 7.238 1.788 -0.017 0.783 1.000 0.833 CB 1.311 6 residues pruned to eliminate duplicates Z: 10 17.074 2.090 0.597 0.818 0.778 0.667 CB 1.664 10 residues pruned to eliminate duplicates Z: 21 18.326 2.234 0.164 0.539 1.000 0.550 CB 1.518 21 residues pruned to eliminate duplicates Z: 6 2.730 1.460 0.364 0.639 0.600 0.400 CA 0.897 6 1.912 1.541 -0.195 0.446 1.000 0.800 CB 0.729 ? Z: 6 5.350 1.517 0.314 0.748 1.000 0.800 CA 0.962 Z: 10 12.422 2.177 0.415 0.852 0.889 0.778 CB 1.119 10 residues pruned to eliminate duplicates Z: 8 2.090 1.629 -0.296 0.356 1.000 0.429 N 0.805 8 1.858 1.616 0.802 0.262 0.571 0.286 CB 0.554 ? Z: 6 4.291 1.649 0.187 0.564 0.800 0.400 O 1.153 Z: 10 9.321 2.173 0.440 0.677 0.667 0.667 CB 1.266 8 residues pruned to eliminate duplicates Z: 8 7.394 1.792 0.226 0.800 0.857 0.429 CB 1.142 8 residues pruned to eliminate duplicates 6 1.670 1.643 0.839 0.277 0.600 0.400 CB 0.530 ? Z: 8 5.230 1.592 0.649 0.400 0.857 0.286 CA 0.976 Z: 8 5.018 1.930 0.159 0.440 0.857 0.714 CB 1.052 Z: 6 4.605 1.797 0.247 0.263 1.000 0.800 CB 1.204 Z: 9 7.186 2.035 0.157 0.459 0.750 0.250 N 1.501 6 1.917 1.146 0.656 0.616 1.000 0.600 CB 0.405 ? Z: 16 12.990 2.153 0.022 0.550 0.933 0.733 CB 1.555 16 residues pruned to eliminate duplicates Z: 7 6.101 1.875 -0.107 0.777 1.000 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 12 6.564 1.676 0.867 0.225 0.818 0.545 CB 1.067 Z: 7 9.621 1.781 0.894 0.453 1.000 0.667 CB 1.222 7 residues pruned to eliminate duplicates 6 1.919 1.357 0.082 0.493 0.600 0.600 N 0.981 ? Z: 9 5.160 1.659 0.431 0.428 0.750 0.500 CB 1.105 Z: 6 3.958 1.426 0.228 0.434 1.000 0.600 N 1.082 6 1.403 1.388 0.115 0.473 0.600 0.400 N 0.695 ? Z: 10 4.885 1.886 0.210 0.498 0.667 0.444 CB 1.072 10 residues pruned to eliminate duplicates 6 1.900 1.327 0.398 0.360 0.600 0.400 CB 0.887 ? Z: 11 12.893 1.934 0.470 0.800 0.900 0.600 N 1.226 16 residues pruned to eliminate duplicates Z: 13 11.620 1.856 0.246 0.710 0.917 0.750 CB 1.308 21 residues pruned to eliminate duplicates Z: 6 5.869 1.617 0.783 0.473 0.800 0.600 N 1.169 Z: 7 4.992 1.700 0.079 0.471 1.000 0.833 CB 1.145 Using tripeptides from previous cycle as seeds Z: 7 9.271 2.192 0.203 0.452 1.000 1.000 CA 1.508 8 residues pruned to eliminate duplicates Z: 7 6.792 1.992 0.475 0.316 0.833 0.333 CA 1.388 7 residues pruned to eliminate duplicates Z: 7 8.651 1.947 0.570 0.738 0.667 0.667 CA 1.400 7 residues pruned to eliminate duplicates Z: 6 6.759 1.989 0.710 0.427 0.600 0.600 N 1.598 6 residues pruned to eliminate duplicates Z: 10 7.014 1.654 0.421 0.529 0.778 0.444 N 1.243 10 residues pruned to eliminate duplicates Z: 8 6.306 1.649 0.407 0.520 0.714 0.429 CA 1.411 8 residues pruned to eliminate duplicates Z: 13 12.410 1.847 0.532 0.548 0.917 0.500 CB 1.317 Z: 10 14.879 2.014 0.549 0.818 1.000 0.667 CB 1.207 18 residues pruned to eliminate duplicates Z: 11 14.806 1.924 0.833 0.846 1.000 0.700 CB 0.986 10 residues pruned to eliminate duplicates Z: 13 9.524 1.816 0.423 0.822 0.917 0.417 CB 0.878 13 residues pruned to eliminate duplicates Z: 13 10.496 1.827 0.375 0.677 1.000 0.667 CB 1.025 13 residues pruned to eliminate duplicates Z: 15 9.871 1.861 0.302 0.440 1.000 0.571 CB 1.158 15 residues pruned to eliminate duplicates Z: 12 11.709 1.934 0.636 0.750 0.909 0.636 CB 0.982 12 residues pruned to eliminate duplicates Z: 15 8.579 1.728 0.454 0.554 0.786 0.500 CB 1.102 15 residues pruned to eliminate duplicates Z: 17 7.849 1.861 0.324 0.485 0.688 0.125 CB 1.176 36 residues pruned to eliminate duplicates Z: 15 9.758 1.647 0.473 0.809 0.929 0.429 CB 0.885 12 residues pruned to eliminate duplicates Z: 8 6.558 1.740 0.495 0.715 0.714 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 6 6.816 1.838 0.339 0.488 1.000 0.400 CA 1.253 6 residues pruned to eliminate duplicates Z: 9 7.425 1.841 0.428 0.442 0.875 0.250 CB 1.212 7 residues pruned to eliminate duplicates Z: 6 11.970 1.803 0.711 0.884 1.000 0.800 CB 1.255 6 residues pruned to eliminate duplicates Z: 6 5.456 1.691 0.123 0.440 1.000 0.600 CA 1.367 6 residues pruned to eliminate duplicates Z: 10 12.894 2.195 -0.033 0.758 1.000 0.667 CB 1.611 10 residues pruned to eliminate duplicates Z: 12 8.288 2.099 0.029 0.476 0.818 0.545 CB 1.449 12 residues pruned to eliminate duplicates Z: 26 15.234 2.169 0.117 0.438 1.000 0.520 CB 1.341 26 residues pruned to eliminate duplicates Z: 16 16.309 2.250 0.089 0.610 1.000 0.733 CB 1.548 16 residues pruned to eliminate duplicates Z: 20 13.759 2.101 0.162 0.560 0.947 0.737 CB 1.288 20 residues pruned to eliminate duplicates Z: 19 14.269 2.156 0.252 0.438 0.889 0.667 CB 1.494 31 residues pruned to eliminate duplicates Z: 17 16.442 2.275 0.161 0.497 1.000 0.500 CB 1.561 17 residues pruned to eliminate duplicates Z: 18 14.761 2.207 0.055 0.547 1.000 0.647 CB 1.469 18 residues pruned to eliminate duplicates Z: 26 17.414 2.166 0.223 0.467 0.920 0.480 CB 1.478 26 residues pruned to eliminate duplicates Z: 26 14.647 2.207 0.159 0.434 0.840 0.440 CB 1.459 26 residues pruned to eliminate duplicates Z: 23 14.064 2.216 0.142 0.424 0.909 0.455 CB 1.410 23 residues pruned to eliminate duplicates Z: 24 15.245 2.282 0.147 0.422 0.870 0.522 CB 1.514 24 residues pruned to eliminate duplicates Z: 26 9.062 2.007 0.089 0.402 0.920 0.520 CB 0.999 26 residues pruned to eliminate duplicates Z: 10 3.616 2.051 0.016 0.236 0.889 0.556 CB 0.884 10 residues pruned to eliminate duplicates Z: 32 15.022 1.998 0.263 0.470 0.871 0.645 CB 1.265 41 residues pruned to eliminate duplicates Z: 8 4.764 2.044 0.062 0.573 0.571 0.000 CB 1.354 Z: 12 13.284 1.992 0.413 0.770 0.909 0.364 CB 1.233 12 residues pruned to eliminate duplicates Z: 23 16.310 2.035 0.482 0.416 0.864 0.364 CB 1.457 45 residues pruned to eliminate duplicates Z: 12 11.576 1.864 0.264 0.805 0.818 0.545 CB 1.388 8 residues pruned to eliminate duplicates Z: 16 17.247 1.823 0.720 0.773 0.867 0.733 CB 1.288 16 residues pruned to eliminate duplicates Z: 12 18.391 1.904 0.914 0.843 0.818 0.727 CB 1.385 12 residues pruned to eliminate duplicates Z: 13 14.823 1.885 0.672 0.869 1.000 0.917 CB 0.991 13 residues pruned to eliminate duplicates Z: 32 12.661 1.981 0.226 0.493 0.839 0.484 CB 1.124 32 residues pruned to eliminate duplicates Z: 12 8.749 1.931 0.464 0.669 0.727 0.545 CB 1.097 12 residues pruned to eliminate duplicates Z: 30 16.321 2.056 0.449 0.526 0.759 0.448 CB 1.307 30 residues pruned to eliminate duplicates Z: 11 12.905 1.978 0.612 0.665 1.000 0.600 CB 1.099 11 residues pruned to eliminate duplicates Z: 14 8.933 1.819 0.323 0.454 0.846 0.462 N 1.276 19 residues pruned to eliminate duplicates Z: 9 9.573 1.928 0.638 0.665 0.750 0.375 N 1.226 13 residues pruned to eliminate duplicates Z: 9 16.035 2.136 0.302 0.762 1.000 0.500 N 1.615 9 residues pruned to eliminate duplicates Z: 13 11.570 2.104 0.177 0.473 0.833 0.333 N 1.663 13 residues pruned to eliminate duplicates Z: 15 8.021 1.781 0.574 0.284 0.714 0.357 CB 1.366 15 residues pruned to eliminate duplicates Z: 13 14.748 2.029 0.402 0.667 0.833 0.667 CB 1.539 11 residues pruned to eliminate duplicates Z: 10 12.380 1.990 0.637 0.782 0.889 0.556 N 1.111 11 residues pruned to eliminate duplicates Z: 8 6.347 1.448 0.841 0.828 1.000 0.571 N 0.678 8 residues pruned to eliminate duplicates Z: 7 5.905 2.026 0.394 0.363 0.833 0.167 CA 1.187 7 residues pruned to eliminate duplicates Z: 12 8.938 2.020 0.263 0.415 0.818 0.364 N 1.411 12 residues pruned to eliminate duplicates Z: 8 8.078 2.013 0.003 0.543 1.000 0.571 CB 1.449 7 residues pruned to eliminate duplicates Z: 7 5.881 1.773 0.302 0.460 0.833 0.667 N 1.300 7 residues pruned to eliminate duplicates Z: 6 10.026 2.008 0.672 0.415 1.000 0.600 CA 1.459 6 residues pruned to eliminate duplicates Z: 8 8.323 1.607 0.380 0.714 1.000 0.714 N 1.169 8 residues pruned to eliminate duplicates Z: 8 7.638 1.793 0.278 0.615 1.000 0.714 CA 1.130 8 residues pruned to eliminate duplicates Z: 7 8.740 1.952 0.611 0.436 0.833 0.833 N 1.455 7 residues pruned to eliminate duplicates Z: 6 5.550 1.716 0.361 0.557 1.000 0.800 CB 1.006 6 residues pruned to eliminate duplicates Z: 6 7.145 1.956 0.304 0.618 1.000 0.400 CB 1.121 6 residues pruned to eliminate duplicates Z: 8 8.688 1.862 0.174 0.807 0.857 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 9 6.593 1.996 0.364 0.612 0.750 0.625 CB 1.026 9 residues pruned to eliminate duplicates Z: 9 12.420 2.120 0.285 0.686 0.875 0.500 CB 1.553 8 residues pruned to eliminate duplicates Z: 9 13.899 1.846 0.403 0.822 1.000 0.500 N 1.435 9 residues pruned to eliminate duplicates Z: 6 8.496 2.142 0.527 0.455 0.800 0.200 N 1.521 6 residues pruned to eliminate duplicates Z: 10 7.331 2.057 0.082 0.358 0.778 0.444 CB 1.645 10 residues pruned to eliminate duplicates Z: 10 6.853 2.145 0.095 0.362 0.778 0.333 CB 1.451 10 residues pruned to eliminate duplicates Z: 10 8.219 2.181 0.064 0.356 0.889 0.444 CB 1.552 11 residues pruned to eliminate duplicates Z: 9 8.966 2.143 0.003 0.514 0.875 0.375 CB 1.663 14 residues pruned to eliminate duplicates Z: 7 7.134 1.629 0.464 0.777 0.833 0.667 CB 1.148 7 residues pruned to eliminate duplicates Z: 8 6.757 1.748 0.521 0.687 0.714 0.429 CB 1.133 8 residues pruned to eliminate duplicates Z: 11 9.794 2.026 0.280 0.452 0.900 0.400 CB 1.393 10 residues pruned to eliminate duplicates Z: 7 5.187 1.676 0.677 0.546 0.833 0.500 CB 0.865 7 residues pruned to eliminate duplicates Z: 7 4.316 1.714 0.734 0.533 0.667 0.500 CB 0.862 7 residues pruned to eliminate duplicates Z: 16 18.862 2.057 0.523 0.805 0.933 0.533 CB 1.276 13 residues pruned to eliminate duplicates Z: 15 18.674 2.137 0.487 0.870 0.929 0.643 CB 1.234 15 residues pruned to eliminate duplicates Z: 11 13.675 2.235 0.486 0.741 0.900 0.700 CB 1.165 11 residues pruned to eliminate duplicates Z: 12 14.484 2.149 0.628 0.687 0.818 0.455 CB 1.286 12 residues pruned to eliminate duplicates Z: 16 18.012 2.032 0.521 0.895 1.000 0.800 CB 1.079 16 residues pruned to eliminate duplicates Z: 11 18.334 2.086 0.506 0.849 1.000 0.700 CB 1.369 11 residues pruned to eliminate duplicates Z: 9 10.675 2.201 0.336 0.807 0.750 0.500 CB 1.309 15 residues pruned to eliminate duplicates Z: 8 12.661 2.257 0.293 0.746 0.857 0.714 CB 1.535 8 residues pruned to eliminate duplicates Z: 15 14.690 1.969 0.680 0.694 0.857 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 15 15.669 1.914 0.698 0.678 0.857 0.571 CB 1.276 15 residues pruned to eliminate duplicates Z: 13 21.485 2.107 0.883 0.810 0.833 0.583 CB 1.431 14 residues pruned to eliminate duplicates Z: 14 20.551 2.097 0.875 0.856 0.846 0.615 CB 1.263 13 residues pruned to eliminate duplicates Z: 12 16.998 2.110 0.843 0.794 0.909 0.545 CB 1.121 12 residues pruned to eliminate duplicates Z: 14 18.226 2.075 0.730 0.834 0.846 0.615 CB 1.247 14 residues pruned to eliminate duplicates Z: 12 6.181 1.916 0.177 0.458 0.727 0.091 CB 1.187 11 residues pruned to eliminate duplicates Z: 10 15.328 2.185 0.273 0.875 1.000 0.889 CB 1.336 10 residues pruned to eliminate duplicates Z: 13 12.787 1.959 0.701 0.659 0.750 0.500 CB 1.275 20 residues pruned to eliminate duplicates Z: 12 13.535 1.989 0.508 0.761 0.818 0.364 CB 1.318 12 residues pruned to eliminate duplicates Z: 12 14.579 2.093 0.522 0.541 0.909 0.455 CB 1.458 12 residues pruned to eliminate duplicates Z: 10 13.616 2.155 0.488 0.839 0.889 0.444 CB 1.188 10 residues pruned to eliminate duplicates Z: 10 8.582 2.030 0.238 0.552 0.889 0.556 N 1.217 10 residues pruned to eliminate duplicates Z: 9 12.479 2.203 0.598 0.541 0.875 0.625 CB 1.376 9 residues pruned to eliminate duplicates Z: 7 10.202 2.271 1.014 0.739 0.833 0.667 CB 0.882 7 residues pruned to eliminate duplicates Z: 9 14.583 2.307 0.334 0.905 1.000 0.875 CB 1.192 9 residues pruned to eliminate duplicates Z: 11 18.776 2.118 0.510 0.912 1.000 0.900 CB 1.315 10 residues pruned to eliminate duplicates Z: 10 24.056 2.193 0.616 0.912 1.000 0.889 CB 1.603 10 residues pruned to eliminate duplicates Z: 9 6.748 1.996 0.396 0.474 0.875 0.500 CB 1.005 9 residues pruned to eliminate duplicates Z: 11 18.835 2.158 0.492 0.915 1.000 0.900 CB 1.308 11 residues pruned to eliminate duplicates Z: 10 7.579 2.074 0.244 0.367 0.889 0.222 CB 1.270 10 residues pruned to eliminate duplicates Z: 11 8.072 1.980 0.414 0.418 0.900 0.400 CB 1.104 11 residues pruned to eliminate duplicates Z: 12 22.435 2.299 0.510 0.716 0.909 0.273 CB 1.763 12 residues pruned to eliminate duplicates Z: 8 12.654 2.414 0.432 0.539 0.714 0.429 CB 1.864 8 residues pruned to eliminate duplicates Z: 9 11.434 2.364 0.255 0.527 0.750 0.500 CB 1.769 9 residues pruned to eliminate duplicates Z: 14 16.545 2.091 0.431 0.604 0.846 0.462 CA 1.642 14 residues pruned to eliminate duplicates Z: 13 25.055 2.320 0.345 0.856 0.917 0.917 CB 1.866 13 residues pruned to eliminate duplicates Z: 10 8.613 2.212 0.236 0.524 0.889 0.444 CB 1.154 10 residues pruned to eliminate duplicates Z: 9 12.920 2.115 0.582 0.508 0.875 0.625 N 1.548 9 residues pruned to eliminate duplicates Z: 8 16.329 2.275 0.452 0.643 1.000 0.571 N 1.633 8 residues pruned to eliminate duplicates Z: 12 19.964 2.369 0.503 0.771 0.727 0.636 CB 1.828 19 residues pruned to eliminate duplicates Z: 9 10.786 1.931 0.325 0.726 0.750 0.500 O 1.622 9 residues pruned to eliminate duplicates Z: 10 7.331 1.775 0.331 0.429 0.889 0.444 CB 1.252 Z: 7 10.811 2.060 0.616 0.704 0.833 0.500 N 1.321 6 residues pruned to eliminate duplicates Z: 6 8.053 2.101 0.400 0.637 0.800 0.600 N 1.346 6 residues pruned to eliminate duplicates Z: 10 8.824 1.933 0.578 0.533 0.889 0.333 N 1.050 10 residues pruned to eliminate duplicates Z: 13 7.700 1.697 0.434 0.518 0.917 0.417 N 0.979 12 residues pruned to eliminate duplicates Z: 8 9.525 1.964 0.689 0.611 1.000 0.429 N 0.977 8 residues pruned to eliminate duplicates Z: 9 2.444 1.250 0.778 0.180 0.625 0.125 N 0.915 6 residues pruned to eliminate duplicates 177 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 17 E: 31 F: 14 G: 8 H: 7 I: 8 J: 10 K: 16 L: 17 M: 13 N: 15 CC for partial structure against native data = 12.94 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.720, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.847, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.877, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.855, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.841, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.827, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.818, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.808, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.800, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2083 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 414 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 20.063 2.209 0.734 0.744 0.750 0.625 O 1.984 B: 9 17.022 2.235 0.279 0.797 0.875 0.500 CB 1.856 9 residues pruned to eliminate duplicates C: 8 7.723 1.859 0.233 0.582 0.857 0.714 CB 1.374 D: 8 7.352 2.007 0.110 0.564 0.857 0.429 CB 1.367 E: 13 11.612 1.794 0.105 0.804 1.000 0.667 CB 1.296 13 residues pruned to eliminate duplicates F: 6 9.262 2.315 0.334 0.490 0.800 0.400 CB 1.693 8 residues pruned to eliminate duplicates G: 6 4.828 1.836 0.026 0.631 1.000 0.600 CB 1.014 6 residues pruned to eliminate duplicates H: 9 14.268 2.249 0.381 0.787 1.000 0.625 CB 1.262 I: 10 11.839 2.134 0.267 0.897 1.000 1.000 CB 1.045 10 residues pruned to eliminate duplicates J: 10 8.200 2.039 0.068 0.611 0.778 0.556 CB 1.452 K: 7 6.661 1.888 0.082 0.595 0.833 0.333 CB 1.459 L: 14 17.803 2.112 0.527 0.751 0.923 0.615 CB 1.326 10 residues pruned to eliminate duplicates M: 28 15.998 2.111 0.203 0.492 0.889 0.519 CB 1.376 N: 6 13.830 2.162 0.711 0.763 0.800 0.400 CB 1.654 O: 7 5.643 1.834 0.119 0.538 1.000 0.500 CB 1.082 P: 7 7.677 2.185 0.056 0.473 0.833 0.500 CA 1.675 Q: 6 9.160 1.972 0.219 0.657 1.000 0.800 N 1.472 13 residues pruned to eliminate duplicates R: 19 15.076 2.133 0.245 0.584 0.944 0.722 CB 1.308 19 residues pruned to eliminate duplicates S: 6 9.993 2.055 0.357 0.756 1.000 0.600 CB 1.275 6 residues pruned to eliminate duplicates T: 7 9.989 1.680 0.813 0.743 1.000 0.500 CB 1.078 7 residues pruned to eliminate duplicates U: 7 7.457 1.791 0.017 0.701 1.000 0.833 CB 1.392 5 residues pruned to eliminate duplicates V: 6 4.317 1.859 0.015 0.447 0.800 0.800 O 1.351 W: 6 6.561 1.641 0.720 0.829 1.000 0.800 CB 0.782 X: 6 6.183 1.828 0.299 0.707 1.000 0.800 CB 0.966 6 residues pruned to eliminate duplicates Y: 6 7.325 2.122 0.047 0.867 1.000 1.000 CB 1.078 6 residues pruned to eliminate duplicates Z: 9 3.242 1.580 0.377 0.473 0.750 0.250 CB 0.722 Z: 6 7.751 1.677 0.443 0.724 1.000 0.600 N 1.170 Z: 6 3.596 1.872 -0.023 0.550 0.800 0.600 CB 1.047 Z: 7 7.354 1.786 0.058 0.871 1.000 1.000 N 1.158 Z: 17 15.229 2.134 0.157 0.572 0.938 0.688 CB 1.534 17 residues pruned to eliminate duplicates Z: 6 6.968 1.973 -0.087 0.845 1.000 1.000 CB 1.286 Z: 15 15.712 2.174 0.195 0.562 1.000 0.714 CB 1.521 16 residues pruned to eliminate duplicates Z: 9 7.761 2.003 0.357 0.846 0.875 0.875 CB 0.857 9 residues pruned to eliminate duplicates Z: 8 6.566 1.671 0.257 0.610 1.000 0.571 N 1.065 7 residues pruned to eliminate duplicates 6 1.350 1.381 -0.128 0.558 0.600 0.400 N 0.790 ? Z: 9 5.069 1.875 0.141 0.317 0.750 0.375 CA 1.367 7 residues pruned to eliminate duplicates Z: 8 16.597 2.284 0.150 0.820 1.000 0.857 CB 1.810 8 residues pruned to eliminate duplicates Z: 8 6.979 1.895 0.354 0.315 0.857 0.429 CB 1.472 Z: 6 5.509 1.693 0.490 0.491 0.800 0.600 CB 1.231 Z: 7 3.167 1.843 -0.284 0.288 0.833 0.500 CB 1.493 7 residues pruned to eliminate duplicates Z: 9 3.585 1.790 0.363 0.453 0.500 0.500 CB 1.090 Z: 11 5.925 1.842 0.009 0.593 0.800 0.600 CB 1.154 6 residues pruned to eliminate duplicates Z: 15 11.457 1.768 0.369 0.755 0.929 0.500 CB 1.086 Z: 13 14.577 2.049 0.196 0.768 0.833 0.583 O 1.626 13 residues pruned to eliminate duplicates Z: 9 9.294 2.136 -0.006 0.712 1.000 0.625 CB 1.277 8 residues pruned to eliminate duplicates Z: 9 16.265 1.985 0.600 0.761 1.000 0.875 CB 1.436 24 residues pruned to eliminate duplicates Z: 8 8.985 2.059 0.313 0.528 0.857 0.714 CB 1.426 7 residues pruned to eliminate duplicates Z: 9 11.935 1.621 0.765 0.839 1.000 0.500 CB 1.102 10 residues pruned to eliminate duplicates Z: 7 6.498 1.726 0.464 0.522 1.000 0.667 CB 1.027 Z: 13 22.819 2.152 0.593 0.817 0.917 0.667 CB 1.592 13 residues pruned to eliminate duplicates Z: 7 7.283 1.962 0.062 0.538 0.833 0.667 O 1.650 7 residues pruned to eliminate duplicates Z: 7 5.333 1.919 -0.087 0.563 0.833 0.333 CB 1.402 7 residues pruned to eliminate duplicates Z: 8 2.191 1.793 -0.168 0.343 0.571 0.286 CB 1.153 Z: 19 12.354 2.151 0.004 0.601 1.000 0.667 CB 1.224 19 residues pruned to eliminate duplicates Z: 7 4.701 2.192 0.194 0.760 0.833 0.500 CB 0.699 8 residues pruned to eliminate duplicates Z: 7 4.513 2.022 0.177 0.621 1.000 0.500 CB 0.690 Z: 14 8.671 1.877 0.115 0.506 0.923 0.615 CB 1.238 11 residues pruned to eliminate duplicates Z: 10 4.307 1.543 0.677 0.496 0.444 0.333 CB 1.254 Z: 8 2.281 1.622 0.770 0.286 0.571 0.429 CB 0.668 Z: 8 4.707 2.094 -0.071 0.577 0.857 0.714 CB 0.991 Z: 6 3.675 1.834 0.431 0.684 0.800 0.600 CB 0.661 Z: 18 15.489 2.230 0.053 0.564 1.000 0.706 CB 1.504 20 residues pruned to eliminate duplicates Z: 7 5.373 1.819 0.211 0.795 1.000 0.833 CB 0.769 5 residues pruned to eliminate duplicates Z: 14 15.998 2.123 0.499 0.752 0.923 0.538 CB 1.206 14 residues pruned to eliminate duplicates Z: 11 13.258 1.992 0.932 0.672 0.800 0.500 CB 1.162 Z: 10 2.788 1.356 0.761 0.067 0.667 0.222 CB 1.029 Z: 10 5.778 1.895 -0.056 0.555 0.889 0.667 CB 1.148 Z: 11 11.872 1.942 0.317 0.832 0.900 0.800 CB 1.225 Z: 7 9.054 1.826 0.433 0.701 0.833 0.500 CB 1.411 Z: 10 9.817 1.724 0.732 0.476 0.889 0.556 N 1.263 Z: 11 9.878 1.805 0.534 0.641 1.000 0.600 CB 0.989 8 residues pruned to eliminate duplicates Z: 9 8.379 1.991 0.408 0.834 0.875 0.500 CB 0.905 Z: 9 5.526 1.667 0.211 0.629 0.875 0.500 CB 0.979 8 residues pruned to eliminate duplicates Z: 16 14.954 1.966 0.651 0.832 0.933 0.667 CB 0.957 9 residues pruned to eliminate duplicates Z: 10 6.510 1.969 0.276 0.608 0.778 0.556 CB 1.003 10 residues pruned to eliminate duplicates Z: 9 9.345 2.135 -0.074 0.838 0.875 0.875 CB 1.427 9 residues pruned to eliminate duplicates Z: 9 14.019 2.061 0.428 0.774 1.000 0.500 N 1.322 14 residues pruned to eliminate duplicates Z: 7 7.000 1.886 0.036 0.659 1.000 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 13 12.484 1.802 0.437 0.689 0.917 0.750 CB 1.277 9 residues pruned to eliminate duplicates Z: 8 4.949 1.689 0.114 0.534 1.000 0.571 CB 0.961 Z: 11 15.720 2.095 0.608 0.783 0.800 0.500 N 1.438 11 residues pruned to eliminate duplicates Z: 7 10.783 1.763 1.093 0.839 0.833 0.667 N 1.070 5 residues pruned to eliminate duplicates Z: 6 4.741 2.169 0.361 0.434 0.600 0.400 N 1.281 Z: 14 20.209 1.947 0.445 0.888 1.000 0.846 CB 1.436 15 residues pruned to eliminate duplicates Z: 10 9.305 2.165 0.214 0.632 0.889 0.556 CB 1.173 9 residues pruned to eliminate duplicates Z: 11 10.317 1.992 0.380 0.572 0.800 0.400 CB 1.384 11 residues pruned to eliminate duplicates Z: 11 13.558 2.005 0.585 0.797 0.800 0.400 N 1.300 11 residues pruned to eliminate duplicates Z: 11 12.781 2.070 0.589 0.675 0.800 0.500 CB 1.307 11 residues pruned to eliminate duplicates Z: 17 5.859 1.952 0.161 0.323 0.750 0.375 CB 1.048 17 residues pruned to eliminate duplicates Z: 6 4.881 1.992 0.348 0.462 0.600 0.400 N 1.408 6 residues pruned to eliminate duplicates Z: 6 3.990 1.719 -0.030 0.587 1.000 0.600 CB 0.984 6 residues pruned to eliminate duplicates Z: 13 13.146 1.668 0.488 0.840 1.000 0.667 CB 1.140 13 residues pruned to eliminate duplicates Z: 6 3.687 1.518 0.419 0.399 0.800 0.600 CB 1.063 Z: 7 6.303 1.887 0.011 0.581 1.000 0.333 CB 1.247 7 residues pruned to eliminate duplicates Z: 9 5.976 1.849 0.067 0.780 1.000 0.500 CB 0.837 Z: 16 9.778 1.948 0.118 0.439 0.933 0.600 CB 1.322 16 residues pruned to eliminate duplicates Z: 10 14.081 2.046 0.393 0.881 1.000 0.778 CB 1.193 10 residues pruned to eliminate duplicates Z: 28 13.193 2.010 0.131 0.420 0.889 0.519 CB 1.366 28 residues pruned to eliminate duplicates Z: 16 7.674 1.781 0.103 0.466 0.733 0.400 N 1.424 11 residues pruned to eliminate duplicates Z: 11 10.875 1.810 0.562 0.755 0.800 0.400 N 1.212 11 residues pruned to eliminate duplicates Z: 6 3.794 1.934 0.461 0.432 0.800 0.400 CB 0.806 Z: 6 2.835 1.217 0.641 0.826 0.600 0.600 CB 0.798 Z: 16 6.789 2.071 0.039 0.392 0.733 0.400 CB 1.246 16 residues pruned to eliminate duplicates Z: 6 3.134 1.350 0.924 0.248 1.000 0.400 CA 0.721 6 residues pruned to eliminate duplicates Z: 10 7.574 1.814 0.764 0.335 0.778 0.556 CB 1.214 Z: 10 4.949 1.636 0.346 0.227 0.778 0.444 CB 1.324 6 residues pruned to eliminate duplicates Z: 8 4.640 1.718 0.325 0.711 0.714 0.286 O 0.891 Z: 12 4.020 1.732 0.158 0.352 0.727 0.273 N 0.976 12 residues pruned to eliminate duplicates 6 1.298 1.390 0.210 0.452 0.800 0.600 CB 0.453 ? Z: 14 10.311 1.758 0.977 0.796 0.769 0.308 CB 0.825 8 residues pruned to eliminate duplicates Z: 12 3.518 1.776 0.115 0.384 0.909 0.273 CB 0.667 Z: 8 7.080 1.922 0.127 0.468 0.857 0.429 CB 1.489 9 residues pruned to eliminate duplicates Z: 6 4.349 1.494 0.284 0.580 0.800 0.600 CB 1.174 Z: 8 4.299 1.825 0.201 0.428 0.714 0.571 CB 1.118 Z: 28 17.283 2.059 0.260 0.506 0.926 0.481 CB 1.376 27 residues pruned to eliminate duplicates Z: 10 5.355 1.740 0.734 0.254 0.667 0.222 CB 1.177 Z: 6 4.014 1.867 0.165 0.547 0.800 0.800 N 0.985 6 residues pruned to eliminate duplicates 6 1.092 2.034 -0.062 0.100 0.800 0.400 CB 0.534 ? Z: 8 11.043 1.978 0.630 0.682 0.857 0.714 CB 1.278 7 residues pruned to eliminate duplicates Z: 19 12.301 1.993 0.224 0.563 0.889 0.556 CB 1.258 19 residues pruned to eliminate duplicates Z: 9 4.115 1.712 0.101 0.349 0.625 0.500 CB 1.454 Z: 10 10.617 1.818 0.611 0.519 0.889 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 19 15.331 2.041 0.108 0.562 1.000 0.556 CB 1.504 19 residues pruned to eliminate duplicates Z: 6 4.840 1.417 0.408 0.629 0.800 0.600 O 1.202 9 residues pruned to eliminate duplicates Z: 9 3.944 1.705 0.082 0.308 0.750 0.375 CB 1.247 Z: 12 11.663 1.841 0.530 0.556 0.909 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 7 3.445 1.554 0.591 0.247 0.833 0.333 CB 0.914 Z: 6 2.370 1.959 0.377 0.727 0.800 0.600 CB 0.401 6 residues pruned to eliminate duplicates Z: 10 3.450 1.917 0.285 0.403 0.778 0.444 CB 0.665 10 residues pruned to eliminate duplicates Z: 8 9.556 1.768 0.258 0.880 1.000 0.571 N 1.176 15 residues pruned to eliminate duplicates Z: 7 8.517 1.835 0.173 0.865 1.000 0.833 CB 1.183 9 residues pruned to eliminate duplicates 6 1.417 1.317 0.680 0.100 0.600 0.400 O 0.796 ? Z: 9 5.053 1.754 0.430 0.408 0.750 0.625 CB 1.046 7 residues pruned to eliminate duplicates Z: 11 14.482 1.915 0.783 0.727 0.800 0.700 N 1.367 11 residues pruned to eliminate duplicates Z: 6 2.461 1.585 -0.034 0.243 0.800 0.400 CB 1.209 Z: 9 9.057 2.097 0.199 0.391 0.875 0.500 CA 1.634 8 residues pruned to eliminate duplicates Z: 6 2.741 1.303 0.339 0.317 0.800 0.400 C 1.074 Using tripeptides from previous cycle as seeds Z: 10 5.786 1.806 0.132 0.513 0.778 0.556 CA 1.197 10 residues pruned to eliminate duplicates Z: 8 8.541 1.793 0.404 0.643 0.857 0.714 N 1.308 7 residues pruned to eliminate duplicates Z: 10 10.164 1.570 0.441 0.755 1.000 0.667 CB 1.194 10 residues pruned to eliminate duplicates Z: 9 14.222 1.799 0.853 0.885 0.875 0.500 N 1.245 10 residues pruned to eliminate duplicates Z: 6 13.883 1.945 1.015 0.790 0.800 0.600 CA 1.535 7 residues pruned to eliminate duplicates Z: 6 2.662 1.534 0.849 0.160 0.800 0.200 CB 0.795 6 residues pruned to eliminate duplicates Z: 7 9.538 1.888 0.142 0.811 1.000 0.833 N 1.378 7 residues pruned to eliminate duplicates Z: 8 8.440 1.944 0.191 0.491 1.000 0.714 CA 1.390 Z: 6 12.110 1.971 0.967 0.440 1.000 0.600 CA 1.485 13 residues pruned to eliminate duplicates Z: 6 7.341 2.067 0.164 0.586 1.000 0.600 N 1.256 6 residues pruned to eliminate duplicates Z: 16 14.572 1.904 0.544 0.660 0.933 0.467 CB 1.182 19 residues pruned to eliminate duplicates Z: 13 13.998 1.887 0.415 0.842 1.000 0.750 CB 1.128 13 residues pruned to eliminate duplicates Z: 13 9.626 1.997 0.178 0.530 1.000 0.667 N 1.147 14 residues pruned to eliminate duplicates Z: 12 11.680 1.940 0.900 0.818 0.909 0.636 CB 0.798 12 residues pruned to eliminate duplicates Z: 11 11.359 2.088 0.295 0.635 0.800 0.500 N 1.464 11 residues pruned to eliminate duplicates Z: 14 12.304 2.018 0.743 0.700 0.769 0.462 CB 1.051 14 residues pruned to eliminate duplicates Z: 16 14.172 1.973 0.453 0.618 0.867 0.467 CB 1.318 16 residues pruned to eliminate duplicates Z: 16 13.302 1.939 0.543 0.652 0.867 0.533 CB 1.150 16 residues pruned to eliminate duplicates Z: 15 12.801 1.956 0.558 0.681 0.786 0.429 CB 1.210 15 residues pruned to eliminate duplicates Z: 13 11.114 2.028 0.631 0.674 0.667 0.500 CB 1.239 13 residues pruned to eliminate duplicates Z: 21 10.795 1.798 0.640 0.521 0.800 0.350 CB 1.002 21 residues pruned to eliminate duplicates Z: 8 12.721 2.316 0.188 0.630 1.000 0.286 CB 1.546 8 residues pruned to eliminate duplicates Z: 9 12.623 2.237 0.254 0.651 0.875 0.625 CB 1.580 9 residues pruned to eliminate duplicates Z: 9 12.538 2.291 0.071 0.715 1.000 0.625 CB 1.487 9 residues pruned to eliminate duplicates Z: 10 12.421 2.151 0.704 0.673 0.778 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 21 16.582 2.181 0.149 0.571 1.000 0.650 CB 1.381 29 residues pruned to eliminate duplicates Z: 7 3.756 1.549 0.721 0.461 0.833 0.833 CB 0.718 7 residues pruned to eliminate duplicates Z: 24 13.064 2.169 0.112 0.358 0.870 0.391 CB 1.514 24 residues pruned to eliminate duplicates Z: 27 14.697 2.187 0.246 0.371 0.846 0.385 CB 1.435 27 residues pruned to eliminate duplicates Z: 21 11.461 2.050 0.159 0.406 0.850 0.450 CB 1.401 19 residues pruned to eliminate duplicates Z: 12 9.231 2.034 0.161 0.711 0.818 0.455 CB 1.189 14 residues pruned to eliminate duplicates Z: 13 16.932 1.949 0.538 0.781 0.917 0.500 CB 1.388 12 residues pruned to eliminate duplicates Z: 12 13.034 1.974 0.462 0.740 0.909 0.727 CB 1.208 12 residues pruned to eliminate duplicates 6 0.765 1.851 0.269 0.219 0.400 0.400 CB 0.507 ? Z: 22 13.280 2.039 0.395 0.441 0.810 0.333 CB 1.338 33 residues pruned to eliminate duplicates Z: 7 8.676 2.021 0.575 0.735 0.667 0.500 CB 1.351 Z: 13 17.532 1.821 0.636 0.766 1.000 0.667 CB 1.341 20 residues pruned to eliminate duplicates Z: 7 4.266 1.578 0.588 0.496 0.667 0.500 N 1.047 7 residues pruned to eliminate duplicates Z: 30 13.792 2.038 0.223 0.467 0.897 0.448 CB 1.185 30 residues pruned to eliminate duplicates Z: 13 13.000 1.896 0.517 0.729 0.833 0.333 N 1.273 13 residues pruned to eliminate duplicates Z: 7 5.352 1.768 0.429 0.842 0.833 0.667 N 0.773 7 residues pruned to eliminate duplicates Z: 33 16.242 1.979 0.279 0.566 0.906 0.562 CB 1.175 33 residues pruned to eliminate duplicates Z: 12 10.987 1.855 0.137 0.554 1.000 0.545 CB 1.490 10 residues pruned to eliminate duplicates Z: 13 18.812 2.155 0.474 0.769 0.917 0.750 N 1.469 16 residues pruned to eliminate duplicates Z: 10 15.525 2.127 0.422 0.659 1.000 0.556 CB 1.476 10 residues pruned to eliminate duplicates Z: 9 8.008 1.995 0.212 0.373 0.875 0.500 N 1.533 9 residues pruned to eliminate duplicates Z: 13 16.660 2.122 0.184 0.660 1.000 0.750 N 1.650 13 residues pruned to eliminate duplicates Z: 13 16.352 2.119 0.211 0.590 1.000 0.500 CB 1.687 13 residues pruned to eliminate duplicates Z: 15 16.205 1.964 0.441 0.617 1.000 0.714 N 1.370 15 residues pruned to eliminate duplicates Z: 15 13.370 1.959 0.352 0.545 0.929 0.500 N 1.390 15 residues pruned to eliminate duplicates Z: 14 15.104 2.063 0.459 0.648 0.923 0.615 N 1.313 14 residues pruned to eliminate duplicates Z: 17 15.391 1.820 0.596 0.568 0.938 0.500 CB 1.323 16 residues pruned to eliminate duplicates Z: 11 15.037 2.155 0.565 0.634 0.800 0.500 N 1.554 11 residues pruned to eliminate duplicates Z: 6 4.743 2.071 0.116 0.425 0.600 0.600 N 1.654 6 residues pruned to eliminate duplicates Z: 6 5.776 1.926 0.391 0.364 1.000 0.600 CB 1.116 5 residues pruned to eliminate duplicates Z: 9 6.521 1.666 0.066 0.591 0.875 0.500 CB 1.360 8 residues pruned to eliminate duplicates Z: 8 8.074 1.803 0.100 0.698 1.000 0.714 CA 1.284 7 residues pruned to eliminate duplicates Z: 8 11.867 1.745 0.514 0.776 1.000 0.571 N 1.331 7 residues pruned to eliminate duplicates Z: 8 7.145 1.733 0.272 0.646 0.857 0.429 N 1.248 8 residues pruned to eliminate duplicates Z: 10 8.305 2.171 0.086 0.642 0.889 0.556 CB 1.157 9 residues pruned to eliminate duplicates Z: 8 14.282 2.387 0.085 0.804 1.000 0.571 CB 1.599 10 residues pruned to eliminate duplicates Z: 7 10.655 2.230 0.251 0.850 0.833 0.833 CB 1.386 8 residues pruned to eliminate duplicates Z: 8 5.622 2.052 0.004 0.854 0.857 0.714 CB 0.888 8 residues pruned to eliminate duplicates Z: 7 9.598 2.152 -0.027 0.842 1.000 0.333 CB 1.395 7 residues pruned to eliminate duplicates Z: 7 8.929 2.221 -0.099 0.847 1.000 1.000 CB 1.352 7 residues pruned to eliminate duplicates Z: 11 8.424 2.138 0.228 0.483 0.700 0.100 CB 1.475 11 residues pruned to eliminate duplicates Z: 11 7.703 2.196 -0.007 0.486 0.800 0.300 CB 1.415 18 residues pruned to eliminate duplicates Z: 11 10.257 2.168 0.165 0.513 0.800 0.500 CB 1.585 11 residues pruned to eliminate duplicates Z: 6 8.674 2.220 -0.003 0.654 1.000 0.400 CB 1.519 6 residues pruned to eliminate duplicates Z: 11 9.198 2.169 0.080 0.399 0.900 0.200 CB 1.536 11 residues pruned to eliminate duplicates Z: 11 13.902 2.219 0.396 0.454 1.000 0.300 CB 1.487 11 residues pruned to eliminate duplicates Z: 6 5.897 1.824 0.426 0.595 0.800 0.400 CB 1.158 6 residues pruned to eliminate duplicates Z: 11 11.695 2.177 0.186 0.440 0.900 0.300 CB 1.692 11 residues pruned to eliminate duplicates Z: 8 11.435 1.950 0.555 0.816 1.000 0.571 CB 1.083 8 residues pruned to eliminate duplicates Z: 10 7.792 2.093 0.378 0.762 1.000 0.889 CB 0.713 10 residues pruned to eliminate duplicates Z: 12 12.992 2.118 0.515 0.744 0.909 0.636 CB 1.080 11 residues pruned to eliminate duplicates Z: 16 16.483 1.990 0.704 0.853 0.933 0.600 CB 0.994 16 residues pruned to eliminate duplicates Z: 11 12.318 1.726 0.482 0.784 1.000 0.800 CB 1.186 11 residues pruned to eliminate duplicates Z: 13 7.966 2.003 0.353 0.606 0.750 0.500 CB 1.023 13 residues pruned to eliminate duplicates Z: 10 14.974 2.158 0.475 0.835 1.000 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 11 13.596 2.126 0.509 0.735 0.900 0.800 CB 1.206 11 residues pruned to eliminate duplicates Z: 17 13.062 1.843 0.547 0.683 0.812 0.688 CB 1.191 17 residues pruned to eliminate duplicates Z: 16 13.012 1.897 0.559 0.728 0.800 0.467 CB 1.156 16 residues pruned to eliminate duplicates Z: 16 21.126 2.011 0.886 0.796 0.933 0.667 CB 1.188 16 residues pruned to eliminate duplicates Z: 15 20.587 2.009 0.898 0.800 0.929 0.429 CB 1.195 15 residues pruned to eliminate duplicates Z: 14 19.011 1.998 0.791 0.853 0.923 0.538 CB 1.180 14 residues pruned to eliminate duplicates Z: 7 4.162 1.388 0.789 0.456 0.833 0.500 CB 0.859 7 residues pruned to eliminate duplicates Z: 12 16.286 2.225 0.649 0.622 0.818 0.545 CB 1.457 15 residues pruned to eliminate duplicates Z: 12 14.367 2.070 0.467 0.704 0.909 0.364 CB 1.304 11 residues pruned to eliminate duplicates Z: 7 12.325 2.131 0.379 0.762 0.833 0.333 CB 1.627 8 residues pruned to eliminate duplicates Z: 9 16.248 2.161 0.510 0.836 1.000 0.625 CB 1.318 9 residues pruned to eliminate duplicates Z: 13 14.157 2.180 0.572 0.594 0.917 0.667 CB 1.190 13 residues pruned to eliminate duplicates Z: 9 16.322 2.230 0.591 0.646 1.000 0.875 CB 1.419 9 residues pruned to eliminate duplicates Z: 13 14.675 2.144 0.683 0.599 0.833 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 8 9.169 2.146 0.676 0.439 0.857 0.429 CB 1.197 8 residues pruned to eliminate duplicates Z: 9 7.211 2.108 0.865 0.501 0.750 0.625 CB 0.864 9 residues pruned to eliminate duplicates Z: 14 9.836 2.038 0.391 0.544 0.769 0.769 CB 1.198 14 residues pruned to eliminate duplicates Z: 10 11.261 2.044 0.447 0.772 0.889 0.667 CB 1.122 10 residues pruned to eliminate duplicates Z: 11 12.318 2.194 0.434 0.871 0.800 0.600 CB 1.129 11 residues pruned to eliminate duplicates Z: 14 6.072 1.837 0.456 0.417 0.692 0.308 CB 0.992 12 residues pruned to eliminate duplicates Z: 9 18.280 2.293 0.198 0.783 1.000 0.625 N 1.834 9 residues pruned to eliminate duplicates Z: 7 5.053 2.092 0.189 0.316 0.667 0.333 CB 1.524 7 residues pruned to eliminate duplicates Z: 9 14.309 2.245 0.393 0.661 0.750 0.625 N 1.857 9 residues pruned to eliminate duplicates Z: 10 13.815 2.208 0.351 0.539 0.889 0.667 CA 1.672 10 residues pruned to eliminate duplicates Z: 8 14.219 2.379 0.376 0.594 0.857 0.714 CB 1.750 8 residues pruned to eliminate duplicates Z: 12 25.700 2.258 0.604 0.756 0.909 0.636 N 1.874 12 residues pruned to eliminate duplicates Z: 12 17.042 2.209 0.593 0.687 0.636 0.545 N 1.933 12 residues pruned to eliminate duplicates Z: 9 5.777 2.126 0.291 0.531 0.500 0.250 N 1.444 Z: 14 20.539 2.109 0.395 0.860 0.846 0.615 CB 1.682 23 residues pruned to eliminate duplicates Z: 12 10.390 1.998 0.415 0.370 0.818 0.364 CB 1.557 10 residues pruned to eliminate duplicates Z: 6 9.321 2.021 0.344 0.742 1.000 0.600 N 1.235 6 residues pruned to eliminate duplicates Z: 6 9.239 2.090 0.242 0.690 1.000 0.600 N 1.337 6 residues pruned to eliminate duplicates Z: 8 10.590 1.890 0.742 0.662 0.857 0.714 N 1.221 7 residues pruned to eliminate duplicates Z: 9 8.186 1.863 0.588 0.798 0.750 0.625 N 1.005 9 residues pruned to eliminate duplicates Z: 13 10.952 1.847 0.656 0.347 0.833 0.500 CB 1.465 18 residues pruned to eliminate duplicates Z: 10 8.752 1.684 0.887 0.601 0.778 0.333 CB 1.073 10 residues pruned to eliminate duplicates Z: 21 13.531 1.911 0.435 0.401 0.900 0.450 CB 1.360 26 residues pruned to eliminate duplicates Z: 14 12.281 1.948 0.451 0.524 1.000 0.462 CB 1.178 14 residues pruned to eliminate duplicates Z: 7 4.364 1.622 0.409 0.166 0.833 0.000 CA 1.405 7 residues pruned to eliminate duplicates Z: 12 7.070 1.766 0.306 0.262 0.909 0.364 CB 1.334 12 residues pruned to eliminate duplicates Z: 16 6.788 1.576 0.510 0.334 0.800 0.267 CB 1.104 16 residues pruned to eliminate duplicates Z: 13 4.882 1.656 0.319 0.256 0.667 0.250 CA 1.279 13 residues pruned to eliminate duplicates Z: 11 3.638 1.674 0.193 0.217 0.800 0.200 CB 1.004 11 residues pruned to eliminate duplicates 184 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 8 D: 15 E: 33 F: 14 G: 7 H: 9 I: 11 J: 16 K: 17 L: 15 M: 15 N: 9 CC for partial structure against native data = 14.34 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.724, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.828, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.864, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.845, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.831, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.819, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.810, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.795, Connect. = 0.798 for dens.mod. cycle 9 = 0.300, Contrast = 0.789, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2028 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 412 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.095 2.039 0.336 0.515 0.857 0.571 CB 1.131 B: 6 3.869 2.066 -0.250 0.542 1.000 0.400 CB 1.072 C: 11 20.708 2.095 0.448 0.870 0.900 0.700 CB 1.751 D: 7 6.595 1.881 -0.061 0.647 1.000 0.833 CB 1.329 E: 9 4.112 1.970 -0.104 0.273 0.750 0.375 CB 1.422 F: 6 17.785 2.240 0.812 0.646 1.000 0.400 CB 1.710 G: 13 15.586 1.912 0.383 0.729 0.833 0.667 CB 1.662 13 residues pruned to eliminate duplicates H: 10 11.223 2.091 0.559 0.823 0.889 0.333 CB 0.976 I: 6 10.601 2.229 0.412 0.707 1.000 0.800 CB 1.249 J: 28 16.047 2.082 0.168 0.459 0.926 0.407 CB 1.431 6 residues pruned to eliminate duplicates K: 7 6.015 1.927 -0.183 0.563 1.000 0.500 N 1.468 L: 8 7.483 2.234 -0.025 0.598 0.714 0.429 CA 1.655 17 residues pruned to eliminate duplicates M: 10 9.023 1.914 0.597 0.494 0.667 0.444 CB 1.484 N: 6 6.318 2.098 -0.255 0.684 1.000 0.800 CB 1.526 O: 6 3.130 2.198 -0.295 0.494 0.600 0.400 CB 1.514 P: 6 9.072 1.943 0.262 0.744 1.000 0.800 CB 1.330 6 residues pruned to eliminate duplicates Q: 8 15.263 2.111 0.259 0.879 0.857 0.857 N 1.837 8 residues pruned to eliminate duplicates R: 8 7.103 1.903 0.126 0.647 0.857 0.714 CB 1.274 S: 10 11.668 2.041 0.223 0.711 0.889 0.667 N 1.448 10 residues pruned to eliminate duplicates T: 7 5.468 1.832 0.548 0.388 0.667 0.500 CB 1.329 U: 9 5.850 1.837 0.519 0.391 1.000 0.250 CB 0.832 7 residues pruned to eliminate duplicates V: 7 9.277 2.064 0.546 0.674 0.667 0.500 N 1.517 7 residues pruned to eliminate duplicates W: 8 12.718 2.389 0.239 0.816 0.857 0.714 CB 1.440 8 residues pruned to eliminate duplicates X: 7 9.424 1.968 0.180 0.610 0.833 0.667 N 1.791 7 residues pruned to eliminate duplicates Y: 6 8.399 1.953 0.720 0.817 1.000 0.600 CB 0.849 Z: 9 5.023 2.076 0.060 0.280 0.875 0.250 CB 1.183 Z: 7 5.196 2.023 0.098 0.481 0.667 0.500 CB 1.461 Z: 10 4.291 1.691 0.292 0.354 0.667 0.222 CB 1.150 9 residues pruned to eliminate duplicates Z: 28 16.940 2.154 0.177 0.474 0.889 0.444 CB 1.485 28 residues pruned to eliminate duplicates Z: 14 15.165 2.035 0.528 0.605 0.846 0.308 CB 1.446 10 residues pruned to eliminate duplicates Z: 8 7.760 2.118 0.417 0.341 0.857 0.714 CB 1.356 Z: 11 7.897 1.831 0.132 0.302 0.900 0.500 C 1.670 Z: 13 18.096 2.047 0.246 0.863 1.000 0.833 CB 1.502 12 residues pruned to eliminate duplicates Z: 10 7.417 1.973 0.153 0.645 0.778 0.556 CB 1.221 Z: 16 5.992 1.855 0.454 0.326 0.533 0.267 CB 1.303 Z: 7 2.040 1.658 0.126 0.107 0.667 0.500 N 1.103 Z: 6 7.472 1.779 0.645 0.541 0.800 0.600 O 1.370 Z: 21 9.931 2.041 0.298 0.443 0.750 0.500 CB 1.185 21 residues pruned to eliminate duplicates Z: 6 6.337 1.761 0.414 0.538 0.800 0.600 CB 1.371 Z: 13 20.162 2.231 0.741 0.835 0.917 0.667 CB 1.225 14 residues pruned to eliminate duplicates Z: 8 10.443 1.790 0.360 0.820 0.857 0.714 CB 1.433 Z: 19 12.854 2.167 0.257 0.498 0.889 0.667 CB 1.253 19 residues pruned to eliminate duplicates Z: 14 17.684 2.146 0.474 0.815 1.000 0.385 CB 1.179 14 residues pruned to eliminate duplicates Z: 6 8.613 2.246 0.453 0.406 0.800 0.600 CA 1.629 Z: 10 14.577 2.123 0.901 0.883 1.000 0.889 CB 0.871 9 residues pruned to eliminate duplicates Z: 6 3.533 1.723 0.353 0.483 0.600 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 16 16.313 2.108 0.259 0.553 0.933 0.733 CB 1.613 16 residues pruned to eliminate duplicates Z: 6 11.093 1.911 0.424 0.756 1.000 0.800 CB 1.451 6 residues pruned to eliminate duplicates Z: 8 7.272 1.684 0.522 0.603 1.000 0.714 CB 0.972 7 residues pruned to eliminate duplicates Z: 14 10.442 2.206 0.138 0.239 0.923 0.308 CB 1.691 14 residues pruned to eliminate duplicates Z: 10 9.635 1.943 0.504 0.403 0.889 0.778 CB 1.370 10 residues pruned to eliminate duplicates Z: 13 24.186 2.090 0.502 0.888 0.917 0.917 CB 1.749 12 residues pruned to eliminate duplicates Z: 9 3.873 1.937 0.283 0.572 0.625 0.250 CB 0.822 9 residues pruned to eliminate duplicates Z: 7 8.635 1.989 0.425 0.748 1.000 0.333 CB 0.997 Z: 10 11.558 2.108 0.116 0.564 0.889 0.444 CB 1.730 10 residues pruned to eliminate duplicates Z: 19 12.263 2.144 0.284 0.544 0.833 0.444 CB 1.206 19 residues pruned to eliminate duplicates Z: 6 4.460 1.608 0.731 0.509 0.600 0.400 CB 1.183 Z: 10 11.448 1.981 0.381 0.808 1.000 0.778 CB 1.066 10 residues pruned to eliminate duplicates Z: 11 14.512 1.951 0.092 0.857 1.000 0.700 CB 1.587 8 residues pruned to eliminate duplicates Z: 11 10.427 1.939 0.149 0.833 0.900 0.700 CB 1.235 11 residues pruned to eliminate duplicates Z: 7 3.557 1.914 0.204 0.589 0.833 0.500 CB 0.695 7 residues pruned to eliminate duplicates Z: 11 9.294 1.919 0.590 0.365 0.800 0.300 CB 1.392 Z: 8 10.347 2.219 0.217 0.542 0.857 0.286 CB 1.622 8 residues pruned to eliminate duplicates Z: 12 8.319 1.473 0.722 0.695 0.818 0.636 CB 1.011 Z: 10 12.322 2.083 0.434 0.634 1.000 0.667 CB 1.212 10 residues pruned to eliminate duplicates Z: 9 8.004 1.917 0.278 0.821 0.625 0.375 CA 1.400 8 residues pruned to eliminate duplicates Z: 7 9.292 1.839 0.366 0.755 1.000 0.667 CB 1.203 7 residues pruned to eliminate duplicates Z: 10 15.084 1.991 0.527 0.724 1.000 0.667 N 1.351 Z: 7 8.713 2.117 0.100 0.686 0.833 0.833 N 1.545 7 residues pruned to eliminate duplicates Z: 7 12.295 1.869 0.807 0.749 1.000 0.833 N 1.190 7 residues pruned to eliminate duplicates Z: 18 14.630 2.053 0.252 0.502 1.000 0.647 CB 1.378 18 residues pruned to eliminate duplicates Z: 9 14.556 1.951 0.430 0.737 1.000 0.500 CB 1.491 9 residues pruned to eliminate duplicates Z: 8 7.356 2.144 -0.158 0.570 0.857 0.429 CB 1.678 Z: 7 5.578 2.065 0.018 0.591 1.000 0.667 CB 0.993 6 residues pruned to eliminate duplicates Z: 8 7.807 2.038 0.027 0.526 0.857 0.429 CA 1.604 Z: 6 7.604 2.137 -0.005 0.498 1.000 0.800 CB 1.602 Z: 6 2.484 1.685 -0.266 0.287 0.800 0.400 C 1.427 4 residues pruned to eliminate duplicates Z: 14 16.793 2.224 0.325 0.497 0.923 0.308 N 1.717 14 residues pruned to eliminate duplicates Z: 13 5.644 1.756 0.839 0.109 0.583 0.333 CB 1.420 Z: 10 8.475 1.891 0.433 0.372 0.889 0.333 CB 1.345 Z: 9 14.624 2.038 0.300 0.725 1.000 0.625 CB 1.594 9 residues pruned to eliminate duplicates Z: 10 5.846 1.405 0.299 0.636 0.778 0.556 N 1.209 7 residues pruned to eliminate duplicates Z: 7 2.458 1.755 -0.251 0.511 0.833 0.333 CB 0.907 Z: 8 7.554 1.893 0.334 0.706 0.714 0.571 CB 1.311 17 residues pruned to eliminate duplicates Z: 7 7.243 1.905 0.174 0.535 0.833 0.667 CB 1.533 Z: 15 7.583 1.638 0.575 0.759 0.857 0.714 CB 0.728 13 residues pruned to eliminate duplicates Z: 7 6.812 1.806 0.289 0.551 0.833 0.500 CB 1.364 Z: 11 7.573 1.868 0.296 0.710 0.600 0.400 N 1.363 11 residues pruned to eliminate duplicates Z: 16 7.119 2.003 0.189 0.353 0.667 0.400 CB 1.357 16 residues pruned to eliminate duplicates Z: 6 7.942 1.959 0.514 0.711 1.000 0.800 CB 0.988 6 residues pruned to eliminate duplicates Z: 6 2.625 2.051 0.062 0.722 1.000 0.600 CB 0.441 Z: 11 12.046 1.910 0.735 0.836 0.900 0.600 CB 0.956 Z: 11 11.270 1.856 0.091 0.723 0.900 0.300 CB 1.598 11 residues pruned to eliminate duplicates Z: 9 10.514 2.025 0.668 0.488 0.750 0.500 CB 1.486 8 residues pruned to eliminate duplicates Z: 13 10.319 1.823 0.288 0.743 0.917 0.500 CB 1.113 13 residues pruned to eliminate duplicates Z: 27 18.473 2.225 0.220 0.534 0.923 0.731 CB 1.398 27 residues pruned to eliminate duplicates Z: 9 5.065 1.894 0.153 0.437 0.750 0.375 CB 1.167 Z: 11 11.803 2.057 0.074 0.780 0.900 0.700 CB 1.467 11 residues pruned to eliminate duplicates Z: 18 6.762 1.805 0.289 0.328 0.824 0.412 CB 1.034 18 residues pruned to eliminate duplicates Z: 12 10.929 2.016 0.536 0.429 0.818 0.364 CB 1.399 10 residues pruned to eliminate duplicates Z: 11 16.584 1.982 0.689 0.750 0.900 0.600 CB 1.392 12 residues pruned to eliminate duplicates Z: 7 5.859 1.532 0.493 0.579 0.833 0.667 N 1.164 6 residues pruned to eliminate duplicates Z: 10 12.603 1.804 0.871 0.646 0.778 0.333 N 1.396 10 residues pruned to eliminate duplicates Z: 6 4.572 2.054 0.173 0.703 1.000 0.400 CB 0.706 Z: 10 5.396 1.872 0.568 0.875 1.000 0.778 CB 0.446 Z: 9 9.804 1.954 0.736 0.646 0.875 0.625 CB 1.019 9 residues pruned to eliminate duplicates Z: 7 2.729 1.718 -0.121 0.472 1.000 0.333 CB 0.759 7 residues pruned to eliminate duplicates Z: 8 7.555 1.559 0.974 0.775 0.857 0.429 CB 0.849 6 residues pruned to eliminate duplicates Z: 7 5.357 1.858 0.128 0.400 1.000 0.500 CB 1.160 7 residues pruned to eliminate duplicates Z: 6 3.455 1.527 0.484 0.335 0.800 0.600 CB 1.020 Z: 15 13.040 1.864 0.426 0.722 0.786 0.786 CB 1.366 15 residues pruned to eliminate duplicates Z: 8 6.732 1.965 0.166 0.608 0.857 0.571 CB 1.169 5 residues pruned to eliminate duplicates Z: 7 8.039 1.906 0.679 0.722 1.000 0.833 CB 0.839 7 residues pruned to eliminate duplicates Z: 8 3.793 1.913 -0.057 0.819 1.000 0.571 CB 0.603 12 residues pruned to eliminate duplicates Z: 6 7.801 2.178 0.105 0.550 0.800 0.600 CB 1.726 6 residues pruned to eliminate duplicates Z: 13 12.783 1.798 0.630 0.754 0.917 0.583 CB 1.096 8 residues pruned to eliminate duplicates Z: 6 8.260 1.838 0.550 0.579 1.000 0.800 CA 1.202 Z: 8 7.852 2.024 0.360 0.488 0.714 0.571 CA 1.527 8 residues pruned to eliminate duplicates Z: 11 11.218 1.863 0.473 0.795 0.800 0.600 CB 1.248 11 residues pruned to eliminate duplicates Z: 6 6.246 1.927 0.030 0.721 0.800 0.600 CB 1.441 Z: 20 15.296 2.117 0.330 0.475 0.842 0.526 CB 1.518 20 residues pruned to eliminate duplicates Z: 16 13.005 1.875 0.674 0.831 0.867 0.533 CB 0.928 16 residues pruned to eliminate duplicates Z: 7 3.747 1.736 0.261 0.549 0.833 0.333 CB 0.799 Z: 16 5.522 1.784 0.350 0.283 0.667 0.400 CB 1.133 Z: 15 13.510 1.831 0.445 0.898 1.000 0.929 CB 0.977 13 residues pruned to eliminate duplicates Z: 6 5.696 1.616 0.557 0.850 1.000 0.800 CB 0.750 6 residues pruned to eliminate duplicates Z: 12 8.133 1.871 0.550 0.530 0.909 0.455 CB 0.903 12 residues pruned to eliminate duplicates Z: 8 2.046 1.477 0.287 0.322 0.714 0.429 CB 0.693 Z: 6 7.803 1.723 0.452 0.707 1.000 0.800 C 1.156 Z: 13 13.178 2.041 0.480 0.467 1.000 0.417 CB 1.302 13 residues pruned to eliminate duplicates Z: 8 11.527 1.991 0.436 0.663 1.000 0.286 CB 1.311 8 residues pruned to eliminate duplicates Z: 26 20.586 2.251 0.251 0.450 0.960 0.480 CB 1.602 27 residues pruned to eliminate duplicates Z: 8 7.289 1.914 0.772 0.614 0.714 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 10 6.362 2.005 0.371 0.469 0.556 0.333 CB 1.434 10 residues pruned to eliminate duplicates Z: 27 17.268 2.181 0.333 0.473 0.885 0.538 CB 1.353 26 residues pruned to eliminate duplicates Z: 10 3.900 1.641 0.462 0.542 0.667 0.333 CB 0.780 Z: 7 6.303 1.847 0.234 0.820 1.000 0.833 CB 0.855 7 residues pruned to eliminate duplicates Z: 13 7.639 1.914 0.401 0.503 0.750 0.500 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 2.985 1.497 0.330 0.203 1.000 0.600 O 0.954 6 residues pruned to eliminate duplicates Z: 8 4.008 1.886 0.587 0.318 0.571 0.571 CB 1.082 Z: 10 9.645 1.882 0.444 0.362 1.000 0.333 CA 1.373 10 residues pruned to eliminate duplicates Z: 6 3.642 1.622 0.282 0.483 1.000 0.400 CB 0.797 Z: 6 2.319 1.454 0.887 0.446 0.600 0.600 CB 0.666 Z: 8 2.453 1.455 -0.086 0.670 0.714 0.429 CB 0.834 8 residues pruned to eliminate duplicates Z: 10 8.690 1.991 0.413 0.433 0.778 0.333 CB 1.419 10 residues pruned to eliminate duplicates Z: 6 3.250 1.838 0.056 0.241 1.000 0.400 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 2.632 1.084 0.064 0.838 1.000 1.000 CA 0.763 Z: 7 3.550 2.007 -0.078 0.253 0.667 0.333 CB 1.560 Z: 9 9.822 2.080 0.412 0.445 0.875 0.375 N 1.429 9 residues pruned to eliminate duplicates Z: 21 8.887 1.728 0.350 0.497 0.750 0.600 CB 1.139 21 residues pruned to eliminate duplicates Z: 18 13.903 2.308 0.156 0.479 0.882 0.353 CB 1.463 18 residues pruned to eliminate duplicates Z: 13 8.250 2.069 -0.114 0.557 0.833 0.583 CB 1.474 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 10.575 1.891 0.608 0.662 0.750 0.375 CA 1.411 9 residues pruned to eliminate duplicates Z: 10 14.340 1.838 0.897 0.718 0.889 0.333 CA 1.267 10 residues pruned to eliminate duplicates Z: 10 9.402 1.830 0.848 0.831 0.667 0.222 CB 1.045 10 residues pruned to eliminate duplicates Z: 9 13.616 1.982 0.841 0.895 0.750 0.500 CB 1.261 9 residues pruned to eliminate duplicates Z: 11 11.841 1.884 0.709 0.829 0.700 0.400 N 1.251 9 residues pruned to eliminate duplicates Z: 6 5.909 1.665 0.233 0.398 1.000 0.600 CA 1.433 6 residues pruned to eliminate duplicates Z: 7 16.314 2.144 0.593 0.611 1.000 0.500 N 1.755 8 residues pruned to eliminate duplicates Z: 7 10.145 2.012 0.665 0.547 0.833 0.500 CA 1.418 Z: 8 5.998 2.096 0.039 0.411 0.857 0.571 CB 1.333 8 residues pruned to eliminate duplicates Z: 13 13.180 2.042 0.326 0.693 0.917 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 8 10.920 2.036 0.574 0.737 0.857 0.429 CB 1.215 8 residues pruned to eliminate duplicates Z: 16 12.201 1.894 0.381 0.560 0.933 0.533 CB 1.217 16 residues pruned to eliminate duplicates Z: 11 6.086 1.929 0.145 0.462 0.700 0.200 CB 1.294 11 residues pruned to eliminate duplicates Z: 12 6.777 1.878 0.156 0.469 0.818 0.364 CB 1.188 12 residues pruned to eliminate duplicates Z: 12 10.740 1.973 0.416 0.541 0.818 0.455 CB 1.360 12 residues pruned to eliminate duplicates Z: 10 12.080 2.073 0.508 0.621 1.000 0.556 CB 1.149 10 residues pruned to eliminate duplicates Z: 13 9.541 1.965 0.444 0.677 1.000 0.583 CB 0.824 13 residues pruned to eliminate duplicates Z: 8 5.299 1.849 1.094 0.853 1.000 0.571 CB 0.382 8 residues pruned to eliminate duplicates Z: 16 8.489 1.846 0.607 0.495 0.733 0.467 CB 1.013 16 residues pruned to eliminate duplicates Z: 15 12.797 1.923 0.657 0.688 0.929 0.429 CB 0.973 15 residues pruned to eliminate duplicates Z: 6 3.215 1.482 0.293 0.416 0.800 0.600 O 1.024 9 1.990 1.415 0.099 0.360 0.625 0.375 O 0.842 ? Z: 6 4.337 2.008 0.361 0.260 0.600 0.000 O 1.558 Z: 6 4.952 2.147 0.537 0.100 0.800 0.200 CB 1.398 6 residues pruned to eliminate duplicates Z: 26 18.016 2.314 0.217 0.434 0.920 0.480 CB 1.489 26 residues pruned to eliminate duplicates Z: 23 18.578 2.396 0.196 0.442 0.955 0.500 CB 1.538 23 residues pruned to eliminate duplicates Z: 22 19.584 2.321 0.198 0.444 0.952 0.524 CB 1.710 22 residues pruned to eliminate duplicates Z: 9 6.109 1.967 0.568 0.218 0.750 0.250 CA 1.301 9 residues pruned to eliminate duplicates Z: 26 15.909 2.266 0.298 0.434 0.720 0.360 CB 1.608 26 residues pruned to eliminate duplicates Z: 29 17.245 2.197 0.324 0.335 0.857 0.286 CB 1.564 50 residues pruned to eliminate duplicates Z: 6 5.657 2.227 0.099 0.520 0.800 0.000 CB 1.266 6 residues pruned to eliminate duplicates Z: 27 20.291 2.238 0.228 0.476 1.000 0.462 CB 1.485 27 residues pruned to eliminate duplicates Z: 10 11.264 1.869 0.510 0.587 0.778 0.222 CB 1.574 10 residues pruned to eliminate duplicates Z: 10 14.934 2.034 0.607 0.563 0.889 0.222 N 1.611 12 residues pruned to eliminate duplicates Z: 11 17.286 1.975 0.300 0.810 1.000 0.600 CB 1.624 9 residues pruned to eliminate duplicates Z: 11 12.612 1.906 0.317 0.714 0.900 0.600 CB 1.453 11 residues pruned to eliminate duplicates Z: 6 9.792 1.941 0.375 0.691 1.000 1.000 N 1.378 6 residues pruned to eliminate duplicates Z: 8 8.720 2.181 0.530 0.743 0.571 0.429 N 1.391 8 residues pruned to eliminate duplicates Z: 29 20.840 2.181 0.228 0.516 0.893 0.536 CB 1.621 30 residues pruned to eliminate duplicates Z: 14 10.880 1.918 0.164 0.705 0.846 0.615 CB 1.326 14 residues pruned to eliminate duplicates Z: 8 7.250 1.850 0.808 0.578 0.714 0.714 N 1.064 8 residues pruned to eliminate duplicates Z: 12 12.845 1.987 0.441 0.485 0.909 0.545 CB 1.510 17 residues pruned to eliminate duplicates Z: 13 13.653 2.076 0.312 0.690 0.833 0.750 N 1.459 15 residues pruned to eliminate duplicates Z: 9 12.705 2.018 0.318 0.604 1.000 0.750 N 1.530 9 residues pruned to eliminate duplicates Z: 11 9.946 2.065 0.117 0.442 0.900 0.600 CB 1.608 11 residues pruned to eliminate duplicates Z: 12 13.829 2.042 0.462 0.523 0.909 0.455 N 1.502 12 residues pruned to eliminate duplicates Z: 14 16.703 2.058 0.378 0.617 0.923 0.615 CB 1.584 12 residues pruned to eliminate duplicates Z: 10 13.199 2.046 0.444 0.810 0.778 0.556 CB 1.461 10 residues pruned to eliminate duplicates Z: 13 13.030 2.002 0.389 0.542 0.917 0.417 CB 1.417 13 residues pruned to eliminate duplicates Z: 15 14.287 2.074 0.296 0.683 0.786 0.571 N 1.528 15 residues pruned to eliminate duplicates Z: 15 15.430 2.095 0.286 0.609 0.857 0.643 CB 1.610 15 residues pruned to eliminate duplicates Z: 11 14.258 2.051 0.562 0.699 0.900 0.500 N 1.305 11 residues pruned to eliminate duplicates Z: 15 16.642 2.088 0.512 0.564 0.786 0.571 N 1.686 15 residues pruned to eliminate duplicates Z: 7 6.364 2.094 0.161 0.470 0.833 0.833 CB 1.322 5 residues pruned to eliminate duplicates Z: 7 6.405 1.572 0.623 0.458 1.000 0.833 CB 1.070 7 residues pruned to eliminate duplicates Z: 7 7.176 2.088 0.304 0.339 0.833 0.667 CA 1.539 7 residues pruned to eliminate duplicates Z: 8 7.724 1.749 0.153 0.767 1.000 0.714 CB 1.143 Z: 9 5.821 1.611 0.305 0.699 0.875 0.250 CB 0.933 9 residues pruned to eliminate duplicates Z: 9 8.672 1.729 0.443 0.520 0.875 0.500 CA 1.377 14 residues pruned to eliminate duplicates Z: 8 10.845 1.689 0.913 0.580 1.000 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 10 7.236 1.734 0.488 0.504 0.778 0.444 CB 1.196 10 residues pruned to eliminate duplicates Z: 8 6.958 1.664 0.779 0.521 0.857 0.429 CB 1.015 8 residues pruned to eliminate duplicates Z: 11 13.957 2.305 0.319 0.452 0.900 0.500 CB 1.695 14 residues pruned to eliminate duplicates Z: 6 5.146 2.023 0.287 0.232 0.800 0.400 O 1.508 6 residues pruned to eliminate duplicates Z: 6 6.146 2.288 0.107 0.485 1.000 0.200 CB 1.102 7 residues pruned to eliminate duplicates Z: 9 14.728 2.432 0.173 0.599 1.000 0.750 CB 1.661 9 residues pruned to eliminate duplicates Z: 11 13.259 2.316 0.354 0.398 0.800 0.400 CB 1.862 11 residues pruned to eliminate duplicates Z: 11 14.103 2.356 0.248 0.414 0.900 0.700 CB 1.844 11 residues pruned to eliminate duplicates Z: 11 12.715 2.318 0.188 0.420 0.900 0.400 CB 1.763 10 residues pruned to eliminate duplicates Z: 9 7.982 1.928 0.570 0.696 0.750 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 8 11.166 1.972 0.383 0.611 1.000 0.714 CB 1.392 8 residues pruned to eliminate duplicates Z: 11 15.777 1.935 0.692 0.865 0.900 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 6 9.035 1.864 0.690 0.658 1.000 0.800 CB 1.108 6 residues pruned to eliminate duplicates Z: 7 8.461 1.914 0.681 0.653 1.000 0.833 CB 0.931 6 residues pruned to eliminate duplicates Z: 15 15.798 1.781 0.841 0.858 0.929 0.857 CB 1.021 15 residues pruned to eliminate duplicates Z: 10 13.094 2.035 0.710 0.718 0.889 0.667 CB 1.158 11 residues pruned to eliminate duplicates Z: 12 16.463 2.039 0.643 0.830 1.000 0.909 CB 1.114 12 residues pruned to eliminate duplicates Z: 12 15.938 2.119 0.834 0.681 1.000 0.636 CB 1.047 12 residues pruned to eliminate duplicates Z: 16 12.108 1.934 0.759 0.582 0.800 0.533 CB 1.062 15 residues pruned to eliminate duplicates Z: 16 20.675 1.939 0.984 0.810 0.933 0.667 CB 1.135 16 residues pruned to eliminate duplicates Z: 14 19.038 1.903 0.798 0.829 1.000 0.615 CB 1.162 14 residues pruned to eliminate duplicates Z: 15 18.453 1.898 0.918 0.772 0.929 0.571 CB 1.147 15 residues pruned to eliminate duplicates Z: 16 16.484 1.886 0.876 0.755 0.867 0.667 CB 1.107 16 residues pruned to eliminate duplicates Z: 7 5.087 1.782 1.084 0.245 0.500 0.333 CA 1.501 7 residues pruned to eliminate duplicates Z: 13 18.697 2.260 0.655 0.686 0.917 0.417 CB 1.327 13 residues pruned to eliminate duplicates Z: 7 15.769 2.231 0.551 0.842 1.000 0.333 CB 1.387 7 residues pruned to eliminate duplicates Z: 9 7.966 2.022 0.333 0.502 0.875 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 12 15.486 2.157 0.396 0.664 0.909 0.636 CB 1.466 12 residues pruned to eliminate duplicates Z: 12 12.655 2.091 0.714 0.657 0.818 0.364 CB 1.124 12 residues pruned to eliminate duplicates Z: 13 12.868 2.215 0.621 0.611 0.833 0.417 CB 1.118 13 residues pruned to eliminate duplicates Z: 10 15.790 2.069 0.512 0.747 1.000 0.778 CB 1.349 10 residues pruned to eliminate duplicates Z: 14 17.927 2.237 0.692 0.837 0.923 0.615 CB 1.065 14 residues pruned to eliminate duplicates Z: 12 16.577 2.060 0.436 0.843 1.000 0.727 CB 1.259 10 residues pruned to eliminate duplicates Z: 11 17.211 2.119 0.709 0.848 1.000 0.500 CB 1.115 11 residues pruned to eliminate duplicates Z: 6 8.462 2.003 0.366 0.660 0.800 0.400 N 1.490 6 residues pruned to eliminate duplicates Z: 9 10.649 2.294 0.345 0.777 0.875 0.625 CB 1.092 9 residues pruned to eliminate duplicates Z: 11 9.613 2.168 0.442 0.377 0.800 0.500 CB 1.386 11 residues pruned to eliminate duplicates Z: 11 15.362 2.124 0.638 0.808 1.000 0.500 CB 1.068 11 residues pruned to eliminate duplicates Z: 8 4.585 1.977 0.343 0.485 0.857 0.429 CB 0.773 8 residues pruned to eliminate duplicates Z: 8 22.435 2.275 0.357 0.846 1.000 0.857 N 2.041 8 residues pruned to eliminate duplicates Z: 12 22.377 2.036 0.645 0.827 1.000 0.636 CB 1.518 11 residues pruned to eliminate duplicates Z: 13 18.330 2.085 0.375 0.833 0.833 0.667 CB 1.662 13 residues pruned to eliminate duplicates Z: 10 12.980 2.232 0.432 0.502 0.889 0.667 CB 1.520 10 residues pruned to eliminate duplicates Z: 9 23.742 2.158 0.826 0.805 0.875 0.750 CB 1.865 10 residues pruned to eliminate duplicates Z: 12 25.573 2.100 0.628 0.814 1.000 0.727 CB 1.716 12 residues pruned to eliminate duplicates Z: 10 11.851 2.188 0.809 0.630 0.667 0.111 CB 1.325 10 residues pruned to eliminate duplicates Z: 16 12.623 1.853 0.430 0.587 0.800 0.333 CB 1.414 16 residues pruned to eliminate duplicates Z: 7 5.416 1.845 0.497 0.400 0.667 0.500 CB 1.335 7 residues pruned to eliminate duplicates Z: 9 5.331 2.039 0.386 0.307 0.625 0.500 N 1.323 9 residues pruned to eliminate duplicates Z: 8 5.318 1.957 0.241 0.344 0.857 0.571 N 1.144 8 residues pruned to eliminate duplicates Z: 12 11.564 2.053 0.329 0.497 0.818 0.545 N 1.567 12 residues pruned to eliminate duplicates Z: 6 3.955 1.936 0.272 0.496 0.800 0.400 CB 0.901 Z: 7 15.355 2.045 0.797 0.624 1.000 0.500 CB 1.517 13 residues pruned to eliminate duplicates Z: 6 12.093 2.060 0.541 0.615 1.000 0.600 CA 1.528 Z: 8 12.566 1.969 0.453 0.783 1.000 0.714 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 13.241 2.010 0.533 0.657 1.000 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 9 12.282 1.993 0.594 0.513 0.875 0.625 CB 1.541 8 residues pruned to eliminate duplicates Z: 10 9.631 2.004 0.410 0.507 0.889 0.667 CB 1.270 17 residues pruned to eliminate duplicates Z: 8 10.007 1.958 0.118 0.773 1.000 0.714 CB 1.357 Z: 7 6.364 1.895 0.103 0.854 1.000 1.000 CB 0.918 7 residues pruned to eliminate duplicates Z: 8 12.778 2.174 0.068 0.763 1.000 0.714 CB 1.647 8 residues pruned to eliminate duplicates Z: 9 7.996 1.863 0.228 0.826 1.000 0.750 CB 0.932 9 residues pruned to eliminate duplicates Z: 10 8.371 1.935 0.410 0.623 0.889 0.333 CB 1.024 10 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 7 D: 15 E: 31 F: 15 G: 8 H: 9 I: 12 J: 16 K: 16 L: 13 M: 6 N: 8 O: 8 CC for partial structure against native data = 14.96 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.746, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.852, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.883, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.856, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.838, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.823, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.811, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.802, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.794, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2005 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 405 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 22.314 2.091 0.643 0.816 0.909 0.545 N 1.638 B: 11 21.216 2.206 0.438 0.726 0.900 0.600 N 1.917 C: 8 19.715 2.233 0.289 0.852 1.000 0.571 CB 1.915 8 residues pruned to eliminate duplicates D: 11 3.146 1.824 -0.049 0.337 0.800 0.300 CB 0.856 E: 7 8.744 2.061 0.006 0.540 1.000 0.833 N 1.655 F: 21 14.649 2.174 0.252 0.411 0.850 0.300 CB 1.554 G: 11 5.202 1.681 0.386 0.414 0.800 0.400 CB 0.965 8 residues pruned to eliminate duplicates H: 8 7.053 1.787 0.411 0.594 0.714 0.143 CB 1.353 I: 7 9.957 2.064 0.467 0.482 0.833 0.667 CB 1.639 J: 11 13.033 2.124 0.411 0.718 0.800 0.400 CB 1.411 K: 9 8.580 2.108 0.060 0.596 0.750 0.500 CA 1.652 9 residues pruned to eliminate duplicates L: 9 11.276 1.959 0.569 0.718 0.875 0.500 CB 1.218 M: 7 6.116 2.038 0.067 0.598 0.667 0.500 N 1.569 7 residues pruned to eliminate duplicates N: 7 9.914 1.750 0.614 0.718 1.000 0.500 CB 1.177 8 residues pruned to eliminate duplicates O: 11 20.024 1.972 0.510 0.853 0.900 0.600 CA 1.746 10 residues pruned to eliminate duplicates P: 9 11.822 2.143 0.280 0.922 1.000 0.875 CB 1.071 Q: 11 11.436 2.000 0.141 0.502 1.000 0.500 CB 1.581 14 residues pruned to eliminate duplicates R: 9 6.992 1.915 0.336 0.490 0.750 0.750 CB 1.301 S: 9 4.630 2.073 0.094 0.171 0.750 0.625 O 1.434 8 residues pruned to eliminate duplicates T: 11 20.849 2.140 0.511 0.835 0.900 0.800 N 1.697 11 residues pruned to eliminate duplicates U: 6 3.868 1.942 0.220 0.593 0.800 0.400 CB 0.835 V: 13 5.429 1.826 0.264 0.305 0.667 0.167 CB 1.265 9 residues pruned to eliminate duplicates W: 8 5.436 1.711 -0.125 0.528 1.000 0.714 C 1.335 X: 7 3.848 1.864 0.026 0.268 0.833 0.500 CB 1.283 Y: 12 21.120 2.093 0.655 0.800 0.909 0.818 CA 1.555 11 residues pruned to eliminate duplicates Z: 30 29.923 2.279 0.376 0.643 0.966 0.759 CB 1.605 30 residues pruned to eliminate duplicates Z: 7 6.709 2.027 0.131 0.550 0.833 0.500 CB 1.366 Z: 27 15.797 2.099 0.295 0.518 0.885 0.577 CB 1.265 29 residues pruned to eliminate duplicates Z: 6 4.642 1.700 0.409 0.326 1.000 0.400 CB 1.049 Z: 7 6.539 2.095 0.092 0.542 0.833 0.500 CB 1.344 6 residues pruned to eliminate duplicates Z: 8 10.298 1.950 0.171 0.542 1.000 0.571 CB 1.635 6 residues pruned to eliminate duplicates Z: 10 3.855 1.743 -0.189 0.420 0.778 0.333 O 1.270 9 residues pruned to eliminate duplicates Z: 13 17.622 1.910 0.511 0.846 1.000 0.750 N 1.309 13 residues pruned to eliminate duplicates Z: 6 7.672 2.185 0.109 0.479 0.800 0.800 CA 1.809 7 residues pruned to eliminate duplicates Z: 7 6.726 1.645 0.537 0.680 0.833 0.667 CB 1.105 Z: 12 18.192 1.971 0.692 0.805 0.818 0.455 CB 1.541 12 residues pruned to eliminate duplicates Z: 8 3.406 1.737 0.072 0.317 0.571 0.429 CA 1.481 Z: 6 3.931 1.593 0.230 0.565 1.000 0.400 N 0.842 5 residues pruned to eliminate duplicates Z: 6 4.852 1.987 0.099 0.687 0.800 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 7 10.702 2.083 0.198 0.647 1.000 0.667 N 1.526 7 residues pruned to eliminate duplicates Z: 11 13.870 1.906 0.370 0.711 1.000 0.700 CB 1.386 9 residues pruned to eliminate duplicates Z: 7 7.524 1.934 0.250 0.539 0.833 0.500 CA 1.467 7 residues pruned to eliminate duplicates Z: 9 9.318 2.029 0.295 0.571 0.750 0.500 CA 1.561 7 residues pruned to eliminate duplicates Z: 14 18.578 1.954 0.615 0.782 0.923 0.615 CB 1.380 11 residues pruned to eliminate duplicates Z: 7 3.560 1.587 0.372 0.374 0.833 0.500 N 0.917 Z: 7 4.184 1.992 0.724 0.466 0.667 0.333 CB 0.773 Z: 17 19.168 1.914 0.384 0.872 1.000 0.750 CB 1.318 11 residues pruned to eliminate duplicates Z: 6 9.169 1.759 0.560 0.663 1.000 0.600 N 1.284 Z: 9 11.999 2.091 0.370 0.908 1.000 1.000 CB 1.052 9 residues pruned to eliminate duplicates Z: 17 6.296 1.937 0.230 0.354 0.562 0.312 CB 1.376 17 residues pruned to eliminate duplicates Z: 13 13.911 2.057 -0.104 0.873 1.000 0.833 CB 1.587 13 residues pruned to eliminate duplicates Z: 13 8.716 2.310 -0.134 0.438 0.917 0.583 CB 1.463 13 residues pruned to eliminate duplicates Z: 6 3.382 1.807 0.714 0.702 0.600 0.400 CB 0.677 Z: 7 5.857 1.666 0.236 0.618 1.000 0.667 N 1.038 7 residues pruned to eliminate duplicates Z: 13 24.205 2.145 0.451 0.907 1.000 0.750 CB 1.596 25 residues pruned to eliminate duplicates Z: 7 2.217 1.938 0.353 0.241 0.500 0.500 CB 0.932 7 residues pruned to eliminate duplicates Z: 7 6.240 2.177 0.163 0.400 0.667 0.500 CB 1.677 Z: 9 9.365 2.155 0.288 0.746 0.875 0.875 CB 1.094 Z: 12 15.568 2.073 0.213 0.779 0.909 0.545 CB 1.605 12 residues pruned to eliminate duplicates Z: 14 19.451 2.095 0.175 0.880 1.000 0.923 CB 1.589 14 residues pruned to eliminate duplicates Z: 11 15.937 2.091 0.504 0.744 0.800 0.700 CB 1.611 11 residues pruned to eliminate duplicates Z: 6 2.192 1.684 0.641 0.868 1.000 1.000 CB 0.259 Z: 9 7.537 1.876 0.306 0.631 0.625 0.250 N 1.538 Z: 11 17.320 2.143 0.514 0.730 0.900 0.600 CB 1.525 21 residues pruned to eliminate duplicates Z: 6 13.004 2.172 0.331 0.724 1.000 0.800 CB 1.643 6 residues pruned to eliminate duplicates Z: 10 5.560 2.153 0.304 0.641 1.000 0.556 CB 0.579 10 residues pruned to eliminate duplicates Z: 13 28.230 2.161 0.842 0.879 1.000 0.750 CB 1.485 13 residues pruned to eliminate duplicates Z: 24 17.628 2.189 0.255 0.451 0.913 0.522 CB 1.540 24 residues pruned to eliminate duplicates Z: 8 7.925 1.777 0.464 0.553 1.000 0.714 CB 1.094 6 residues pruned to eliminate duplicates Z: 9 6.839 1.779 0.270 0.423 0.875 0.375 CB 1.325 9 residues pruned to eliminate duplicates Z: 6 3.849 1.552 0.284 0.662 0.800 0.600 CB 0.930 Z: 7 3.928 1.786 0.336 0.247 0.667 0.500 CA 1.349 6 residues pruned to eliminate duplicates Z: 7 2.346 1.747 -0.096 0.305 0.833 0.500 CB 0.904 Z: 6 2.821 1.963 -0.150 0.475 0.600 0.600 CA 1.292 Z: 11 14.046 1.941 0.411 0.769 0.900 0.700 N 1.420 9 residues pruned to eliminate duplicates Z: 7 12.443 1.982 0.445 0.784 1.000 0.833 O 1.381 Z: 7 6.598 1.961 0.008 0.602 0.833 0.833 CB 1.483 7 residues pruned to eliminate duplicates Z: 10 14.184 1.985 0.481 0.708 0.889 0.778 CA 1.498 10 residues pruned to eliminate duplicates Z: 7 11.447 2.063 0.211 0.797 1.000 0.667 CB 1.443 7 residues pruned to eliminate duplicates Z: 11 22.993 2.210 0.506 0.805 0.900 0.900 CB 1.859 11 residues pruned to eliminate duplicates Z: 31 14.356 2.113 0.238 0.455 0.800 0.400 CB 1.311 31 residues pruned to eliminate duplicates Z: 9 12.255 2.125 0.110 0.744 1.000 0.875 CB 1.477 9 residues pruned to eliminate duplicates Z: 11 7.605 1.987 0.319 0.487 0.600 0.600 CB 1.549 11 residues pruned to eliminate duplicates Z: 6 10.538 2.178 0.072 0.844 1.000 0.800 CB 1.502 6 residues pruned to eliminate duplicates Z: 6 7.294 1.970 0.070 0.634 1.000 0.600 CA 1.365 6 residues pruned to eliminate duplicates Z: 8 10.635 1.979 0.181 0.858 0.857 0.857 CB 1.478 8 residues pruned to eliminate duplicates Z: 7 5.553 1.827 0.054 0.459 1.000 0.833 CB 1.228 7 residues pruned to eliminate duplicates Z: 14 7.704 1.836 0.333 0.411 0.769 0.615 CB 1.245 17 residues pruned to eliminate duplicates Z: 8 10.197 2.127 0.100 0.697 0.857 0.714 CB 1.606 8 residues pruned to eliminate duplicates Z: 8 10.427 2.103 0.251 0.633 1.000 0.571 CB 1.323 8 residues pruned to eliminate duplicates Z: 8 6.917 1.940 0.026 0.496 0.857 0.714 CB 1.538 7 residues pruned to eliminate duplicates Z: 28 16.089 2.291 0.227 0.435 0.741 0.481 CB 1.589 28 residues pruned to eliminate duplicates Z: 7 9.221 1.838 1.001 0.457 1.000 0.500 N 1.069 Z: 8 7.041 2.098 -0.173 0.624 1.000 0.714 CB 1.365 6 residues pruned to eliminate duplicates Z: 11 16.442 1.955 0.948 0.792 1.000 0.700 CB 1.057 11 residues pruned to eliminate duplicates Z: 8 12.741 2.031 0.389 0.629 0.857 0.429 N 1.763 8 residues pruned to eliminate duplicates Z: 8 6.207 1.820 0.084 0.452 0.857 0.429 C 1.458 9 residues pruned to eliminate duplicates Z: 15 14.198 2.320 0.012 0.520 0.929 0.571 CB 1.706 15 residues pruned to eliminate duplicates Z: 8 10.311 1.704 0.449 0.696 1.000 0.571 CB 1.320 Z: 13 14.280 2.043 0.051 0.885 1.000 0.833 CB 1.386 13 residues pruned to eliminate duplicates Z: 6 3.613 1.623 0.639 0.612 0.800 0.400 CB 0.682 6 0.495 1.505 -0.172 0.797 1.000 0.800 CB 0.137 ? Z: 7 4.969 1.954 0.403 0.654 0.833 0.667 CB 0.770 7 residues pruned to eliminate duplicates Z: 6 7.314 1.850 0.606 0.809 1.000 0.600 CB 0.841 6 residues pruned to eliminate duplicates Z: 7 3.512 1.911 0.007 0.564 0.833 0.333 CB 0.840 Z: 10 7.548 1.894 0.388 0.724 0.889 0.444 CB 0.879 Z: 11 12.022 1.842 0.457 0.760 1.000 0.500 CB 1.124 18 residues pruned to eliminate duplicates Z: 11 18.829 2.156 0.509 0.807 0.800 0.600 CB 1.749 11 residues pruned to eliminate duplicates Z: 7 7.311 1.997 -0.086 0.620 1.000 0.667 CB 1.461 Z: 8 2.408 1.521 0.397 0.366 0.571 0.429 CB 0.865 Z: 11 9.501 1.783 0.290 0.509 1.000 0.400 CB 1.295 11 residues pruned to eliminate duplicates Z: 10 16.705 2.231 0.372 0.868 1.000 0.889 CB 1.329 10 residues pruned to eliminate duplicates Z: 6 3.307 1.693 0.517 0.741 0.600 0.200 CB 0.774 6 residues pruned to eliminate duplicates Z: 6 4.607 1.862 0.723 0.378 0.600 0.600 N 1.219 3 residues pruned to eliminate duplicates 6 0.806 1.372 0.737 0.496 0.600 0.400 CB 0.253 ? Z: 7 10.469 2.238 0.105 0.791 0.833 0.833 CB 1.606 7 residues pruned to eliminate duplicates Z: 7 3.311 1.749 0.274 0.321 0.667 0.500 CB 1.108 7 residues pruned to eliminate duplicates Z: 9 5.615 1.666 0.233 0.455 0.875 0.375 CB 1.157 Z: 9 5.159 1.796 0.755 0.408 0.625 0.500 CB 1.019 9 residues pruned to eliminate duplicates Z: 11 14.094 1.981 0.349 0.773 0.900 0.700 CB 1.455 11 residues pruned to eliminate duplicates Z: 11 12.309 2.097 0.211 0.577 0.900 0.900 CB 1.581 11 residues pruned to eliminate duplicates Z: 9 2.044 1.499 0.295 0.281 0.625 0.500 CB 0.762 Z: 22 18.495 2.262 0.183 0.581 0.905 0.619 CB 1.541 22 residues pruned to eliminate duplicates Z: 20 8.239 2.126 -0.107 0.340 0.895 0.421 CB 1.325 20 residues pruned to eliminate duplicates Z: 17 11.003 2.193 0.219 0.334 0.875 0.438 CB 1.410 17 residues pruned to eliminate duplicates Z: 8 6.485 1.873 1.051 0.332 0.714 0.429 CB 1.074 6 residues pruned to eliminate duplicates Z: 7 5.077 1.757 -0.113 0.475 1.000 0.667 CB 1.364 7 residues pruned to eliminate duplicates Z: 6 2.765 1.338 0.452 0.532 0.600 0.400 CA 1.027 Z: 9 11.176 2.028 0.655 0.701 0.750 0.625 N 1.308 9 residues pruned to eliminate duplicates Z: 6 2.972 1.442 0.691 0.250 0.800 0.400 CB 0.909 Z: 7 3.324 1.905 0.264 0.255 0.667 0.500 N 1.120 Z: 15 3.851 1.652 0.248 0.241 0.714 0.214 N 0.943 Z: 6 2.052 1.561 0.133 0.378 0.600 0.400 C 0.985 Z: 7 4.122 1.964 -0.059 0.403 1.000 0.667 CB 1.009 Z: 10 6.467 1.812 0.350 0.690 0.778 0.667 CB 0.952 Z: 9 5.589 1.770 0.014 0.638 0.875 0.375 CB 1.106 Z: 7 2.566 1.453 -0.001 0.179 1.000 0.667 CB 1.063 Z: 9 8.362 2.005 0.292 0.396 0.875 0.250 CB 1.455 9 residues pruned to eliminate duplicates Z: 6 2.482 1.715 -0.019 0.413 0.800 0.600 N 0.903 Z: 7 5.069 1.579 0.554 0.518 0.833 0.667 N 0.994 Z: 18 12.505 2.109 0.173 0.412 0.882 0.588 CB 1.524 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 8.456 1.625 0.622 0.734 0.636 0.455 CB 1.233 Z: 11 8.880 1.564 0.625 0.700 0.800 0.700 CB 1.151 11 residues pruned to eliminate duplicates Z: 11 10.903 1.713 0.612 0.604 0.800 0.700 CB 1.414 12 residues pruned to eliminate duplicates Z: 12 10.388 1.708 0.561 0.627 0.727 0.455 CB 1.433 11 residues pruned to eliminate duplicates Z: 7 13.699 1.957 1.016 0.658 0.833 0.500 N 1.468 8 residues pruned to eliminate duplicates Z: 7 12.568 1.918 0.775 0.821 0.833 0.667 CA 1.369 7 residues pruned to eliminate duplicates Z: 9 9.485 2.008 0.611 0.841 0.625 0.625 N 1.237 9 residues pruned to eliminate duplicates Z: 14 7.321 1.783 0.627 0.689 0.538 0.538 CB 1.094 10 residues pruned to eliminate duplicates Z: 14 8.526 1.705 0.575 0.609 0.692 0.385 N 1.147 14 residues pruned to eliminate duplicates Z: 10 7.857 1.931 0.252 0.855 0.667 0.556 N 1.199 10 residues pruned to eliminate duplicates Z: 13 7.510 1.859 0.525 0.726 0.667 0.250 CB 0.936 13 residues pruned to eliminate duplicates Z: 8 9.380 1.917 0.081 0.572 1.000 0.429 N 1.595 8 residues pruned to eliminate duplicates Z: 7 7.683 1.907 0.533 0.362 0.833 0.667 CA 1.494 7 residues pruned to eliminate duplicates Z: 11 6.583 1.838 0.435 0.461 0.900 0.500 CB 0.913 Z: 15 11.704 1.791 0.522 0.689 0.857 0.571 CB 1.126 9 residues pruned to eliminate duplicates Z: 7 8.023 1.993 0.235 0.791 0.833 0.833 CB 1.237 7 residues pruned to eliminate duplicates Z: 14 11.384 1.974 0.185 0.542 1.000 0.462 CB 1.296 14 residues pruned to eliminate duplicates Z: 14 6.301 1.902 0.138 0.504 0.846 0.462 CB 0.951 14 residues pruned to eliminate duplicates Z: 14 6.619 1.859 0.122 0.587 0.846 0.462 CB 0.957 14 residues pruned to eliminate duplicates Z: 12 7.303 1.944 0.302 0.543 0.818 0.273 CB 1.020 12 residues pruned to eliminate duplicates Z: 7 4.463 2.009 0.270 0.595 0.667 0.500 CB 0.978 7 residues pruned to eliminate duplicates Z: 19 10.875 1.818 0.301 0.506 0.889 0.500 CB 1.213 19 residues pruned to eliminate duplicates Z: 19 11.028 1.798 0.537 0.430 0.944 0.278 CB 1.071 19 residues pruned to eliminate duplicates Z: 11 8.973 1.788 0.105 0.832 1.000 0.400 CB 1.078 11 residues pruned to eliminate duplicates Z: 13 10.716 1.732 0.372 0.782 1.000 0.667 CB 1.015 13 residues pruned to eliminate duplicates Z: 10 10.398 1.851 0.525 0.798 1.000 0.667 CB 0.947 10 residues pruned to eliminate duplicates Z: 30 21.524 2.281 0.261 0.520 0.862 0.483 CB 1.580 30 residues pruned to eliminate duplicates Z: 12 11.673 2.009 0.283 0.636 0.909 0.545 CB 1.322 Z: 6 5.386 2.134 0.365 0.100 0.800 0.200 CA 1.723 6 residues pruned to eliminate duplicates Z: 32 21.871 2.238 0.286 0.485 0.903 0.516 CB 1.534 32 residues pruned to eliminate duplicates Z: 28 15.791 2.194 0.330 0.351 0.852 0.519 CB 1.436 28 residues pruned to eliminate duplicates Z: 30 24.541 2.312 0.372 0.551 0.862 0.517 CB 1.585 44 residues pruned to eliminate duplicates Z: 12 16.018 2.140 0.314 0.732 0.909 0.545 N 1.533 12 residues pruned to eliminate duplicates Z: 31 25.023 2.333 0.178 0.541 1.000 0.567 CB 1.596 31 residues pruned to eliminate duplicates Z: 29 27.558 2.361 0.365 0.549 0.893 0.571 CB 1.725 29 residues pruned to eliminate duplicates Z: 11 26.076 2.216 0.627 0.767 1.000 0.600 CA 1.804 11 residues pruned to eliminate duplicates Z: 30 27.138 2.299 0.261 0.583 0.931 0.621 CB 1.724 29 residues pruned to eliminate duplicates Z: 12 24.155 2.051 0.822 0.798 0.909 0.727 CB 1.652 12 residues pruned to eliminate duplicates Z: 11 26.851 2.237 0.680 0.787 1.000 0.600 CB 1.756 11 residues pruned to eliminate duplicates Z: 9 28.065 2.439 0.710 0.767 1.000 0.750 CB 1.878 9 residues pruned to eliminate duplicates Z: 32 26.083 2.191 0.486 0.488 0.839 0.548 CB 1.737 32 residues pruned to eliminate duplicates Z: 11 20.356 2.199 0.437 0.760 0.900 0.600 N 1.795 11 residues pruned to eliminate duplicates Z: 9 6.571 1.954 0.214 0.331 0.750 0.500 N 1.571 9 residues pruned to eliminate duplicates Z: 12 13.020 2.020 0.257 0.522 0.909 0.636 CB 1.665 13 residues pruned to eliminate duplicates Z: 8 8.520 2.102 -0.110 0.702 1.000 0.857 CB 1.431 8 residues pruned to eliminate duplicates Z: 12 13.017 2.077 0.255 0.541 0.818 0.727 CB 1.767 12 residues pruned to eliminate duplicates Z: 12 10.744 2.094 0.252 0.465 0.818 0.636 CB 1.565 12 residues pruned to eliminate duplicates Z: 13 11.674 1.984 0.254 0.424 1.000 0.750 CB 1.466 13 residues pruned to eliminate duplicates Z: 11 11.929 2.013 0.232 0.726 0.800 0.500 CB 1.551 11 residues pruned to eliminate duplicates Z: 11 13.145 2.174 0.161 0.646 0.900 0.800 CB 1.597 11 residues pruned to eliminate duplicates Z: 14 11.167 1.928 0.227 0.536 0.923 0.615 CB 1.369 14 residues pruned to eliminate duplicates Z: 9 15.694 2.034 0.533 0.832 1.000 0.500 CB 1.335 9 residues pruned to eliminate duplicates Z: 9 13.460 2.052 0.517 0.792 0.875 0.625 CB 1.352 9 residues pruned to eliminate duplicates Z: 9 3.348 1.677 0.567 0.260 0.750 0.500 CB 0.791 4 residues pruned to eliminate duplicates Z: 10 15.963 1.991 0.469 0.798 1.000 0.667 CB 1.401 10 residues pruned to eliminate duplicates Z: 8 8.358 2.045 0.236 0.467 0.857 0.714 CB 1.509 8 residues pruned to eliminate duplicates Z: 6 5.794 2.239 -0.118 0.354 0.800 0.600 N 1.921 6 residues pruned to eliminate duplicates Z: 9 7.348 1.986 0.153 0.459 0.750 0.625 CB 1.578 9 residues pruned to eliminate duplicates Z: 7 9.628 2.194 0.222 0.567 1.000 0.833 CB 1.375 7 residues pruned to eliminate duplicates Z: 9 9.261 1.886 0.266 0.576 0.875 0.750 CB 1.457 9 residues pruned to eliminate duplicates Z: 7 9.143 2.181 0.228 0.428 0.833 0.667 CA 1.801 7 residues pruned to eliminate duplicates Z: 7 4.128 1.869 0.066 0.505 0.667 0.167 CB 1.263 7 residues pruned to eliminate duplicates Z: 7 5.438 1.909 0.457 0.330 0.667 0.167 O 1.442 6 residues pruned to eliminate duplicates Z: 6 4.110 1.574 0.777 0.448 0.800 0.200 CB 0.867 6 residues pruned to eliminate duplicates Z: 9 7.018 1.798 0.565 0.371 0.875 0.250 CB 1.157 8 residues pruned to eliminate duplicates Z: 8 6.595 1.779 0.443 0.395 0.857 0.429 CB 1.265 7 residues pruned to eliminate duplicates Z: 12 11.594 2.067 0.515 0.575 0.636 0.364 CB 1.632 16 residues pruned to eliminate duplicates Z: 10 4.881 1.988 -0.202 0.579 0.889 0.667 CB 1.070 10 residues pruned to eliminate duplicates Z: 12 8.120 2.107 0.408 0.250 0.727 0.545 CB 1.512 12 residues pruned to eliminate duplicates Z: 10 9.690 2.250 0.173 0.355 0.778 0.222 CB 1.840 10 residues pruned to eliminate duplicates Z: 11 9.557 2.165 0.166 0.289 0.900 0.200 CB 1.685 11 residues pruned to eliminate duplicates Z: 11 10.316 2.272 0.388 0.291 0.800 0.300 CB 1.635 11 residues pruned to eliminate duplicates Z: 11 12.308 2.286 0.390 0.417 0.800 0.500 CB 1.670 11 residues pruned to eliminate duplicates Z: 12 9.728 2.133 0.241 0.305 0.818 0.182 CB 1.683 12 residues pruned to eliminate duplicates Z: 13 10.082 2.168 0.040 0.367 0.917 0.417 CB 1.625 12 residues pruned to eliminate duplicates Z: 15 14.297 1.858 0.562 0.888 0.929 0.714 CB 1.021 11 residues pruned to eliminate duplicates Z: 8 12.818 2.072 0.615 0.805 1.000 0.714 CB 1.109 8 residues pruned to eliminate duplicates Z: 12 11.865 1.841 0.619 0.625 0.909 0.545 CB 1.173 12 residues pruned to eliminate duplicates Z: 10 11.620 2.059 0.989 0.701 0.667 0.444 CB 1.181 10 residues pruned to eliminate duplicates Z: 6 4.036 1.555 0.536 0.551 0.600 0.600 O 1.199 6 residues pruned to eliminate duplicates Z: 8 6.752 1.870 0.918 0.561 0.714 0.571 CB 0.939 8 residues pruned to eliminate duplicates Z: 7 4.765 1.662 0.727 0.603 1.000 0.667 CB 0.614 7 residues pruned to eliminate duplicates Z: 11 10.383 1.877 0.961 0.602 0.800 0.500 CB 1.012 11 residues pruned to eliminate duplicates Z: 9 9.031 1.871 0.472 0.802 0.875 0.625 CB 1.017 9 residues pruned to eliminate duplicates Z: 14 10.696 1.707 0.720 0.696 0.846 0.538 CB 0.998 13 residues pruned to eliminate duplicates Z: 14 15.565 1.827 0.851 0.802 1.000 0.692 CB 0.981 14 residues pruned to eliminate duplicates Z: 7 6.535 1.827 0.809 0.708 0.833 0.500 CA 0.802 8 residues pruned to eliminate duplicates Z: 6 10.405 1.728 1.527 0.700 1.000 0.400 CB 0.888 5 residues pruned to eliminate duplicates Z: 9 16.028 1.950 0.476 0.840 0.875 0.500 CA 1.680 8 residues pruned to eliminate duplicates Z: 9 19.315 1.840 0.981 0.828 1.000 0.750 CB 1.411 9 residues pruned to eliminate duplicates Z: 15 28.826 2.148 0.658 0.898 0.929 0.714 CB 1.667 17 residues pruned to eliminate duplicates Z: 15 22.289 2.082 0.874 0.801 0.929 0.786 CB 1.264 15 residues pruned to eliminate duplicates Z: 11 12.927 2.147 0.997 0.681 0.700 0.400 CB 1.154 11 residues pruned to eliminate duplicates Z: 14 19.743 2.155 0.861 0.550 1.000 0.462 CB 1.301 14 residues pruned to eliminate duplicates Z: 13 14.865 2.080 0.326 0.723 1.000 0.750 CB 1.273 13 residues pruned to eliminate duplicates Z: 11 8.453 2.092 0.099 0.551 0.900 0.700 N 1.229 11 residues pruned to eliminate duplicates Z: 11 13.888 2.234 0.204 0.769 0.900 0.900 CB 1.430 11 residues pruned to eliminate duplicates Z: 12 15.978 1.979 0.550 0.713 1.000 0.545 CB 1.294 10 residues pruned to eliminate duplicates Z: 11 19.429 2.133 0.477 0.845 1.000 0.700 CB 1.450 11 residues pruned to eliminate duplicates Z: 11 17.812 2.059 0.583 0.784 1.000 0.600 N 1.345 11 residues pruned to eliminate duplicates Z: 8 9.383 2.061 0.445 0.533 0.857 0.429 N 1.345 8 residues pruned to eliminate duplicates Z: 10 16.295 1.959 0.367 0.726 1.000 0.667 N 1.655 10 residues pruned to eliminate duplicates Z: 10 6.829 2.123 0.281 0.443 0.667 0.556 CB 1.332 10 residues pruned to eliminate duplicates Z: 15 19.138 2.075 0.653 0.663 0.786 0.571 CB 1.632 15 residues pruned to eliminate duplicates Z: 15 14.357 1.989 0.397 0.800 0.857 0.643 CB 1.240 15 residues pruned to eliminate duplicates Z: 12 10.643 1.903 0.551 0.441 0.909 0.636 N 1.271 12 residues pruned to eliminate duplicates Z: 12 13.605 2.070 0.446 0.734 0.818 0.545 CB 1.358 12 residues pruned to eliminate duplicates Z: 14 8.851 1.949 0.136 0.646 0.769 0.692 N 1.258 14 residues pruned to eliminate duplicates Z: 23 14.464 1.942 0.316 0.436 0.909 0.455 CB 1.418 20 residues pruned to eliminate duplicates Z: 15 18.868 1.958 0.498 0.809 0.929 0.714 CB 1.415 15 residues pruned to eliminate duplicates Z: 10 6.770 1.841 0.503 0.233 0.889 0.222 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 11.115 1.934 0.513 0.610 1.000 0.500 CA 1.397 6 residues pruned to eliminate duplicates Z: 6 13.745 2.052 0.679 0.644 1.000 1.000 CA 1.559 7 residues pruned to eliminate duplicates Z: 6 9.285 1.963 0.431 0.612 0.800 0.800 O 1.661 6 residues pruned to eliminate duplicates Z: 7 6.746 1.825 0.084 0.612 1.000 0.667 CB 1.252 7 residues pruned to eliminate duplicates Z: 12 6.401 1.820 0.428 0.152 1.000 0.455 CB 1.139 7 residues pruned to eliminate duplicates Z: 6 5.896 1.749 0.518 0.278 1.000 0.400 CB 1.277 10 residues pruned to eliminate duplicates Z: 8 11.172 2.241 0.038 0.730 0.857 0.714 CB 1.722 10 residues pruned to eliminate duplicates Z: 9 11.602 1.856 0.464 0.764 0.875 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 12 8.431 2.014 0.127 0.516 0.909 0.455 CB 1.213 11 residues pruned to eliminate duplicates Z: 7 12.463 2.199 0.162 0.741 1.000 0.500 CB 1.604 7 residues pruned to eliminate duplicates Z: 8 4.425 1.972 0.600 0.250 0.714 0.286 CB 0.989 8 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 10 B: 14 C: 7 D: 8 E: 17 F: 16 G: 10 H: 13 I: 16 J: 17 K: 48 L: 6 M: 6 N: 9 CC for partial structure against native data = 15.68 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.718, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.834, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.873, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.849, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.833, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.820, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.809, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.793, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2106 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 410 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.395 2.051 0.642 0.693 0.800 0.800 CB 0.890 B: 14 15.958 1.904 0.686 0.700 0.846 0.462 CB 1.358 C: 16 10.126 2.205 0.227 0.403 0.933 0.733 CB 1.147 D: 6 14.472 2.252 0.309 0.871 1.000 1.000 CB 1.601 E: 6 9.787 1.808 0.506 0.820 1.000 0.800 CB 1.218 F: 15 14.466 1.910 0.152 0.751 0.929 0.571 CB 1.512 7 residues pruned to eliminate duplicates G: 9 19.004 2.011 0.411 0.870 1.000 0.875 CA 1.727 9 residues pruned to eliminate duplicates H: 11 12.625 2.062 0.211 0.887 0.900 0.900 CB 1.281 I: 6 9.542 2.026 0.369 0.452 1.000 0.800 CA 1.618 J: 8 6.217 1.946 0.205 0.386 0.714 0.429 CB 1.583 K: 10 5.774 1.776 -0.019 0.239 1.000 0.333 CB 1.496 L: 11 7.962 1.941 0.140 0.554 0.800 0.500 CB 1.349 M: 8 6.950 2.018 0.559 0.559 0.857 0.714 CB 0.920 N: 8 7.262 1.991 0.060 0.589 0.857 0.571 CB 1.394 8 residues pruned to eliminate duplicates O: 9 4.574 1.929 -0.182 0.290 0.875 0.500 CB 1.483 8 residues pruned to eliminate duplicates P: 7 9.205 2.055 0.434 0.419 0.833 0.667 CA 1.664 Q: 6 5.337 2.031 0.014 0.797 0.800 0.800 CB 1.117 R: 7 6.062 1.860 -0.075 0.589 1.000 0.667 CB 1.321 S: 7 2.979 1.647 0.644 0.512 0.667 0.333 CB 0.666 T: 8 8.075 2.069 0.095 0.667 0.857 0.714 CB 1.346 U: 7 6.648 2.069 0.285 0.487 0.667 0.500 CA 1.552 9 residues pruned to eliminate duplicates V: 10 9.390 2.010 0.085 0.589 1.000 0.556 CB 1.318 9 residues pruned to eliminate duplicates W: 9 8.658 1.919 0.055 0.809 0.875 0.500 N 1.320 6 residues pruned to eliminate duplicates X: 13 15.057 1.879 0.640 0.793 0.917 0.417 CB 1.190 14 residues pruned to eliminate duplicates Y: 8 6.145 2.069 -0.043 0.403 0.857 0.429 CB 1.515 7 residues pruned to eliminate duplicates Z: 6 6.970 1.963 0.008 0.651 1.000 1.000 CB 1.368 Z: 13 17.465 1.912 0.742 0.768 0.917 0.417 CB 1.302 13 residues pruned to eliminate duplicates Z: 14 12.209 2.008 0.511 0.512 0.846 0.538 CB 1.303 Z: 10 11.846 1.804 0.633 0.819 0.889 0.667 CB 1.143 10 residues pruned to eliminate duplicates Z: 13 26.576 2.105 0.498 0.834 1.000 0.750 O 1.824 14 residues pruned to eliminate duplicates Z: 6 6.526 1.852 0.239 0.585 1.000 0.800 CB 1.173 Z: 10 10.643 1.926 0.266 0.786 0.889 0.444 CB 1.272 6 residues pruned to eliminate duplicates Z: 10 7.976 1.619 0.726 0.719 0.889 0.667 CB 0.878 5 residues pruned to eliminate duplicates Z: 11 11.035 2.066 0.334 0.757 0.800 0.600 CB 1.259 11 residues pruned to eliminate duplicates Z: 11 3.838 1.931 0.163 0.396 0.600 0.400 CB 1.005 6 0.966 1.959 0.381 0.639 0.600 0.600 CB 0.234 ? Z: 13 15.272 1.957 0.570 0.796 0.833 0.500 CB 1.329 12 residues pruned to eliminate duplicates Z: 11 11.399 1.857 0.650 0.686 0.800 0.500 CA 1.240 11 residues pruned to eliminate duplicates Z: 9 10.624 1.888 0.315 0.762 0.875 0.375 CB 1.370 9 residues pruned to eliminate duplicates Z: 13 17.257 2.114 0.338 0.825 1.000 0.750 CB 1.329 23 residues pruned to eliminate duplicates Z: 6 7.617 1.944 0.187 0.724 0.800 0.800 CB 1.508 Z: 6 6.456 1.953 0.254 0.670 1.000 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 8 3.596 1.745 0.344 0.404 0.857 0.714 CB 0.748 8 residues pruned to eliminate duplicates Z: 9 12.031 2.041 0.205 0.606 0.875 0.875 N 1.786 9 residues pruned to eliminate duplicates Z: 6 4.934 2.064 0.568 0.483 1.000 0.400 CB 0.693 Z: 7 6.898 1.956 0.175 0.463 1.000 0.667 CB 1.272 12 residues pruned to eliminate duplicates Z: 9 8.507 1.847 0.296 0.418 0.875 0.750 N 1.564 6 residues pruned to eliminate duplicates Z: 7 3.592 1.834 0.314 0.500 0.667 0.667 CB 0.913 6 residues pruned to eliminate duplicates Z: 7 2.819 1.931 0.163 0.842 1.000 0.833 CB 0.382 Z: 19 8.120 2.027 0.195 0.404 0.833 0.611 CB 1.049 27 residues pruned to eliminate duplicates Z: 8 4.372 1.910 0.226 0.322 0.857 0.286 CB 1.002 Z: 7 6.092 1.630 0.447 0.340 1.000 0.333 CB 1.255 Z: 8 9.399 2.035 0.076 0.723 1.000 0.571 N 1.328 Z: 14 14.580 1.791 0.736 0.838 0.923 0.692 CB 1.053 14 residues pruned to eliminate duplicates Z: 16 12.293 1.916 0.395 0.673 0.867 0.600 CB 1.167 16 residues pruned to eliminate duplicates Z: 13 13.710 1.914 0.290 0.767 0.833 0.583 CA 1.517 13 residues pruned to eliminate duplicates Z: 13 16.786 2.051 0.138 0.836 1.000 0.833 CA 1.554 13 residues pruned to eliminate duplicates Z: 9 10.577 2.075 0.756 0.694 0.750 0.500 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 8.224 1.809 0.319 0.387 0.875 0.250 N 1.570 9 residues pruned to eliminate duplicates Z: 6 7.446 1.833 0.085 0.569 1.000 0.600 O 1.566 6 1.232 1.874 -0.164 0.609 1.000 0.600 CB 0.317 ? Z: 8 5.436 1.763 0.085 0.576 1.000 0.857 O 0.999 Z: 7 7.804 1.548 0.450 0.617 1.000 0.333 O 1.270 Z: 6 7.570 2.091 0.142 0.622 0.800 0.600 N 1.579 Z: 9 7.834 2.022 0.514 0.656 0.750 0.375 CB 1.044 Z: 11 14.018 1.914 0.551 0.796 0.900 0.500 CB 1.280 12 residues pruned to eliminate duplicates Z: 11 9.117 1.943 0.230 0.522 0.800 0.400 CB 1.476 11 residues pruned to eliminate duplicates Z: 10 7.753 1.875 0.108 0.750 0.889 0.556 CB 1.119 10 residues pruned to eliminate duplicates Z: 6 4.398 1.567 0.384 0.475 1.000 0.400 CB 0.930 Z: 9 3.959 1.470 0.163 0.466 1.000 0.375 CB 0.847 Z: 7 2.955 1.928 0.374 0.299 0.500 0.333 CB 1.140 Z: 15 14.360 1.836 0.680 0.838 0.714 0.643 CB 1.301 14 residues pruned to eliminate duplicates Z: 12 13.014 2.101 0.439 0.695 0.909 0.273 CB 1.194 12 residues pruned to eliminate duplicates Z: 7 6.315 2.086 0.129 0.476 0.667 0.333 CB 1.683 Z: 11 10.797 1.966 0.222 0.879 1.000 0.700 CB 1.030 10 residues pruned to eliminate duplicates Z: 7 10.205 1.918 0.701 0.671 0.833 0.167 CB 1.308 7 residues pruned to eliminate duplicates Z: 6 2.529 1.924 0.309 0.801 1.000 0.600 CB 0.345 6 1.039 1.681 1.114 0.100 0.600 0.400 CB 0.363 ? Z: 7 4.421 1.748 0.241 0.635 0.833 0.667 CB 0.879 7 residues pruned to eliminate duplicates Z: 6 5.523 1.502 0.890 0.725 0.800 0.600 N 0.888 Z: 6 5.342 2.016 0.248 0.363 0.800 0.400 CB 1.376 Z: 6 6.451 2.193 0.358 0.205 0.800 0.200 CA 1.718 Z: 6 5.373 1.950 0.344 0.482 0.800 0.400 CB 1.168 Z: 8 13.968 2.214 0.325 0.722 1.000 0.714 CB 1.472 15 residues pruned to eliminate duplicates 6 1.911 1.410 0.646 0.766 0.800 0.600 N 0.364 ? Z: 7 7.681 1.641 0.911 0.392 0.833 0.667 O 1.346 7 residues pruned to eliminate duplicates Z: 9 11.437 1.835 0.720 0.731 0.875 0.875 CB 1.189 Z: 6 5.800 1.785 -0.181 0.679 1.000 1.000 O 1.505 Z: 6 5.003 1.724 0.450 0.717 0.800 0.600 CB 0.919 Z: 7 12.464 1.993 0.300 0.667 1.000 0.500 CB 1.683 6 residues pruned to eliminate duplicates Z: 16 7.098 2.054 0.302 0.306 0.733 0.400 CB 1.159 16 residues pruned to eliminate duplicates 6 0.936 1.152 0.399 0.298 0.600 0.400 N 0.542 ? Z: 9 8.237 2.112 0.195 0.823 0.750 0.625 CB 1.163 Z: 16 17.384 1.987 0.276 0.609 1.000 0.800 CB 1.595 8 residues pruned to eliminate duplicates Z: 9 7.192 1.776 0.326 0.730 1.000 1.000 CB 0.878 Z: 7 12.187 2.096 0.151 0.853 1.000 0.833 CB 1.525 6 residues pruned to eliminate duplicates Z: 6 7.115 2.099 0.257 0.436 0.800 0.600 CA 1.610 6 residues pruned to eliminate duplicates Z: 7 7.981 2.095 0.167 0.787 0.833 0.667 CB 1.242 7 residues pruned to eliminate duplicates Z: 11 12.173 1.862 0.431 0.825 0.800 0.600 N 1.363 Z: 7 7.741 1.878 0.413 0.796 1.000 0.500 CB 0.919 Z: 7 6.317 1.732 0.248 0.329 1.000 0.833 O 1.438 7 residues pruned to eliminate duplicates Z: 6 2.627 2.015 0.131 0.491 0.800 0.600 CB 0.650 Z: 6 4.890 2.117 0.695 0.340 1.000 0.800 CA 0.725 Z: 12 9.554 2.015 0.472 0.570 0.818 0.545 CB 1.110 12 residues pruned to eliminate duplicates Z: 9 6.514 1.968 0.262 0.608 0.750 0.375 CB 1.116 9 residues pruned to eliminate duplicates Z: 14 8.527 1.939 0.236 0.356 0.769 0.462 CB 1.498 6 residues pruned to eliminate duplicates Z: 14 9.252 1.944 0.212 0.488 0.846 0.462 CB 1.303 10 residues pruned to eliminate duplicates Z: 9 10.443 2.070 0.370 0.638 0.750 0.500 CA 1.526 9 residues pruned to eliminate duplicates Z: 10 15.083 1.869 0.813 0.822 1.000 0.778 CB 1.123 8 residues pruned to eliminate duplicates 6 1.538 1.099 0.374 0.551 1.000 0.600 CB 0.433 ? Z: 20 9.139 2.027 0.034 0.536 0.842 0.421 CB 1.147 27 residues pruned to eliminate duplicates Z: 6 5.025 1.734 0.058 0.658 0.800 0.600 N 1.322 5 residues pruned to eliminate duplicates Z: 14 23.962 2.070 0.487 0.890 1.000 0.923 CA 1.553 14 residues pruned to eliminate duplicates Z: 6 3.397 1.385 0.956 0.641 0.600 0.400 CB 0.819 Z: 6 3.274 1.452 0.416 0.430 0.800 0.400 C 0.957 Z: 6 5.645 1.709 0.291 0.803 1.000 0.800 CB 0.878 6 residues pruned to eliminate duplicates Z: 7 2.619 1.567 -0.084 0.305 0.833 0.500 C 1.110 Z: 11 4.578 1.913 0.467 0.390 0.600 0.300 CB 0.967 13 residues pruned to eliminate duplicates Z: 6 3.121 1.437 0.426 0.279 1.000 0.800 CB 0.874 Z: 6 4.250 1.942 0.354 0.426 0.600 0.200 C 1.301 Z: 7 4.540 1.971 0.052 0.268 0.833 0.333 CB 1.396 Z: 6 2.280 1.596 0.291 0.261 0.800 0.800 CB 0.813 Z: 8 7.980 1.868 0.352 0.433 0.857 0.714 CA 1.494 7 residues pruned to eliminate duplicates Z: 6 3.906 1.692 0.815 0.392 0.600 0.600 CB 1.063 Z: 7 4.764 1.500 0.862 0.244 0.833 0.667 CA 1.124 7 residues pruned to eliminate duplicates Z: 7 3.264 1.699 0.264 0.249 0.833 0.333 CB 0.994 Z: 7 2.273 1.063 0.488 0.356 0.833 0.500 CA 0.822 Z: 7 5.148 1.731 0.402 0.392 0.667 0.500 O 1.457 Z: 6 3.843 1.659 0.075 0.475 0.800 0.200 CB 1.235 6 residues pruned to eliminate duplicates Z: 11 8.738 1.905 0.091 0.856 1.000 0.700 CB 0.981 10 residues pruned to eliminate duplicates Z: 9 2.584 1.624 0.308 0.217 0.625 0.500 CB 0.959 6 1.777 1.966 -0.305 0.197 0.800 0.400 CB 1.044 ? Z: 6 12.371 1.848 0.923 0.617 1.000 0.000 CB 1.393 6 residues pruned to eliminate duplicates Z: 6 2.424 1.353 0.288 0.399 0.800 0.600 N 0.865 Z: 15 5.039 1.892 0.436 0.305 0.786 0.357 CB 0.784 15 residues pruned to eliminate duplicates Z: 8 9.260 1.898 0.277 0.647 0.857 0.571 CB 1.469 Z: 6 3.512 1.780 0.205 0.652 0.600 0.400 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 7.341 1.605 0.671 0.689 1.000 0.600 O 1.029 7 residues pruned to eliminate duplicates Z: 9 2.186 1.375 0.495 0.285 0.625 0.500 CB 0.766 Z: 7 3.482 1.455 0.316 0.246 1.000 0.500 N 0.994 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.240 1.974 0.319 0.533 0.833 0.500 CA 1.318 7 residues pruned to eliminate duplicates Z: 8 10.927 1.860 0.579 0.561 1.000 0.714 CA 1.325 Z: 10 9.262 1.547 0.481 0.729 1.000 0.444 O 1.097 8 residues pruned to eliminate duplicates Z: 16 5.526 1.528 0.192 0.640 0.533 0.533 CB 1.289 16 residues pruned to eliminate duplicates Z: 8 3.804 1.659 0.358 0.279 0.714 0.000 N 1.147 8 residues pruned to eliminate duplicates Z: 14 6.472 1.860 0.200 0.316 0.769 0.538 CB 1.281 9 residues pruned to eliminate duplicates Z: 10 12.423 1.893 0.597 0.833 0.778 0.333 N 1.322 10 residues pruned to eliminate duplicates Z: 10 7.961 1.934 0.460 0.453 0.778 0.444 N 1.268 10 residues pruned to eliminate duplicates Z: 9 8.447 1.735 0.429 0.723 0.875 0.750 N 1.126 9 residues pruned to eliminate duplicates Z: 11 5.426 1.781 0.327 0.704 0.600 0.500 N 1.006 11 residues pruned to eliminate duplicates Z: 12 12.352 1.913 0.508 0.579 0.818 0.455 N 1.463 12 residues pruned to eliminate duplicates Z: 10 9.291 2.019 0.347 0.669 0.667 0.556 N 1.462 10 residues pruned to eliminate duplicates Z: 10 4.110 1.801 0.474 0.264 0.556 0.333 CB 1.216 10 residues pruned to eliminate duplicates Z: 9 6.382 1.811 -0.023 0.686 0.875 0.750 CB 1.229 9 residues pruned to eliminate duplicates Z: 6 5.771 1.880 0.508 0.273 1.000 0.600 CA 1.178 Z: 8 3.399 1.546 0.281 0.293 0.857 0.429 CB 0.955 8 residues pruned to eliminate duplicates Z: 13 8.740 2.000 0.050 0.577 0.917 0.417 N 1.217 13 residues pruned to eliminate duplicates Z: 17 8.199 1.788 0.133 0.475 0.875 0.375 CB 1.186 15 residues pruned to eliminate duplicates Z: 9 10.310 2.018 0.305 0.606 1.000 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 11 9.112 2.048 0.405 0.455 0.800 0.300 CB 1.310 11 residues pruned to eliminate duplicates Z: 18 8.997 1.703 0.582 0.456 0.882 0.471 CB 0.960 15 residues pruned to eliminate duplicates Z: 7 10.934 2.007 0.630 0.687 1.000 0.500 CB 1.150 7 residues pruned to eliminate duplicates Z: 13 8.882 2.075 0.313 0.494 0.750 0.500 CB 1.262 13 residues pruned to eliminate duplicates Z: 17 14.502 1.946 0.634 0.555 0.812 0.500 CB 1.330 24 residues pruned to eliminate duplicates Z: 15 14.183 1.800 0.452 0.735 0.929 0.429 CB 1.265 18 residues pruned to eliminate duplicates Z: 12 11.892 1.884 0.503 0.746 0.818 0.364 CB 1.242 12 residues pruned to eliminate duplicates Z: 14 11.754 1.858 0.242 0.608 0.923 0.462 CB 1.381 14 residues pruned to eliminate duplicates Z: 15 13.575 1.983 0.442 0.598 0.857 0.429 CB 1.348 15 residues pruned to eliminate duplicates Z: 11 13.764 2.223 0.112 0.683 0.900 0.800 CB 1.654 11 residues pruned to eliminate duplicates Z: 14 13.228 2.054 0.157 0.557 0.923 0.692 CB 1.583 23 residues pruned to eliminate duplicates Z: 10 10.798 2.019 0.046 0.701 1.000 0.556 N 1.419 9 residues pruned to eliminate duplicates Z: 7 6.849 1.750 0.278 0.564 1.000 0.500 N 1.174 7 residues pruned to eliminate duplicates Z: 16 12.916 1.853 0.361 0.439 0.933 0.467 CB 1.509 14 residues pruned to eliminate duplicates Z: 12 11.854 1.704 0.289 0.799 1.000 0.545 N 1.253 12 residues pruned to eliminate duplicates Z: 8 16.016 2.084 0.819 0.774 0.857 0.714 CB 1.462 9 residues pruned to eliminate duplicates Z: 11 13.629 1.857 0.475 0.762 1.000 0.600 N 1.247 11 residues pruned to eliminate duplicates Z: 16 10.629 1.836 0.201 0.563 0.867 0.533 CB 1.352 16 residues pruned to eliminate duplicates 7 1.177 1.300 0.301 0.083 0.667 0.333 CB 0.730 ? Z: 17 10.619 1.882 0.172 0.471 0.875 0.500 CB 1.417 17 residues pruned to eliminate duplicates Z: 10 7.936 1.803 0.378 0.430 1.000 0.444 CB 1.145 7 residues pruned to eliminate duplicates Z: 7 5.784 1.992 0.572 0.359 0.833 0.333 CB 1.054 8 residues pruned to eliminate duplicates Z: 6 4.489 1.638 0.961 0.614 0.800 0.600 CB 0.701 6 residues pruned to eliminate duplicates Z: 10 6.141 2.011 0.408 0.414 0.778 0.444 CB 1.017 10 residues pruned to eliminate duplicates Z: 10 3.851 1.807 0.653 0.244 0.667 0.444 CB 0.867 7 residues pruned to eliminate duplicates Z: 7 2.543 1.830 0.473 0.298 0.500 0.000 CB 0.966 7 residues pruned to eliminate duplicates Z: 6 2.769 2.048 0.087 0.364 0.600 0.600 CB 1.074 6 residues pruned to eliminate duplicates Z: 11 9.450 2.102 0.099 0.419 0.900 0.300 N 1.563 11 residues pruned to eliminate duplicates Z: 11 7.444 2.086 0.329 0.390 0.600 0.400 CB 1.590 11 residues pruned to eliminate duplicates Z: 11 7.773 1.842 0.655 0.333 0.700 0.300 CB 1.383 11 residues pruned to eliminate duplicates Z: 12 6.325 1.827 0.404 0.224 0.727 0.364 CB 1.412 7 residues pruned to eliminate duplicates Z: 10 6.754 1.884 0.562 0.629 0.556 0.333 CB 1.219 10 residues pruned to eliminate duplicates Z: 9 6.670 1.893 0.199 0.683 0.750 0.125 N 1.171 9 residues pruned to eliminate duplicates Z: 11 8.262 2.131 0.301 0.414 0.700 0.000 CB 1.472 11 residues pruned to eliminate duplicates Z: 9 8.247 2.115 0.332 0.377 0.750 0.125 CB 1.574 9 residues pruned to eliminate duplicates Z: 11 8.057 2.095 0.267 0.359 0.700 0.400 CB 1.596 11 residues pruned to eliminate duplicates Z: 10 8.170 2.124 0.334 0.433 0.667 0.333 CB 1.545 10 residues pruned to eliminate duplicates Z: 13 10.527 1.966 0.234 0.447 0.833 0.333 CB 1.588 24 residues pruned to eliminate duplicates Z: 12 11.832 1.888 0.613 0.865 1.000 0.818 CB 0.859 12 residues pruned to eliminate duplicates Z: 10 13.436 2.054 0.597 0.826 1.000 0.667 CB 1.030 10 residues pruned to eliminate duplicates Z: 11 10.976 1.994 0.821 0.737 1.000 0.600 CB 0.773 10 residues pruned to eliminate duplicates Z: 14 14.677 1.858 0.721 0.882 1.000 0.846 CB 0.921 14 residues pruned to eliminate duplicates Z: 10 4.502 1.837 0.491 0.513 0.778 0.444 CB 0.695 10 residues pruned to eliminate duplicates Z: 8 8.068 1.817 1.007 0.664 0.857 0.143 CB 0.838 8 residues pruned to eliminate duplicates Z: 13 11.899 1.910 0.703 0.641 1.000 0.417 CB 0.925 13 residues pruned to eliminate duplicates Z: 10 6.644 1.756 0.314 0.551 0.778 0.333 CB 1.174 10 residues pruned to eliminate duplicates Z: 12 9.047 1.720 0.747 0.646 0.818 0.545 CB 0.969 12 residues pruned to eliminate duplicates 7 0.945 1.430 0.522 0.385 1.000 0.333 CA 0.200 ? Z: 11 7.676 1.757 0.537 0.561 0.900 0.500 CA 0.942 11 residues pruned to eliminate duplicates Z: 7 8.057 1.736 0.875 0.716 0.833 0.667 CA 0.998 4 residues pruned to eliminate duplicates Z: 16 26.153 2.125 0.520 0.860 1.000 0.867 CB 1.537 16 residues pruned to eliminate duplicates Z: 15 29.177 2.245 0.681 0.849 1.000 0.714 CB 1.532 16 residues pruned to eliminate duplicates Z: 16 20.484 2.154 0.626 0.774 0.867 0.667 CB 1.368 16 residues pruned to eliminate duplicates Z: 13 9.575 2.134 0.568 0.534 0.750 0.500 CB 1.065 13 residues pruned to eliminate duplicates Z: 12 11.448 2.219 0.410 0.597 0.818 0.364 CB 1.229 12 residues pruned to eliminate duplicates Z: 11 13.018 2.272 0.487 0.634 0.800 0.600 CB 1.343 11 residues pruned to eliminate duplicates Z: 14 9.746 2.070 0.452 0.459 0.769 0.308 CB 1.219 14 residues pruned to eliminate duplicates Z: 16 14.821 2.109 0.282 0.666 0.933 0.400 CB 1.301 16 residues pruned to eliminate duplicates Z: 16 22.420 2.171 0.597 0.765 0.933 0.400 CB 1.415 16 residues pruned to eliminate duplicates Z: 17 20.622 2.117 0.508 0.787 1.000 0.750 CB 1.254 17 residues pruned to eliminate duplicates Z: 11 17.926 2.153 0.605 0.834 0.900 0.800 CB 1.366 11 residues pruned to eliminate duplicates Z: 12 18.020 2.137 0.564 0.740 1.000 0.727 CB 1.311 12 residues pruned to eliminate duplicates Z: 11 15.064 2.089 0.455 0.731 1.000 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 13 10.439 2.022 0.612 0.395 0.750 0.500 CB 1.378 13 residues pruned to eliminate duplicates Z: 14 14.501 2.145 0.595 0.480 0.923 0.462 CB 1.300 14 residues pruned to eliminate duplicates Z: 7 5.666 2.150 0.236 0.259 0.667 0.500 CA 1.721 7 residues pruned to eliminate duplicates Z: 10 14.103 1.943 0.666 0.655 0.889 0.778 CB 1.414 10 residues pruned to eliminate duplicates Z: 13 26.081 2.229 0.417 0.761 1.000 0.750 CA 1.891 14 residues pruned to eliminate duplicates Z: 10 14.443 1.946 0.402 0.760 0.889 0.778 CA 1.575 10 residues pruned to eliminate duplicates Z: 10 14.221 2.083 0.767 0.705 0.889 0.667 CB 1.202 10 residues pruned to eliminate duplicates Z: 14 20.354 2.103 0.466 0.704 1.000 0.846 CB 1.521 14 residues pruned to eliminate duplicates Z: 23 13.975 2.058 0.473 0.450 0.773 0.545 CB 1.340 20 residues pruned to eliminate duplicates Z: 8 10.147 1.919 0.531 0.624 1.000 0.571 CB 1.161 8 residues pruned to eliminate duplicates Z: 11 10.931 1.981 0.567 0.573 0.900 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 12 10.613 2.060 0.335 0.447 0.909 0.455 N 1.352 12 residues pruned to eliminate duplicates Z: 8 2.260 1.772 0.134 0.266 0.714 0.429 CB 0.776 8 residues pruned to eliminate duplicates Z: 8 7.193 1.936 0.606 0.392 0.857 0.429 N 1.144 8 residues pruned to eliminate duplicates Z: 7 5.112 1.904 0.307 0.247 0.833 0.500 N 1.348 7 residues pruned to eliminate duplicates Z: 10 6.235 1.971 0.290 0.252 0.889 0.333 CB 1.222 10 residues pruned to eliminate duplicates Z: 17 10.600 2.038 0.337 0.423 0.812 0.375 CB 1.297 17 residues pruned to eliminate duplicates Z: 19 9.694 1.877 0.589 0.396 0.722 0.222 CB 1.184 19 residues pruned to eliminate duplicates Z: 18 11.052 2.074 0.285 0.439 0.824 0.529 CB 1.301 18 residues pruned to eliminate duplicates Z: 10 7.242 2.102 -0.011 0.603 0.778 0.444 CB 1.354 10 residues pruned to eliminate duplicates Z: 6 9.709 2.253 0.332 0.704 1.000 0.400 CB 1.201 Z: 6 5.483 1.797 0.220 0.463 1.000 0.600 CA 1.162 12 residues pruned to eliminate duplicates Z: 27 11.821 2.041 0.204 0.467 0.846 0.346 CB 1.153 27 residues pruned to eliminate duplicates Z: 12 8.762 2.136 0.204 0.440 0.727 0.364 CB 1.503 12 residues pruned to eliminate duplicates Z: 19 14.607 2.051 0.304 0.461 0.944 0.500 CB 1.418 19 residues pruned to eliminate duplicates Z: 18 13.114 2.035 0.167 0.502 0.882 0.588 CB 1.515 18 residues pruned to eliminate duplicates Z: 14 10.769 2.109 0.139 0.463 0.846 0.615 CB 1.526 22 residues pruned to eliminate duplicates Z: 20 14.102 2.062 0.345 0.459 0.947 0.579 CB 1.284 20 residues pruned to eliminate duplicates Z: 21 10.579 2.038 0.163 0.412 0.800 0.550 CB 1.369 21 residues pruned to eliminate duplicates Z: 11 3.752 2.187 -0.115 0.312 0.800 0.400 CB 0.943 11 residues pruned to eliminate duplicates Z: 17 9.338 2.143 0.232 0.388 0.750 0.438 CB 1.328 17 residues pruned to eliminate duplicates Z: 28 16.031 2.108 0.201 0.496 0.889 0.556 CB 1.377 28 residues pruned to eliminate duplicates Z: 19 15.039 2.319 -0.031 0.532 0.944 0.556 CB 1.618 19 residues pruned to eliminate duplicates Z: 22 11.360 2.077 0.328 0.268 0.762 0.429 CB 1.536 22 residues pruned to eliminate duplicates Z: 24 15.157 2.094 0.208 0.501 0.913 0.435 CB 1.367 24 residues pruned to eliminate duplicates Z: 30 21.970 2.178 0.314 0.598 0.931 0.448 CB 1.395 31 residues pruned to eliminate duplicates Z: 22 13.056 2.153 0.342 0.428 0.762 0.381 CB 1.395 22 residues pruned to eliminate duplicates Z: 20 14.812 2.272 0.300 0.591 0.789 0.421 CB 1.337 20 residues pruned to eliminate duplicates Z: 20 14.100 2.219 0.241 0.495 0.842 0.474 CB 1.402 20 residues pruned to eliminate duplicates Z: 21 16.802 2.174 0.239 0.579 0.900 0.350 CB 1.436 21 residues pruned to eliminate duplicates Z: 22 22.042 2.223 0.341 0.626 1.000 0.524 CB 1.432 21 residues pruned to eliminate duplicates Z: 12 20.255 2.120 0.439 0.858 1.000 0.727 CB 1.475 11 residues pruned to eliminate duplicates Z: 14 17.685 2.069 0.483 0.691 0.846 0.615 CB 1.587 15 residues pruned to eliminate duplicates Z: 13 16.897 1.977 0.665 0.774 0.917 0.583 CB 1.269 13 residues pruned to eliminate duplicates Z: 23 16.418 2.203 0.211 0.527 0.955 0.455 CB 1.338 23 residues pruned to eliminate duplicates Z: 14 18.712 2.164 0.568 0.571 0.923 0.692 CB 1.548 14 residues pruned to eliminate duplicates Z: 16 15.785 2.241 0.523 0.685 0.867 0.533 CB 1.163 16 residues pruned to eliminate duplicates Z: 9 4.308 1.809 0.431 0.422 0.625 0.250 N 1.021 9 residues pruned to eliminate duplicates Z: 7 6.784 1.909 0.109 0.517 1.000 0.667 CA 1.286 7 residues pruned to eliminate duplicates Z: 6 6.258 1.982 -0.041 0.716 0.800 0.800 N 1.514 6 residues pruned to eliminate duplicates Z: 9 5.619 1.795 0.275 0.460 0.750 0.375 N 1.206 9 residues pruned to eliminate duplicates Z: 16 5.005 1.831 0.306 0.236 0.867 0.400 CB 0.847 10 residues pruned to eliminate duplicates Z: 10 12.357 1.992 0.141 0.685 1.000 0.556 CB 1.529 9 residues pruned to eliminate duplicates Z: 9 11.757 2.116 0.252 0.780 0.875 0.625 CB 1.402 9 residues pruned to eliminate duplicates Z: 9 9.393 2.034 0.068 0.782 0.875 0.500 CB 1.363 9 residues pruned to eliminate duplicates Z: 12 9.147 2.093 0.139 0.521 0.818 0.545 CB 1.386 18 residues pruned to eliminate duplicates Z: 8 12.571 2.117 0.565 0.685 0.857 0.571 CB 1.413 10 residues pruned to eliminate duplicates Z: 9 9.171 1.960 0.531 0.706 0.750 0.500 CB 1.195 9 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 13 E: 6 F: 14 G: 15 H: 12 I: 13 J: 16 K: 15 L: 48 M: 6 N: 10 CC for partial structure against native data = 14.55 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.717, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.824, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.857, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.836, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.823, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.811, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.801, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.786, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.780, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2051 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 400 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 23.140 2.229 0.608 0.872 1.000 0.778 CB 1.568 B: 7 9.284 2.001 0.288 0.478 0.833 0.833 N 1.805 C: 6 6.689 2.080 -0.287 0.632 1.000 1.000 CB 1.783 6 residues pruned to eliminate duplicates D: 7 7.383 1.787 0.244 0.681 0.833 0.667 CA 1.378 E: 6 10.112 1.934 0.441 0.741 0.800 0.600 CA 1.635 7 residues pruned to eliminate duplicates F: 8 6.137 1.947 0.046 0.484 0.714 0.571 CB 1.620 8 residues pruned to eliminate duplicates G: 6 6.764 1.993 0.218 0.453 1.000 0.600 CB 1.307 H: 7 8.200 2.199 0.263 0.456 0.833 0.500 CB 1.512 I: 9 4.344 1.643 0.096 0.492 0.875 0.625 CB 0.984 J: 14 9.956 1.836 0.345 0.751 0.846 0.462 CB 1.056 K: 6 8.828 2.338 0.071 0.662 0.800 0.400 CB 1.696 L: 15 20.651 2.235 0.532 0.884 0.929 0.571 CB 1.255 16 residues pruned to eliminate duplicates M: 30 19.528 2.091 0.356 0.479 0.828 0.483 CB 1.578 N: 12 11.497 1.948 0.396 0.746 0.909 0.636 CB 1.126 O: 13 14.378 2.006 0.211 0.621 1.000 0.667 CB 1.524 P: 14 23.062 2.131 0.392 0.818 0.923 0.769 CA 1.772 6 residues pruned to eliminate duplicates Q: 16 15.823 2.028 0.401 0.770 0.800 0.667 CB 1.415 16 residues pruned to eliminate duplicates R: 9 2.948 1.750 0.380 0.218 0.625 0.375 CB 0.962 S: 14 5.717 1.913 0.539 0.311 0.615 0.385 CB 1.079 T: 15 21.170 1.912 0.607 0.786 1.000 0.571 CB 1.432 11 residues pruned to eliminate duplicates U: 7 6.372 1.926 -0.094 0.579 0.833 0.500 N 1.658 V: 7 6.310 1.920 0.236 0.343 0.833 0.667 CB 1.545 W: 6 3.056 1.580 0.252 0.318 0.800 0.600 CB 1.056 X: 8 5.591 1.832 0.562 0.258 0.714 0.286 CB 1.363 Y: 8 16.058 2.193 0.518 0.772 1.000 0.286 CB 1.433 8 residues pruned to eliminate duplicates Z: 6 9.094 1.994 0.135 0.564 1.000 0.800 CB 1.689 Z: 7 5.691 2.000 0.107 0.579 0.667 0.667 CA 1.459 7 residues pruned to eliminate duplicates Z: 13 14.647 1.956 0.479 0.522 0.917 0.667 CB 1.560 13 residues pruned to eliminate duplicates Z: 10 19.641 2.138 0.174 0.859 1.000 0.889 CA 1.919 Z: 8 8.891 1.673 0.427 0.614 1.000 0.857 CA 1.264 7 residues pruned to eliminate duplicates Z: 6 6.533 1.960 0.074 0.349 1.000 0.600 N 1.635 6 residues pruned to eliminate duplicates Z: 9 8.673 2.241 0.162 0.612 1.000 0.500 CB 1.059 10 residues pruned to eliminate duplicates Z: 7 11.735 1.763 0.663 0.819 0.833 0.667 CB 1.487 Z: 11 4.291 1.794 0.015 0.374 0.700 0.300 N 1.218 Z: 22 10.149 2.149 0.099 0.356 0.762 0.429 CB 1.437 22 residues pruned to eliminate duplicates Z: 8 12.804 2.055 0.395 0.754 1.000 0.429 CB 1.346 8 residues pruned to eliminate duplicates Z: 14 18.220 2.380 0.440 0.848 0.846 0.538 CB 1.293 14 residues pruned to eliminate duplicates Z: 7 6.721 2.285 0.064 0.519 1.000 0.667 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 7.207 1.940 0.206 0.528 1.000 0.667 CA 1.223 7 residues pruned to eliminate duplicates Z: 10 3.441 1.538 0.291 0.278 0.667 0.333 O 1.114 Z: 8 6.870 1.787 0.667 0.381 0.857 0.286 CB 1.153 Z: 7 3.427 1.836 0.378 0.295 0.500 0.333 N 1.390 5 residues pruned to eliminate duplicates Z: 16 22.464 2.242 0.402 0.850 0.933 0.600 CB 1.464 16 residues pruned to eliminate duplicates Z: 7 8.984 2.041 0.250 0.542 0.833 0.333 CB 1.656 Z: 6 6.893 1.711 0.525 0.443 1.000 0.600 C 1.252 Z: 10 15.786 1.840 0.574 0.812 0.889 0.667 CB 1.557 9 residues pruned to eliminate duplicates Z: 9 5.028 2.030 0.072 0.601 0.875 0.500 CB 0.848 Z: 11 17.819 2.227 0.601 0.829 0.800 0.600 N 1.486 11 residues pruned to eliminate duplicates Z: 6 13.830 2.085 0.598 0.597 1.000 1.000 CB 1.692 6 residues pruned to eliminate duplicates Z: 9 15.159 1.923 0.306 0.833 1.000 0.625 N 1.601 9 residues pruned to eliminate duplicates Z: 8 8.110 2.021 0.399 0.714 0.714 0.714 CB 1.250 8 residues pruned to eliminate duplicates Z: 6 7.026 1.905 0.394 0.542 0.800 0.600 O 1.419 8 residues pruned to eliminate duplicates Z: 8 3.660 1.627 0.188 0.308 1.000 0.286 N 0.885 Z: 6 2.219 1.748 -0.046 0.309 0.600 0.400 N 1.226 Z: 19 10.538 2.116 0.154 0.433 0.833 0.611 CB 1.308 19 residues pruned to eliminate duplicates Z: 11 13.243 2.035 0.519 0.843 0.900 0.500 CB 1.122 11 residues pruned to eliminate duplicates Z: 8 6.352 2.051 0.222 0.653 0.857 0.857 CB 0.969 Z: 9 11.807 2.059 0.260 0.735 0.875 0.750 CA 1.489 9 residues pruned to eliminate duplicates Z: 10 4.158 1.709 0.552 0.197 0.667 0.444 CB 1.124 Z: 13 5.211 1.930 -0.045 0.433 0.750 0.417 CB 1.166 20 residues pruned to eliminate duplicates Z: 8 4.295 1.508 0.682 0.435 0.571 0.286 CB 1.198 Z: 16 18.360 2.233 0.421 0.761 0.800 0.667 CB 1.481 16 residues pruned to eliminate duplicates Z: 7 2.967 1.411 0.375 0.346 0.667 0.500 CB 1.107 Z: 8 3.440 1.797 0.029 0.509 0.857 0.714 CB 0.813 8 residues pruned to eliminate duplicates 6 1.641 1.749 -0.095 0.748 0.800 0.600 CB 0.464 ? Z: 7 8.031 1.689 0.335 0.613 1.000 0.500 N 1.307 5 residues pruned to eliminate duplicates Z: 7 14.130 1.969 0.383 0.788 1.000 0.667 N 1.644 7 residues pruned to eliminate duplicates Z: 10 4.554 1.751 0.169 0.422 0.667 0.444 N 1.206 10 residues pruned to eliminate duplicates Z: 6 2.950 1.261 1.324 0.607 0.600 0.600 CB 0.678 Z: 9 12.310 2.038 0.630 0.760 1.000 0.375 CB 1.039 9 residues pruned to eliminate duplicates Z: 8 4.079 2.038 0.150 0.142 0.857 0.429 CB 1.197 8 residues pruned to eliminate duplicates Z: 11 11.984 1.735 0.427 0.743 0.900 0.500 CA 1.368 11 residues pruned to eliminate duplicates Z: 13 6.114 1.738 0.398 0.363 0.833 0.250 CB 1.010 10 residues pruned to eliminate duplicates Z: 9 7.421 1.805 0.345 0.796 1.000 0.625 CB 0.834 Z: 8 10.768 2.065 -0.031 0.840 0.857 0.714 N 1.771 8 residues pruned to eliminate duplicates Z: 25 11.781 2.122 0.098 0.399 0.750 0.333 CB 1.531 25 residues pruned to eliminate duplicates Z: 9 12.078 1.901 0.421 0.791 0.875 0.750 N 1.399 9 residues pruned to eliminate duplicates Z: 7 6.444 2.150 -0.091 0.381 0.833 0.500 N 1.832 7 residues pruned to eliminate duplicates Z: 6 9.415 1.957 0.453 0.489 1.000 0.400 CA 1.497 7 1.411 1.284 0.082 0.249 0.833 0.667 CB 0.665 ? Z: 6 4.753 1.907 0.531 0.606 0.800 0.400 CB 0.823 7 1.895 1.926 0.151 0.270 0.500 0.333 CB 0.906 ? 6 1.497 1.957 0.513 0.470 0.600 0.400 CB 0.388 ? Z: 13 3.687 1.894 -0.007 0.364 0.750 0.333 CB 0.874 13 residues pruned to eliminate duplicates Z: 20 13.056 1.908 0.321 0.377 0.895 0.579 CB 1.513 20 residues pruned to eliminate duplicates Z: 13 11.712 2.268 0.054 0.426 0.833 0.333 CA 1.832 13 residues pruned to eliminate duplicates Z: 9 6.556 1.964 0.129 0.782 1.000 0.500 CB 0.815 9 residues pruned to eliminate duplicates Z: 14 21.988 2.013 0.536 0.827 0.923 0.692 CA 1.611 24 residues pruned to eliminate duplicates Z: 6 5.552 1.573 0.519 0.294 1.000 0.200 CA 1.309 Z: 6 2.784 1.475 0.442 0.628 0.600 0.400 N 0.865 Z: 11 13.644 2.041 0.783 0.828 0.800 0.500 CB 1.116 13 residues pruned to eliminate duplicates Z: 6 6.128 1.990 0.428 0.276 1.000 0.400 CA 1.243 6 residues pruned to eliminate duplicates Z: 17 13.684 2.179 0.174 0.383 0.938 0.500 CB 1.616 24 residues pruned to eliminate duplicates Z: 14 14.168 1.745 0.534 0.854 1.000 0.923 CB 1.084 7 residues pruned to eliminate duplicates Z: 9 15.761 1.865 0.502 0.867 1.000 0.875 CB 1.455 9 residues pruned to eliminate duplicates Z: 11 7.810 1.795 0.258 0.819 0.800 0.300 CB 1.037 11 residues pruned to eliminate duplicates Z: 6 4.154 1.725 0.003 0.610 1.000 0.600 O 0.968 Z: 16 18.299 2.242 0.239 0.500 1.000 0.533 CA 1.699 17 residues pruned to eliminate duplicates Z: 11 4.361 1.949 -0.200 0.320 0.900 0.300 CB 1.199 Z: 9 2.773 1.623 0.565 0.253 0.500 0.375 CA 1.025 Z: 7 7.809 1.928 0.233 0.554 1.000 0.833 CA 1.273 6 residues pruned to eliminate duplicates Z: 10 10.840 2.131 0.440 0.695 0.889 0.444 CB 1.108 10 residues pruned to eliminate duplicates Z: 11 16.409 1.870 0.866 0.826 0.900 0.400 CB 1.246 Z: 10 16.131 1.795 0.880 0.874 1.000 0.444 CB 1.160 10 residues pruned to eliminate duplicates Z: 19 12.383 2.113 -0.086 0.457 1.000 0.444 CB 1.580 19 residues pruned to eliminate duplicates Z: 6 4.268 1.428 0.357 0.417 1.000 0.400 CB 1.074 Z: 10 7.546 1.784 0.684 0.786 0.889 0.667 CB 0.732 10 residues pruned to eliminate duplicates Z: 17 9.874 2.006 0.203 0.376 0.812 0.500 CB 1.437 17 residues pruned to eliminate duplicates Z: 11 12.186 1.949 0.623 0.815 0.800 0.700 CB 1.158 11 residues pruned to eliminate duplicates Z: 8 11.805 1.949 0.471 0.651 0.857 0.429 CA 1.578 8 residues pruned to eliminate duplicates Z: 6 7.681 2.005 0.473 0.729 0.800 0.800 CB 1.183 6 residues pruned to eliminate duplicates Z: 6 8.636 2.116 0.388 0.705 0.800 0.800 C 1.365 Z: 11 12.659 1.952 0.504 0.843 0.900 0.500 CB 1.129 10 residues pruned to eliminate duplicates Z: 6 2.518 1.888 0.196 0.177 0.600 0.200 CB 1.227 Z: 14 12.427 1.830 0.320 0.629 1.000 0.538 N 1.264 14 residues pruned to eliminate duplicates Z: 10 6.886 1.793 0.248 0.379 0.889 0.667 N 1.313 Z: 8 8.449 1.838 0.333 0.411 1.000 0.286 CB 1.430 Z: 9 5.132 1.558 0.325 0.479 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 9 9.517 1.880 0.764 0.634 0.625 0.500 CB 1.432 9 residues pruned to eliminate duplicates Z: 6 3.365 1.809 0.668 0.101 0.800 0.600 CB 1.037 Z: 14 8.427 2.039 0.250 0.508 0.846 0.385 CB 1.075 11 residues pruned to eliminate duplicates Z: 8 3.517 1.699 0.089 0.520 0.714 0.286 CB 0.987 Z: 8 5.979 1.648 0.206 0.455 0.857 0.714 O 1.388 Z: 6 4.254 1.515 0.198 0.623 1.000 0.800 CB 0.934 Z: 8 3.948 2.038 0.484 0.353 0.429 0.286 CA 1.349 Z: 8 9.684 2.104 0.243 0.612 0.857 0.714 CB 1.469 8 residues pruned to eliminate duplicates Z: 14 18.807 1.996 0.503 0.877 1.000 0.923 CA 1.263 14 residues pruned to eliminate duplicates 8 1.457 1.422 -0.038 0.243 0.714 0.429 N 0.758 ? Z: 23 13.727 2.110 0.150 0.407 0.864 0.409 CB 1.540 35 residues pruned to eliminate duplicates Z: 10 5.074 1.546 0.651 0.347 0.778 0.444 N 1.006 Z: 6 13.165 2.008 0.557 0.642 1.000 0.600 CB 1.649 Z: 12 8.156 2.124 0.203 0.249 0.818 0.818 CB 1.572 12 residues pruned to eliminate duplicates Z: 11 5.805 1.817 0.247 0.465 0.800 0.300 N 1.049 11 residues pruned to eliminate duplicates Z: 10 3.230 1.507 0.012 0.439 0.778 0.333 CB 0.967 Z: 11 9.616 1.694 0.783 0.498 0.800 0.700 CB 1.261 11 residues pruned to eliminate duplicates Z: 9 4.960 1.508 0.746 0.763 0.875 0.625 N 0.602 9 residues pruned to eliminate duplicates Z: 6 8.906 2.186 0.341 0.523 1.000 0.200 CB 1.328 Using tripeptides from previous cycle as seeds Z: 8 7.943 2.056 -0.013 0.568 0.857 0.571 CB 1.615 16 residues pruned to eliminate duplicates Z: 6 6.497 1.884 0.643 0.577 0.800 0.200 CA 1.089 Z: 6 9.501 2.097 0.355 0.626 1.000 0.800 CB 1.328 5 residues pruned to eliminate duplicates Z: 6 8.515 1.753 0.619 0.652 1.000 0.800 CB 1.164 5 residues pruned to eliminate duplicates Z: 14 11.364 1.968 0.354 0.764 0.692 0.462 N 1.351 12 residues pruned to eliminate duplicates Z: 12 13.091 1.976 0.384 0.725 0.727 0.273 CA 1.619 12 residues pruned to eliminate duplicates 10 1.610 1.854 -0.024 0.224 0.556 0.333 N 0.737 ? Z: 13 10.403 1.862 0.575 0.733 0.667 0.500 N 1.246 14 residues pruned to eliminate duplicates Z: 12 12.912 2.044 0.332 0.796 0.727 0.545 N 1.518 12 residues pruned to eliminate duplicates Z: 11 13.968 2.061 0.560 0.706 0.800 0.600 CB 1.424 11 residues pruned to eliminate duplicates Z: 12 10.923 2.023 0.684 0.717 0.545 0.364 N 1.456 12 residues pruned to eliminate duplicates Z: 11 14.517 2.074 0.792 0.771 0.700 0.400 N 1.388 11 residues pruned to eliminate duplicates Z: 16 12.384 2.204 0.244 0.655 0.600 0.333 N 1.683 17 residues pruned to eliminate duplicates Z: 13 12.417 1.700 0.333 0.838 0.917 0.500 N 1.290 13 residues pruned to eliminate duplicates Z: 7 5.001 2.065 0.407 0.748 0.500 0.333 N 1.126 6 residues pruned to eliminate duplicates Z: 11 14.378 1.937 0.544 0.765 1.000 0.500 CB 1.202 11 residues pruned to eliminate duplicates Z: 10 11.697 2.000 0.554 0.756 1.000 0.556 CB 0.999 10 residues pruned to eliminate duplicates Z: 8 8.231 2.028 0.615 0.646 0.857 0.429 CB 0.967 8 residues pruned to eliminate duplicates Z: 8 8.854 2.110 0.353 0.609 0.857 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 9 9.956 2.029 0.579 0.580 0.875 0.500 CB 1.162 9 residues pruned to eliminate duplicates Z: 10 7.322 2.044 0.408 0.605 0.889 0.333 CB 0.863 10 residues pruned to eliminate duplicates Z: 8 5.457 1.952 0.183 0.528 1.000 0.571 CB 0.870 8 residues pruned to eliminate duplicates Z: 17 11.509 1.897 0.479 0.661 0.875 0.312 CB 1.010 16 residues pruned to eliminate duplicates Z: 12 17.823 2.104 0.413 0.773 1.000 0.636 CB 1.420 13 residues pruned to eliminate duplicates Z: 9 8.015 1.836 0.425 0.662 0.875 0.625 CB 1.065 9 residues pruned to eliminate duplicates Z: 15 12.227 1.965 0.645 0.560 0.714 0.357 CB 1.335 15 residues pruned to eliminate duplicates Z: 13 5.948 1.686 0.486 0.427 0.750 0.500 CB 0.986 13 residues pruned to eliminate duplicates Z: 15 14.243 1.967 0.424 0.478 0.929 0.500 CB 1.495 13 residues pruned to eliminate duplicates Z: 12 11.473 2.054 -0.078 0.682 1.000 0.636 N 1.544 12 residues pruned to eliminate duplicates Z: 15 11.806 1.985 0.106 0.547 0.929 0.500 CB 1.479 15 residues pruned to eliminate duplicates Z: 9 14.260 2.133 0.188 0.728 1.000 0.750 CB 1.620 9 residues pruned to eliminate duplicates Z: 14 14.208 2.026 0.260 0.581 0.923 0.615 CB 1.547 15 residues pruned to eliminate duplicates Z: 9 14.266 1.930 0.531 0.826 0.875 0.750 N 1.470 9 residues pruned to eliminate duplicates Z: 9 13.075 1.876 0.453 0.807 0.875 0.625 N 1.483 9 residues pruned to eliminate duplicates Z: 15 14.791 1.937 0.269 0.587 1.000 0.714 CB 1.479 15 residues pruned to eliminate duplicates Z: 14 15.486 2.030 0.296 0.569 1.000 0.692 CB 1.527 15 residues pruned to eliminate duplicates Z: 9 12.154 1.892 0.514 0.735 0.875 0.625 CB 1.389 8 residues pruned to eliminate duplicates Z: 8 3.998 1.906 0.349 0.380 0.857 0.429 CB 0.779 6 residues pruned to eliminate duplicates Z: 8 3.491 1.883 -0.051 0.468 1.000 0.571 CB 0.763 8 residues pruned to eliminate duplicates Z: 7 2.626 1.516 0.796 0.396 0.500 0.167 CB 0.879 3 residues pruned to eliminate duplicates Z: 6 3.210 1.684 0.550 0.383 0.600 0.200 CB 1.038 6 residues pruned to eliminate duplicates Z: 7 2.753 1.935 -0.031 0.272 0.667 0.500 CB 1.165 Z: 9 7.399 1.637 0.168 0.570 1.000 0.500 CB 1.278 Z: 6 7.035 1.876 0.024 0.759 1.000 0.600 N 1.301 5 residues pruned to eliminate duplicates Z: 6 6.243 1.651 -0.060 0.861 1.000 0.800 N 1.322 6 residues pruned to eliminate duplicates Z: 9 7.717 2.020 0.204 0.428 0.750 0.250 CB 1.611 16 residues pruned to eliminate duplicates Z: 6 9.026 1.826 0.323 0.609 1.000 0.800 O 1.507 5 residues pruned to eliminate duplicates Z: 8 9.710 1.800 0.327 0.665 1.000 0.571 CB 1.319 11 residues pruned to eliminate duplicates Z: 10 8.155 1.740 0.067 0.617 1.000 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 12 7.163 1.991 0.025 0.351 0.818 0.364 CB 1.521 12 residues pruned to eliminate duplicates Z: 10 14.314 1.923 0.494 0.820 1.000 0.556 CB 1.258 10 residues pruned to eliminate duplicates Z: 15 17.089 1.777 0.722 0.873 1.000 0.714 CA 1.087 15 residues pruned to eliminate duplicates Z: 12 18.987 1.766 0.736 0.766 1.000 0.545 CB 1.475 12 residues pruned to eliminate duplicates Z: 10 14.365 2.058 0.832 0.671 0.889 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 11 13.972 1.943 0.681 0.729 1.000 0.800 CB 1.101 11 residues pruned to eliminate duplicates Z: 9 10.736 2.141 0.529 0.609 0.750 0.625 CB 1.394 9 residues pruned to eliminate duplicates Z: 12 16.054 1.906 0.612 0.662 0.909 0.455 CB 1.491 12 residues pruned to eliminate duplicates Z: 12 10.572 1.974 0.587 0.562 0.636 0.455 CB 1.506 12 residues pruned to eliminate duplicates Z: 11 12.565 1.849 0.998 0.481 0.800 0.500 CB 1.370 11 residues pruned to eliminate duplicates Z: 13 14.760 1.913 0.725 0.634 0.750 0.583 CB 1.518 14 residues pruned to eliminate duplicates Z: 11 16.643 1.859 0.906 0.871 0.900 0.700 CB 1.204 10 residues pruned to eliminate duplicates Z: 14 21.111 1.837 1.073 0.838 1.000 0.769 CB 1.150 13 residues pruned to eliminate duplicates Z: 13 17.329 1.787 0.993 0.728 1.000 0.333 CB 1.143 13 residues pruned to eliminate duplicates Z: 6 5.189 2.148 0.351 0.580 0.600 0.400 CB 1.234 6 residues pruned to eliminate duplicates Z: 14 22.638 2.347 0.286 0.775 1.000 0.462 CB 1.632 14 residues pruned to eliminate duplicates Z: 12 17.799 2.312 0.730 0.598 0.818 0.636 CB 1.493 12 residues pruned to eliminate duplicates Z: 15 16.583 2.327 0.488 0.724 0.714 0.357 CB 1.464 15 residues pruned to eliminate duplicates Z: 16 19.400 2.243 0.559 0.719 0.867 0.600 CB 1.356 16 residues pruned to eliminate duplicates Z: 12 16.946 2.362 0.780 0.533 0.727 0.545 CB 1.618 12 residues pruned to eliminate duplicates Z: 14 17.156 2.262 0.531 0.668 0.846 0.538 CB 1.390 14 residues pruned to eliminate duplicates Z: 16 19.572 2.229 0.476 0.823 0.933 0.667 CB 1.243 16 residues pruned to eliminate duplicates Z: 12 17.550 2.212 0.301 0.808 1.000 0.455 CB 1.405 12 residues pruned to eliminate duplicates Z: 13 17.808 2.234 0.350 0.738 0.917 0.500 N 1.501 13 residues pruned to eliminate duplicates Z: 12 17.381 2.146 0.440 0.734 1.000 0.636 CB 1.374 10 residues pruned to eliminate duplicates Z: 10 10.661 2.262 0.260 0.794 0.889 0.667 CB 1.084 10 residues pruned to eliminate duplicates Z: 15 15.405 2.123 0.854 0.640 0.857 0.571 CB 1.071 16 residues pruned to eliminate duplicates Z: 9 15.960 2.135 0.207 0.715 1.000 0.750 N 1.801 9 residues pruned to eliminate duplicates Z: 12 5.324 1.901 0.728 0.157 0.455 0.364 CA 1.635 12 residues pruned to eliminate duplicates Z: 10 10.860 2.132 0.122 0.717 0.778 0.667 CA 1.599 10 residues pruned to eliminate duplicates Z: 14 13.917 1.997 0.373 0.654 0.846 0.615 N 1.442 14 residues pruned to eliminate duplicates Z: 11 17.043 2.008 0.558 0.668 1.000 0.500 N 1.475 11 residues pruned to eliminate duplicates Z: 12 26.313 2.198 0.655 0.805 1.000 0.818 CA 1.671 12 residues pruned to eliminate duplicates Z: 14 23.227 2.159 0.585 0.806 0.846 0.692 CA 1.703 14 residues pruned to eliminate duplicates Z: 8 14.368 2.021 1.045 0.624 0.714 0.429 N 1.638 8 residues pruned to eliminate duplicates Z: 9 13.183 2.060 0.386 0.645 1.000 0.625 CA 1.426 9 residues pruned to eliminate duplicates Z: 7 4.616 1.898 0.114 0.556 0.667 0.500 CA 1.266 7 residues pruned to eliminate duplicates Z: 7 6.377 2.264 0.607 0.629 0.500 0.333 N 1.268 7 residues pruned to eliminate duplicates Z: 13 14.526 2.232 0.215 0.620 0.833 0.500 N 1.656 13 residues pruned to eliminate duplicates Z: 10 10.125 2.064 0.169 0.621 0.889 0.778 N 1.403 10 residues pruned to eliminate duplicates Z: 19 14.455 2.015 0.381 0.395 0.889 0.444 CB 1.540 16 residues pruned to eliminate duplicates Z: 7 5.533 1.901 1.095 0.405 0.500 0.333 CB 1.253 7 residues pruned to eliminate duplicates Z: 9 15.996 2.233 0.687 0.695 0.875 0.375 CA 1.435 9 residues pruned to eliminate duplicates Z: 7 10.975 2.260 0.650 0.530 0.833 0.167 CB 1.400 Z: 14 14.683 2.252 0.228 0.527 0.923 0.308 CB 1.552 21 residues pruned to eliminate duplicates Z: 15 14.218 2.229 0.128 0.463 0.857 0.357 CB 1.831 15 residues pruned to eliminate duplicates Z: 30 23.673 2.261 0.349 0.582 0.862 0.552 CB 1.545 30 residues pruned to eliminate duplicates Z: 6 3.194 2.024 0.068 0.230 0.600 0.600 CB 1.508 6 residues pruned to eliminate duplicates Z: 10 9.265 2.046 0.230 0.319 0.889 0.444 N 1.686 10 residues pruned to eliminate duplicates Z: 16 22.274 2.240 0.418 0.600 0.933 0.400 CB 1.764 16 residues pruned to eliminate duplicates Z: 30 15.255 2.174 0.158 0.417 0.793 0.448 CB 1.548 30 residues pruned to eliminate duplicates Z: 24 13.612 2.103 0.136 0.394 0.783 0.391 CB 1.698 24 residues pruned to eliminate duplicates Z: 29 19.140 2.242 0.253 0.417 0.929 0.536 CB 1.512 29 residues pruned to eliminate duplicates Z: 30 24.005 2.275 0.477 0.504 0.862 0.517 CB 1.533 30 residues pruned to eliminate duplicates Z: 24 14.182 2.206 0.219 0.337 0.826 0.478 CB 1.591 24 residues pruned to eliminate duplicates Z: 21 11.378 2.145 0.172 0.314 0.800 0.300 CB 1.555 21 residues pruned to eliminate duplicates Z: 19 14.768 2.332 0.060 0.460 0.944 0.556 CB 1.552 19 residues pruned to eliminate duplicates Z: 19 9.126 2.175 -0.110 0.342 0.889 0.389 CB 1.485 19 residues pruned to eliminate duplicates Z: 24 14.663 2.188 0.200 0.402 0.826 0.478 CB 1.563 24 residues pruned to eliminate duplicates Z: 20 14.995 2.233 0.169 0.459 0.947 0.421 CB 1.451 20 residues pruned to eliminate duplicates Z: 26 16.594 2.123 0.383 0.509 0.880 0.400 CB 1.273 26 residues pruned to eliminate duplicates Z: 12 18.162 2.111 0.513 0.747 0.909 0.364 CB 1.512 11 residues pruned to eliminate duplicates Z: 12 17.084 2.252 0.449 0.655 0.909 0.364 CB 1.505 13 residues pruned to eliminate duplicates Z: 12 22.058 2.080 0.601 0.802 1.000 0.727 CB 1.534 12 residues pruned to eliminate duplicates Z: 15 18.373 2.022 0.486 0.730 0.929 0.643 CB 1.431 15 residues pruned to eliminate duplicates Z: 26 18.483 2.178 0.304 0.449 0.960 0.480 CB 1.428 26 residues pruned to eliminate duplicates Z: 31 27.618 2.282 0.399 0.579 0.967 0.500 CB 1.515 31 residues pruned to eliminate duplicates Z: 26 19.164 2.234 0.333 0.501 0.920 0.480 CB 1.398 26 residues pruned to eliminate duplicates Z: 7 6.452 1.722 0.487 0.398 0.833 0.500 CB 1.374 Z: 7 8.425 2.144 0.072 0.777 1.000 0.833 CB 1.172 8 residues pruned to eliminate duplicates Z: 7 10.853 2.120 0.348 0.767 1.000 0.500 CB 1.223 22 residues pruned to eliminate duplicates Z: 9 8.311 1.944 0.343 0.780 1.000 0.500 CB 0.879 7 residues pruned to eliminate duplicates Z: 8 9.449 2.147 0.192 0.788 1.000 0.714 CB 1.084 9 residues pruned to eliminate duplicates Z: 6 4.050 1.755 0.142 0.760 0.800 0.600 CB 0.896 5 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 10 E: 12 F: 14 G: 15 H: 12 I: 8 J: 15 K: 16 L: 48 M: 6 N: 9 CC for partial structure against native data = 14.85 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.733, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.849, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.885, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.861, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.845, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.830, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.819, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.808, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2081 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 409 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.102 2.175 0.045 0.652 1.000 0.833 CB 1.107 B: 7 9.039 2.093 -0.022 0.629 1.000 0.667 CB 1.597 C: 6 9.059 2.298 0.103 0.644 1.000 0.800 CB 1.398 7 residues pruned to eliminate duplicates D: 6 9.192 2.235 0.008 0.765 1.000 1.000 CB 1.442 7 residues pruned to eliminate duplicates E: 14 15.840 2.132 0.087 0.822 0.923 0.846 CA 1.554 F: 12 7.608 1.828 0.235 0.731 0.727 0.182 CB 1.135 G: 7 9.583 2.229 0.152 0.668 1.000 1.000 CB 1.304 5 residues pruned to eliminate duplicates H: 18 8.631 2.095 0.135 0.460 0.882 0.529 CB 1.040 I: 10 7.931 1.831 0.105 0.589 1.000 0.667 CB 1.199 7 residues pruned to eliminate duplicates J: 6 4.737 1.951 -0.094 0.724 0.800 0.800 N 1.224 6 residues pruned to eliminate duplicates K: 10 5.903 2.101 0.195 0.591 0.667 0.556 CB 1.078 L: 11 13.852 2.031 0.375 0.761 0.900 0.700 CB 1.382 M: 11 13.923 2.044 0.430 0.898 1.000 0.800 CB 1.077 N: 10 12.710 1.914 0.312 0.786 0.889 0.667 CB 1.476 9 residues pruned to eliminate duplicates O: 7 5.138 2.020 0.130 0.364 0.833 0.500 N 1.276 P: 10 8.248 1.795 0.613 0.563 0.778 0.556 CB 1.148 Q: 6 8.040 2.178 -0.273 0.826 1.000 1.000 CA 1.713 6 residues pruned to eliminate duplicates R: 8 8.673 2.327 0.370 0.526 0.571 0.143 CA 1.754 S: 14 24.898 2.114 0.592 0.841 1.000 0.615 CA 1.530 15 residues pruned to eliminate duplicates T: 10 10.743 1.831 0.114 0.826 0.889 0.667 CB 1.488 U: 10 9.805 2.121 0.248 0.805 1.000 0.889 CB 0.946 10 residues pruned to eliminate duplicates V: 9 12.184 2.104 -0.131 0.851 1.000 0.750 N 1.744 9 residues pruned to eliminate duplicates W: 9 6.903 1.882 0.192 0.346 1.000 0.375 CB 1.286 X: 6 9.267 2.021 0.108 0.827 1.000 1.000 CB 1.395 6 residues pruned to eliminate duplicates Y: 6 6.272 2.139 0.222 0.268 0.800 0.600 CA 1.747 Z: 6 6.679 2.304 0.291 0.649 1.000 0.400 CB 0.874 Z: 8 6.956 2.178 -0.017 0.778 0.857 0.429 CB 1.121 9 residues pruned to eliminate duplicates Z: 7 5.715 1.804 0.282 0.372 1.000 0.500 CB 1.157 5 residues pruned to eliminate duplicates Z: 6 3.975 1.933 0.222 0.543 0.800 0.200 CB 0.902 Z: 6 6.714 2.051 0.122 0.493 1.000 0.600 CB 1.314 6 residues pruned to eliminate duplicates Z: 6 6.095 1.962 0.718 0.821 1.000 0.400 CB 0.612 Z: 9 15.191 2.230 0.714 0.761 0.750 0.625 CB 1.486 Z: 10 16.552 1.911 0.262 0.884 1.000 0.889 CB 1.653 10 residues pruned to eliminate duplicates Z: 7 6.222 2.052 0.615 0.695 0.667 0.333 CB 0.962 5 residues pruned to eliminate duplicates Z: 6 5.543 2.018 0.276 0.382 0.800 0.400 CB 1.365 Z: 6 4.144 1.630 0.131 0.441 0.800 0.400 CB 1.336 Z: 9 9.467 2.037 0.139 0.540 1.000 0.625 CB 1.388 7 residues pruned to eliminate duplicates Z: 6 8.783 2.038 0.361 0.490 1.000 0.600 CB 1.431 6 residues pruned to eliminate duplicates Z: 7 5.927 2.145 0.428 0.450 0.833 0.667 CA 0.998 7 residues pruned to eliminate duplicates Z: 7 2.536 1.256 0.419 0.373 0.667 0.500 O 0.998 Z: 13 23.416 2.110 0.547 0.875 0.917 0.750 N 1.643 13 residues pruned to eliminate duplicates Z: 12 4.135 1.875 0.559 0.277 0.636 0.545 CB 0.863 Z: 6 4.046 2.159 0.551 0.352 0.600 0.600 CB 1.058 Z: 6 4.906 1.870 0.742 0.442 0.800 0.600 CB 0.894 Z: 6 6.549 1.841 -0.081 0.783 1.000 0.800 CB 1.348 Z: 16 18.632 2.049 0.229 0.887 1.000 0.733 CB 1.378 22 residues pruned to eliminate duplicates Z: 13 25.382 2.141 0.560 0.861 0.917 0.667 N 1.758 13 residues pruned to eliminate duplicates Z: 9 3.800 1.466 0.372 0.238 0.875 0.125 CB 1.035 Z: 12 17.791 2.238 0.427 0.826 0.909 0.727 N 1.394 12 residues pruned to eliminate duplicates Z: 12 25.075 2.314 0.242 0.892 1.000 0.818 CA 1.891 12 residues pruned to eliminate duplicates Z: 7 5.114 1.842 0.424 0.730 0.833 0.667 CB 0.777 Z: 8 3.854 1.693 0.271 0.518 0.714 0.571 N 0.931 Z: 9 9.403 1.950 0.216 0.384 1.000 0.500 CB 1.586 10 residues pruned to eliminate duplicates Z: 10 17.377 2.066 0.769 0.871 1.000 0.889 CB 1.156 10 residues pruned to eliminate duplicates Z: 6 3.305 1.448 -0.200 0.566 1.000 0.600 CB 1.197 Z: 6 5.093 1.809 0.337 0.369 0.800 0.400 CB 1.355 6 residues pruned to eliminate duplicates Z: 15 10.751 1.585 0.659 0.723 0.786 0.286 CB 1.138 11 residues pruned to eliminate duplicates Z: 7 3.528 1.779 0.337 0.393 0.667 0.500 CB 1.017 Z: 13 11.848 1.595 0.428 0.815 1.000 0.750 CB 1.142 10 residues pruned to eliminate duplicates Z: 9 7.011 1.862 0.568 0.787 0.875 0.875 CB 0.754 Z: 8 8.760 2.129 -0.168 0.800 1.000 0.714 CB 1.438 Z: 8 7.806 1.842 0.183 0.525 0.857 0.571 O 1.542 8 residues pruned to eliminate duplicates Z: 6 7.637 2.131 0.021 0.358 1.000 0.400 CB 1.830 6 residues pruned to eliminate duplicates Z: 14 19.536 2.149 0.254 0.864 1.000 0.769 CA 1.475 14 residues pruned to eliminate duplicates Z: 16 12.117 2.151 0.257 0.836 0.800 0.400 CB 1.082 16 residues pruned to eliminate duplicates Z: 12 13.637 1.906 0.590 0.805 0.818 0.364 CB 1.271 12 residues pruned to eliminate duplicates Z: 10 14.799 2.029 0.493 0.832 0.889 0.889 CB 1.375 10 residues pruned to eliminate duplicates Z: 17 9.316 2.017 -0.033 0.468 0.938 0.625 CB 1.317 16 residues pruned to eliminate duplicates Z: 6 2.137 1.399 -0.043 0.339 0.800 0.600 O 1.063 Z: 8 7.208 1.969 0.074 0.781 0.714 0.714 CB 1.407 8 residues pruned to eliminate duplicates Z: 7 10.658 2.133 -0.095 0.865 1.000 1.000 CB 1.651 7 residues pruned to eliminate duplicates Z: 12 20.090 2.062 0.543 0.776 1.000 0.636 CB 1.492 11 residues pruned to eliminate duplicates Z: 9 3.489 1.523 0.418 0.304 0.750 0.375 CB 0.946 Z: 11 16.509 2.351 -0.078 0.903 1.000 1.000 CA 1.717 11 residues pruned to eliminate duplicates Z: 13 7.967 1.799 0.523 0.829 0.667 0.500 CB 0.947 8 residues pruned to eliminate duplicates Z: 10 2.305 1.747 0.265 0.176 0.556 0.222 CB 0.925 Z: 14 12.656 1.922 0.617 0.784 0.923 0.692 CB 0.953 14 residues pruned to eliminate duplicates Z: 15 21.381 2.013 0.500 0.850 0.857 0.857 CA 1.636 15 residues pruned to eliminate duplicates Z: 13 7.483 1.795 0.116 0.448 0.917 0.500 CB 1.241 Z: 9 9.148 1.978 0.423 0.580 0.875 0.500 CB 1.216 Z: 9 12.837 1.945 0.262 0.807 1.000 0.750 CB 1.415 11 residues pruned to eliminate duplicates Z: 9 3.909 1.528 0.433 0.309 0.875 0.625 N 0.892 Z: 7 4.808 1.328 0.687 0.557 1.000 0.667 CB 0.828 7 residues pruned to eliminate duplicates Z: 12 8.424 1.879 0.144 0.657 0.727 0.364 CB 1.403 10 residues pruned to eliminate duplicates Z: 9 8.291 2.013 0.261 0.503 0.750 0.375 CB 1.535 9 residues pruned to eliminate duplicates Z: 9 2.918 1.724 0.378 0.194 0.500 0.375 CB 1.252 Z: 10 10.400 2.118 0.419 0.594 0.667 0.333 CA 1.582 8 residues pruned to eliminate duplicates Z: 7 7.551 1.834 0.116 0.485 1.000 0.667 CA 1.529 7 residues pruned to eliminate duplicates Z: 6 5.402 1.686 -0.115 0.752 1.000 0.800 CA 1.293 Z: 15 18.916 2.240 0.436 0.845 0.786 0.571 CB 1.487 15 residues pruned to eliminate duplicates Z: 8 4.481 1.736 0.389 0.417 0.714 0.429 CB 1.072 7 residues pruned to eliminate duplicates Z: 12 5.757 1.654 0.120 0.492 0.727 0.455 CB 1.299 Z: 12 5.618 1.683 0.431 0.459 1.000 0.545 CB 0.734 Z: 6 7.375 1.874 0.176 0.779 1.000 0.800 CA 1.170 7 residues pruned to eliminate duplicates Z: 11 7.709 1.967 0.148 0.620 0.800 0.400 CB 1.205 11 residues pruned to eliminate duplicates Z: 6 7.956 1.900 0.385 0.540 1.000 0.600 CB 1.300 8 residues pruned to eliminate duplicates Z: 7 6.666 1.887 0.186 0.620 1.000 0.667 O 1.085 10 residues pruned to eliminate duplicates Z: 8 9.763 1.871 0.493 0.659 0.714 0.286 N 1.595 Z: 13 9.784 1.874 0.521 0.784 0.917 0.667 CB 0.842 13 residues pruned to eliminate duplicates Z: 14 20.248 1.955 0.651 0.758 0.923 0.538 CB 1.498 14 residues pruned to eliminate duplicates Z: 6 3.163 1.348 0.800 0.529 0.800 0.400 CB 0.708 Z: 7 4.307 1.617 0.544 0.319 0.833 0.667 CB 1.032 Z: 9 4.681 1.651 0.344 0.345 0.750 0.375 CB 1.176 Z: 11 13.630 2.004 0.505 0.512 0.900 0.600 CB 1.570 17 residues pruned to eliminate duplicates Z: 8 8.091 1.637 0.799 0.561 0.857 0.571 CB 1.142 Z: 7 4.981 2.100 0.495 0.545 0.833 0.833 CB 0.744 Z: 7 2.753 1.580 -0.035 0.383 0.833 0.667 CB 1.003 Z: 6 2.206 1.445 0.031 0.530 1.000 0.400 CB 0.643 4 residues pruned to eliminate duplicates Z: 6 7.705 2.313 -0.078 0.841 0.800 0.800 CB 1.506 6 residues pruned to eliminate duplicates Z: 10 3.813 1.897 -0.011 0.240 0.778 0.333 CB 1.177 Z: 6 3.562 1.383 0.305 0.586 0.800 0.600 O 1.015 Z: 10 3.971 1.827 -0.086 0.242 0.778 0.222 CB 1.374 15 residues pruned to eliminate duplicates Z: 6 2.561 1.622 0.067 0.387 0.600 0.600 CA 1.244 Z: 6 3.945 1.434 0.673 0.296 0.800 0.400 O 1.156 Z: 16 13.263 1.822 0.345 0.637 0.800 0.400 CB 1.536 16 residues pruned to eliminate duplicates Z: 10 8.402 1.736 0.497 0.563 0.889 0.444 CB 1.140 11 residues pruned to eliminate duplicates Z: 8 12.063 1.937 0.135 0.853 1.000 0.857 CB 1.533 8 residues pruned to eliminate duplicates Z: 20 12.641 2.099 0.030 0.440 0.947 0.474 CB 1.505 30 residues pruned to eliminate duplicates Z: 9 3.705 1.779 0.429 0.243 0.500 0.500 N 1.385 Z: 6 6.250 1.792 0.771 0.766 0.800 0.600 N 0.869 6 residues pruned to eliminate duplicates Z: 8 3.314 1.729 0.280 0.402 0.571 0.286 CB 1.098 8 residues pruned to eliminate duplicates Z: 7 7.008 1.911 0.900 0.874 0.667 0.667 CB 0.860 Z: 7 6.086 1.979 0.154 0.516 0.833 0.667 CB 1.285 Z: 10 6.780 1.878 0.191 0.491 0.889 0.333 CB 1.147 10 residues pruned to eliminate duplicates Z: 7 3.696 2.148 0.414 0.333 0.667 0.500 CA 0.895 Z: 6 4.453 1.929 0.301 0.479 0.600 0.600 N 1.350 6 residues pruned to eliminate duplicates Z: 8 3.186 1.637 0.483 0.231 0.714 0.571 CB 0.950 Z: 10 11.859 1.783 0.261 0.822 1.000 1.000 CB 1.330 11 residues pruned to eliminate duplicates Z: 6 8.432 2.233 0.076 0.654 1.000 0.800 CB 1.360 Z: 13 12.618 1.961 0.708 0.801 0.833 0.833 CB 1.003 13 residues pruned to eliminate duplicates Z: 9 3.280 1.593 -0.014 0.548 0.875 0.625 CB 0.805 Z: 8 4.590 1.783 0.587 0.410 0.857 0.571 CB 0.786 Z: 8 4.995 1.976 0.609 0.439 0.857 0.714 CB 0.738 Z: 23 6.522 1.884 -0.034 0.348 0.773 0.318 CB 1.166 23 residues pruned to eliminate duplicates Z: 8 3.582 1.389 0.594 0.244 0.857 0.286 CB 0.959 Z: 12 16.223 1.919 0.557 0.830 1.000 0.727 CB 1.231 12 residues pruned to eliminate duplicates Z: 7 5.462 2.011 0.213 0.518 0.833 0.667 CA 1.077 5 residues pruned to eliminate duplicates Z: 6 2.361 1.819 0.546 0.273 0.600 0.600 CB 0.809 Z: 8 4.096 1.654 0.280 0.473 0.857 0.429 CB 0.877 Z: 8 3.712 1.852 0.807 0.458 0.714 0.714 CB 0.612 8 residues pruned to eliminate duplicates Z: 14 16.923 1.665 0.903 0.872 0.923 0.385 CB 1.169 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.066 2.021 0.235 0.477 1.000 0.600 CB 1.480 6 residues pruned to eliminate duplicates Z: 7 4.045 1.913 0.174 0.389 0.833 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 6 7.934 1.972 0.167 0.612 1.000 0.200 CA 1.386 6 residues pruned to eliminate duplicates Z: 6 6.137 2.011 0.394 0.564 0.800 0.600 CA 1.150 5 residues pruned to eliminate duplicates Z: 7 8.962 1.937 0.455 0.492 1.000 0.667 CB 1.309 Z: 7 8.765 1.675 0.557 0.516 1.000 0.500 CB 1.351 7 residues pruned to eliminate duplicates Z: 8 8.068 1.896 0.524 0.407 1.000 0.714 CB 1.164 8 residues pruned to eliminate duplicates Z: 9 6.992 1.778 0.413 0.359 1.000 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 9 8.866 1.686 0.563 0.443 1.000 0.500 CB 1.262 14 residues pruned to eliminate duplicates Z: 13 12.702 1.805 0.590 0.660 0.750 0.333 N 1.468 14 residues pruned to eliminate duplicates Z: 12 14.086 1.950 0.491 0.835 0.727 0.636 N 1.505 13 residues pruned to eliminate duplicates Z: 12 13.846 1.940 0.380 0.762 0.818 0.364 N 1.510 11 residues pruned to eliminate duplicates Z: 13 13.107 1.876 0.488 0.812 0.833 0.583 N 1.240 14 residues pruned to eliminate duplicates Z: 10 12.875 1.994 0.675 0.859 0.778 0.667 N 1.216 10 residues pruned to eliminate duplicates Z: 21 15.303 1.957 0.412 0.668 0.750 0.300 CA 1.413 13 residues pruned to eliminate duplicates Z: 12 16.449 1.911 1.028 0.866 0.727 0.455 N 1.289 12 residues pruned to eliminate duplicates Z: 11 11.691 1.931 0.667 0.800 0.700 0.400 N 1.263 11 residues pruned to eliminate duplicates Z: 13 9.921 1.817 0.580 0.761 0.667 0.333 N 1.186 13 residues pruned to eliminate duplicates Z: 12 8.872 1.868 0.568 0.694 0.636 0.545 N 1.202 12 residues pruned to eliminate duplicates Z: 13 11.112 2.017 0.360 0.523 0.833 0.250 CB 1.372 11 residues pruned to eliminate duplicates Z: 15 18.547 2.007 0.573 0.795 0.929 0.571 CB 1.306 12 residues pruned to eliminate duplicates Z: 9 10.878 2.277 0.208 0.690 0.875 0.375 CB 1.343 9 residues pruned to eliminate duplicates Z: 12 8.842 2.083 0.170 0.500 0.909 0.182 CB 1.204 12 residues pruned to eliminate duplicates Z: 11 11.547 2.159 0.450 0.522 0.900 0.500 CB 1.268 11 residues pruned to eliminate duplicates Z: 16 8.757 1.904 0.211 0.474 0.800 0.333 CB 1.258 16 residues pruned to eliminate duplicates Z: 9 10.422 1.953 0.673 0.731 0.875 0.750 CB 1.047 9 residues pruned to eliminate duplicates Z: 11 10.941 2.023 0.706 0.699 0.800 0.400 CB 1.045 11 residues pruned to eliminate duplicates Z: 16 16.093 1.982 0.429 0.627 0.933 0.600 CB 1.394 16 residues pruned to eliminate duplicates Z: 16 12.092 1.971 0.519 0.575 0.733 0.467 CB 1.323 16 residues pruned to eliminate duplicates Z: 14 12.259 2.024 0.746 0.639 0.846 0.538 CB 0.998 14 residues pruned to eliminate duplicates Z: 12 11.628 2.086 0.297 0.478 0.909 0.364 CB 1.458 12 residues pruned to eliminate duplicates Z: 16 15.175 1.928 0.273 0.568 1.000 0.600 CB 1.495 16 residues pruned to eliminate duplicates Z: 6 4.895 1.753 0.500 0.239 0.800 0.200 CB 1.408 6 residues pruned to eliminate duplicates Z: 14 12.268 1.962 0.371 0.511 0.923 0.462 CB 1.356 14 residues pruned to eliminate duplicates Z: 9 6.888 2.140 -0.093 0.334 0.875 0.500 CB 1.719 9 residues pruned to eliminate duplicates Z: 12 8.469 1.856 0.185 0.418 0.909 0.364 N 1.391 12 residues pruned to eliminate duplicates Z: 15 13.335 1.971 0.287 0.538 0.929 0.571 CB 1.459 15 residues pruned to eliminate duplicates Z: 13 12.657 2.045 0.322 0.444 0.917 0.500 CB 1.562 13 residues pruned to eliminate duplicates Z: 15 13.142 1.943 0.381 0.493 0.929 0.429 CB 1.420 15 residues pruned to eliminate duplicates Z: 15 13.189 1.953 0.237 0.534 0.929 0.429 N 1.519 15 residues pruned to eliminate duplicates Z: 9 8.873 1.967 0.287 0.581 0.750 0.375 CB 1.528 9 residues pruned to eliminate duplicates Z: 14 16.655 2.014 0.311 0.539 1.000 0.615 CB 1.683 14 residues pruned to eliminate duplicates Z: 10 15.220 1.719 0.773 0.725 1.000 0.444 CB 1.360 9 residues pruned to eliminate duplicates Z: 7 5.034 1.604 0.784 0.546 0.667 0.500 CB 1.031 7 residues pruned to eliminate duplicates Z: 7 4.563 1.919 -0.132 0.323 1.000 0.833 CB 1.359 7 residues pruned to eliminate duplicates Z: 9 4.421 1.694 0.180 0.538 1.000 0.625 CB 0.753 6 residues pruned to eliminate duplicates Z: 8 5.553 1.892 0.039 0.384 1.000 0.429 CB 1.208 8 residues pruned to eliminate duplicates Z: 8 5.321 1.801 0.345 0.430 0.714 0.286 CB 1.250 8 residues pruned to eliminate duplicates Z: 10 6.522 1.931 0.318 0.369 0.889 0.333 CB 1.106 9 residues pruned to eliminate duplicates Z: 8 6.336 1.416 0.125 0.880 1.000 0.571 O 1.090 Z: 6 6.958 1.820 0.447 0.649 0.800 0.400 N 1.286 6 residues pruned to eliminate duplicates Z: 10 6.758 1.814 0.099 0.569 0.778 0.444 N 1.358 10 residues pruned to eliminate duplicates Z: 6 6.612 1.716 -0.006 0.660 1.000 0.600 O 1.494 5 residues pruned to eliminate duplicates Z: 10 15.417 1.887 0.609 0.866 1.000 0.889 CB 1.238 9 residues pruned to eliminate duplicates Z: 9 14.946 1.980 0.606 0.778 1.000 0.750 CB 1.300 9 residues pruned to eliminate duplicates Z: 11 8.267 1.858 0.665 0.412 0.900 0.500 CB 1.029 11 residues pruned to eliminate duplicates Z: 9 12.056 1.964 0.613 0.809 0.875 0.750 CB 1.175 9 residues pruned to eliminate duplicates Z: 9 11.079 1.970 0.477 0.816 0.875 0.875 CB 1.169 9 residues pruned to eliminate duplicates Z: 9 6.167 2.081 0.161 0.421 0.750 0.375 N 1.307 9 residues pruned to eliminate duplicates Z: 10 6.959 1.926 0.384 0.446 0.778 0.444 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 10.739 1.979 0.412 0.677 0.750 0.375 CB 1.539 12 residues pruned to eliminate duplicates Z: 12 14.142 1.814 0.453 0.849 1.000 0.727 CB 1.199 10 residues pruned to eliminate duplicates Z: 14 18.394 1.952 0.771 0.857 1.000 0.769 CB 1.087 13 residues pruned to eliminate duplicates Z: 14 19.097 1.961 0.747 0.893 1.000 0.846 CB 1.110 14 residues pruned to eliminate duplicates Z: 13 14.391 1.858 0.577 0.713 0.917 0.667 CB 1.275 13 residues pruned to eliminate duplicates Z: 10 17.450 2.337 0.394 0.691 0.889 0.444 CB 1.687 10 residues pruned to eliminate duplicates Z: 15 17.781 2.212 0.247 0.703 0.857 0.500 CB 1.671 14 residues pruned to eliminate duplicates Z: 10 17.059 2.126 0.527 0.799 1.000 0.333 CB 1.348 10 residues pruned to eliminate duplicates Z: 14 13.050 1.931 0.544 0.525 0.923 0.385 CB 1.283 14 residues pruned to eliminate duplicates Z: 6 7.000 2.328 0.786 0.477 0.600 0.200 CB 1.285 6 residues pruned to eliminate duplicates Z: 10 9.559 2.313 0.208 0.675 0.667 0.333 CB 1.456 10 residues pruned to eliminate duplicates Z: 11 14.266 2.301 0.301 0.682 0.900 0.400 CB 1.417 11 residues pruned to eliminate duplicates Z: 10 13.929 2.234 0.370 0.880 0.889 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 12 13.612 2.046 0.539 0.727 0.909 0.727 CB 1.169 12 residues pruned to eliminate duplicates Z: 12 14.033 2.063 0.512 0.741 0.909 0.818 CB 1.203 12 residues pruned to eliminate duplicates Z: 12 12.706 2.190 0.259 0.763 0.909 0.727 CB 1.210 12 residues pruned to eliminate duplicates Z: 6 3.912 1.603 0.225 0.476 1.000 0.800 CB 0.913 6 residues pruned to eliminate duplicates Z: 8 13.903 2.325 0.541 0.415 1.000 0.429 CB 1.603 8 residues pruned to eliminate duplicates Z: 15 19.483 2.051 0.534 0.627 0.857 0.571 CB 1.714 23 residues pruned to eliminate duplicates Z: 13 15.984 2.046 -0.035 0.893 1.000 0.917 N 1.678 13 residues pruned to eliminate duplicates Z: 9 20.092 2.262 0.355 0.764 1.000 0.750 CA 1.833 10 residues pruned to eliminate duplicates Z: 13 20.760 2.228 0.615 0.738 0.833 0.500 CA 1.615 13 residues pruned to eliminate duplicates Z: 14 14.486 2.046 0.445 0.573 0.769 0.462 CA 1.647 12 residues pruned to eliminate duplicates Z: 13 30.258 2.222 0.665 0.866 1.000 0.667 CA 1.728 13 residues pruned to eliminate duplicates Z: 12 26.524 2.213 0.582 0.890 1.000 0.818 N 1.644 14 residues pruned to eliminate duplicates Z: 14 28.482 2.158 0.657 0.871 1.000 0.692 CA 1.611 14 residues pruned to eliminate duplicates Z: 14 18.607 2.167 0.202 0.860 1.000 0.846 CA 1.456 14 residues pruned to eliminate duplicates Z: 10 10.878 2.088 0.100 0.603 1.000 0.556 N 1.431 10 residues pruned to eliminate duplicates Z: 7 4.496 1.772 0.152 0.439 1.000 0.500 N 0.958 Z: 15 15.872 2.040 0.131 0.749 1.000 0.714 N 1.471 22 residues pruned to eliminate duplicates Z: 16 21.333 2.177 0.296 0.636 1.000 0.600 N 1.719 16 residues pruned to eliminate duplicates Z: 10 9.198 2.248 0.531 0.669 0.556 0.333 CA 1.372 10 residues pruned to eliminate duplicates Z: 6 3.450 1.948 0.587 0.363 0.800 0.200 CA 0.723 6 residues pruned to eliminate duplicates Z: 6 6.297 2.013 0.813 0.455 1.000 0.800 CA 0.809 6 residues pruned to eliminate duplicates Z: 10 12.253 2.197 0.560 0.591 0.778 0.444 CA 1.404 11 residues pruned to eliminate duplicates Z: 12 11.950 2.216 0.373 0.603 0.909 0.455 CB 1.181 12 residues pruned to eliminate duplicates Z: 20 8.578 2.016 0.057 0.348 0.842 0.526 CB 1.293 20 residues pruned to eliminate duplicates Z: 16 7.381 2.108 -0.203 0.382 1.000 0.467 CB 1.286 16 residues pruned to eliminate duplicates Z: 23 11.926 2.009 0.209 0.380 0.909 0.455 CB 1.309 23 residues pruned to eliminate duplicates Z: 23 15.652 2.124 0.270 0.519 1.000 0.500 CB 1.214 23 residues pruned to eliminate duplicates Z: 18 14.554 2.236 0.457 0.652 0.824 0.471 CB 1.143 18 residues pruned to eliminate duplicates Z: 19 11.306 2.243 0.065 0.421 0.833 0.444 CB 1.454 19 residues pruned to eliminate duplicates Z: 22 14.448 2.194 0.105 0.578 0.905 0.524 CB 1.333 22 residues pruned to eliminate duplicates Z: 26 20.186 2.109 0.298 0.549 0.960 0.520 CB 1.465 26 residues pruned to eliminate duplicates Z: 13 17.408 1.954 0.805 0.717 0.917 0.583 CB 1.277 13 residues pruned to eliminate duplicates Z: 22 17.139 2.174 0.185 0.588 1.000 0.333 CB 1.334 22 residues pruned to eliminate duplicates Z: 25 18.423 2.084 0.227 0.582 0.958 0.500 CB 1.418 25 residues pruned to eliminate duplicates Z: 7 4.168 1.294 0.488 0.536 0.833 0.500 CB 1.023 Z: 7 14.422 2.360 0.399 0.751 1.000 0.667 CB 1.426 8 residues pruned to eliminate duplicates Z: 7 7.640 2.154 0.218 0.715 1.000 0.833 CB 0.978 6 residues pruned to eliminate duplicates Z: 8 12.261 2.047 0.347 0.691 1.000 0.429 CB 1.412 8 residues pruned to eliminate duplicates Z: 9 7.915 2.136 0.263 0.557 1.000 0.625 CB 0.981 8 residues pruned to eliminate duplicates Z: 7 7.921 2.200 0.302 0.706 1.000 0.500 CB 0.936 8 residues pruned to eliminate duplicates Z: 7 6.631 2.190 0.171 0.780 0.833 0.500 CB 0.989 7 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 10 E: 13 F: 16 G: 16 H: 10 I: 9 J: 15 K: 17 L: 14 M: 9 N: 23 O: 7 P: 8 CC for partial structure against native data = 15.19 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.696, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.803, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.850, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.836, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.825, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.814, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.806, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.798, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.792, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2093 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 421 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.407 2.172 0.310 0.792 1.000 0.750 CB 1.386 B: 11 16.759 2.093 0.117 0.855 1.000 0.800 CB 1.673 C: 31 25.668 2.213 0.384 0.630 0.933 0.600 CB 1.451 D: 11 13.783 2.079 0.632 0.623 0.700 0.400 N 1.635 E: 16 11.347 2.282 -0.012 0.581 0.867 0.467 CB 1.387 16 residues pruned to eliminate duplicates F: 7 6.462 2.114 0.001 0.654 1.000 0.667 CB 1.081 G: 10 14.696 1.978 0.539 0.715 0.889 0.778 CB 1.490 H: 8 7.135 1.965 -0.003 0.441 1.000 0.571 CB 1.464 I: 12 5.841 1.784 0.186 0.518 0.909 0.545 CB 0.899 J: 14 11.010 2.285 0.047 0.786 0.692 0.538 CB 1.433 9 residues pruned to eliminate duplicates K: 8 6.281 1.975 -0.003 0.525 0.857 0.286 CB 1.372 L: 12 19.613 2.146 0.665 0.802 0.909 0.545 CB 1.397 12 residues pruned to eliminate duplicates M: 15 23.497 2.040 0.312 0.914 1.000 0.857 CA 1.660 11 residues pruned to eliminate duplicates N: 6 7.146 1.982 0.247 0.687 1.000 0.600 CA 1.089 O: 15 20.914 2.239 0.390 0.856 1.000 0.714 CB 1.324 16 residues pruned to eliminate duplicates P: 7 8.241 2.032 0.517 0.728 1.000 0.500 CB 0.889 Q: 13 14.185 2.109 0.632 0.851 0.667 0.583 N 1.322 R: 6 10.700 2.402 0.085 0.827 1.000 0.800 CB 1.383 S: 23 21.514 2.214 0.303 0.662 0.955 0.591 CB 1.433 23 residues pruned to eliminate duplicates T: 12 17.048 2.146 0.113 0.858 0.909 0.909 CB 1.742 12 residues pruned to eliminate duplicates U: 15 17.308 1.987 0.093 0.867 1.000 0.857 CB 1.558 15 residues pruned to eliminate duplicates V: 15 25.014 2.243 0.486 0.884 1.000 0.786 CB 1.450 15 residues pruned to eliminate duplicates W: 16 11.885 2.190 0.173 0.459 0.867 0.467 CB 1.438 16 residues pruned to eliminate duplicates X: 17 24.415 2.122 0.547 0.884 1.000 0.812 CB 1.344 17 residues pruned to eliminate duplicates Y: 14 20.472 2.203 0.024 0.915 1.000 1.000 CA 1.779 14 residues pruned to eliminate duplicates Z: 13 11.405 2.138 0.289 0.648 0.750 0.417 CB 1.388 13 residues pruned to eliminate duplicates Z: 6 4.560 2.036 0.027 0.500 0.800 0.400 CB 1.219 Z: 6 6.783 1.882 0.497 0.697 0.800 0.800 CB 1.124 Z: 11 16.409 2.175 0.498 0.777 1.000 0.400 CB 1.247 11 residues pruned to eliminate duplicates Z: 8 8.093 2.176 0.225 0.553 0.857 0.571 CB 1.271 8 residues pruned to eliminate duplicates Z: 13 18.920 2.222 0.031 0.881 0.917 0.750 CB 1.882 13 residues pruned to eliminate duplicates Z: 6 6.990 1.992 -0.127 0.665 1.000 0.800 CB 1.543 Z: 6 4.616 2.348 0.377 0.557 1.000 0.800 CB 0.604 Z: 7 17.629 2.042 1.248 0.882 1.000 0.833 CB 1.135 7 residues pruned to eliminate duplicates Z: 15 19.596 1.903 0.366 0.811 1.000 0.643 CB 1.537 15 residues pruned to eliminate duplicates Z: 12 13.447 2.142 0.420 0.652 0.727 0.455 CB 1.591 11 residues pruned to eliminate duplicates Z: 12 11.255 1.947 0.425 0.713 0.818 0.455 CB 1.232 12 residues pruned to eliminate duplicates Z: 14 22.601 2.190 0.220 0.892 1.000 0.923 CA 1.685 14 residues pruned to eliminate duplicates Z: 16 19.271 2.049 0.326 0.831 0.867 0.667 CB 1.588 16 residues pruned to eliminate duplicates Z: 12 13.711 1.849 0.568 0.792 0.909 0.727 CB 1.214 10 residues pruned to eliminate duplicates Z: 7 5.497 1.967 -0.155 0.777 1.000 0.667 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 4.895 1.558 0.376 0.298 1.000 0.600 CA 1.280 Z: 6 2.423 1.811 -0.055 0.482 0.600 0.200 N 1.075 Z: 13 26.091 2.211 0.364 0.885 1.000 0.750 CA 1.804 13 residues pruned to eliminate duplicates Z: 12 16.641 1.916 0.936 0.735 0.909 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 13 18.040 2.124 0.040 0.874 1.000 0.917 CB 1.716 13 residues pruned to eliminate duplicates Z: 15 13.806 2.192 0.251 0.718 0.857 0.500 CB 1.290 16 residues pruned to eliminate duplicates Z: 9 5.938 2.087 0.339 0.378 0.750 0.250 CB 1.140 Z: 10 16.147 2.125 0.597 0.777 0.778 0.444 N 1.598 10 residues pruned to eliminate duplicates Z: 8 3.963 1.587 0.606 0.459 1.000 0.286 CB 0.613 Z: 8 4.369 1.527 0.637 0.215 0.857 0.286 N 1.079 Z: 7 3.850 1.916 0.080 0.234 0.667 0.500 CA 1.552 7 0.350 1.823 0.091 0.746 1.000 0.667 CB 0.058 ? Z: 17 16.931 1.827 0.767 0.774 0.875 0.500 CA 1.176 Z: 23 8.647 1.983 0.140 0.221 0.818 0.455 CB 1.383 23 residues pruned to eliminate duplicates Z: 16 10.927 2.088 0.393 0.794 0.800 0.400 CB 0.937 16 residues pruned to eliminate duplicates Z: 8 6.737 2.022 0.218 0.782 0.857 0.429 CB 0.941 8 residues pruned to eliminate duplicates Z: 14 29.723 2.156 0.630 0.900 1.000 0.769 CB 1.676 15 residues pruned to eliminate duplicates Z: 6 3.400 1.880 -0.089 0.686 1.000 0.600 CB 0.748 6 residues pruned to eliminate duplicates Z: 18 19.304 1.797 0.587 0.836 1.000 0.824 CB 1.229 17 residues pruned to eliminate duplicates Z: 12 18.541 1.900 0.611 0.786 1.000 0.545 CB 1.420 11 residues pruned to eliminate duplicates Z: 18 10.747 2.118 0.149 0.492 0.941 0.412 CB 1.148 18 residues pruned to eliminate duplicates Z: 9 7.383 1.955 0.139 0.555 1.000 0.750 CB 1.111 12 residues pruned to eliminate duplicates Z: 13 27.765 2.137 0.600 0.898 1.000 0.917 N 1.677 13 residues pruned to eliminate duplicates Z: 15 6.711 1.637 0.536 0.264 0.786 0.429 CB 1.189 23 residues pruned to eliminate duplicates Z: 16 12.902 2.351 0.182 0.371 0.800 0.467 CB 1.720 16 residues pruned to eliminate duplicates 6 1.171 1.708 0.325 0.728 0.800 0.600 CB 0.235 ? Z: 7 4.419 2.101 0.141 0.460 0.667 0.333 N 1.176 Z: 11 6.102 1.751 0.733 0.276 0.700 0.400 CB 1.171 Z: 7 4.682 1.365 0.491 0.792 0.667 0.500 CB 1.091 Z: 8 2.839 1.788 -0.068 0.195 0.714 0.429 CB 1.297 Z: 12 9.005 1.880 0.377 0.681 0.636 0.455 CB 1.395 12 residues pruned to eliminate duplicates Z: 7 7.600 1.987 0.189 0.436 0.833 0.333 CB 1.684 Z: 6 4.228 1.727 0.004 0.422 0.800 0.600 CB 1.480 Z: 12 14.990 2.124 0.227 0.784 0.909 0.818 CB 1.485 12 residues pruned to eliminate duplicates Z: 7 10.922 2.026 0.274 0.829 0.833 0.833 CB 1.560 Z: 12 19.863 2.038 0.555 0.896 1.000 0.545 CB 1.354 13 residues pruned to eliminate duplicates Z: 6 2.286 1.459 0.027 0.171 1.000 0.600 CB 1.016 Z: 14 10.341 2.219 0.006 0.442 0.923 0.538 CB 1.477 14 residues pruned to eliminate duplicates Z: 9 10.987 2.174 1.092 0.762 0.750 0.375 CB 0.903 9 residues pruned to eliminate duplicates Z: 13 23.428 2.214 0.221 0.873 1.000 0.833 CA 1.822 13 residues pruned to eliminate duplicates Z: 8 6.385 2.026 0.274 0.297 0.714 0.286 CB 1.641 8 residues pruned to eliminate duplicates Z: 14 10.282 1.726 0.663 0.733 0.923 0.462 CB 0.873 14 residues pruned to eliminate duplicates Z: 17 10.598 2.168 0.009 0.417 0.938 0.438 CB 1.409 17 residues pruned to eliminate duplicates Z: 9 5.096 1.664 -0.140 0.509 1.000 0.500 CB 1.249 Z: 25 15.380 2.205 0.120 0.520 0.833 0.500 CB 1.496 25 residues pruned to eliminate duplicates Z: 13 14.376 1.896 0.476 0.887 1.000 1.000 CB 1.070 15 residues pruned to eliminate duplicates Z: 17 19.156 2.084 0.434 0.844 0.875 0.625 CB 1.362 17 residues pruned to eliminate duplicates Z: 6 8.483 2.334 0.182 0.694 0.800 0.400 CB 1.439 6 residues pruned to eliminate duplicates Z: 8 9.909 2.018 0.441 0.650 0.857 0.571 N 1.306 8 residues pruned to eliminate duplicates Z: 6 6.688 1.974 -0.188 0.727 1.000 0.600 N 1.521 Z: 8 5.833 1.753 0.169 0.481 0.857 0.571 CB 1.280 Z: 16 22.742 2.230 0.496 0.829 0.933 0.667 CB 1.420 16 residues pruned to eliminate duplicates Z: 13 14.732 2.038 0.218 0.799 0.917 0.417 CB 1.439 13 residues pruned to eliminate duplicates Z: 6 5.369 2.084 0.153 0.345 1.000 0.600 CB 1.182 Z: 17 16.303 2.167 0.409 0.802 0.812 0.625 CB 1.262 17 residues pruned to eliminate duplicates Z: 14 4.679 1.773 0.111 0.294 0.846 0.615 CB 0.981 6 1.946 1.712 0.579 0.299 0.600 0.400 CB 0.672 ? Z: 16 10.795 2.342 -0.100 0.454 0.933 0.400 CB 1.485 16 residues pruned to eliminate duplicates Z: 17 13.677 1.896 0.509 0.741 0.938 0.500 CB 1.028 14 residues pruned to eliminate duplicates Z: 6 5.938 1.820 0.464 0.815 1.000 0.800 CA 0.758 6 residues pruned to eliminate duplicates Z: 6 3.305 1.719 0.533 0.420 0.600 0.400 N 1.016 Z: 10 8.341 1.954 0.231 0.395 0.778 0.556 N 1.660 8 residues pruned to eliminate duplicates Z: 10 6.728 1.988 -0.035 0.350 1.000 0.556 N 1.376 10 residues pruned to eliminate duplicates Z: 6 3.694 1.595 0.827 0.292 0.800 0.600 CB 0.895 Z: 7 4.506 2.146 0.017 0.314 0.667 0.167 CA 1.554 Z: 11 18.208 2.073 0.355 0.779 1.000 0.800 CB 1.604 11 residues pruned to eliminate duplicates Z: 6 3.224 1.986 -0.064 0.190 0.800 0.200 CB 1.406 Z: 15 16.317 2.215 0.502 0.886 0.857 0.500 CB 1.104 14 residues pruned to eliminate duplicates Z: 14 15.030 1.837 0.580 0.807 0.923 0.615 CB 1.190 14 residues pruned to eliminate duplicates Z: 10 7.149 1.889 0.402 0.653 0.667 0.667 CB 1.171 10 residues pruned to eliminate duplicates Z: 6 2.550 2.185 -0.105 0.167 0.800 0.400 CB 1.092 Z: 9 21.381 1.996 0.871 0.632 1.000 0.625 CA 1.789 Z: 9 7.776 1.929 0.197 0.451 0.875 0.250 CB 1.431 6 residues pruned to eliminate duplicates Z: 14 15.704 2.039 0.358 0.797 1.000 0.692 CB 1.213 14 residues pruned to eliminate duplicates Z: 6 4.186 1.911 -0.097 0.390 0.800 0.600 C 1.523 Z: 6 2.519 1.654 0.197 0.434 0.800 0.600 CB 0.762 Z: 6 2.355 1.807 0.558 0.450 0.800 0.400 CB 0.492 Z: 9 4.524 1.933 0.143 0.259 0.750 0.250 CB 1.272 Z: 6 6.516 2.299 -0.131 0.286 1.000 0.800 CB 1.855 6 residues pruned to eliminate duplicates Z: 7 7.581 1.789 0.506 0.413 0.833 0.500 CA 1.510 Z: 6 5.160 2.098 -0.094 0.555 0.800 0.600 CB 1.439 6 residues pruned to eliminate duplicates Z: 14 16.254 1.885 0.572 0.750 0.846 0.462 N 1.439 14 residues pruned to eliminate duplicates Z: 9 8.773 1.930 0.441 0.360 0.875 0.500 N 1.482 9 residues pruned to eliminate duplicates Z: 6 6.273 1.556 0.288 0.577 1.000 0.600 CB 1.300 6 residues pruned to eliminate duplicates Z: 15 18.016 2.226 0.510 0.867 0.929 0.643 CB 1.129 15 residues pruned to eliminate duplicates Z: 7 4.330 1.956 -0.184 0.846 1.000 0.833 CB 0.823 Z: 7 5.214 1.858 0.163 0.378 0.833 0.667 CB 1.347 Z: 6 4.362 1.355 0.959 0.471 0.800 0.800 O 0.946 Z: 10 7.937 1.974 0.139 0.326 0.889 0.556 O 1.603 6 residues pruned to eliminate duplicates Z: 8 7.267 1.947 0.113 0.703 0.857 0.571 CB 1.229 7 residues pruned to eliminate duplicates Z: 9 3.024 1.703 0.334 0.679 0.625 0.500 CB 0.639 Z: 15 20.022 2.141 0.583 0.667 0.857 0.429 CB 1.579 14 residues pruned to eliminate duplicates Z: 6 6.342 1.752 0.059 0.682 1.000 0.800 CB 1.293 Z: 14 19.734 2.071 0.711 0.781 0.846 0.538 CB 1.425 14 residues pruned to eliminate duplicates Z: 10 5.396 1.855 -0.035 0.838 0.889 0.778 CB 0.844 7 residues pruned to eliminate duplicates Z: 10 7.549 1.933 0.403 0.516 0.667 0.333 CB 1.370 10 residues pruned to eliminate duplicates Z: 11 3.515 1.688 -0.024 0.399 0.800 0.400 CB 0.938 5 residues pruned to eliminate duplicates Z: 6 4.187 1.821 0.372 0.550 0.800 0.800 CB 0.893 Z: 7 5.100 1.665 0.109 0.550 1.000 0.833 CB 1.074 Z: 7 7.454 2.225 0.515 0.702 0.667 0.333 CA 1.127 7 residues pruned to eliminate duplicates Z: 12 5.296 1.700 0.143 0.539 0.818 0.636 CB 0.967 Z: 12 4.147 1.432 0.614 0.194 0.909 0.545 CB 0.857 12 residues pruned to eliminate duplicates Z: 9 11.448 2.111 -0.014 0.686 1.000 0.375 CB 1.640 9 residues pruned to eliminate duplicates Z: 9 2.508 1.436 0.668 0.303 0.500 0.500 N 0.922 Z: 14 15.213 1.994 0.700 0.820 0.769 0.615 CB 1.226 14 residues pruned to eliminate duplicates Z: 6 2.356 1.783 -0.135 0.550 0.800 0.800 CB 0.813 Z: 21 12.071 2.102 -0.020 0.498 0.950 0.450 CB 1.382 21 residues pruned to eliminate duplicates Z: 9 4.745 1.853 0.096 0.448 0.625 0.250 CB 1.393 Using tripeptides from previous cycle as seeds Z: 6 5.604 1.847 0.114 0.476 1.000 0.600 CB 1.247 5 residues pruned to eliminate duplicates Z: 7 8.647 1.878 0.440 0.405 1.000 0.500 N 1.443 6 residues pruned to eliminate duplicates Z: 7 4.789 1.771 0.021 0.549 1.000 0.333 CA 1.031 7 residues pruned to eliminate duplicates Z: 9 5.498 1.756 0.194 0.433 1.000 0.375 N 0.994 9 residues pruned to eliminate duplicates Z: 6 6.276 2.202 0.415 0.492 0.800 0.400 CB 1.135 7 residues pruned to eliminate duplicates Z: 6 7.989 1.931 0.663 0.382 0.800 0.600 CB 1.577 6 residues pruned to eliminate duplicates Z: 9 12.837 2.036 0.458 0.547 0.875 0.500 CB 1.669 11 residues pruned to eliminate duplicates Z: 13 12.804 1.962 0.449 0.799 0.750 0.500 N 1.334 13 residues pruned to eliminate duplicates Z: 9 2.337 1.716 0.008 0.345 0.500 0.500 N 1.131 7 residues pruned to eliminate duplicates Z: 13 20.006 2.109 0.562 0.822 0.833 0.583 N 1.591 20 residues pruned to eliminate duplicates Z: 13 15.651 2.129 0.413 0.833 0.750 0.583 N 1.502 13 residues pruned to eliminate duplicates Z: 12 17.906 2.148 0.602 0.757 0.818 0.636 CB 1.525 12 residues pruned to eliminate duplicates Z: 20 23.035 2.113 0.754 0.598 0.842 0.316 N 1.542 20 residues pruned to eliminate duplicates Z: 17 18.995 2.200 0.586 0.652 0.750 0.375 CA 1.575 12 residues pruned to eliminate duplicates Z: 13 23.011 2.135 0.718 0.832 0.833 0.583 N 1.632 13 residues pruned to eliminate duplicates Z: 13 14.912 2.069 0.644 0.774 0.833 0.417 N 1.192 13 residues pruned to eliminate duplicates Z: 9 16.457 1.890 1.065 0.744 0.875 0.125 CB 1.370 8 residues pruned to eliminate duplicates Z: 12 17.367 2.060 0.880 0.872 0.818 0.636 CB 1.205 12 residues pruned to eliminate duplicates Z: 17 18.829 2.166 0.438 0.617 0.938 0.500 CB 1.443 19 residues pruned to eliminate duplicates Z: 17 19.709 2.039 0.622 0.779 0.875 0.500 CB 1.331 17 residues pruned to eliminate duplicates Z: 10 9.018 2.165 0.128 0.584 0.889 0.333 CB 1.278 10 residues pruned to eliminate duplicates Z: 15 10.383 2.028 0.660 0.659 0.714 0.286 CB 0.996 15 residues pruned to eliminate duplicates Z: 13 14.362 2.181 0.703 0.780 0.833 0.333 CB 1.046 13 residues pruned to eliminate duplicates Z: 13 9.672 2.019 0.337 0.582 0.833 0.333 CB 1.147 13 residues pruned to eliminate duplicates Z: 14 23.273 2.393 0.477 0.722 0.923 0.615 CB 1.618 14 residues pruned to eliminate duplicates Z: 16 15.866 2.148 0.508 0.541 0.933 0.400 CB 1.302 16 residues pruned to eliminate duplicates Z: 13 14.624 2.256 0.583 0.614 0.750 0.500 CB 1.415 13 residues pruned to eliminate duplicates Z: 14 16.081 2.143 0.753 0.586 0.923 0.692 CB 1.185 14 residues pruned to eliminate duplicates Z: 17 15.209 2.181 0.242 0.634 0.875 0.562 CB 1.415 17 residues pruned to eliminate duplicates Z: 12 16.803 2.254 0.505 0.775 0.909 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 17 15.221 2.090 0.750 0.597 0.812 0.375 CB 1.167 17 residues pruned to eliminate duplicates Z: 15 12.192 2.064 0.566 0.413 0.857 0.357 CB 1.289 15 residues pruned to eliminate duplicates Z: 14 11.111 1.982 0.447 0.475 0.769 0.538 CB 1.432 14 residues pruned to eliminate duplicates Z: 12 10.006 1.982 0.250 0.327 0.909 0.273 CA 1.620 10 residues pruned to eliminate duplicates Z: 6 3.425 1.746 0.325 0.111 1.000 0.200 O 1.083 6 residues pruned to eliminate duplicates Z: 16 17.337 2.130 0.454 0.516 0.933 0.467 CB 1.525 18 residues pruned to eliminate duplicates Z: 11 16.113 2.090 0.294 0.777 1.000 0.700 CB 1.475 11 residues pruned to eliminate duplicates Z: 20 13.846 1.893 0.347 0.493 0.947 0.421 CB 1.324 20 residues pruned to eliminate duplicates Z: 17 17.391 2.026 0.511 0.532 0.938 0.438 CB 1.469 19 residues pruned to eliminate duplicates Z: 13 15.415 1.848 0.677 0.668 1.000 0.500 CB 1.229 13 residues pruned to eliminate duplicates Z: 18 14.470 1.998 0.429 0.479 0.941 0.471 CB 1.335 18 residues pruned to eliminate duplicates Z: 17 14.877 2.113 0.284 0.507 0.875 0.562 CB 1.556 16 residues pruned to eliminate duplicates Z: 12 13.386 1.782 0.415 0.712 1.000 0.545 CA 1.321 11 residues pruned to eliminate duplicates Z: 12 14.100 1.902 0.646 0.739 0.818 0.636 CB 1.340 12 residues pruned to eliminate duplicates Z: 11 14.123 1.787 0.850 0.700 0.800 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 17 19.205 2.099 0.414 0.550 1.000 0.500 CB 1.541 18 residues pruned to eliminate duplicates Z: 6 3.092 1.963 -0.175 0.800 0.800 0.400 CB 0.821 3 residues pruned to eliminate duplicates Z: 10 9.949 2.010 0.346 0.468 1.000 0.444 CB 1.266 9 residues pruned to eliminate duplicates Z: 9 7.907 2.070 0.106 0.437 1.000 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 6 6.217 1.655 1.137 0.582 1.000 0.400 CB 0.727 6 residues pruned to eliminate duplicates Z: 6 5.694 1.680 0.763 0.610 1.000 0.000 CB 0.774 6 residues pruned to eliminate duplicates Z: 8 7.843 2.024 0.474 0.546 1.000 0.143 CB 0.950 6 residues pruned to eliminate duplicates Z: 14 5.852 1.497 0.812 0.513 0.692 0.154 CB 0.854 7 residues pruned to eliminate duplicates Z: 11 8.554 1.628 0.283 0.723 0.800 0.400 CB 1.324 Z: 8 5.152 1.708 0.139 0.729 0.857 0.000 CB 0.951 8 residues pruned to eliminate duplicates Z: 6 4.512 1.788 0.376 0.609 0.800 0.400 CB 0.925 6 residues pruned to eliminate duplicates Z: 11 5.818 1.793 0.133 0.409 0.800 0.300 CB 1.246 9 residues pruned to eliminate duplicates Z: 8 4.654 1.689 0.034 0.526 0.857 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 8 7.154 1.908 0.131 0.660 0.857 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 12 7.432 1.642 0.228 0.739 0.818 0.455 CB 1.096 12 residues pruned to eliminate duplicates Z: 10 7.437 1.586 0.826 0.518 0.889 0.444 CB 0.946 8 residues pruned to eliminate duplicates Z: 16 20.749 1.938 0.558 0.891 1.000 0.867 CA 1.276 17 residues pruned to eliminate duplicates Z: 10 14.803 1.915 0.514 0.836 1.000 1.000 CA 1.275 10 residues pruned to eliminate duplicates Z: 11 8.338 1.986 0.654 0.406 0.800 0.400 CB 1.107 11 residues pruned to eliminate duplicates Z: 10 7.789 1.966 0.089 0.534 0.889 0.444 CB 1.319 10 residues pruned to eliminate duplicates Z: 11 8.889 1.941 0.401 0.439 0.700 0.200 CB 1.572 11 residues pruned to eliminate duplicates Z: 10 11.400 1.990 0.470 0.675 1.000 0.444 CA 1.105 10 residues pruned to eliminate duplicates Z: 16 19.251 1.957 0.701 0.798 0.933 0.667 CB 1.233 16 residues pruned to eliminate duplicates Z: 13 20.413 2.006 0.778 0.702 0.917 0.667 N 1.500 13 residues pruned to eliminate duplicates Z: 13 16.612 2.002 0.594 0.726 0.833 0.500 N 1.471 13 residues pruned to eliminate duplicates Z: 15 15.234 1.911 0.578 0.657 0.857 0.429 N 1.362 15 residues pruned to eliminate duplicates Z: 14 19.184 1.935 0.746 0.627 1.000 0.769 N 1.397 14 residues pruned to eliminate duplicates Z: 13 18.192 1.866 0.718 0.714 0.917 0.500 CA 1.472 13 residues pruned to eliminate duplicates Z: 11 19.729 2.348 0.515 0.671 0.900 0.800 CA 1.663 11 residues pruned to eliminate duplicates Z: 7 7.430 2.182 0.544 0.411 0.667 0.333 CA 1.483 7 residues pruned to eliminate duplicates Z: 17 18.299 2.139 0.511 0.674 0.812 0.438 CB 1.484 17 residues pruned to eliminate duplicates Z: 17 15.129 2.169 0.248 0.587 0.812 0.562 CB 1.581 17 residues pruned to eliminate duplicates Z: 11 17.533 2.384 0.310 0.646 0.900 0.300 CB 1.721 11 residues pruned to eliminate duplicates Z: 15 13.480 2.174 0.328 0.530 0.929 0.357 CB 1.305 15 residues pruned to eliminate duplicates Z: 17 21.949 2.277 0.302 0.794 0.938 0.688 CB 1.525 17 residues pruned to eliminate duplicates Z: 11 15.560 2.432 0.069 0.789 0.900 0.600 CB 1.632 11 residues pruned to eliminate duplicates Z: 11 10.206 1.992 0.111 0.691 0.900 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 17 22.713 2.283 0.409 0.761 0.875 0.750 CB 1.599 17 residues pruned to eliminate duplicates Z: 18 22.771 2.186 0.595 0.762 0.882 0.706 CB 1.422 18 residues pruned to eliminate duplicates Z: 19 17.600 2.118 0.363 0.683 0.889 0.611 CB 1.367 19 residues pruned to eliminate duplicates Z: 17 23.035 2.280 0.460 0.755 0.938 0.750 CB 1.471 17 residues pruned to eliminate duplicates Z: 17 13.165 2.117 0.326 0.649 0.875 0.438 CB 1.166 17 residues pruned to eliminate duplicates Z: 17 21.857 2.290 0.332 0.798 0.938 0.500 CB 1.472 17 residues pruned to eliminate duplicates Z: 15 19.733 2.090 0.259 0.794 0.929 0.786 CA 1.669 15 residues pruned to eliminate duplicates Z: 9 11.021 2.219 -0.039 0.738 0.875 0.625 N 1.686 9 residues pruned to eliminate duplicates Z: 13 9.696 2.018 0.149 0.448 0.750 0.333 N 1.698 13 residues pruned to eliminate duplicates Z: 11 16.107 2.219 0.086 0.695 1.000 0.600 CA 1.768 11 residues pruned to eliminate duplicates Z: 12 11.666 2.097 0.095 0.548 0.909 0.636 CB 1.607 12 residues pruned to eliminate duplicates Z: 16 21.635 2.105 0.534 0.650 0.933 0.600 CA 1.612 16 residues pruned to eliminate duplicates Z: 15 24.973 2.178 0.504 0.673 1.000 0.643 CB 1.737 15 residues pruned to eliminate duplicates Z: 15 11.777 2.000 0.171 0.522 0.857 0.429 N 1.535 15 residues pruned to eliminate duplicates Z: 15 20.930 2.177 0.319 0.668 1.000 0.643 CA 1.669 15 residues pruned to eliminate duplicates Z: 12 12.625 2.051 0.268 0.509 0.909 0.364 CA 1.595 12 residues pruned to eliminate duplicates Z: 16 20.605 2.094 0.328 0.770 0.867 0.400 N 1.738 16 residues pruned to eliminate duplicates Z: 19 13.899 2.005 0.379 0.578 0.833 0.444 CB 1.320 52 residues pruned to eliminate duplicates Z: 6 7.797 2.219 0.945 0.425 0.600 0.600 CA 1.456 6 residues pruned to eliminate duplicates Z: 9 11.177 2.298 0.297 0.580 0.875 0.500 CB 1.403 9 residues pruned to eliminate duplicates Z: 8 8.628 2.202 0.441 0.533 0.857 0.429 CA 1.161 8 residues pruned to eliminate duplicates Z: 15 11.369 1.893 0.467 0.456 0.786 0.357 CA 1.456 29 residues pruned to eliminate duplicates Z: 9 11.072 2.215 0.654 0.620 0.750 0.375 CB 1.273 9 residues pruned to eliminate duplicates Z: 11 12.830 2.119 0.526 0.584 0.700 0.600 CB 1.654 11 residues pruned to eliminate duplicates Z: 18 10.367 2.214 0.042 0.438 0.824 0.471 CB 1.411 18 residues pruned to eliminate duplicates Z: 17 11.027 2.319 0.058 0.421 0.812 0.562 CB 1.501 17 residues pruned to eliminate duplicates Z: 18 15.656 2.330 0.172 0.474 0.882 0.412 CB 1.619 18 residues pruned to eliminate duplicates Z: 17 11.483 2.255 -0.051 0.455 0.875 0.438 CB 1.605 17 residues pruned to eliminate duplicates Z: 18 9.053 2.234 -0.094 0.399 0.882 0.471 CB 1.369 18 residues pruned to eliminate duplicates Z: 18 12.854 2.156 0.106 0.350 1.000 0.529 CB 1.538 18 residues pruned to eliminate duplicates Z: 22 14.195 2.201 -0.025 0.574 1.000 0.571 CB 1.344 22 residues pruned to eliminate duplicates Z: 19 10.893 2.194 0.073 0.378 0.833 0.389 CB 1.490 19 residues pruned to eliminate duplicates Z: 21 12.576 2.130 0.127 0.487 0.900 0.350 CB 1.318 21 residues pruned to eliminate duplicates Z: 18 17.338 2.344 0.135 0.482 0.941 0.471 CB 1.711 18 residues pruned to eliminate duplicates Z: 24 23.100 2.268 0.230 0.579 1.000 0.565 CB 1.601 24 residues pruned to eliminate duplicates Z: 17 9.763 2.328 -0.131 0.365 0.938 0.500 CB 1.488 17 residues pruned to eliminate duplicates Z: 20 19.501 2.326 0.160 0.503 1.000 0.526 CB 1.652 20 residues pruned to eliminate duplicates Z: 22 21.016 2.285 0.203 0.605 1.000 0.524 CB 1.511 22 residues pruned to eliminate duplicates Z: 23 20.391 2.277 0.250 0.551 0.955 0.500 CB 1.522 23 residues pruned to eliminate duplicates Z: 23 18.589 2.268 0.204 0.553 0.955 0.545 CB 1.444 23 residues pruned to eliminate duplicates Z: 22 22.980 2.309 0.267 0.612 1.000 0.524 CB 1.541 22 residues pruned to eliminate duplicates Z: 24 19.192 2.219 0.365 0.515 0.913 0.478 CB 1.426 24 residues pruned to eliminate duplicates Z: 24 22.275 2.225 0.263 0.616 1.000 0.565 CB 1.482 24 residues pruned to eliminate duplicates Z: 24 22.044 2.251 0.310 0.570 0.957 0.522 CB 1.523 24 residues pruned to eliminate duplicates Z: 24 20.399 2.269 0.193 0.555 0.957 0.565 CB 1.558 24 residues pruned to eliminate duplicates Z: 8 5.652 1.793 0.287 0.338 0.714 0.571 CB 1.546 8 residues pruned to eliminate duplicates Z: 8 7.211 2.061 0.220 0.785 0.857 0.429 CB 0.984 8 residues pruned to eliminate duplicates Z: 7 12.839 2.384 0.474 0.675 1.000 0.667 CB 1.270 7 residues pruned to eliminate duplicates Z: 7 15.303 2.337 0.453 0.700 1.000 0.500 CB 1.534 9 residues pruned to eliminate duplicates Z: 8 14.425 2.190 0.585 0.705 0.857 0.429 CB 1.521 7 residues pruned to eliminate duplicates Z: 7 9.758 2.326 0.012 0.774 1.000 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 7 15.747 2.465 0.350 0.705 1.000 0.667 CB 1.603 8 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 17 B: 9 C: 7 D: 6 E: 9 F: 16 G: 16 H: 19 I: 13 J: 16 K: 49 L: 6 M: 7 CC for partial structure against native data = 14.33 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.725, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.834, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.870, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.847, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.831, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.816, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.806, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.789, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.782, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2093 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 410 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 18.842 2.294 0.364 0.856 0.857 0.786 CB 1.385 B: 9 25.136 2.539 0.398 0.829 1.000 0.750 CA 1.884 9 residues pruned to eliminate duplicates C: 16 17.273 2.215 0.356 0.697 0.800 0.600 CB 1.551 16 residues pruned to eliminate duplicates D: 7 27.795 2.553 0.403 0.842 1.000 0.667 CA 2.359 7 residues pruned to eliminate duplicates E: 10 16.226 2.441 0.306 0.720 0.778 0.556 CB 1.789 10 residues pruned to eliminate duplicates F: 10 20.115 2.322 0.943 0.755 0.778 0.444 CB 1.522 10 residues pruned to eliminate duplicates G: 11 20.329 2.203 0.586 0.801 0.800 0.800 CA 1.768 11 residues pruned to eliminate duplicates H: 6 12.539 2.051 0.655 0.451 1.000 0.600 CB 1.738 I: 11 15.705 2.272 0.088 0.808 1.000 0.700 CB 1.536 11 residues pruned to eliminate duplicates J: 6 6.904 1.937 0.549 0.858 0.800 0.600 CB 0.947 K: 7 4.441 1.796 0.168 0.508 0.667 0.667 N 1.285 L: 10 4.368 2.015 0.397 0.199 0.667 0.222 CB 1.110 M: 8 3.433 2.094 0.146 0.240 0.571 0.286 CB 1.280 10 residues pruned to eliminate duplicates N: 6 9.976 2.000 0.199 0.611 1.000 0.600 CB 1.674 O: 11 12.123 1.923 0.192 0.679 0.900 0.600 CA 1.576 P: 6 5.854 1.999 -0.316 0.848 1.000 0.800 CB 1.420 Q: 7 13.066 2.276 0.157 0.751 1.000 0.500 CB 1.618 R: 7 2.202 2.042 -0.150 0.196 0.667 0.333 CB 1.116 7 residues pruned to eliminate duplicates S: 11 16.408 1.957 0.662 0.775 0.900 0.700 CB 1.391 T: 8 8.584 1.797 0.437 0.403 1.000 0.714 CB 1.391 U: 7 8.525 1.807 0.377 0.711 1.000 0.833 CB 1.156 V: 8 8.799 1.819 0.341 0.737 0.857 0.571 CB 1.286 7 residues pruned to eliminate duplicates W: 7 3.950 2.022 -0.043 0.249 0.667 0.333 N 1.670 6 1.274 1.543 0.787 0.584 0.400 0.400 CB 0.477 ? X: 7 5.423 1.869 -0.128 0.873 1.000 1.000 CB 0.990 7 residues pruned to eliminate duplicates Y: 11 11.749 1.920 0.251 0.783 0.900 0.700 CB 1.339 9 residues pruned to eliminate duplicates Z: 8 7.155 1.769 0.356 0.762 1.000 0.714 CB 0.893 8 residues pruned to eliminate duplicates Z: 11 6.150 1.962 0.154 0.487 0.800 0.600 CB 1.088 Z: 7 4.985 1.873 0.422 0.366 1.000 0.333 CB 0.882 Z: 7 4.917 1.811 0.361 0.456 0.667 0.500 N 1.278 Z: 13 9.758 1.721 0.456 0.765 0.917 0.583 CB 0.970 10 residues pruned to eliminate duplicates Z: 7 7.014 1.964 0.405 0.353 0.833 0.500 N 1.459 Z: 10 20.572 2.002 0.667 0.817 1.000 0.889 CB 1.560 10 residues pruned to eliminate duplicates Z: 15 18.058 1.810 0.563 0.863 1.000 0.571 CB 1.251 Z: 12 12.489 2.281 0.344 0.771 0.818 0.455 CB 1.181 12 residues pruned to eliminate duplicates Z: 9 2.795 1.843 0.070 0.515 0.750 0.500 CB 0.658 Z: 6 4.463 1.491 0.522 0.464 0.800 0.600 C 1.141 Z: 12 8.367 2.144 0.227 0.429 0.818 0.364 CB 1.261 10 residues pruned to eliminate duplicates Z: 12 9.330 1.726 0.475 0.797 0.909 0.545 CB 0.938 12 residues pruned to eliminate duplicates Z: 7 4.385 1.908 0.057 0.819 0.833 0.667 CB 0.807 Z: 7 6.988 2.114 -0.144 0.831 0.833 0.500 CB 1.422 7 residues pruned to eliminate duplicates Z: 13 12.448 1.661 0.488 0.784 1.000 0.583 CB 1.132 13 residues pruned to eliminate duplicates Z: 6 3.904 1.836 0.133 0.391 0.600 0.400 O 1.570 Z: 10 12.730 1.988 0.399 0.780 0.889 0.556 CB 1.341 13 residues pruned to eliminate duplicates Z: 7 7.000 1.695 0.262 0.395 1.000 0.833 CB 1.492 Z: 6 9.737 1.997 0.480 0.461 1.000 0.600 CA 1.534 6 residues pruned to eliminate duplicates Z: 14 20.024 1.978 0.366 0.913 1.000 0.923 CB 1.456 14 residues pruned to eliminate duplicates Z: 15 17.999 1.975 0.387 0.823 0.929 0.643 CA 1.429 15 residues pruned to eliminate duplicates Z: 11 16.022 2.059 0.269 0.842 1.000 0.800 CA 1.445 11 residues pruned to eliminate duplicates Z: 7 12.515 2.112 0.163 0.756 1.000 0.667 CB 1.656 7 residues pruned to eliminate duplicates Z: 7 3.833 1.701 0.376 0.279 0.667 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 7.772 1.835 0.263 0.495 1.000 0.800 CB 1.507 Z: 9 15.276 2.106 0.349 0.735 1.000 0.750 CA 1.540 7 residues pruned to eliminate duplicates Z: 12 16.672 2.374 0.262 0.544 0.909 0.727 CB 1.767 12 residues pruned to eliminate duplicates Z: 6 4.747 1.831 0.233 0.474 0.800 0.800 C 1.206 Z: 15 17.422 1.860 0.355 0.865 0.929 0.714 CA 1.458 15 residues pruned to eliminate duplicates Z: 6 4.273 1.708 0.525 0.564 1.000 0.600 CB 0.690 Z: 8 3.998 1.690 0.400 0.177 0.857 0.429 CB 1.101 Z: 8 3.857 1.729 -0.072 0.312 0.857 0.714 CB 1.306 Z: 10 8.684 2.015 0.391 0.289 0.889 0.556 CB 1.472 Z: 14 7.866 1.654 0.549 0.349 0.846 0.385 CB 1.186 Z: 7 3.687 1.800 0.663 0.808 0.833 0.667 CB 0.461 Z: 10 11.050 2.185 0.166 0.584 1.000 0.556 CB 1.334 6 residues pruned to eliminate duplicates Z: 10 9.547 1.690 0.159 0.822 1.000 0.778 N 1.229 10 residues pruned to eliminate duplicates Z: 7 3.109 1.652 0.248 0.536 1.000 0.667 CB 0.594 Z: 9 4.841 1.541 0.533 0.411 0.875 0.500 CB 0.908 Z: 12 8.095 1.716 0.546 0.759 0.818 0.364 CB 0.893 12 residues pruned to eliminate duplicates Z: 7 6.693 1.622 0.556 0.441 0.833 0.667 CA 1.380 6 residues pruned to eliminate duplicates Z: 8 6.272 1.970 0.208 0.826 1.000 0.714 CB 0.751 Z: 12 6.623 1.839 0.364 0.325 0.818 0.545 CB 1.180 Z: 6 2.577 1.701 0.347 0.423 0.800 0.600 N 0.681 Z: 10 7.643 1.716 0.053 0.823 0.889 0.778 CB 1.199 Z: 12 6.813 1.898 0.265 0.406 0.818 0.455 CB 1.154 12 residues pruned to eliminate duplicates Z: 6 8.694 1.830 0.467 0.847 1.000 0.600 CB 1.075 Z: 14 10.809 2.184 0.281 0.556 0.769 0.385 CB 1.320 14 residues pruned to eliminate duplicates Z: 7 3.575 1.778 0.132 0.457 1.000 0.667 CB 0.758 Z: 6 6.251 1.898 0.457 0.623 0.800 0.800 CB 1.126 Z: 12 20.093 1.965 0.463 0.868 1.000 0.818 CB 1.540 12 residues pruned to eliminate duplicates Z: 13 11.244 1.869 0.179 0.582 0.917 0.667 CB 1.486 11 residues pruned to eliminate duplicates Z: 7 2.757 1.857 0.076 0.668 0.667 0.333 N 0.723 7 residues pruned to eliminate duplicates Z: 6 11.405 2.260 0.089 0.597 1.000 0.800 CB 1.888 6 residues pruned to eliminate duplicates Z: 13 16.983 1.788 0.841 0.730 0.833 0.750 N 1.453 13 residues pruned to eliminate duplicates Z: 6 7.021 1.776 0.377 0.433 1.000 0.800 CA 1.377 Z: 6 2.192 1.624 0.110 0.343 0.600 0.400 O 1.075 6 residues pruned to eliminate duplicates Z: 9 6.552 1.466 0.631 0.406 1.000 0.375 CA 1.069 Z: 8 4.335 1.607 0.482 0.513 0.571 0.286 N 1.189 Z: 6 4.452 1.748 0.383 0.756 1.000 1.000 CB 0.655 Z: 8 12.389 1.855 1.086 0.679 0.857 0.571 N 1.197 8 residues pruned to eliminate duplicates Z: 8 3.568 1.812 0.637 0.842 0.857 0.714 CB 0.395 6 residues pruned to eliminate duplicates Z: 8 7.586 1.983 0.211 0.611 1.000 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 15 18.721 1.881 0.463 0.862 1.000 0.857 CA 1.335 Z: 10 6.448 1.650 0.354 0.424 0.778 0.556 N 1.339 7 1.150 1.868 -0.213 0.177 0.500 0.167 CB 0.943 ? Z: 7 3.797 1.857 0.157 0.513 0.667 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 4.295 1.390 0.832 0.383 1.000 0.667 CA 0.780 Z: 7 6.762 1.780 0.697 0.494 0.667 0.500 CA 1.380 Z: 9 3.848 1.470 0.348 0.301 0.750 0.375 CB 1.144 Z: 7 2.723 1.470 0.147 0.283 0.833 0.500 CB 1.011 Z: 9 4.019 1.993 0.149 0.339 0.875 0.375 CB 0.845 9 residues pruned to eliminate duplicates Z: 9 15.100 1.967 0.742 0.803 1.000 0.875 CB 1.196 10 residues pruned to eliminate duplicates Z: 7 5.053 1.861 0.028 0.406 0.833 0.500 CB 1.428 Z: 6 5.014 2.070 0.059 0.613 0.800 0.200 N 1.148 6 residues pruned to eliminate duplicates Z: 6 3.756 1.896 -0.014 0.405 0.800 0.600 N 1.242 Z: 7 5.231 1.983 -0.150 0.249 1.000 0.500 CB 1.691 Z: 12 7.102 1.851 0.687 0.259 1.000 0.364 N 0.903 15 residues pruned to eliminate duplicates 7 1.702 1.443 0.478 0.332 1.000 0.500 CB 0.392 ? Z: 8 8.702 1.461 0.962 0.772 1.000 0.857 CB 0.902 8 residues pruned to eliminate duplicates Z: 11 3.592 1.362 0.749 0.164 0.700 0.200 CB 1.025 Z: 10 6.565 1.884 0.197 0.456 0.778 0.444 CB 1.304 11 residues pruned to eliminate duplicates Z: 9 4.608 1.592 0.544 0.277 0.625 0.625 N 1.366 7 residues pruned to eliminate duplicates Z: 6 3.707 1.792 0.094 0.567 0.800 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 13 21.863 1.886 0.876 0.834 1.000 0.667 CA 1.337 12 residues pruned to eliminate duplicates Z: 6 4.340 1.768 0.090 0.816 1.000 0.800 CB 0.765 4 residues pruned to eliminate duplicates Z: 6 2.168 1.179 0.767 0.758 0.600 0.400 CB 0.617 Z: 8 3.271 1.403 0.531 0.191 0.714 0.429 N 1.166 Z: 8 14.380 2.115 0.039 0.860 1.000 0.571 CA 1.819 8 residues pruned to eliminate duplicates Z: 12 5.508 1.404 0.236 0.771 0.909 0.364 N 0.828 Z: 6 4.279 1.415 0.342 0.547 1.000 0.600 CA 0.962 Z: 14 16.800 2.281 0.218 0.843 0.846 0.769 CB 1.476 14 residues pruned to eliminate duplicates Z: 13 11.310 1.719 0.523 0.713 0.833 0.583 CB 1.233 Z: 12 12.212 2.142 0.160 0.816 0.909 0.455 CB 1.239 12 residues pruned to eliminate duplicates Z: 8 6.345 1.966 -0.058 0.642 0.857 0.429 CB 1.323 8 residues pruned to eliminate duplicates Z: 7 3.708 1.722 -0.167 0.468 0.833 0.500 CB 1.309 Z: 9 12.603 1.786 0.610 0.573 1.000 0.625 CA 1.443 Z: 6 2.194 1.778 0.071 0.380 0.400 0.400 N 1.464 Z: 6 6.031 1.803 0.268 0.866 0.800 0.400 CB 1.080 Z: 9 13.535 2.053 0.712 0.690 0.875 0.750 CB 1.308 9 residues pruned to eliminate duplicates Z: 9 4.161 1.373 0.656 0.346 0.750 0.500 CB 1.020 Z: 11 10.862 2.007 0.382 0.517 0.800 0.400 CA 1.522 10 residues pruned to eliminate duplicates Z: 13 15.648 1.891 0.476 0.837 0.917 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 8 3.539 1.490 0.392 0.310 0.714 0.571 CB 1.116 Using tripeptides from previous cycle as seeds Z: 12 21.676 2.312 0.407 0.708 0.909 0.364 CB 1.829 11 residues pruned to eliminate duplicates Z: 11 19.515 2.358 0.326 0.731 0.900 0.600 CA 1.781 11 residues pruned to eliminate duplicates Z: 14 14.040 2.329 0.169 0.518 0.923 0.615 CB 1.521 14 residues pruned to eliminate duplicates Z: 16 12.962 2.241 0.309 0.363 0.800 0.333 CB 1.653 16 residues pruned to eliminate duplicates Z: 13 18.379 2.388 0.449 0.670 0.833 0.583 CB 1.572 13 residues pruned to eliminate duplicates Z: 15 15.882 2.309 0.456 0.622 0.786 0.429 CB 1.431 15 residues pruned to eliminate duplicates Z: 12 15.396 2.432 0.161 0.783 0.818 0.545 CB 1.566 12 residues pruned to eliminate duplicates Z: 12 17.220 2.386 0.350 0.701 0.818 0.545 CB 1.641 12 residues pruned to eliminate duplicates Z: 14 15.692 2.369 0.361 0.698 0.769 0.385 CB 1.464 14 residues pruned to eliminate duplicates Z: 8 7.321 2.147 0.618 0.627 0.714 0.571 CB 0.989 8 residues pruned to eliminate duplicates Z: 16 25.860 2.279 0.528 0.842 0.933 0.800 CB 1.531 16 residues pruned to eliminate duplicates Z: 14 13.937 2.320 0.157 0.877 0.846 0.692 CB 1.236 14 residues pruned to eliminate duplicates Z: 16 17.524 2.282 0.356 0.743 0.867 0.800 CB 1.357 16 residues pruned to eliminate duplicates Z: 14 16.933 2.321 0.473 0.515 0.846 0.538 CB 1.600 14 residues pruned to eliminate duplicates Z: 7 4.257 1.629 0.326 0.423 0.833 0.500 CB 1.046 7 residues pruned to eliminate duplicates Z: 9 6.871 1.772 0.230 0.541 0.875 0.625 CB 1.224 6 residues pruned to eliminate duplicates Z: 7 5.093 1.744 0.351 0.416 0.833 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 7 6.097 2.010 0.064 0.460 1.000 0.667 CB 1.212 7 residues pruned to eliminate duplicates Z: 8 8.992 1.969 0.165 0.687 1.000 0.714 CB 1.249 9 residues pruned to eliminate duplicates Z: 7 8.891 1.783 0.562 0.694 1.000 0.833 CA 1.091 6 residues pruned to eliminate duplicates Z: 7 6.894 2.060 0.133 0.494 1.000 0.667 CB 1.214 6 residues pruned to eliminate duplicates Z: 10 5.606 2.154 0.430 0.776 0.556 0.556 CB 0.856 9 residues pruned to eliminate duplicates Z: 11 14.057 2.099 0.535 0.790 0.900 0.600 CB 1.189 12 residues pruned to eliminate duplicates Z: 14 21.263 2.117 0.515 0.813 1.000 0.385 CB 1.400 11 residues pruned to eliminate duplicates Z: 13 12.327 2.075 0.565 0.752 0.750 0.583 CB 1.167 13 residues pruned to eliminate duplicates Z: 10 7.045 2.217 0.264 0.612 0.778 0.222 CB 0.969 10 residues pruned to eliminate duplicates Z: 11 11.527 2.110 0.264 0.726 0.900 0.400 CB 1.238 11 residues pruned to eliminate duplicates Z: 14 11.429 2.112 0.488 0.563 0.769 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 16 8.820 1.929 0.534 0.503 0.733 0.467 CB 1.047 16 residues pruned to eliminate duplicates Z: 15 14.085 2.123 0.523 0.566 0.929 0.286 CB 1.176 15 residues pruned to eliminate duplicates Z: 12 11.210 2.095 0.612 0.659 0.909 0.545 CB 0.950 12 residues pruned to eliminate duplicates Z: 11 10.401 2.135 0.470 0.581 1.000 0.700 CB 0.969 11 residues pruned to eliminate duplicates Z: 15 15.274 2.142 0.541 0.662 0.929 0.643 CB 1.146 15 residues pruned to eliminate duplicates Z: 14 16.053 2.164 0.530 0.590 1.000 0.308 CB 1.234 14 residues pruned to eliminate duplicates Z: 13 13.029 2.197 0.458 0.530 1.000 0.417 CB 1.140 13 residues pruned to eliminate duplicates Z: 7 4.950 1.951 0.270 0.345 0.833 0.333 N 1.159 10 residues pruned to eliminate duplicates Z: 13 15.025 2.004 0.515 0.591 0.917 0.500 N 1.429 11 residues pruned to eliminate duplicates Z: 11 19.911 2.099 0.542 0.760 1.000 0.600 N 1.544 11 residues pruned to eliminate duplicates Z: 14 17.633 2.096 0.457 0.578 0.923 0.462 CB 1.608 16 residues pruned to eliminate duplicates Z: 12 16.214 1.954 0.264 0.823 1.000 0.818 CB 1.496 12 residues pruned to eliminate duplicates Z: 18 14.514 1.933 0.338 0.513 0.882 0.588 CA 1.522 22 residues pruned to eliminate duplicates Z: 11 14.209 1.961 0.570 0.748 0.900 0.500 CA 1.299 11 residues pruned to eliminate duplicates Z: 8 20.899 2.179 1.033 0.487 1.000 0.571 CB 1.806 8 residues pruned to eliminate duplicates Z: 12 18.224 1.888 0.487 0.843 1.000 0.909 CB 1.458 12 residues pruned to eliminate duplicates Z: 6 8.923 2.095 0.077 0.588 1.000 0.400 CB 1.625 6 residues pruned to eliminate duplicates Z: 7 12.377 1.798 0.737 0.744 0.833 0.500 CA 1.560 7 residues pruned to eliminate duplicates Z: 6 6.856 2.330 0.021 0.435 1.000 0.600 CB 1.379 Z: 6 8.094 2.324 0.141 0.366 1.000 0.600 CB 1.577 6 residues pruned to eliminate duplicates Z: 6 3.511 2.297 -0.351 0.325 0.800 0.400 CA 1.596 6 residues pruned to eliminate duplicates Z: 7 6.534 2.188 -0.032 0.291 1.000 0.333 CB 1.593 6 residues pruned to eliminate duplicates Z: 10 5.132 2.091 0.001 0.427 0.778 0.333 CB 1.134 17 residues pruned to eliminate duplicates Z: 11 5.807 1.848 0.256 0.434 0.800 0.300 CB 1.058 9 residues pruned to eliminate duplicates Z: 6 2.809 1.619 0.855 0.593 0.800 0.200 CB 0.478 Z: 7 3.003 1.087 0.621 0.575 0.833 0.167 CA 0.776 Z: 7 4.266 1.135 0.641 0.685 1.000 0.333 N 0.789 7 residues pruned to eliminate duplicates Z: 6 2.005 1.125 0.731 0.535 0.800 0.200 CA 0.556 6 residues pruned to eliminate duplicates Z: 11 4.729 1.649 0.013 0.498 0.700 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 11 7.122 1.731 0.276 0.562 0.700 0.300 CB 1.372 15 residues pruned to eliminate duplicates Z: 12 6.878 1.594 0.433 0.614 0.727 0.455 CB 1.121 12 residues pruned to eliminate duplicates Z: 10 7.214 1.778 0.566 0.514 0.778 0.333 CB 1.096 10 residues pruned to eliminate duplicates Z: 13 9.018 1.607 0.311 0.690 0.917 0.500 CB 1.133 12 residues pruned to eliminate duplicates Z: 7 4.950 1.544 0.514 0.778 0.667 0.500 CB 1.014 7 residues pruned to eliminate duplicates Z: 7 5.103 1.639 0.457 0.695 1.000 0.500 CB 0.731 7 residues pruned to eliminate duplicates Z: 6 2.567 1.659 0.109 0.598 0.800 0.600 CB 0.710 5 residues pruned to eliminate duplicates Z: 10 14.089 1.868 0.572 0.805 1.000 0.667 CB 1.225 10 residues pruned to eliminate duplicates Z: 16 14.217 1.747 0.531 0.762 0.867 0.600 CB 1.254 16 residues pruned to eliminate duplicates Z: 13 12.098 1.897 0.496 0.552 1.000 0.500 CB 1.170 13 residues pruned to eliminate duplicates Z: 10 12.291 1.859 0.359 0.653 1.000 0.444 CA 1.406 10 residues pruned to eliminate duplicates Z: 13 8.019 1.729 0.209 0.660 0.750 0.667 CB 1.273 13 residues pruned to eliminate duplicates Z: 9 9.497 1.825 0.266 0.669 1.000 0.500 N 1.243 9 residues pruned to eliminate duplicates Z: 10 5.270 1.814 0.701 0.329 0.556 0.444 CB 1.235 10 residues pruned to eliminate duplicates Z: 10 9.311 1.863 0.512 0.610 0.889 0.667 CB 1.117 10 residues pruned to eliminate duplicates Z: 16 16.677 1.915 0.366 0.682 0.933 0.533 CA 1.492 16 residues pruned to eliminate duplicates Z: 11 14.511 2.058 0.451 0.653 1.000 0.700 CB 1.333 11 residues pruned to eliminate duplicates Z: 13 13.357 1.842 0.578 0.796 1.000 0.750 CB 1.023 13 residues pruned to eliminate duplicates Z: 6 3.623 1.637 0.775 0.587 0.800 0.400 CB 0.641 5 residues pruned to eliminate duplicates Z: 14 15.247 1.727 0.679 0.758 1.000 0.692 CA 1.159 14 residues pruned to eliminate duplicates Z: 13 18.230 1.876 0.611 0.848 1.000 0.750 CA 1.291 13 residues pruned to eliminate duplicates Z: 6 3.040 1.694 0.062 0.473 0.800 0.600 N 0.970 13 residues pruned to eliminate duplicates Z: 6 11.025 1.936 0.655 0.837 1.000 0.800 CA 1.151 8 residues pruned to eliminate duplicates Z: 11 20.418 2.058 0.621 0.865 0.900 0.700 CB 1.576 11 residues pruned to eliminate duplicates Z: 13 17.373 2.017 0.683 0.671 0.833 0.667 CB 1.514 13 residues pruned to eliminate duplicates Z: 11 14.799 1.908 0.640 0.708 0.800 0.600 CB 1.547 11 residues pruned to eliminate duplicates Z: 16 19.325 1.969 0.802 0.657 0.933 0.467 CB 1.303 16 residues pruned to eliminate duplicates Z: 7 14.303 1.993 1.051 0.626 1.000 0.500 CB 1.269 7 residues pruned to eliminate duplicates Z: 7 11.083 2.020 0.637 0.756 0.833 0.667 N 1.308 7 residues pruned to eliminate duplicates Z: 9 9.267 2.021 0.342 0.502 1.000 0.375 CB 1.207 9 residues pruned to eliminate duplicates Z: 11 8.405 2.021 0.496 0.505 0.700 0.700 CB 1.249 11 residues pruned to eliminate duplicates Z: 6 2.838 1.831 -0.140 0.100 1.000 0.200 CA 1.343 6 residues pruned to eliminate duplicates Z: 11 10.559 1.961 0.336 0.565 1.000 0.600 N 1.197 11 residues pruned to eliminate duplicates Z: 21 17.839 1.987 0.576 0.517 0.850 0.350 CA 1.474 29 residues pruned to eliminate duplicates Z: 15 18.288 2.000 0.301 0.802 0.929 0.714 CA 1.554 15 residues pruned to eliminate duplicates Z: 20 17.461 1.976 0.579 0.605 0.842 0.368 CA 1.381 20 residues pruned to eliminate duplicates Z: 21 14.440 2.043 0.480 0.517 0.750 0.350 CA 1.400 21 residues pruned to eliminate duplicates Z: 12 12.388 1.972 0.414 0.583 1.000 0.545 CA 1.237 22 residues pruned to eliminate duplicates Z: 7 8.050 1.872 0.676 0.439 0.833 0.500 CB 1.338 7 residues pruned to eliminate duplicates Z: 12 11.181 1.985 0.579 0.515 0.727 0.455 CA 1.457 12 residues pruned to eliminate duplicates Z: 14 11.619 1.976 0.431 0.462 0.923 0.231 CA 1.284 14 residues pruned to eliminate duplicates Z: 12 10.831 1.913 0.823 0.558 0.818 0.455 CA 1.082 12 residues pruned to eliminate duplicates Z: 21 16.485 2.011 0.437 0.468 0.850 0.500 CB 1.550 21 residues pruned to eliminate duplicates Z: 11 14.153 2.033 0.330 0.588 1.000 0.700 CA 1.521 11 residues pruned to eliminate duplicates Z: 17 10.909 2.114 0.183 0.480 0.812 0.375 CB 1.370 13 residues pruned to eliminate duplicates Z: 14 10.840 2.067 0.428 0.612 0.846 0.538 CB 1.082 23 residues pruned to eliminate duplicates Z: 12 15.657 2.007 0.515 0.729 0.909 0.364 CB 1.389 11 residues pruned to eliminate duplicates Z: 8 5.942 2.058 0.003 0.357 0.857 0.143 CB 1.480 Z: 14 15.762 2.068 0.454 0.620 1.000 0.692 CB 1.298 21 residues pruned to eliminate duplicates Z: 9 18.232 2.165 0.755 0.773 1.000 0.625 CB 1.332 9 residues pruned to eliminate duplicates Z: 12 10.306 2.017 0.284 0.599 0.909 0.273 CB 1.200 12 residues pruned to eliminate duplicates Z: 14 18.119 2.082 0.442 0.756 1.000 0.538 CB 1.332 14 residues pruned to eliminate duplicates Z: 7 9.331 1.942 0.670 0.559 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 22 17.342 2.131 0.188 0.562 1.000 0.714 CB 1.408 22 residues pruned to eliminate duplicates Z: 13 14.298 2.064 0.285 0.658 1.000 0.500 CB 1.344 13 residues pruned to eliminate duplicates Z: 13 17.060 2.142 0.432 0.734 1.000 0.583 CB 1.301 13 residues pruned to eliminate duplicates Z: 14 13.355 2.042 0.394 0.611 0.923 0.385 CB 1.268 14 residues pruned to eliminate duplicates Z: 6 3.194 1.327 0.437 0.553 0.800 0.800 O 0.889 Z: 6 5.587 1.691 0.265 0.355 1.000 1.000 N 1.366 5 residues pruned to eliminate duplicates Z: 7 7.000 2.053 0.026 0.732 0.833 0.333 N 1.322 6 residues pruned to eliminate duplicates Z: 8 8.752 2.207 0.102 0.758 0.857 0.714 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 10.395 2.186 0.435 0.816 0.833 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 7 12.029 2.118 0.340 0.755 1.000 0.500 CB 1.378 7 residues pruned to eliminate duplicates Z: 8 4.794 2.040 0.285 0.289 0.714 0.286 CB 1.227 8 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 12 D: 16 E: 7 F: 10 G: 15 H: 16 I: 12 J: 15 K: 16 L: 49 M: 7 N: 8 CC for partial structure against native data = 15.40 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.718, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.825, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.864, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.844, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.830, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.815, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.805, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.795, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.789, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.782, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2078 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 420 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.883 2.172 0.423 0.743 0.778 0.444 CB 1.660 B: 9 11.074 2.069 -0.091 0.798 1.000 0.500 CB 1.605 C: 7 7.245 2.162 0.293 0.821 0.667 0.500 CB 1.201 D: 8 7.062 1.745 0.159 0.438 1.000 0.429 CB 1.407 E: 11 13.610 2.234 0.409 0.758 0.700 0.600 N 1.554 11 residues pruned to eliminate duplicates F: 16 16.795 2.029 0.385 0.865 0.933 0.733 CB 1.211 10 residues pruned to eliminate duplicates G: 14 19.757 2.284 0.194 0.887 1.000 0.538 CB 1.449 15 residues pruned to eliminate duplicates H: 12 13.519 2.107 0.403 0.808 0.727 0.545 CB 1.450 12 residues pruned to eliminate duplicates I: 11 16.764 2.051 0.450 0.756 0.900 0.700 CB 1.577 J: 6 9.806 1.901 0.493 0.832 1.000 0.800 CB 1.160 6 residues pruned to eliminate duplicates K: 6 9.048 1.826 0.249 0.680 1.000 0.600 N 1.504 L: 20 14.565 2.210 0.188 0.501 0.947 0.316 CB 1.343 11 residues pruned to eliminate duplicates M: 9 9.333 1.888 0.546 0.853 0.750 0.625 N 1.114 N: 13 20.000 2.075 0.278 0.795 1.000 0.583 CA 1.682 9 residues pruned to eliminate duplicates O: 7 7.935 2.044 0.387 0.666 0.667 0.333 N 1.470 7 residues pruned to eliminate duplicates P: 7 6.198 1.961 -0.120 0.755 1.000 0.667 CB 1.169 Q: 11 13.820 2.028 0.301 0.765 0.900 0.500 CB 1.454 11 residues pruned to eliminate duplicates R: 13 17.491 2.066 0.242 0.776 0.917 0.833 O 1.681 13 residues pruned to eliminate duplicates S: 13 4.149 1.753 0.615 0.321 0.583 0.417 CB 0.884 T: 7 4.038 1.821 0.180 0.363 0.833 0.333 CB 1.067 U: 24 18.035 2.171 0.284 0.571 0.913 0.565 CB 1.380 20 residues pruned to eliminate duplicates V: 12 14.961 2.140 -0.101 0.879 1.000 0.909 CB 1.701 12 residues pruned to eliminate duplicates W: 15 16.384 2.158 0.268 0.882 0.857 0.571 CB 1.352 15 residues pruned to eliminate duplicates X: 17 16.882 2.083 0.150 0.607 0.938 0.625 CB 1.697 10 residues pruned to eliminate duplicates Y: 11 11.744 1.960 0.521 0.718 0.800 0.600 CB 1.278 Z: 7 6.480 1.994 -0.027 0.586 0.833 0.333 CB 1.507 Z: 8 9.070 2.051 0.171 0.606 0.857 0.571 N 1.505 Z: 14 14.147 1.913 0.211 0.771 1.000 0.462 CB 1.333 18 residues pruned to eliminate duplicates Z: 9 11.142 1.856 0.388 0.579 1.000 0.500 CB 1.417 Z: 7 9.136 1.949 0.349 0.490 1.000 0.500 O 1.433 Z: 14 18.923 2.121 0.293 0.832 1.000 0.923 CA 1.437 13 residues pruned to eliminate duplicates Z: 12 20.198 2.065 0.466 0.846 1.000 0.636 CB 1.495 12 residues pruned to eliminate duplicates Z: 10 15.920 2.028 0.542 0.720 0.889 0.556 CB 1.565 12 residues pruned to eliminate duplicates Z: 6 10.725 2.126 -0.032 0.830 1.000 1.000 CA 1.752 6 residues pruned to eliminate duplicates Z: 9 8.513 1.904 0.372 0.678 0.750 0.625 CB 1.303 Z: 11 8.104 2.013 0.191 0.764 0.900 0.800 CB 0.939 Z: 17 10.892 2.103 0.211 0.403 0.875 0.688 CB 1.353 17 residues pruned to eliminate duplicates Z: 13 15.800 1.850 0.616 0.740 0.833 0.750 N 1.477 12 residues pruned to eliminate duplicates Z: 7 10.757 2.102 0.319 0.744 1.000 0.333 CB 1.273 Z: 10 14.460 2.196 0.332 0.887 0.889 0.889 CB 1.337 10 residues pruned to eliminate duplicates Z: 16 8.718 1.778 0.280 0.452 1.000 0.533 CA 1.039 10 residues pruned to eliminate duplicates Z: 16 13.579 2.106 0.194 0.794 0.800 0.533 CB 1.346 16 residues pruned to eliminate duplicates Z: 17 9.949 1.989 0.409 0.439 0.750 0.438 CB 1.261 17 residues pruned to eliminate duplicates Z: 7 3.335 1.868 0.156 0.493 1.000 0.667 CB 0.635 Z: 10 9.018 2.214 0.132 0.824 0.778 0.444 CB 1.164 7 residues pruned to eliminate duplicates Z: 8 12.014 2.192 0.320 0.808 0.714 0.714 N 1.680 8 residues pruned to eliminate duplicates Z: 16 13.305 1.857 0.416 0.798 0.867 0.467 CB 1.162 9 residues pruned to eliminate duplicates Z: 8 9.489 1.958 0.468 0.443 0.857 0.429 CB 1.544 Z: 14 12.805 1.852 0.561 0.714 0.769 0.462 CB 1.316 14 residues pruned to eliminate duplicates Z: 7 3.418 1.869 0.331 0.088 0.667 0.500 CB 1.432 8 residues pruned to eliminate duplicates Z: 10 3.443 1.892 -0.122 0.401 0.889 0.444 CB 0.862 10 residues pruned to eliminate duplicates Z: 12 7.525 1.931 0.173 0.340 0.818 0.545 CB 1.457 Z: 6 7.987 1.918 0.525 0.274 1.000 0.400 CB 1.578 Z: 7 4.687 1.899 0.191 0.249 0.833 0.667 O 1.355 7 residues pruned to eliminate duplicates Z: 9 16.470 1.883 0.760 0.773 1.000 0.625 CA 1.381 9 residues pruned to eliminate duplicates Z: 17 19.255 1.976 0.748 0.817 0.938 0.750 CB 1.130 18 residues pruned to eliminate duplicates Z: 10 9.758 1.944 0.351 0.742 0.889 0.444 CB 1.122 10 residues pruned to eliminate duplicates Z: 9 3.097 1.695 -0.053 0.387 1.000 0.750 CB 0.769 7 residues pruned to eliminate duplicates Z: 11 8.497 1.797 0.748 0.540 0.800 0.400 CB 1.028 10 residues pruned to eliminate duplicates Z: 12 10.752 2.143 0.525 0.753 0.818 0.545 CB 0.968 12 residues pruned to eliminate duplicates Z: 16 20.619 2.098 0.258 0.839 0.933 0.733 CB 1.613 16 residues pruned to eliminate duplicates Z: 20 14.766 2.090 0.358 0.616 0.895 0.526 CB 1.195 20 residues pruned to eliminate duplicates Z: 6 7.688 2.059 -0.144 0.842 1.000 1.000 CB 1.454 7 residues pruned to eliminate duplicates Z: 6 2.708 1.759 0.064 0.530 0.800 0.400 CB 0.786 Z: 23 12.500 2.045 0.143 0.492 0.818 0.545 CB 1.404 23 residues pruned to eliminate duplicates Z: 11 7.572 1.669 0.335 0.447 0.900 0.600 CB 1.261 9 residues pruned to eliminate duplicates Z: 7 5.612 2.034 0.507 0.801 0.833 0.667 CB 0.690 7 residues pruned to eliminate duplicates Z: 8 6.400 1.861 0.231 0.358 1.000 0.286 CB 1.231 8 residues pruned to eliminate duplicates Z: 13 18.682 2.259 0.340 0.571 0.917 0.583 CB 1.814 12 residues pruned to eliminate duplicates Z: 6 3.950 1.968 0.096 0.513 0.800 0.600 CB 1.010 Z: 10 5.186 1.618 0.220 0.717 0.778 0.778 CB 0.925 10 residues pruned to eliminate duplicates Z: 12 20.646 2.286 0.095 0.903 1.000 0.909 CB 1.772 14 residues pruned to eliminate duplicates Z: 14 14.742 1.934 0.265 0.743 0.923 0.462 CB 1.457 14 residues pruned to eliminate duplicates Z: 10 14.985 1.983 0.517 0.886 1.000 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 7 8.147 2.096 0.212 0.479 0.833 0.500 CA 1.604 7 residues pruned to eliminate duplicates Z: 7 7.573 1.751 0.398 0.804 1.000 0.333 CB 0.969 7 residues pruned to eliminate duplicates Z: 7 6.776 1.901 0.055 0.702 0.833 0.667 CB 1.377 Z: 7 6.168 2.143 0.625 0.221 0.667 0.500 CB 1.503 Z: 9 13.693 2.193 0.660 0.832 1.000 1.000 CB 0.998 10 residues pruned to eliminate duplicates Z: 9 3.451 1.666 0.435 0.347 0.625 0.250 CB 0.964 Z: 9 5.918 1.673 0.503 0.493 0.625 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 8 5.306 1.698 0.122 0.713 1.000 0.571 C 0.867 6 1.490 1.049 0.577 0.696 0.800 0.800 CB 0.421 ? Z: 12 16.415 1.928 0.827 0.767 0.727 0.455 CB 1.525 12 residues pruned to eliminate duplicates Z: 12 13.120 2.030 0.350 0.852 1.000 0.455 CB 1.067 12 residues pruned to eliminate duplicates Z: 7 6.450 1.907 0.259 0.747 0.833 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 8 6.515 2.087 -0.036 0.424 1.000 0.714 CB 1.324 8 residues pruned to eliminate duplicates Z: 12 8.475 1.925 0.408 0.418 0.727 0.364 N 1.413 10 residues pruned to eliminate duplicates Z: 8 6.003 1.647 0.449 0.554 0.857 0.571 O 1.052 7 residues pruned to eliminate duplicates Z: 16 11.702 2.276 0.217 0.583 0.800 0.467 CB 1.260 16 residues pruned to eliminate duplicates Z: 6 4.352 1.601 0.078 0.604 0.800 0.600 O 1.277 Z: 7 9.367 1.904 0.389 0.786 1.000 1.000 CB 1.125 Z: 7 11.868 1.676 0.685 0.832 1.000 1.000 CA 1.288 7 residues pruned to eliminate duplicates Z: 9 4.540 1.686 0.544 0.459 0.625 0.375 N 1.029 Z: 12 16.339 1.789 0.619 0.786 1.000 0.545 CB 1.323 12 residues pruned to eliminate duplicates Z: 16 15.388 1.897 0.629 0.802 0.867 0.467 CB 1.140 16 residues pruned to eliminate duplicates Z: 7 5.229 1.665 1.387 0.711 0.667 0.667 CB 0.665 Z: 9 7.625 1.923 -0.037 0.478 1.000 0.625 N 1.488 9 residues pruned to eliminate duplicates Z: 8 5.828 1.772 0.086 0.535 1.000 0.571 CB 1.106 Z: 17 19.776 1.941 0.513 0.851 0.938 0.625 CB 1.329 17 residues pruned to eliminate duplicates Z: 11 11.944 1.690 0.877 0.554 1.000 0.600 CB 1.130 11 residues pruned to eliminate duplicates Z: 9 10.197 1.885 0.008 0.881 1.000 0.875 CB 1.375 Z: 15 17.743 2.128 0.220 0.856 0.929 0.571 CB 1.450 15 residues pruned to eliminate duplicates Z: 6 5.543 1.927 0.161 0.498 0.800 0.400 CB 1.388 Z: 8 9.562 1.843 0.674 0.465 0.857 0.714 N 1.417 Z: 14 19.056 1.958 0.559 0.748 0.923 0.538 N 1.503 15 residues pruned to eliminate duplicates Z: 8 3.404 2.095 -0.158 0.075 0.857 0.286 CB 1.481 4 residues pruned to eliminate duplicates Z: 6 6.494 1.781 0.050 0.719 1.000 1.000 CB 1.273 6 residues pruned to eliminate duplicates Z: 8 4.713 1.699 0.689 0.214 0.714 0.571 CB 1.217 Z: 7 8.722 1.885 0.093 0.780 1.000 0.500 CB 1.351 7 residues pruned to eliminate duplicates Z: 6 3.127 1.296 0.516 0.600 0.800 0.600 N 0.809 Z: 7 2.972 1.758 -0.017 0.266 0.833 0.500 CB 1.100 Z: 8 3.591 1.723 -0.183 0.461 1.000 0.429 CB 1.003 Z: 13 10.927 1.711 0.573 0.764 0.750 0.500 CB 1.236 13 residues pruned to eliminate duplicates Z: 10 6.185 1.513 0.707 0.539 0.889 0.333 CB 0.864 Z: 6 2.475 1.799 0.083 0.567 0.800 0.600 CB 0.665 Z: 17 11.237 1.854 0.442 0.451 0.875 0.500 CB 1.262 14 residues pruned to eliminate duplicates Z: 7 7.464 1.739 0.366 0.501 1.000 0.333 CB 1.283 Z: 8 2.714 1.451 0.112 0.437 0.857 0.714 CB 0.791 Z: 10 3.635 1.694 0.579 0.189 0.778 0.444 CB 0.845 Z: 12 7.632 1.741 0.212 0.535 0.818 0.364 CB 1.289 12 residues pruned to eliminate duplicates Z: 6 3.696 1.573 0.277 0.649 1.000 0.600 CB 0.716 7 1.800 1.908 0.375 0.083 0.333 0.333 CB 1.441 ? Z: 7 5.505 1.699 0.141 0.443 1.000 0.500 CB 1.230 6 residues pruned to eliminate duplicates 7 1.344 1.791 0.052 0.333 0.333 0.333 CB 1.050 ? Z: 6 6.942 1.790 0.005 0.645 1.000 1.000 N 1.506 Z: 8 4.246 1.773 0.200 0.362 0.857 0.429 CB 1.022 Z: 11 5.643 1.559 0.218 0.345 1.000 0.500 CB 1.112 Z: 6 2.788 1.598 0.380 0.413 0.600 0.200 N 1.032 Z: 6 3.367 1.468 0.814 0.298 0.600 0.400 CA 1.180 Z: 13 15.397 2.032 0.676 0.736 0.833 0.500 CB 1.268 13 residues pruned to eliminate duplicates Z: 8 6.916 2.227 0.098 0.678 0.714 0.571 CB 1.271 7 residues pruned to eliminate duplicates Z: 12 16.287 1.984 0.682 0.812 0.818 0.636 CB 1.371 27 residues pruned to eliminate duplicates Z: 9 5.406 1.998 0.308 0.366 0.750 0.500 CB 1.126 Z: 6 3.676 1.632 0.075 0.477 1.000 0.600 N 0.959 Z: 15 18.337 1.993 0.168 0.855 0.929 0.714 CB 1.674 14 residues pruned to eliminate duplicates Z: 10 4.518 1.805 0.109 0.548 0.667 0.333 CB 1.078 10 residues pruned to eliminate duplicates Z: 15 10.219 2.017 0.354 0.741 0.643 0.500 CB 1.254 15 residues pruned to eliminate duplicates Z: 6 6.283 1.955 0.736 0.538 0.600 0.400 CB 1.330 Z: 10 5.587 1.593 0.709 0.382 0.889 0.333 CB 0.873 10 residues pruned to eliminate duplicates Z: 7 3.164 1.565 0.187 0.369 0.667 0.333 N 1.199 Z: 14 19.185 2.016 0.320 0.761 0.923 0.615 CB 1.718 14 residues pruned to eliminate duplicates Z: 8 2.856 1.391 0.415 0.456 0.714 0.429 CB 0.803 Z: 8 7.400 2.059 0.277 0.421 0.857 0.429 CB 1.348 8 residues pruned to eliminate duplicates Z: 12 4.031 1.647 0.364 0.305 0.727 0.273 CB 0.924 9 residues pruned to eliminate duplicates Z: 6 3.047 1.546 0.117 0.477 0.800 0.800 C 1.010 Z: 10 5.984 1.830 0.665 0.170 0.667 0.222 CB 1.466 Z: 9 4.665 1.472 0.757 0.574 0.750 0.500 CB 0.792 6 0.855 0.928 0.168 0.412 0.800 0.600 N 0.484 ? Using tripeptides from previous cycle as seeds Z: 13 15.240 2.020 0.122 0.777 1.000 0.583 N 1.520 13 residues pruned to eliminate duplicates Z: 19 9.116 1.860 0.189 0.408 0.778 0.500 CB 1.376 19 residues pruned to eliminate duplicates Z: 13 13.579 1.978 0.475 0.679 0.917 0.333 N 1.243 13 residues pruned to eliminate duplicates Z: 6 5.493 2.165 0.091 0.522 0.600 0.400 CB 1.697 6 residues pruned to eliminate duplicates Z: 16 16.039 1.921 0.744 0.665 0.867 0.267 N 1.224 16 residues pruned to eliminate duplicates Z: 13 16.705 2.082 0.602 0.784 0.833 0.333 N 1.351 13 residues pruned to eliminate duplicates Z: 8 12.019 1.899 0.667 0.759 0.857 0.429 CB 1.330 8 residues pruned to eliminate duplicates Z: 7 9.787 2.050 0.355 0.886 0.833 0.333 CB 1.245 7 residues pruned to eliminate duplicates Z: 11 17.521 1.957 0.753 0.634 1.000 0.500 N 1.424 11 residues pruned to eliminate duplicates Z: 36 15.644 1.901 0.357 0.509 0.800 0.543 CB 1.271 39 residues pruned to eliminate duplicates Z: 14 27.494 2.375 0.412 0.877 1.000 0.692 CB 1.651 15 residues pruned to eliminate duplicates Z: 11 27.402 2.311 0.480 0.824 1.000 0.600 CB 1.913 11 residues pruned to eliminate duplicates Z: 12 22.555 2.153 0.655 0.759 1.000 0.545 CB 1.516 12 residues pruned to eliminate duplicates Z: 11 20.098 2.317 0.612 0.573 0.900 0.300 CA 1.762 11 residues pruned to eliminate duplicates Z: 11 19.359 2.383 0.471 0.588 0.900 0.600 CB 1.783 11 residues pruned to eliminate duplicates Z: 9 24.564 2.481 0.440 0.786 1.000 0.500 CB 1.889 9 residues pruned to eliminate duplicates Z: 11 22.670 2.423 0.410 0.656 1.000 0.500 CB 1.815 11 residues pruned to eliminate duplicates Z: 8 13.498 2.185 0.335 0.733 0.857 0.429 CB 1.655 8 residues pruned to eliminate duplicates Z: 12 8.384 2.215 0.064 0.554 0.727 0.455 CB 1.399 12 residues pruned to eliminate duplicates Z: 13 17.658 2.170 0.338 0.790 1.000 0.667 CB 1.362 13 residues pruned to eliminate duplicates Z: 12 15.484 2.167 0.488 0.766 0.909 0.909 CB 1.258 12 residues pruned to eliminate duplicates Z: 11 16.314 2.156 0.591 0.884 0.900 0.600 CB 1.207 10 residues pruned to eliminate duplicates Z: 15 18.458 2.268 0.415 0.844 0.857 0.643 CB 1.335 15 residues pruned to eliminate duplicates Z: 15 12.113 2.150 0.400 0.590 0.857 0.500 CB 1.151 15 residues pruned to eliminate duplicates Z: 7 9.853 1.843 0.717 0.740 1.000 0.833 CA 1.025 Z: 6 9.408 1.848 0.691 0.727 1.000 0.600 CA 1.097 7 residues pruned to eliminate duplicates Z: 15 14.101 2.150 0.338 0.773 0.857 0.571 CB 1.201 25 residues pruned to eliminate duplicates Z: 14 17.744 2.141 0.629 0.704 0.923 0.308 CB 1.270 16 residues pruned to eliminate duplicates Z: 15 17.631 2.119 0.536 0.764 0.929 0.500 CB 1.233 15 residues pruned to eliminate duplicates Z: 13 17.004 2.173 0.500 0.742 0.833 0.417 CB 1.456 13 residues pruned to eliminate duplicates Z: 15 11.037 2.065 0.428 0.547 0.857 0.571 CB 1.114 15 residues pruned to eliminate duplicates Z: 14 13.429 2.072 0.514 0.613 0.923 0.462 CB 1.156 14 residues pruned to eliminate duplicates Z: 15 15.135 2.130 0.683 0.553 0.929 0.571 CB 1.154 13 residues pruned to eliminate duplicates Z: 9 14.227 2.155 0.691 0.785 0.875 0.750 CB 1.228 9 residues pruned to eliminate duplicates Z: 8 10.846 2.184 0.725 0.553 0.857 0.429 CB 1.205 8 residues pruned to eliminate duplicates Z: 9 12.895 2.180 0.723 0.666 1.000 0.500 CB 1.041 9 residues pruned to eliminate duplicates Z: 16 11.380 2.007 0.525 0.578 0.933 0.467 CB 0.954 14 residues pruned to eliminate duplicates Z: 14 17.927 2.122 0.617 0.748 0.923 0.385 CB 1.257 16 residues pruned to eliminate duplicates Z: 11 16.053 2.123 0.530 0.690 0.900 0.700 CA 1.458 20 residues pruned to eliminate duplicates Z: 11 14.854 1.909 0.465 0.679 1.000 0.700 CA 1.424 11 residues pruned to eliminate duplicates Z: 13 14.005 2.142 0.386 0.570 0.833 0.583 CB 1.528 17 residues pruned to eliminate duplicates Z: 10 11.260 2.095 0.487 0.618 0.778 0.556 CA 1.386 10 residues pruned to eliminate duplicates Z: 10 12.028 1.899 0.851 0.547 0.778 0.444 N 1.401 10 residues pruned to eliminate duplicates Z: 16 15.850 2.045 0.391 0.564 0.933 0.533 CB 1.449 16 residues pruned to eliminate duplicates Z: 10 12.408 2.115 0.346 0.752 0.889 0.667 CA 1.305 10 residues pruned to eliminate duplicates Z: 6 12.004 1.991 0.878 0.573 1.000 0.400 CB 1.338 5 residues pruned to eliminate duplicates Z: 9 18.197 1.998 0.686 0.791 1.000 0.500 CA 1.479 9 residues pruned to eliminate duplicates Z: 8 10.483 1.897 0.621 0.577 0.857 0.714 CB 1.396 8 residues pruned to eliminate duplicates Z: 6 7.060 2.030 0.475 0.352 1.000 0.400 CB 1.237 6 residues pruned to eliminate duplicates Z: 6 4.684 1.881 -0.064 0.461 1.000 1.000 CA 1.237 6 residues pruned to eliminate duplicates Z: 12 6.820 1.913 0.312 0.270 0.909 0.545 CA 1.170 13 residues pruned to eliminate duplicates Z: 7 7.756 1.897 0.596 0.344 0.833 0.167 CA 1.487 7 residues pruned to eliminate duplicates Z: 9 6.471 2.039 0.255 0.326 0.875 0.375 CB 1.238 9 residues pruned to eliminate duplicates Z: 14 6.108 1.886 0.235 0.236 0.769 0.462 CB 1.284 Z: 12 8.986 2.000 0.334 0.531 0.727 0.364 CB 1.354 12 residues pruned to eliminate duplicates Z: 9 6.802 1.969 0.232 0.331 0.875 0.375 N 1.363 Z: 16 12.407 1.680 0.450 0.706 1.000 0.333 CB 1.090 11 residues pruned to eliminate duplicates Z: 10 7.442 1.745 0.178 0.762 0.889 0.444 CB 1.075 10 residues pruned to eliminate duplicates Z: 11 6.238 1.931 0.071 0.390 0.800 0.400 N 1.339 11 residues pruned to eliminate duplicates Z: 8 5.826 1.925 0.255 0.421 0.714 0.429 N 1.384 8 residues pruned to eliminate duplicates Z: 25 11.461 1.773 0.419 0.399 0.750 0.417 N 1.380 42 residues pruned to eliminate duplicates Z: 11 9.517 1.851 0.519 0.693 0.700 0.300 CB 1.283 11 residues pruned to eliminate duplicates Z: 8 5.380 1.664 0.292 0.559 0.857 0.286 CB 1.043 8 residues pruned to eliminate duplicates Z: 14 8.826 1.900 0.302 0.431 0.846 0.462 CB 1.257 12 residues pruned to eliminate duplicates Z: 10 16.205 1.915 0.438 0.788 1.000 0.778 O 1.523 11 residues pruned to eliminate duplicates Z: 10 11.720 1.842 0.293 0.807 0.889 0.778 O 1.411 10 residues pruned to eliminate duplicates Z: 10 9.487 1.764 0.152 0.842 1.000 0.778 CB 1.159 10 residues pruned to eliminate duplicates Z: 11 12.139 1.938 0.853 0.567 0.900 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 9 6.351 1.930 0.418 0.660 0.875 0.500 CB 0.809 9 residues pruned to eliminate duplicates Z: 10 13.133 2.082 0.669 0.619 0.889 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 11 8.797 1.991 0.395 0.673 0.800 0.300 CB 1.068 11 residues pruned to eliminate duplicates Z: 15 20.736 2.055 0.523 0.695 0.929 0.643 CA 1.597 15 residues pruned to eliminate duplicates Z: 14 24.502 1.950 0.689 0.832 1.000 0.692 CB 1.549 14 residues pruned to eliminate duplicates Z: 17 22.860 1.966 0.770 0.823 0.938 0.562 CB 1.324 17 residues pruned to eliminate duplicates Z: 12 24.011 2.074 0.675 0.795 1.000 0.545 CB 1.609 12 residues pruned to eliminate duplicates Z: 11 14.542 2.028 0.688 0.661 0.800 0.500 CB 1.446 11 residues pruned to eliminate duplicates Z: 15 16.844 2.068 0.525 0.687 0.786 0.500 CA 1.530 15 residues pruned to eliminate duplicates Z: 11 12.249 1.887 0.549 0.584 0.800 0.600 CB 1.527 11 residues pruned to eliminate duplicates Z: 6 5.222 1.758 -0.142 0.670 1.000 1.000 N 1.324 6 residues pruned to eliminate duplicates Z: 7 6.137 2.055 0.662 0.358 0.500 0.333 CA 1.710 7 residues pruned to eliminate duplicates Z: 13 10.263 1.887 0.353 0.572 0.917 0.583 N 1.181 13 residues pruned to eliminate duplicates Z: 10 18.173 2.210 0.747 0.672 0.889 0.556 CB 1.506 10 residues pruned to eliminate duplicates Z: 12 12.151 2.111 0.248 0.568 0.909 0.818 CB 1.433 12 residues pruned to eliminate duplicates Z: 15 12.389 2.116 -0.033 0.663 0.857 0.643 CB 1.624 15 residues pruned to eliminate duplicates Z: 15 18.603 2.199 0.128 0.688 0.929 0.571 CB 1.818 15 residues pruned to eliminate duplicates Z: 15 6.981 1.848 0.609 0.273 0.571 0.143 CB 1.421 15 residues pruned to eliminate duplicates Z: 13 10.082 1.954 0.653 0.368 0.667 0.167 CB 1.557 13 residues pruned to eliminate duplicates Z: 15 10.018 1.892 0.415 0.386 0.714 0.429 CB 1.581 15 residues pruned to eliminate duplicates Z: 8 3.485 1.729 -0.046 0.415 1.000 0.571 N 0.873 8 residues pruned to eliminate duplicates Z: 10 5.335 1.975 0.364 0.342 0.556 0.444 N 1.412 10 residues pruned to eliminate duplicates Z: 10 16.706 1.986 0.780 0.689 0.889 0.444 N 1.490 10 residues pruned to eliminate duplicates Z: 45 24.677 1.868 0.569 0.471 0.932 0.364 CB 1.404 45 residues pruned to eliminate duplicates Z: 7 5.468 1.750 0.372 0.480 0.833 0.333 CA 1.138 7 residues pruned to eliminate duplicates Z: 34 24.926 2.156 0.466 0.593 0.909 0.576 CB 1.381 34 residues pruned to eliminate duplicates Z: 6 4.257 1.687 0.706 0.406 1.000 0.800 CA 0.730 6 residues pruned to eliminate duplicates Z: 8 12.524 2.216 0.268 0.495 1.000 0.571 CB 1.694 8 residues pruned to eliminate duplicates Z: 22 19.844 2.225 0.211 0.607 0.952 0.429 CB 1.524 22 residues pruned to eliminate duplicates Z: 11 7.619 2.279 0.043 0.503 0.700 0.300 CB 1.443 11 residues pruned to eliminate duplicates Z: 33 24.171 2.161 0.352 0.559 0.906 0.469 CB 1.525 33 residues pruned to eliminate duplicates Z: 13 14.148 2.192 0.425 0.557 0.917 0.250 CB 1.349 13 residues pruned to eliminate duplicates Z: 23 13.640 2.094 0.315 0.411 0.818 0.409 CB 1.418 23 residues pruned to eliminate duplicates Z: 7 7.254 2.247 0.558 0.530 0.500 0.333 N 1.643 7 residues pruned to eliminate duplicates Z: 9 13.114 2.298 0.474 0.686 0.750 0.500 CB 1.538 9 residues pruned to eliminate duplicates Z: 21 15.449 2.224 0.230 0.517 0.900 0.300 CB 1.379 21 residues pruned to eliminate duplicates Z: 12 10.606 2.049 0.396 0.572 0.727 0.364 CB 1.434 12 residues pruned to eliminate duplicates Z: 23 15.587 2.171 0.173 0.511 0.864 0.409 CB 1.495 23 residues pruned to eliminate duplicates Z: 23 16.216 2.101 0.420 0.560 0.818 0.455 CB 1.336 23 residues pruned to eliminate duplicates Z: 23 20.773 2.198 0.359 0.518 1.000 0.545 CB 1.456 23 residues pruned to eliminate duplicates Z: 13 16.068 2.063 0.351 0.797 0.917 0.500 CB 1.399 19 residues pruned to eliminate duplicates Z: 23 16.707 2.179 0.228 0.570 0.909 0.409 CB 1.368 23 residues pruned to eliminate duplicates Z: 25 20.707 2.198 0.388 0.516 0.917 0.500 CB 1.487 25 residues pruned to eliminate duplicates Z: 6 2.829 1.624 0.334 0.224 0.800 0.600 N 1.008 5 residues pruned to eliminate duplicates Z: 8 11.546 2.339 0.019 0.791 1.000 0.714 CB 1.419 7 residues pruned to eliminate duplicates Z: 7 13.397 2.327 0.382 0.822 1.000 0.500 CB 1.287 7 residues pruned to eliminate duplicates Z: 8 14.428 2.311 0.291 0.783 1.000 0.429 CB 1.424 8 residues pruned to eliminate duplicates Z: 7 13.434 2.318 0.447 0.750 0.833 0.167 CB 1.570 8 residues pruned to eliminate duplicates Z: 8 12.287 2.132 0.408 0.811 1.000 0.429 CB 1.180 8 residues pruned to eliminate duplicates Z: 8 3.231 2.006 0.132 0.334 0.571 0.429 CB 1.128 8 residues pruned to eliminate duplicates 179 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 14 D: 15 E: 6 F: 14 G: 27 H: 16 I: 66 J: 7 CC for partial structure against native data = 12.46 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.728, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.858, Connect. = 0.763 for dens.mod. cycle 2 = 0.301, Contrast = 0.886, Connect. = 0.782 for dens.mod. cycle 3 = 0.301, Contrast = 0.864, Connect. = 0.784 for dens.mod. cycle 4 = 0.301, Contrast = 0.849, Connect. = 0.787 for dens.mod. cycle 5 = 0.301, Contrast = 0.836, Connect. = 0.789 for dens.mod. cycle 6 = 0.301, Contrast = 0.825, Connect. = 0.791 for dens.mod. cycle 7 = 0.301, Contrast = 0.816, Connect. = 0.793 for dens.mod. cycle 8 = 0.301, Contrast = 0.807, Connect. = 0.795 for dens.mod. cycle 9 = 0.301, Contrast = 0.800, Connect. = 0.795 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.17 - 4.08 - 3.55 - 3.22 - 2.98 - 2.80 - 2.66 - 2.54 - 2.44 - 2.34 0.631 0.679 0.636 0.573 0.440 0.345 0.314 0.312 0.320 0.302 0.760 0.802 0.766 0.677 0.519 0.383 0.343 0.341 0.351 0.337 N 3479 3462 3506 3455 3550 3487 3406 3516 3447 3364 Estimated mean FOM = 0.456 Pseudo-free CC = 51.81 % Best trace (cycle 2 with CC 18.33%) was saved as ./2o5r-2.3-parrot-hancs/2o5r-2.3-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 44.0 - FFTs and peak-searches 91.7 - Sphere of influence 2.2 - Rest of density modification 0.0 - Alpha-helix search 4102.3 - Tripeptide search 10285.2 - Chain tracing 0.0 - NCS analysis 111.5 - B-value refinement for trace 1.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:49:41 Total time: 14638.88 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 245.92 Used memory is bytes: 82310528