null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:25:49 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.ins Phases from ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.phi Native data from ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.hkl Listing output to ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.lst Phases output to ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.phs Poly-Ala trace output to ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 42288 Reflections read from file ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.phi 42288 Reflections read from file ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.hkl 42288 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by -0.000023h^2 +0.000107k^2 -0.000029l^2 +0.000000kl -0.000190hl +0.000000hk 132 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 64 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.667 = 0.266, Contrast = 0.107, Connect. = 0.574 for dens.mod. cycle 1 = 0.276, Contrast = 0.231, Connect. = 0.572 for dens.mod. cycle 2 = 0.286, Contrast = 0.383, Connect. = 0.661 for dens.mod. cycle 3 = 0.296, Contrast = 0.488, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.655, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.667, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3341 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 760 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 18.181 1.649 1.174 0.906 1.000 1.000 CB 1.275 B: 7 13.050 1.790 1.174 0.815 0.833 0.667 N 1.249 9 residues pruned to eliminate duplicates C: 8 6.791 1.536 0.197 0.722 0.857 0.714 CB 1.333 D: 6 6.151 1.647 0.105 0.810 1.000 0.800 CA 1.153 7 residues pruned to eliminate duplicates E: 7 5.508 1.401 0.663 0.569 0.833 0.667 CB 1.084 F: 11 8.258 1.514 0.803 0.445 0.900 0.600 N 1.125 G: 6 2.676 1.496 0.886 0.299 0.600 0.400 CA 0.884 7 1.263 1.364 0.128 0.251 0.500 0.333 CB 0.892 ? H: 9 5.150 1.471 0.564 0.507 0.875 0.625 N 0.898 I: 7 2.177 1.362 0.253 0.393 0.667 0.500 CB 0.875 J: 8 5.226 1.700 0.527 0.581 0.857 0.857 CB 0.821 K: 12 6.593 1.719 0.631 0.424 0.909 0.727 CB 0.844 L: 9 7.602 1.595 0.722 0.732 1.000 0.875 CB 0.795 M: 9 3.122 1.420 0.559 0.405 0.750 0.375 CB 0.734 8 residues pruned to eliminate duplicates 7 1.525 1.300 0.100 0.246 0.667 0.333 N 0.876 ? N: 7 4.879 1.358 0.566 0.561 0.833 0.333 N 1.060 O: 8 4.814 1.702 0.280 0.397 0.857 0.429 CB 1.087 8 residues pruned to eliminate duplicates P: 9 4.930 1.774 0.361 0.426 1.000 0.750 CB 0.779 9 residues pruned to eliminate duplicates 11 1.899 1.563 0.338 0.152 0.600 0.100 CB 0.735 ? Q: 7 4.516 1.357 0.195 0.753 1.000 0.667 CB 0.907 R: 8 5.413 1.487 0.380 0.632 1.000 0.857 N 0.881 6 1.521 1.471 1.085 0.194 0.600 0.400 CB 0.532 ? S: 8 2.247 1.626 -0.292 0.772 1.000 0.714 CB 0.580 T: 12 7.823 1.681 0.612 0.522 0.909 0.545 CB 0.936 13 residues pruned to eliminate duplicates U: 7 3.645 1.360 0.827 0.840 0.500 0.500 CB 0.894 V: 6 5.239 1.364 0.786 0.481 0.800 0.800 N 1.226 W: 8 4.547 1.359 0.832 0.359 0.857 0.429 CB 0.938 X: 7 3.004 1.549 0.101 0.400 0.833 0.500 CB 0.958 7 residues pruned to eliminate duplicates Y: 6 8.707 1.550 0.695 0.872 1.000 0.600 N 1.080 Z: 6 2.018 1.571 0.048 0.299 0.600 0.600 CB 1.144 Z: 7 4.043 1.779 0.276 0.349 0.667 0.500 O 1.285 Z: 6 2.314 1.401 0.032 0.448 0.800 0.600 CB 0.944 Z: 8 5.033 1.629 0.186 0.464 0.857 0.714 CB 1.192 6 1.592 1.267 -0.077 0.436 0.800 0.600 N 0.813 ? Z: 7 2.062 1.173 0.716 0.304 0.667 0.333 C 0.781 Z: 11 4.543 1.480 0.144 0.410 0.900 0.300 CB 1.036 11 residues pruned to eliminate duplicates Z: 13 6.530 1.602 0.497 0.545 0.917 0.750 CB 0.821 9 residues pruned to eliminate duplicates Z: 13 7.846 1.575 0.436 0.435 0.833 0.500 CB 1.284 8 residues pruned to eliminate duplicates Z: 6 2.854 1.383 0.347 0.319 0.800 0.400 CB 1.045 Z: 7 3.027 1.187 0.277 0.466 1.000 0.833 CB 0.845 Z: 7 4.067 1.461 0.213 0.539 0.833 0.833 C 1.082 Z: 9 3.882 1.404 0.325 0.293 0.875 0.500 N 1.063 7 1.464 1.249 0.640 0.244 0.833 0.833 N 0.471 ? Z: 6 2.733 1.608 0.077 0.294 0.800 0.600 CB 1.110 6 1.613 0.980 0.494 0.369 0.800 0.600 N 0.709 ? Z: 11 2.582 1.254 0.203 0.334 0.700 0.200 CB 0.927 Z: 8 12.034 1.539 0.926 0.846 1.000 0.714 CB 1.140 8 residues pruned to eliminate duplicates 6 1.686 1.263 0.200 0.363 0.600 0.400 CB 0.961 ? Z: 12 8.595 1.431 0.858 0.391 0.909 0.455 CB 1.203 Z: 6 2.843 1.444 0.453 0.425 0.600 0.600 O 1.092 Z: 6 2.839 1.371 0.442 0.261 0.800 0.600 CA 1.056 Z: 19 9.069 1.645 0.598 0.521 0.833 0.722 CB 0.956 20 residues pruned to eliminate duplicates 6 1.638 1.347 0.157 0.495 0.800 0.600 O 0.590 ? Z: 6 4.677 1.464 0.535 0.605 1.000 0.600 N 0.842 Z: 8 2.861 1.407 0.075 0.354 0.857 0.571 CB 0.977 7 residues pruned to eliminate duplicates Z: 6 4.564 1.261 1.178 0.686 1.000 0.800 CB 0.627 Z: 8 3.813 1.304 0.479 0.852 1.000 0.857 CB 0.552 7 1.305 1.236 0.606 0.142 0.833 0.500 CB 0.501 ? Z: 7 6.025 1.426 1.357 0.655 0.667 0.500 CB 0.951 Z: 7 4.517 1.369 0.616 0.817 1.000 0.667 CB 0.633 Z: 8 3.805 1.272 0.288 0.439 1.000 0.571 CB 0.934 Z: 6 2.122 1.333 -0.085 0.440 0.800 0.600 N 1.035 Z: 7 4.423 1.494 0.602 0.249 0.833 0.333 N 1.208 Z: 10 6.249 1.319 0.466 0.781 0.889 0.778 CB 0.945 Z: 7 3.200 1.526 1.115 0.168 0.500 0.333 N 1.211 Z: 6 3.158 1.516 0.948 0.295 0.800 0.600 N 0.752 Z: 7 2.526 1.302 0.534 0.302 0.667 0.500 CB 0.966 6 1.674 1.447 -0.026 0.465 0.600 0.400 CB 0.918 ? Z: 9 4.196 1.236 0.394 0.368 1.000 0.500 CB 0.992 Z: 7 3.155 1.321 0.055 0.443 0.833 0.333 N 1.175 7 residues pruned to eliminate duplicates Z: 6 4.348 1.351 0.824 0.555 0.800 0.600 N 0.935 Z: 10 8.512 1.459 0.983 0.836 0.778 0.333 N 0.943 6 residues pruned to eliminate duplicates Z: 7 2.041 1.397 0.260 0.306 0.667 0.500 CB 0.881 Z: 8 2.473 1.342 0.327 0.207 0.857 0.429 CB 0.866 6 1.992 1.377 0.004 0.406 0.800 0.400 CB 0.889 ? Z: 6 3.445 1.445 0.669 0.296 0.800 0.600 CB 1.003 6 1.991 1.285 0.335 0.468 0.600 0.400 CB 0.894 ? Z: 7 3.164 1.447 0.322 0.249 0.833 0.667 CB 1.082 Z: 7 4.310 1.384 0.500 0.450 0.833 0.500 CB 1.071 6 1.494 1.382 0.597 0.394 0.600 0.400 CB 0.564 ? Z: 7 4.622 1.438 0.257 0.629 1.000 0.667 CB 0.925 Z: 6 3.066 1.369 0.229 0.752 1.000 0.800 CB 0.651 Z: 8 4.929 1.568 0.112 0.488 0.857 0.286 CB 1.262 6 1.226 1.185 0.254 0.317 0.800 0.400 CB 0.564 ? Z: 6 2.421 1.291 0.461 0.393 0.800 0.400 CB 0.803 Z: 6 2.361 0.947 1.019 0.651 0.800 0.600 CB 0.600 Z: 10 2.739 1.452 0.092 0.272 0.778 0.444 CB 0.959 Z: 11 2.912 1.382 0.333 0.275 0.700 0.400 N 0.921 Z: 10 2.959 1.388 0.249 0.248 0.889 0.333 CB 0.856 Z: 8 2.233 1.328 0.498 0.212 0.571 0.571 N 1.043 Z: 8 4.681 1.285 0.388 0.838 0.857 0.857 CB 0.865 Z: 6 3.544 1.465 0.559 0.809 0.800 0.600 CB 0.663 Z: 11 9.505 1.403 0.389 0.823 1.000 0.600 CB 1.166 10 residues pruned to eliminate duplicates Z: 9 4.037 1.486 0.530 0.363 0.750 0.500 CB 0.970 Z: 6 5.654 1.488 0.763 0.814 1.000 0.800 CB 0.734 6 1.683 1.202 0.121 0.575 0.800 0.600 CB 0.649 ? 7 1.697 1.313 0.370 0.179 0.667 0.167 O 0.851 ? Z: 7 5.180 1.488 0.360 0.631 0.833 0.333 N 1.108 Z: 15 5.916 1.507 0.284 0.399 0.929 0.643 CB 0.979 13 residues pruned to eliminate duplicates Z: 6 2.667 0.997 0.511 0.593 1.000 0.400 CB 0.724 Z: 7 2.674 1.138 0.382 0.421 1.000 0.500 N 0.754 Z: 8 2.786 1.342 0.143 0.307 0.714 0.286 N 1.192 251 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 11 D: 7 E: 6 F: 6 G: 11 H: 12 I: 6 J: 19 K: 8 L: 8 M: 7 N: 8 O: 6 P: 7 Q: 10 R: 9 S: 6 T: 6 U: 8 V: 6 W: 7 X: 6 Y: 11 Z: 6 Z: 7 Z: 20 Z: 6 Z: 7 CC for partial structure against native data = 10.33 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.485, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.598, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.666, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.694, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.693, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.692, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3344 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 707 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.089 1.836 0.205 0.543 1.000 0.600 CB 1.179 B: 7 10.441 1.633 1.118 0.752 0.833 0.667 N 1.182 C: 7 11.101 1.683 0.959 0.677 1.000 0.833 N 1.167 7 residues pruned to eliminate duplicates D: 11 18.419 1.717 0.721 0.824 1.000 0.500 N 1.489 E: 7 5.322 1.905 0.245 0.451 0.833 0.500 N 1.156 F: 11 11.648 1.766 0.611 0.879 1.000 0.900 CB 0.938 G: 7 5.617 1.848 0.470 0.696 0.833 0.667 CB 0.848 H: 6 4.976 1.750 0.262 0.367 1.000 0.600 CB 1.163 I: 7 3.345 1.770 -0.077 0.527 0.833 0.500 CB 0.976 J: 9 3.583 1.609 0.380 0.196 0.750 0.500 CB 1.092 K: 8 5.645 1.837 0.414 0.305 0.714 0.429 CB 1.429 L: 9 4.826 1.792 0.118 0.282 0.875 0.500 CB 1.245 M: 6 4.554 1.250 0.972 0.731 0.800 0.800 CB 0.839 N: 13 14.596 1.947 0.496 0.553 0.917 0.583 CB 1.499 7 residues pruned to eliminate duplicates O: 6 6.431 1.928 0.389 0.366 0.800 0.400 N 1.550 9 residues pruned to eliminate duplicates P: 9 3.834 1.688 0.117 0.463 0.750 0.500 CB 0.995 Q: 9 3.145 1.625 0.760 0.184 0.625 0.375 CB 0.910 R: 7 6.912 1.834 1.042 0.246 0.667 0.500 CA 1.515 S: 10 4.622 1.759 0.216 0.406 0.778 0.444 CB 1.022 7 residues pruned to eliminate duplicates T: 6 10.273 1.888 0.375 0.681 1.000 0.600 CB 1.499 6 residues pruned to eliminate duplicates U: 10 10.119 1.654 0.680 0.791 0.778 0.667 CB 1.209 V: 6 5.262 1.839 0.153 0.624 0.800 0.800 CB 1.234 W: 9 6.313 1.745 0.755 0.202 0.750 0.250 CA 1.384 7 residues pruned to eliminate duplicates X: 7 4.694 1.388 0.322 0.721 0.833 0.333 CB 1.026 Y: 7 3.898 1.604 0.272 0.755 0.667 0.500 CB 0.932 Z: 6 6.126 1.649 0.577 0.802 0.800 0.600 CB 1.011 7 residues pruned to eliminate duplicates Z: 6 8.588 2.107 0.179 0.641 1.000 0.800 CB 1.355 6 residues pruned to eliminate duplicates Z: 6 2.850 1.584 -0.003 0.442 0.800 0.800 CB 1.071 Z: 10 5.657 1.822 0.297 0.326 0.667 0.333 N 1.449 10 residues pruned to eliminate duplicates Z: 6 8.661 1.666 0.191 0.788 1.000 0.800 N 1.516 6 residues pruned to eliminate duplicates Z: 9 9.487 1.858 0.546 0.792 0.875 0.750 CB 1.033 8 residues pruned to eliminate duplicates Z: 9 5.296 1.404 0.612 0.416 0.750 0.625 CB 1.204 Z: 8 2.180 1.491 0.316 0.295 0.571 0.429 CB 0.925 Z: 10 11.508 1.857 0.653 0.840 0.889 0.444 CB 1.050 10 residues pruned to eliminate duplicates Z: 12 12.724 1.623 0.713 0.871 1.000 0.727 CB 1.007 11 residues pruned to eliminate duplicates Z: 6 5.821 1.677 0.386 0.702 0.800 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 9 4.835 1.881 0.182 0.386 0.750 0.375 CB 1.158 4 residues pruned to eliminate duplicates Z: 23 10.343 1.731 0.499 0.260 0.818 0.364 CB 1.366 20 residues pruned to eliminate duplicates Z: 10 8.907 1.784 0.261 0.777 0.889 0.778 CB 1.163 10 residues pruned to eliminate duplicates Z: 8 4.631 1.701 0.602 0.389 0.571 0.429 CA 1.265 10 1.694 1.534 0.323 0.172 0.556 0.333 CB 0.745 ? Z: 8 13.898 1.810 0.514 0.821 1.000 0.857 CB 1.451 9 residues pruned to eliminate duplicates Z: 7 12.970 1.611 0.977 0.799 1.000 0.667 CB 1.280 Z: 6 8.140 1.682 0.581 0.791 1.000 0.800 CB 1.060 6 residues pruned to eliminate duplicates Z: 11 3.179 1.601 0.116 0.262 0.700 0.400 CB 1.055 Z: 9 4.930 1.825 0.249 0.432 0.875 0.500 CB 0.937 Z: 6 5.257 1.600 0.120 0.691 1.000 0.600 CB 1.102 Z: 7 5.949 1.906 -0.068 0.648 1.000 0.500 CB 1.191 7 residues pruned to eliminate duplicates Z: 6 2.685 1.675 0.259 0.299 0.800 0.600 CB 0.890 Z: 6 6.966 1.936 0.033 0.652 1.000 0.600 CB 1.353 10 residues pruned to eliminate duplicates Z: 9 5.334 1.866 0.157 0.270 0.875 0.625 CB 1.296 6 residues pruned to eliminate duplicates Z: 14 14.600 1.570 0.832 0.759 0.846 0.769 O 1.321 14 residues pruned to eliminate duplicates Z: 8 8.073 1.757 0.561 0.845 1.000 0.857 CB 0.828 8 residues pruned to eliminate duplicates Z: 10 6.947 1.680 0.310 0.858 1.000 1.000 CB 0.775 11 residues pruned to eliminate duplicates Z: 13 6.707 1.736 0.298 0.533 0.833 0.500 CB 0.998 Z: 8 5.573 1.734 0.217 0.487 1.000 0.571 N 1.011 Z: 7 6.390 1.782 0.583 0.695 0.833 0.667 CB 0.929 Z: 9 6.155 1.546 0.747 0.301 0.750 0.375 C 1.342 6 residues pruned to eliminate duplicates Z: 7 2.632 1.788 0.169 0.456 0.500 0.500 CB 1.076 5 residues pruned to eliminate duplicates 7 1.561 1.255 0.048 0.303 0.833 0.667 CB 0.724 ? Z: 6 4.888 1.875 0.333 0.294 0.800 0.600 CB 1.377 Z: 8 4.852 1.926 0.083 0.532 0.714 0.429 N 1.193 Z: 9 2.311 1.327 0.188 0.279 0.750 0.375 CB 0.887 Z: 6 6.734 1.586 1.119 0.358 0.800 0.600 N 1.305 Z: 6 8.491 1.645 1.398 0.849 1.000 0.800 CB 0.714 Z: 8 5.084 1.571 1.092 0.313 0.714 0.429 CB 1.008 Z: 18 6.931 1.859 0.394 0.267 0.588 0.176 CB 1.437 8 residues pruned to eliminate duplicates 6 1.544 1.138 0.693 0.282 0.800 0.400 N 0.573 ? Z: 6 2.500 1.673 -0.018 0.472 0.800 0.400 CB 0.876 7 1.748 1.600 0.254 0.183 0.667 0.333 N 0.781 ? Z: 7 3.055 1.718 0.092 0.282 0.667 0.333 CB 1.276 7 residues pruned to eliminate duplicates Z: 7 3.803 1.254 0.157 0.487 1.000 0.500 N 1.085 Z: 7 6.608 1.505 0.904 0.515 1.000 0.667 N 0.928 Z: 8 5.963 1.624 0.652 0.515 1.000 0.714 CB 0.828 Z: 6 4.473 1.966 0.077 0.491 1.000 0.800 CB 0.953 6 residues pruned to eliminate duplicates Z: 8 2.635 1.456 0.432 0.306 0.714 0.429 CB 0.829 8 residues pruned to eliminate duplicates Z: 6 3.222 1.387 0.307 0.727 0.800 0.800 O 0.809 Z: 12 4.719 1.780 0.683 0.180 0.545 0.273 CB 1.280 Z: 6 4.039 1.525 0.504 0.296 0.800 0.400 N 1.237 5 residues pruned to eliminate duplicates Z: 6 2.600 1.381 0.215 0.362 0.800 0.600 N 1.005 Z: 6 3.808 1.345 0.918 0.457 0.800 0.600 N 0.862 Z: 6 2.781 1.666 -0.018 0.313 1.000 0.600 CB 0.935 Z: 6 2.294 1.437 0.157 0.377 0.800 0.600 CA 0.880 Z: 6 3.093 1.593 -0.017 0.581 0.800 0.800 O 1.022 Z: 9 2.644 1.836 0.438 0.155 0.500 0.375 CB 1.080 5 residues pruned to eliminate duplicates Z: 7 9.049 1.783 0.560 0.659 1.000 0.500 CB 1.145 Z: 7 4.146 1.583 0.718 0.362 0.667 0.500 CB 1.083 Z: 6 2.665 1.497 0.317 0.460 0.600 0.600 CB 1.050 Z: 6 2.286 1.459 0.009 0.473 0.600 0.400 CA 1.190 6 1.314 1.297 0.316 0.687 0.400 0.200 CB 0.725 ? Z: 6 3.437 1.311 0.122 0.484 1.000 0.400 N 1.062 Z: 11 6.219 1.712 0.240 0.513 0.800 0.400 CB 1.143 8 residues pruned to eliminate duplicates Z: 6 3.067 1.371 0.417 0.760 0.800 0.600 CB 0.700 Z: 6 4.402 1.558 0.477 0.801 1.000 0.800 CB 0.657 Z: 6 3.223 1.665 0.335 0.427 1.000 0.600 CB 0.699 Z: 7 2.617 1.389 0.470 0.248 0.667 0.500 CB 1.050 Z: 7 2.951 1.746 0.401 0.444 0.667 0.167 CB 0.782 Z: 7 3.648 1.350 0.305 0.617 0.833 0.500 CA 0.909 7 residues pruned to eliminate duplicates Z: 8 2.506 1.486 0.300 0.249 0.714 0.429 N 0.917 Z: 8 3.082 1.668 0.592 0.273 0.857 0.429 CB 0.662 Z: 7 4.609 1.661 0.148 0.617 1.000 0.833 CB 0.884 Z: 7 4.874 1.482 0.745 0.378 0.833 0.500 CB 1.052 6 1.868 1.114 0.561 0.631 0.600 0.600 N 0.708 ? Z: 8 4.805 1.611 1.013 0.868 0.857 0.714 CB 0.478 6 residues pruned to eliminate duplicates Z: 6 2.329 1.432 0.009 0.320 0.800 0.600 N 1.099 Z: 6 7.769 1.466 0.598 0.864 1.000 0.600 CB 1.087 6 0.246 1.289 0.504 0.299 0.400 0.400 CB 0.178 ? Z: 10 7.455 1.857 0.186 0.498 0.889 0.667 CB 1.272 9 residues pruned to eliminate duplicates Z: 7 5.779 1.928 -0.030 0.634 1.000 0.500 CB 1.113 7 residues pruned to eliminate duplicates Z: 9 4.114 1.572 0.480 0.320 0.625 0.250 N 1.221 Z: 6 2.470 1.484 0.454 0.300 0.800 0.600 CB 0.800 Z: 12 5.507 1.695 0.253 0.461 0.636 0.455 CB 1.279 12 residues pruned to eliminate duplicates Z: 8 3.114 1.438 0.432 0.433 0.714 0.286 CB 0.858 Z: 9 5.764 1.849 0.117 0.474 0.875 0.750 CB 1.158 7 residues pruned to eliminate duplicates Z: 8 2.109 1.463 0.235 0.210 0.571 0.286 O 1.087 Z: 10 2.711 1.253 0.384 0.220 0.889 0.444 CB 0.814 Z: 7 4.604 1.693 0.105 0.417 1.000 0.833 N 1.096 7 residues pruned to eliminate duplicates Z: 8 4.190 1.445 0.784 0.259 0.857 0.429 CB 0.945 7 1.832 1.068 0.080 0.405 0.833 0.333 O 0.860 ? Z: 11 4.096 1.437 0.165 0.406 0.900 0.600 CB 0.948 6 1.540 1.526 0.376 0.100 0.600 0.400 CB 0.911 ? Z: 6 4.698 1.274 0.447 0.669 1.000 0.600 O 0.975 Z: 8 4.418 1.495 0.236 0.453 0.857 0.429 CB 1.106 Z: 6 2.948 1.704 0.316 0.349 0.600 0.200 CB 1.154 Z: 6 4.568 1.543 0.810 0.295 1.000 0.600 CB 0.920 6 1.973 1.391 -0.041 0.474 0.800 0.800 O 0.850 ? Z: 13 6.739 1.687 0.427 0.372 0.750 0.333 N 1.234 7 residues pruned to eliminate duplicates Z: 8 4.958 1.332 0.352 0.540 0.857 0.714 O 1.167 8 1.643 1.430 0.497 0.078 0.571 0.429 CB 0.878 ? Z: 9 4.337 1.267 0.314 0.455 1.000 0.500 CB 0.964 Z: 11 4.256 1.895 0.546 0.185 0.800 0.400 CB 0.838 8 residues pruned to eliminate duplicates Z: 14 7.220 1.698 0.953 0.271 0.615 0.385 CB 1.273 17 residues pruned to eliminate duplicates Z: 10 3.145 1.257 0.543 0.288 1.000 0.556 CB 0.686 Z: 6 5.487 1.519 0.739 0.501 1.000 0.800 O 0.928 Using tripeptides from previous cycle as seeds Z: 7 15.021 1.717 0.992 0.886 1.000 0.833 N 1.293 7 residues pruned to eliminate duplicates Z: 6 9.813 1.814 0.610 0.871 0.800 0.800 CA 1.370 6 residues pruned to eliminate duplicates Z: 9 7.685 1.602 0.813 0.572 0.750 0.625 CA 1.164 9 residues pruned to eliminate duplicates Z: 9 2.600 1.489 0.715 0.196 0.500 0.250 N 1.035 9 residues pruned to eliminate duplicates Z: 9 8.734 1.568 1.022 0.664 0.750 0.625 CA 1.115 9 residues pruned to eliminate duplicates Z: 8 3.524 1.483 0.287 0.442 0.714 0.429 C 1.038 Z: 7 7.087 1.766 0.569 0.606 0.667 0.500 N 1.416 7 residues pruned to eliminate duplicates Z: 8 10.907 1.541 0.882 0.768 1.000 0.571 CB 1.120 6 residues pruned to eliminate duplicates Z: 6 5.733 1.724 0.835 0.451 1.000 0.400 CA 0.852 Z: 7 7.978 1.802 0.633 0.421 0.833 0.500 N 1.442 Z: 10 6.020 1.426 0.673 0.524 0.778 0.444 CA 1.056 6 residues pruned to eliminate duplicates Z: 6 5.440 1.683 1.037 0.519 0.800 0.000 N 0.871 Z: 6 3.383 1.603 0.720 0.231 0.600 0.400 O 1.251 Z: 7 8.699 1.830 0.402 0.432 1.000 0.500 O 1.485 6 residues pruned to eliminate duplicates Z: 7 3.547 1.189 0.777 0.447 1.000 1.000 O 0.724 7 residues pruned to eliminate duplicates Z: 6 11.775 1.779 0.725 0.716 1.000 0.600 N 1.411 7 residues pruned to eliminate duplicates Z: 6 5.096 1.592 0.495 0.311 0.800 0.400 CA 1.477 8 residues pruned to eliminate duplicates Z: 6 2.384 1.698 0.115 0.269 0.800 0.600 O 0.915 Z: 6 2.685 1.424 0.259 0.355 0.800 0.400 N 0.980 Z: 8 7.737 1.396 1.142 0.486 1.000 0.571 N 0.992 Z: 6 8.468 1.758 0.821 0.308 1.000 0.600 O 1.464 8 residues pruned to eliminate duplicates 6 1.846 1.395 0.628 0.421 1.000 0.600 N 0.395 ? Z: 6 3.548 1.392 0.697 0.531 1.000 0.600 CB 0.652 Z: 7 3.861 1.611 -0.123 0.656 0.833 0.667 CB 1.158 7 residues pruned to eliminate duplicates Z: 10 7.087 1.748 0.702 0.746 0.778 0.444 CB 0.819 10 residues pruned to eliminate duplicates Z: 9 6.113 1.650 0.613 0.577 0.875 0.375 CB 0.862 9 residues pruned to eliminate duplicates Z: 11 8.437 1.671 0.467 0.711 0.900 0.600 CB 0.998 11 residues pruned to eliminate duplicates Z: 6 4.829 1.635 0.447 0.678 0.800 0.800 CB 0.968 6 residues pruned to eliminate duplicates Z: 8 4.868 1.507 0.721 0.403 0.714 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 11 8.058 1.786 0.424 0.481 0.800 0.700 CB 1.276 11 residues pruned to eliminate duplicates Z: 7 11.029 1.998 0.532 0.622 0.833 0.667 CB 1.574 7 residues pruned to eliminate duplicates Z: 12 7.051 1.788 0.273 0.365 0.909 0.364 CB 1.188 12 residues pruned to eliminate duplicates Z: 12 9.485 1.797 0.644 0.538 0.727 0.455 CB 1.282 12 residues pruned to eliminate duplicates Z: 6 2.686 1.234 0.512 0.304 0.800 0.200 O 1.000 Z: 8 6.242 1.573 0.748 0.296 0.857 0.714 N 1.257 5 residues pruned to eliminate duplicates Z: 6 3.746 1.664 1.105 0.298 0.600 0.400 CA 0.999 6 residues pruned to eliminate duplicates Z: 7 3.579 1.678 0.775 0.248 0.500 0.333 CB 1.311 7 residues pruned to eliminate duplicates Z: 10 5.602 1.711 0.405 0.266 0.778 0.333 CB 1.304 10 residues pruned to eliminate duplicates 7 1.563 1.837 -0.119 0.227 0.500 0.333 CB 1.085 ? Z: 12 11.493 1.717 0.433 0.610 0.909 0.364 CB 1.397 12 residues pruned to eliminate duplicates Z: 10 11.374 1.831 0.513 0.821 0.778 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 12 10.244 1.747 0.399 0.692 0.818 0.455 N 1.295 12 residues pruned to eliminate duplicates Z: 9 13.466 1.964 0.482 0.848 1.000 0.625 CB 1.213 9 residues pruned to eliminate duplicates Z: 9 11.034 1.986 0.478 0.756 0.875 0.625 CB 1.209 9 residues pruned to eliminate duplicates Z: 10 14.239 1.857 0.566 0.847 1.000 0.778 CB 1.212 11 residues pruned to eliminate duplicates Z: 10 11.199 1.794 0.636 0.753 0.889 0.667 CB 1.142 9 residues pruned to eliminate duplicates Z: 11 13.759 1.802 0.656 0.873 1.000 0.900 CB 1.062 11 residues pruned to eliminate duplicates Z: 6 6.204 1.464 0.816 0.455 1.000 0.600 O 1.093 Z: 6 3.324 1.098 1.017 0.590 0.800 0.600 CA 0.770 Z: 6 11.574 1.655 0.724 0.845 1.000 0.200 N 1.350 6 residues pruned to eliminate duplicates Z: 10 3.820 1.339 0.807 0.189 0.667 0.222 CB 1.145 10 residues pruned to eliminate duplicates Z: 8 4.476 1.743 0.181 0.318 0.714 0.429 N 1.407 8 residues pruned to eliminate duplicates Z: 12 12.635 1.736 0.502 0.684 0.909 0.455 CB 1.357 12 residues pruned to eliminate duplicates Z: 12 14.370 1.622 0.623 0.842 0.909 0.455 N 1.349 12 residues pruned to eliminate duplicates Z: 11 8.014 1.644 0.799 0.577 0.800 0.400 N 0.995 11 residues pruned to eliminate duplicates Z: 11 13.160 1.759 0.803 0.721 0.900 0.700 CB 1.194 11 residues pruned to eliminate duplicates Z: 11 3.571 1.542 0.210 0.330 0.800 0.500 CB 0.912 11 residues pruned to eliminate duplicates Z: 6 3.292 1.348 0.182 0.658 0.800 0.400 CB 0.997 Z: 6 6.769 1.611 0.815 0.736 1.000 0.800 CB 0.838 Z: 8 7.022 1.730 0.400 0.440 1.000 0.286 CB 1.166 8 residues pruned to eliminate duplicates Z: 9 6.532 1.851 0.288 0.492 0.750 0.250 N 1.303 10 residues pruned to eliminate duplicates Z: 7 4.210 1.574 0.615 0.347 0.833 0.167 N 0.958 7 residues pruned to eliminate duplicates Z: 15 11.875 1.815 0.632 0.406 0.857 0.571 CB 1.380 15 residues pruned to eliminate duplicates Z: 15 12.125 1.849 0.455 0.429 0.929 0.429 CB 1.397 21 residues pruned to eliminate duplicates Z: 7 6.537 1.557 0.691 0.391 1.000 0.500 CB 1.138 7 residues pruned to eliminate duplicates Z: 9 7.185 1.907 0.593 0.228 0.750 0.250 N 1.533 7 residues pruned to eliminate duplicates Z: 6 3.318 1.736 0.262 0.318 0.600 0.400 CA 1.381 6 residues pruned to eliminate duplicates Z: 7 5.826 1.705 0.303 0.335 1.000 0.500 N 1.282 7 residues pruned to eliminate duplicates Z: 7 4.891 1.771 0.300 0.259 0.833 0.500 N 1.372 6 residues pruned to eliminate duplicates 236 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 13 D: 8 E: 7 F: 6 G: 6 H: 9 I: 7 J: 6 K: 6 L: 8 M: 7 N: 10 O: 7 P: 6 Q: 10 R: 6 S: 10 T: 9 U: 12 V: 6 W: 6 X: 17 Y: 6 Z: 7 Z: 19 Z: 7 CC for partial structure against native data = 10.04 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.497, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.665, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.677, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.687, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.685, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3332 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 697 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.923 2.289 0.239 0.484 0.857 0.571 CB 1.409 B: 10 14.673 2.105 0.378 0.841 1.000 0.889 CB 1.257 C: 9 4.397 1.737 0.415 0.297 0.750 0.500 CB 1.058 D: 22 11.195 1.955 0.317 0.377 0.762 0.381 CB 1.420 E: 7 9.849 2.026 0.348 0.640 1.000 1.000 CB 1.292 F: 18 34.366 1.998 0.682 0.939 1.000 1.000 CA 1.724 G: 26 12.413 1.927 0.390 0.377 0.760 0.360 CB 1.391 22 residues pruned to eliminate duplicates H: 19 13.159 2.135 0.326 0.425 0.778 0.500 CB 1.524 19 residues pruned to eliminate duplicates I: 17 28.236 1.969 0.619 0.900 0.938 0.750 N 1.688 17 residues pruned to eliminate duplicates J: 8 11.737 1.843 0.382 0.870 1.000 0.857 CB 1.272 K: 10 4.072 1.812 0.408 0.165 0.778 0.333 N 1.028 L: 9 7.245 1.791 0.348 0.518 0.750 0.375 CB 1.390 M: 11 14.991 2.094 0.186 0.888 1.000 0.900 CB 1.375 10 residues pruned to eliminate duplicates N: 8 6.866 2.052 0.227 0.562 0.857 0.857 CB 1.132 O: 17 30.646 1.954 0.941 0.840 1.000 0.688 CA 1.508 17 residues pruned to eliminate duplicates P: 9 18.530 1.766 0.811 0.831 1.000 0.750 O 1.539 Q: 7 9.300 2.042 0.425 0.587 0.833 0.667 CB 1.441 7 residues pruned to eliminate duplicates R: 9 12.185 1.871 0.592 0.758 0.875 0.625 CB 1.314 9 residues pruned to eliminate duplicates S: 17 12.002 2.043 0.276 0.410 0.812 0.562 CB 1.556 17 residues pruned to eliminate duplicates T: 8 8.947 2.022 0.510 0.698 0.857 0.571 CB 1.079 U: 19 32.056 1.972 0.737 0.914 0.944 0.833 N 1.652 19 residues pruned to eliminate duplicates V: 8 6.055 2.090 0.355 0.414 0.571 0.571 O 1.548 W: 17 40.199 2.113 0.920 0.924 1.000 0.750 CA 1.740 17 residues pruned to eliminate duplicates 6 1.710 1.948 -0.041 0.338 0.600 0.400 CB 0.815 ? X: 8 10.741 1.874 0.350 0.667 1.000 0.571 CB 1.376 9 residues pruned to eliminate duplicates Y: 7 4.020 1.942 0.066 0.316 0.833 0.333 CB 1.165 7 residues pruned to eliminate duplicates Z: 6 4.778 1.816 0.613 0.419 0.600 0.400 CB 1.323 Z: 18 33.614 2.041 0.836 0.814 0.941 0.824 CA 1.759 18 residues pruned to eliminate duplicates Z: 19 29.689 1.991 0.661 0.824 1.000 0.722 N 1.598 19 residues pruned to eliminate duplicates Z: 7 4.581 1.765 0.241 0.516 0.667 0.500 N 1.261 Z: 10 5.914 1.689 0.312 0.261 0.889 0.222 CB 1.315 7 residues pruned to eliminate duplicates Z: 9 16.075 1.886 0.981 0.688 1.000 0.500 CB 1.280 8 residues pruned to eliminate duplicates Z: 7 6.091 1.863 0.373 0.570 0.667 0.500 O 1.363 7 residues pruned to eliminate duplicates Z: 10 5.870 1.909 0.383 0.332 0.778 0.444 CB 1.145 Z: 11 13.494 1.968 0.663 0.865 0.900 0.800 CB 1.061 11 residues pruned to eliminate duplicates Z: 7 8.728 2.314 0.073 0.445 1.000 0.500 CB 1.520 Z: 9 10.972 2.072 0.211 0.610 0.875 0.500 CB 1.592 Z: 6 2.016 1.787 0.381 0.367 0.600 0.400 CB 0.703 Z: 6 5.202 1.519 0.839 0.651 1.000 0.600 CB 0.723 Z: 9 5.365 1.731 0.464 0.349 0.625 0.250 N 1.410 Z: 8 6.079 1.674 0.281 0.488 1.000 0.286 CB 1.084 8 residues pruned to eliminate duplicates Z: 7 7.852 1.781 0.716 0.646 0.667 0.167 CB 1.373 7 residues pruned to eliminate duplicates Z: 7 4.807 1.970 0.161 0.455 1.000 0.500 CB 0.899 7 residues pruned to eliminate duplicates Z: 8 3.250 1.533 0.364 0.344 0.714 0.429 CB 0.975 Z: 6 5.770 2.013 0.448 0.270 0.800 0.600 CA 1.437 Z: 8 11.810 1.791 0.647 0.912 1.000 0.857 CB 1.071 8 residues pruned to eliminate duplicates Z: 6 5.714 1.725 0.525 0.678 0.600 0.600 O 1.375 Z: 22 10.840 1.985 0.277 0.391 0.714 0.381 CB 1.467 22 residues pruned to eliminate duplicates Z: 16 13.333 2.129 0.344 0.378 0.867 0.400 CB 1.581 16 residues pruned to eliminate duplicates Z: 7 7.619 2.019 0.512 0.225 1.000 0.667 CB 1.406 7 residues pruned to eliminate duplicates Z: 6 2.692 1.583 0.397 0.491 0.800 0.600 CB 0.686 Z: 9 5.512 2.147 0.311 0.217 0.625 0.250 N 1.545 9 residues pruned to eliminate duplicates Z: 9 10.939 2.030 0.232 0.605 0.875 0.625 CB 1.599 10 residues pruned to eliminate duplicates Z: 8 5.293 1.747 0.015 0.521 0.857 0.571 CB 1.289 Z: 7 4.123 1.587 1.137 0.445 0.833 0.500 CB 0.630 Z: 7 14.708 1.870 0.800 0.832 1.000 0.500 N 1.340 7 residues pruned to eliminate duplicates Z: 17 29.902 2.005 0.721 0.866 0.938 0.875 CB 1.691 17 residues pruned to eliminate duplicates Z: 7 4.842 1.830 0.107 0.586 1.000 0.333 CB 0.898 6 residues pruned to eliminate duplicates Z: 13 7.055 1.612 0.397 0.416 0.833 0.583 CB 1.184 9 residues pruned to eliminate duplicates Z: 8 5.533 2.047 0.424 0.860 0.857 0.429 CB 0.616 6 residues pruned to eliminate duplicates Z: 15 33.611 2.112 0.802 0.914 1.000 0.857 CA 1.670 15 residues pruned to eliminate duplicates Z: 6 2.346 1.139 0.941 0.823 1.000 0.800 C 0.359 Z: 6 3.480 1.515 0.181 0.421 0.800 0.400 C 1.180 Z: 6 3.047 1.652 0.093 0.290 0.800 0.400 O 1.194 6 residues pruned to eliminate duplicates Z: 7 2.885 1.161 0.081 0.591 1.000 0.333 CB 0.860 Z: 10 25.567 1.938 0.979 0.804 1.000 0.333 N 1.704 11 residues pruned to eliminate duplicates Z: 6 5.651 2.023 0.340 0.797 1.000 0.800 CB 0.719 Z: 6 5.724 1.638 0.207 0.700 1.000 0.600 CB 1.079 Z: 16 37.539 2.041 1.083 0.911 1.000 0.867 CA 1.616 16 residues pruned to eliminate duplicates Z: 7 12.586 1.775 0.951 0.856 1.000 0.667 N 1.095 6 residues pruned to eliminate duplicates Z: 6 8.038 1.749 0.256 0.624 1.000 0.800 CB 1.455 Z: 7 6.480 1.217 0.585 0.819 1.000 1.000 CA 1.040 Z: 7 4.376 1.373 0.598 0.563 0.667 0.333 CA 1.149 Z: 9 3.820 1.829 0.283 0.164 0.625 0.375 N 1.387 Z: 9 3.570 1.777 0.414 0.386 0.625 0.500 CB 0.907 Z: 7 7.981 1.597 0.694 0.783 1.000 0.833 CB 0.938 5 residues pruned to eliminate duplicates 6 1.814 1.468 -0.260 0.308 1.000 0.600 CB 0.925 ? Z: 6 3.811 1.824 0.308 0.723 1.000 1.000 CB 0.584 Z: 9 9.974 1.932 0.496 0.487 0.875 0.375 CB 1.413 9 residues pruned to eliminate duplicates Z: 11 9.517 1.975 0.102 0.527 1.000 0.500 CB 1.347 Z: 13 4.983 1.593 0.708 0.428 0.750 0.417 CB 0.759 12 residues pruned to eliminate duplicates Z: 7 2.665 1.476 0.500 0.278 0.667 0.500 O 0.948 Z: 11 2.073 1.466 0.163 0.228 0.900 0.300 CB 0.587 Z: 7 7.070 1.937 -0.055 0.794 1.000 0.500 CB 1.219 7 residues pruned to eliminate duplicates Z: 7 5.155 1.881 0.356 0.379 0.833 0.333 N 1.126 Z: 12 17.164 1.906 0.396 0.828 1.000 0.636 CB 1.465 11 residues pruned to eliminate duplicates Z: 8 15.039 1.983 0.449 0.908 1.000 1.000 CB 1.405 8 residues pruned to eliminate duplicates Z: 8 4.820 1.569 0.542 0.327 0.714 0.429 CA 1.275 Z: 7 7.577 1.759 0.247 0.575 1.000 0.667 CB 1.312 6 residues pruned to eliminate duplicates Z: 11 7.425 1.993 0.482 0.437 0.900 0.700 CB 0.943 6 residues pruned to eliminate duplicates Z: 9 3.171 1.375 0.392 0.272 0.750 0.250 CB 1.011 Z: 7 4.555 1.865 0.123 0.239 0.833 0.333 CB 1.442 6 residues pruned to eliminate duplicates Z: 8 3.962 1.558 0.271 0.497 0.714 0.571 CB 1.062 Z: 9 7.985 1.502 0.645 0.435 0.875 0.625 N 1.397 Z: 13 11.069 1.999 0.418 0.607 0.833 0.500 CB 1.222 13 residues pruned to eliminate duplicates Z: 7 2.746 1.570 0.368 0.232 0.500 0.333 CB 1.427 Z: 7 6.028 1.860 0.436 0.516 0.833 0.667 CB 1.088 Z: 6 10.015 1.776 0.601 0.624 1.000 0.800 O 1.401 Z: 6 7.342 1.933 0.474 0.812 1.000 1.000 CB 0.878 Z: 7 8.464 1.689 0.326 0.773 1.000 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 8 5.724 1.881 0.400 0.339 0.857 0.429 CB 1.143 Z: 6 3.992 1.779 0.566 0.704 0.800 0.400 CB 0.665 Z: 6 4.453 1.550 0.757 0.566 1.000 0.400 N 0.686 Z: 8 5.768 1.595 0.270 0.458 1.000 0.429 CB 1.123 8 residues pruned to eliminate duplicates Z: 7 4.508 1.712 0.521 0.753 1.000 1.000 CB 0.564 6 residues pruned to eliminate duplicates Z: 11 3.769 1.757 -0.068 0.534 0.800 0.400 CB 0.879 11 residues pruned to eliminate duplicates Z: 7 2.312 1.473 -0.006 0.378 0.833 0.333 CB 0.881 Z: 9 20.611 2.197 0.717 0.871 1.000 0.750 CB 1.409 10 residues pruned to eliminate duplicates Z: 7 10.171 1.620 0.913 0.709 0.833 0.333 N 1.330 6 residues pruned to eliminate duplicates Z: 9 3.409 1.459 0.329 0.406 0.750 0.625 N 0.915 Z: 9 7.320 1.826 0.578 0.351 0.875 0.750 CB 1.206 Z: 6 2.784 1.472 0.122 0.298 0.800 0.400 CB 1.181 Z: 9 2.635 1.765 0.156 0.199 0.500 0.250 O 1.306 Z: 8 4.049 1.441 0.715 0.380 0.857 0.571 CB 0.822 Z: 6 4.502 1.577 0.609 0.393 0.800 0.600 CB 1.110 5 residues pruned to eliminate duplicates Z: 6 11.243 1.963 0.219 0.759 1.000 0.600 CA 1.668 6 residues pruned to eliminate duplicates 6 1.931 1.524 0.576 0.636 0.600 0.400 CB 0.527 ? Z: 6 4.325 1.703 0.125 0.689 0.800 0.600 CB 1.060 5 residues pruned to eliminate duplicates Z: 7 2.238 1.438 0.254 0.372 0.833 0.500 CB 0.698 Z: 6 5.069 1.734 0.550 0.283 1.000 0.600 CB 1.077 Z: 11 5.728 1.664 0.453 0.446 0.900 0.300 CB 0.880 10 residues pruned to eliminate duplicates 7 1.817 1.562 0.202 0.217 0.667 0.333 CB 0.826 ? 6 1.717 1.096 0.190 0.761 0.600 0.600 N 0.778 ? Z: 6 2.533 1.732 -0.133 0.535 0.800 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 6 4.817 1.880 0.508 0.693 0.800 0.800 CB 0.796 6 residues pruned to eliminate duplicates Z: 10 3.781 1.621 0.424 0.199 0.778 0.556 CB 1.005 Z: 7 3.961 1.709 0.307 0.389 0.667 0.333 N 1.221 Z: 6 2.883 1.373 0.351 0.471 0.800 0.400 C 0.894 6 1.581 1.297 0.315 0.711 0.600 0.400 N 0.570 ? Z: 7 3.599 1.319 0.416 0.461 0.833 0.500 N 0.982 Z: 10 2.911 1.323 0.846 0.158 0.556 0.222 O 1.086 Z: 10 2.913 1.445 0.056 0.415 0.667 0.444 O 1.043 Z: 7 2.144 1.332 0.609 0.415 0.667 0.500 CB 0.669 Z: 14 3.077 1.597 0.287 0.115 0.538 0.385 CB 1.254 Z: 6 6.719 1.777 0.058 0.821 1.000 0.600 O 1.210 6 residues pruned to eliminate duplicates Z: 6 4.222 1.665 0.119 0.569 1.000 0.800 CB 0.948 Z: 12 3.336 1.247 0.462 0.267 0.818 0.364 CB 0.880 Z: 10 7.029 1.533 0.536 0.339 0.889 0.444 O 1.333 8 residues pruned to eliminate duplicates 6 1.413 1.063 0.990 0.343 1.000 0.400 N 0.354 ? Z: 8 9.823 1.939 0.455 0.799 1.000 0.571 CB 1.013 7 residues pruned to eliminate duplicates Z: 8 7.680 1.276 1.065 0.568 1.000 0.286 CA 1.032 Z: 6 2.656 1.711 -0.020 0.218 0.800 0.200 CB 1.233 6 residues pruned to eliminate duplicates 7 1.440 1.540 -0.271 0.377 0.667 0.500 N 0.895 ? Z: 7 3.327 1.448 0.497 0.369 0.833 0.333 N 0.865 Z: 8 8.926 1.410 0.703 0.730 1.000 0.286 O 1.143 8 residues pruned to eliminate duplicates Z: 6 2.862 1.613 0.327 0.735 1.000 0.800 CB 0.484 Z: 6 4.180 1.638 0.397 0.771 1.000 0.800 CB 0.643 6 1.691 1.416 1.279 0.292 0.400 0.400 N 0.740 ? Z: 13 3.729 1.523 0.203 0.221 0.833 0.333 CB 0.978 Z: 6 9.713 2.261 0.381 0.750 1.000 0.800 CB 1.114 7 residues pruned to eliminate duplicates Z: 12 19.473 1.847 0.806 0.777 1.000 0.727 CB 1.378 12 residues pruned to eliminate duplicates Z: 6 7.390 2.163 0.346 0.715 1.000 0.800 CB 0.934 6 1.701 1.070 0.128 0.416 0.800 0.200 CB 0.860 ? Z: 6 2.499 1.139 0.576 0.396 1.000 0.600 CB 0.695 6 1.744 1.683 0.192 0.100 0.600 0.600 CB 1.080 ? Z: 8 3.508 1.535 0.306 0.371 0.857 0.429 CB 0.887 Z: 6 2.176 1.503 0.541 0.230 0.600 0.200 CB 0.959 Z: 6 2.531 1.391 0.157 0.361 0.800 0.200 CB 1.021 Z: 6 2.852 1.647 0.474 0.466 0.800 0.400 N 0.680 Z: 6 3.699 1.553 0.305 0.456 0.800 0.800 CB 1.067 Z: 7 3.448 1.372 0.396 0.260 0.833 0.333 O 1.160 6 1.797 1.966 0.276 0.349 0.600 0.600 CB 0.629 ? Z: 6 3.065 1.612 0.259 0.393 0.800 0.600 O 0.945 Z: 7 2.240 1.737 0.287 0.386 0.500 0.167 CB 0.924 Z: 6 4.078 1.385 0.440 0.477 1.000 0.600 O 0.936 Z: 7 4.979 1.624 0.080 0.454 1.000 0.333 CB 1.214 Z: 8 2.432 1.585 0.319 0.395 0.571 0.571 CB 0.860 8 residues pruned to eliminate duplicates Z: 9 6.167 1.507 0.771 0.326 0.875 0.625 N 1.130 Z: 6 4.446 1.558 0.555 0.390 0.800 0.400 N 1.153 Z: 8 2.589 1.179 0.367 0.410 0.857 0.714 C 0.778 7 1.750 1.556 0.838 0.624 0.667 0.167 CB 0.334 ? Z: 6 5.763 1.599 0.586 0.594 1.000 0.400 N 0.929 Using tripeptides from previous cycle as seeds Z: 8 7.691 2.090 0.393 0.353 0.857 0.429 CB 1.366 17 residues pruned to eliminate duplicates Z: 7 3.322 1.985 0.365 0.280 0.667 0.333 CB 0.962 7 residues pruned to eliminate duplicates Z: 11 8.575 1.589 0.627 0.697 0.900 0.400 CB 0.973 8 residues pruned to eliminate duplicates Z: 7 4.857 1.620 0.537 0.763 0.833 0.500 CB 0.757 7 residues pruned to eliminate duplicates Z: 7 4.876 1.894 0.900 0.398 0.500 0.167 CB 1.232 7 residues pruned to eliminate duplicates Z: 12 8.671 1.772 0.747 0.689 0.818 0.545 CB 0.868 Z: 7 7.408 1.681 0.722 0.761 1.000 0.667 CB 0.828 6 residues pruned to eliminate duplicates Z: 12 11.992 1.751 0.829 0.823 1.000 0.636 CB 0.853 33 residues pruned to eliminate duplicates Z: 7 11.900 1.610 1.308 0.805 1.000 0.833 CB 1.002 6 residues pruned to eliminate duplicates Z: 12 13.260 1.817 0.687 0.768 1.000 0.727 CB 1.028 13 residues pruned to eliminate duplicates Z: 6 3.947 1.769 0.108 0.531 1.000 0.600 CB 0.874 6 residues pruned to eliminate duplicates Z: 10 5.926 1.914 0.437 0.306 0.889 0.556 CB 1.002 8 residues pruned to eliminate duplicates Z: 7 3.005 1.422 0.633 0.421 0.667 0.500 N 0.861 7 residues pruned to eliminate duplicates Z: 6 10.374 2.172 0.208 0.721 1.000 0.600 CA 1.448 9 residues pruned to eliminate duplicates Z: 6 3.256 1.702 0.010 0.450 1.000 0.400 CB 0.892 17 residues pruned to eliminate duplicates Z: 6 13.957 2.166 0.455 0.851 1.000 0.800 CB 1.465 6 residues pruned to eliminate duplicates Z: 10 13.731 1.842 0.784 0.591 0.889 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 8 12.386 1.955 0.795 0.620 0.857 0.429 CB 1.389 8 residues pruned to eliminate duplicates Z: 11 11.461 1.838 0.867 0.538 0.800 0.400 CB 1.272 11 residues pruned to eliminate duplicates Z: 7 5.968 2.145 0.010 0.464 0.833 0.500 CB 1.400 7 residues pruned to eliminate duplicates Z: 12 9.262 2.120 0.320 0.474 0.909 0.545 CB 1.128 19 residues pruned to eliminate duplicates Z: 7 6.218 1.946 0.181 0.366 1.000 0.333 CB 1.276 6 residues pruned to eliminate duplicates Z: 7 3.931 1.289 0.350 0.491 1.000 0.500 CB 0.931 13 residues pruned to eliminate duplicates Z: 10 9.098 2.024 0.181 0.391 0.889 0.444 CB 1.602 9 residues pruned to eliminate duplicates Z: 6 2.263 1.607 0.627 0.211 0.600 0.000 CB 0.907 6 residues pruned to eliminate duplicates Z: 12 8.064 1.592 0.372 0.489 0.909 0.636 CB 1.238 13 residues pruned to eliminate duplicates Z: 6 3.970 1.574 0.348 0.303 0.800 0.200 O 1.302 6 residues pruned to eliminate duplicates Z: 9 7.221 1.743 0.631 0.457 0.750 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 6.376 1.636 0.646 0.479 0.750 0.625 N 1.140 9 residues pruned to eliminate duplicates Z: 9 8.083 1.708 0.625 0.486 0.750 0.500 CB 1.393 8 residues pruned to eliminate duplicates Z: 8 13.527 1.808 0.803 0.793 1.000 0.571 CB 1.213 8 residues pruned to eliminate duplicates Z: 11 11.056 1.679 0.813 0.544 1.000 0.500 N 1.100 11 residues pruned to eliminate duplicates Z: 8 9.481 1.808 1.042 0.700 0.857 0.714 N 0.944 8 residues pruned to eliminate duplicates Z: 7 2.016 1.586 0.572 0.336 0.667 0.500 N 0.592 7 residues pruned to eliminate duplicates Z: 9 8.484 1.731 0.827 0.531 0.750 0.500 CA 1.226 9 residues pruned to eliminate duplicates Z: 6 5.437 1.771 0.074 0.497 0.800 0.200 N 1.603 Z: 9 3.962 1.515 0.096 0.521 0.750 0.500 N 1.101 9 residues pruned to eliminate duplicates Z: 8 4.537 1.662 0.275 0.475 0.714 0.429 N 1.162 7 residues pruned to eliminate duplicates Z: 7 6.784 1.918 0.423 0.670 0.833 0.333 CB 1.041 11 residues pruned to eliminate duplicates Z: 6 6.805 1.829 0.648 0.681 1.000 0.600 CB 0.855 6 residues pruned to eliminate duplicates Z: 11 7.591 2.076 0.492 0.255 0.800 0.300 CB 1.282 Z: 8 8.237 1.778 0.418 0.375 1.000 0.714 N 1.412 7 residues pruned to eliminate duplicates Z: 9 7.605 2.111 0.180 0.468 0.750 0.250 CB 1.486 17 residues pruned to eliminate duplicates Z: 7 5.760 1.676 0.536 0.688 1.000 0.667 CB 0.769 7 residues pruned to eliminate duplicates Z: 6 9.346 1.981 0.153 0.719 1.000 0.800 CA 1.501 6 residues pruned to eliminate duplicates Z: 10 7.002 1.772 0.441 0.414 0.889 0.444 CB 1.125 9 residues pruned to eliminate duplicates Z: 6 2.649 1.237 0.819 0.493 1.000 0.800 CA 0.530 Z: 6 7.796 1.990 0.436 0.720 0.600 0.600 CA 1.667 12 residues pruned to eliminate duplicates Z: 6 4.856 1.828 0.445 0.205 0.800 0.000 CB 1.458 5 residues pruned to eliminate duplicates 6 1.933 1.687 0.227 0.124 0.800 0.600 CB 0.837 ? Z: 6 3.535 1.573 0.465 0.438 0.800 0.400 CA 0.915 Z: 8 5.826 1.550 0.669 0.428 0.857 0.286 CB 1.070 6 residues pruned to eliminate duplicates Z: 10 14.004 1.979 0.731 0.648 0.778 0.556 CB 1.526 9 residues pruned to eliminate duplicates Z: 10 15.216 1.857 0.639 0.702 0.889 0.556 CB 1.560 11 residues pruned to eliminate duplicates Z: 10 16.715 1.906 0.854 0.800 0.889 0.444 CB 1.364 9 residues pruned to eliminate duplicates Z: 12 13.619 1.823 0.584 0.790 0.909 0.364 CB 1.213 12 residues pruned to eliminate duplicates Z: 10 13.547 1.966 0.401 0.665 1.000 0.778 CB 1.408 10 residues pruned to eliminate duplicates Z: 8 13.068 2.008 0.832 0.766 0.857 0.571 CB 1.238 8 residues pruned to eliminate duplicates Z: 12 12.150 1.788 0.677 0.554 0.909 0.545 CB 1.275 12 residues pruned to eliminate duplicates Z: 16 10.648 1.653 0.515 0.470 0.933 0.333 CB 1.213 16 residues pruned to eliminate duplicates Z: 6 3.696 1.941 0.143 0.531 0.800 0.800 CB 0.902 Z: 6 5.600 1.945 0.764 0.252 0.800 0.800 CB 1.212 4 residues pruned to eliminate duplicates Z: 7 3.942 1.592 0.803 0.387 0.500 0.500 N 1.264 7 residues pruned to eliminate duplicates Z: 11 8.515 1.852 0.584 0.297 0.800 0.600 N 1.440 8 residues pruned to eliminate duplicates Z: 13 12.376 1.973 0.270 0.702 1.000 0.667 CB 1.187 13 residues pruned to eliminate duplicates Z: 12 16.485 2.140 0.439 0.701 0.909 0.727 CB 1.479 12 residues pruned to eliminate duplicates Z: 13 16.479 1.816 0.608 0.877 0.917 0.917 CB 1.291 12 residues pruned to eliminate duplicates Z: 10 18.500 2.114 0.541 0.872 1.000 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 12 15.803 1.931 0.625 0.880 1.000 1.000 CB 1.100 12 residues pruned to eliminate duplicates Z: 11 20.231 2.156 0.636 0.750 1.000 0.800 CB 1.450 12 residues pruned to eliminate duplicates Z: 13 15.680 1.840 0.657 0.848 1.000 0.750 CB 1.101 13 residues pruned to eliminate duplicates Z: 13 14.427 2.070 0.541 0.753 0.917 0.667 CB 1.136 13 residues pruned to eliminate duplicates Z: 13 17.314 2.074 0.641 0.734 0.917 0.583 CB 1.299 13 residues pruned to eliminate duplicates Z: 8 10.146 1.832 1.195 0.389 0.857 0.429 CB 1.252 8 residues pruned to eliminate duplicates Z: 7 8.196 1.702 0.629 0.446 0.833 0.333 CB 1.530 5 residues pruned to eliminate duplicates Z: 9 4.429 1.630 0.548 0.235 0.625 0.500 CA 1.350 9 residues pruned to eliminate duplicates Z: 6 5.488 1.712 0.257 0.579 0.800 0.200 N 1.322 6 residues pruned to eliminate duplicates Z: 6 8.864 1.933 0.729 0.384 0.800 0.400 O 1.678 7 residues pruned to eliminate duplicates Z: 8 4.746 1.200 1.179 0.398 0.857 0.429 CB 0.891 Z: 18 25.580 1.948 0.638 0.882 1.000 0.882 CB 1.408 18 residues pruned to eliminate duplicates Z: 13 14.734 1.912 0.574 0.764 0.833 0.750 N 1.342 13 residues pruned to eliminate duplicates Z: 15 13.620 1.817 0.650 0.568 0.786 0.357 CB 1.447 15 residues pruned to eliminate duplicates Z: 12 18.787 2.044 0.626 0.814 0.909 0.727 N 1.427 12 residues pruned to eliminate duplicates Z: 11 17.025 2.009 0.803 0.781 0.900 0.600 N 1.289 11 residues pruned to eliminate duplicates Z: 13 22.972 2.061 0.821 0.837 0.917 0.583 N 1.442 13 residues pruned to eliminate duplicates Z: 22 25.058 1.937 0.585 0.726 0.952 0.619 CB 1.525 22 residues pruned to eliminate duplicates Z: 12 20.482 2.082 0.733 0.884 0.818 0.636 N 1.511 12 residues pruned to eliminate duplicates Z: 14 20.010 1.974 0.931 0.666 0.846 0.385 N 1.476 14 residues pruned to eliminate duplicates Z: 21 24.974 1.984 0.861 0.760 0.800 0.400 N 1.500 21 residues pruned to eliminate duplicates Z: 18 37.520 2.028 1.144 0.822 1.000 0.471 N 1.582 18 residues pruned to eliminate duplicates Z: 16 31.295 1.965 0.779 0.881 1.000 0.600 CA 1.674 16 residues pruned to eliminate duplicates Z: 22 29.963 1.984 0.829 0.765 0.952 0.571 N 1.495 22 residues pruned to eliminate duplicates Z: 8 5.043 1.896 0.042 0.455 0.857 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 10 4.689 1.765 0.205 0.352 0.889 0.444 CB 0.971 10 residues pruned to eliminate duplicates Z: 7 8.243 2.034 0.767 0.538 0.833 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 7 13.005 2.053 0.610 0.729 1.000 0.500 CB 1.306 8 residues pruned to eliminate duplicates Z: 7 8.091 1.984 0.330 0.753 0.833 0.500 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 13.086 2.066 0.716 0.707 1.000 0.833 CB 1.249 7 residues pruned to eliminate duplicates Z: 11 5.865 2.031 0.180 0.271 0.700 0.300 N 1.433 9 residues pruned to eliminate duplicates Z: 6 4.553 2.006 0.231 0.280 0.800 0.000 CB 1.321 6 residues pruned to eliminate duplicates Z: 8 5.589 2.082 -0.030 0.315 0.857 0.143 N 1.498 8 residues pruned to eliminate duplicates Z: 8 6.585 2.010 0.239 0.328 0.857 0.143 N 1.408 8 residues pruned to eliminate duplicates Z: 20 10.468 2.007 0.298 0.304 0.842 0.368 CB 1.362 20 residues pruned to eliminate duplicates Z: 12 6.691 1.962 0.237 0.208 0.818 0.364 CB 1.436 12 residues pruned to eliminate duplicates Z: 19 11.388 2.108 0.190 0.349 0.833 0.389 CB 1.513 19 residues pruned to eliminate duplicates Z: 17 9.121 2.046 0.174 0.255 0.812 0.375 CB 1.548 17 residues pruned to eliminate duplicates Z: 17 11.463 2.004 0.290 0.313 0.875 0.438 CB 1.558 17 residues pruned to eliminate duplicates Z: 18 13.774 2.093 0.366 0.327 0.941 0.294 CB 1.501 19 residues pruned to eliminate duplicates Z: 6 4.070 1.713 0.670 0.376 0.600 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 20 12.398 2.050 0.340 0.314 0.842 0.368 CB 1.509 20 residues pruned to eliminate duplicates Z: 25 11.164 1.924 0.317 0.367 0.792 0.292 CB 1.310 24 residues pruned to eliminate duplicates Z: 6 4.077 1.556 0.385 0.359 1.000 0.400 CB 0.985 6 residues pruned to eliminate duplicates Z: 17 10.348 2.032 0.156 0.432 0.812 0.500 CB 1.454 17 residues pruned to eliminate duplicates Z: 19 12.989 2.156 0.304 0.346 0.833 0.500 CB 1.545 19 residues pruned to eliminate duplicates Z: 18 11.471 2.141 0.407 0.271 0.824 0.353 CB 1.455 18 residues pruned to eliminate duplicates Z: 18 13.758 2.162 0.366 0.355 0.824 0.412 CB 1.605 18 residues pruned to eliminate duplicates Z: 16 10.986 2.172 0.267 0.333 0.800 0.400 CB 1.546 16 residues pruned to eliminate duplicates Z: 7 5.919 1.966 0.307 0.310 0.833 0.500 N 1.392 6 residues pruned to eliminate duplicates Z: 7 3.426 1.796 0.302 0.306 0.500 0.333 N 1.483 16 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 9 E: 7 F: 7 G: 9 H: 14 I: 9 J: 7 K: 6 L: 10 M: 6 N: 6 O: 7 P: 9 Q: 12 R: 7 S: 6 T: 13 U: 11 V: 10 W: 9 X: 10 Y: 12 Z: 6 Z: 17 Z: 7 Z: 11 Z: 8 Z: 9 Z: 12 CC for partial structure against native data = 13.65 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.697, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.684, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3387 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 678 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 30.471 2.060 0.955 0.884 1.000 0.857 CB 1.461 B: 17 21.226 1.889 0.753 0.743 0.875 0.688 CB 1.473 16 residues pruned to eliminate duplicates C: 17 31.773 2.172 0.664 0.891 0.938 0.688 CB 1.686 16 residues pruned to eliminate duplicates D: 7 17.842 2.246 0.670 0.809 1.000 0.667 CB 1.484 E: 10 18.577 1.968 0.594 0.908 1.000 0.889 CB 1.402 7 residues pruned to eliminate duplicates F: 19 30.407 1.968 0.889 0.911 1.000 0.778 CB 1.367 17 residues pruned to eliminate duplicates G: 19 24.540 1.907 0.768 0.774 0.944 0.556 CB 1.426 19 residues pruned to eliminate duplicates H: 8 10.547 2.010 0.487 0.689 0.857 0.571 CB 1.309 8 residues pruned to eliminate duplicates I: 17 10.243 2.015 0.385 0.438 0.688 0.562 CB 1.422 J: 9 15.768 2.109 0.512 0.878 0.875 0.750 CB 1.450 K: 8 6.085 1.995 0.282 0.252 0.857 0.286 N 1.395 L: 6 5.033 1.938 -0.028 0.607 0.800 0.400 CB 1.348 M: 14 11.153 2.048 0.403 0.501 0.769 0.538 CB 1.398 17 residues pruned to eliminate duplicates N: 17 36.391 2.151 0.893 0.910 1.000 0.875 CB 1.584 19 residues pruned to eliminate duplicates O: 14 22.287 1.998 0.477 0.849 1.000 0.846 CA 1.553 14 residues pruned to eliminate duplicates P: 7 9.054 1.931 0.437 0.798 1.000 0.833 CB 1.027 Q: 9 11.322 1.974 0.668 0.861 0.875 0.625 CB 1.021 9 residues pruned to eliminate duplicates R: 8 6.782 1.982 0.296 0.370 0.857 0.286 CB 1.337 S: 11 9.142 2.099 0.612 0.318 0.900 0.600 CB 1.161 T: 8 4.067 1.743 0.237 0.212 0.714 0.429 CB 1.401 U: 14 12.878 1.999 0.566 0.454 0.923 0.538 CB 1.296 15 residues pruned to eliminate duplicates V: 10 16.650 2.121 0.325 0.761 0.889 0.778 N 1.761 10 residues pruned to eliminate duplicates W: 9 15.387 2.103 0.462 0.812 0.875 0.625 CB 1.541 9 residues pruned to eliminate duplicates X: 9 16.090 1.912 0.588 0.829 1.000 0.625 CA 1.410 Y: 7 9.827 1.912 0.526 0.566 1.000 0.833 CB 1.289 Z: 9 6.609 2.041 0.521 0.420 0.875 0.375 CB 0.935 Z: 7 5.167 1.894 0.480 0.578 0.833 0.667 CB 0.838 7 residues pruned to eliminate duplicates Z: 14 5.209 1.655 0.314 0.302 0.692 0.385 CB 1.197 Z: 10 8.405 2.013 0.852 0.631 0.889 0.556 CB 0.748 Z: 9 6.766 1.898 0.166 0.755 1.000 0.750 CB 0.862 Z: 10 9.259 2.160 0.512 0.467 0.778 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 10 6.443 2.082 0.636 0.224 0.778 0.444 CB 1.119 11 residues pruned to eliminate duplicates Z: 9 16.706 1.993 0.934 0.840 0.875 0.500 CB 1.307 9 residues pruned to eliminate duplicates Z: 9 12.948 1.973 0.993 0.808 0.750 0.750 CB 1.187 9 residues pruned to eliminate duplicates Z: 8 9.874 1.725 0.495 0.629 0.857 0.286 N 1.496 7 residues pruned to eliminate duplicates Z: 6 3.220 1.575 0.456 0.305 0.800 0.400 CB 0.976 6 residues pruned to eliminate duplicates Z: 9 4.841 1.657 0.397 0.744 0.750 0.625 CB 0.793 Z: 7 8.676 1.772 0.598 0.732 0.833 0.667 CB 1.219 Z: 8 13.551 2.073 0.275 0.839 1.000 0.857 N 1.447 Z: 7 2.610 1.701 0.423 0.402 0.667 0.500 CB 0.732 6 residues pruned to eliminate duplicates Z: 6 7.837 1.799 0.790 0.842 1.000 0.800 CB 0.811 Z: 7 3.732 1.754 0.136 0.234 0.833 0.500 N 1.250 7 residues pruned to eliminate duplicates Z: 8 10.842 1.698 0.715 0.561 1.000 0.429 CB 1.327 9 residues pruned to eliminate duplicates Z: 6 4.411 1.629 -0.048 0.763 1.000 0.600 CA 1.008 Z: 10 7.398 2.003 0.656 0.502 0.667 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 8 3.565 1.704 0.459 0.433 0.714 0.571 CB 0.813 8 residues pruned to eliminate duplicates Z: 8 20.954 2.074 0.630 0.876 1.000 0.857 CB 1.702 15 residues pruned to eliminate duplicates Z: 9 12.915 1.836 0.955 0.780 0.875 0.750 CB 1.136 9 residues pruned to eliminate duplicates Z: 7 3.132 1.291 0.343 0.609 1.000 0.500 CB 0.665 Z: 8 5.098 1.854 0.550 0.409 0.571 0.429 CB 1.290 6 1.292 1.490 0.760 0.331 0.600 0.400 CB 0.442 ? Z: 10 19.020 1.785 1.223 0.774 0.889 0.889 N 1.411 9 residues pruned to eliminate duplicates Z: 6 2.686 1.441 0.219 0.404 0.600 0.400 CB 1.260 Z: 9 8.147 1.702 0.667 0.742 1.000 0.625 CB 0.817 Z: 7 3.252 1.546 0.245 0.425 1.000 0.667 CB 0.746 Z: 8 6.711 1.779 0.604 0.796 0.857 0.571 CB 0.800 Z: 6 5.515 1.570 0.469 0.746 0.800 0.400 N 1.073 5 residues pruned to eliminate duplicates Z: 11 7.977 1.857 0.200 0.561 0.800 0.500 CB 1.333 8 residues pruned to eliminate duplicates Z: 7 3.297 1.461 -0.045 0.799 0.833 0.667 CB 0.891 Z: 6 4.954 1.612 0.310 0.667 0.800 0.600 CB 1.124 Z: 15 14.796 2.045 0.407 0.590 0.857 0.786 CB 1.471 10 residues pruned to eliminate duplicates Z: 11 10.278 1.905 -0.105 0.865 1.000 0.900 CB 1.398 11 residues pruned to eliminate duplicates Z: 7 2.697 1.298 0.747 0.630 0.833 0.500 CB 0.516 Z: 10 8.164 1.957 0.778 0.400 0.667 0.556 CB 1.303 10 residues pruned to eliminate duplicates Z: 6 6.498 1.747 0.249 0.491 1.000 0.600 N 1.343 Z: 7 3.041 1.655 0.655 0.083 0.667 0.500 CB 1.165 Z: 11 10.392 1.748 0.513 0.858 1.000 0.400 CB 0.915 11 residues pruned to eliminate duplicates Z: 8 8.665 1.884 0.473 0.833 1.000 0.857 CB 0.885 8 residues pruned to eliminate duplicates Z: 6 2.334 1.289 0.171 0.618 0.800 0.400 C 0.773 Z: 9 9.571 1.884 1.004 0.746 0.875 0.750 CB 0.822 10 residues pruned to eliminate duplicates Z: 7 2.086 1.999 0.631 0.553 0.833 0.667 CB 0.298 7 residues pruned to eliminate duplicates Z: 10 5.075 1.576 0.313 0.392 0.889 0.333 N 1.031 10 residues pruned to eliminate duplicates Z: 9 17.680 1.945 0.836 0.789 1.000 0.500 CB 1.359 8 residues pruned to eliminate duplicates Z: 7 3.995 1.878 -0.070 0.494 0.667 0.500 N 1.409 9 residues pruned to eliminate duplicates Z: 13 24.149 2.186 0.691 0.645 0.917 0.833 CA 1.797 13 residues pruned to eliminate duplicates Z: 7 7.021 1.567 0.406 0.514 1.000 0.333 N 1.283 Z: 6 4.727 1.307 0.733 0.647 0.800 0.800 N 1.018 Z: 11 6.255 1.746 0.551 0.310 0.800 0.400 CB 1.127 Z: 15 7.668 2.037 -0.046 0.478 0.714 0.500 CB 1.509 15 residues pruned to eliminate duplicates Z: 10 3.848 1.714 0.156 0.431 0.778 0.444 CB 0.894 Z: 13 4.740 1.696 0.333 0.222 0.750 0.333 CB 1.117 Z: 6 5.991 1.432 1.156 0.747 1.000 0.600 CB 0.696 Z: 6 5.857 1.755 0.265 0.555 1.000 0.800 CB 1.118 Z: 7 4.823 1.742 0.211 0.533 0.667 0.333 CA 1.356 Z: 6 2.784 1.521 0.355 0.298 0.600 0.600 CB 1.262 Z: 7 4.645 1.839 0.467 0.502 0.667 0.333 CB 1.052 Z: 6 2.800 1.241 0.915 0.415 0.800 0.600 CB 0.720 Z: 6 3.700 1.429 0.632 0.537 0.800 0.400 O 0.855 Z: 6 2.405 1.371 0.084 0.662 0.800 0.800 CB 0.778 Z: 6 4.334 1.378 0.463 0.720 1.000 1.000 CB 0.788 7 residues pruned to eliminate duplicates Z: 8 10.643 1.677 0.805 0.564 1.000 0.714 CB 1.249 14 residues pruned to eliminate duplicates Z: 14 7.407 1.663 0.370 0.402 0.846 0.538 CB 1.181 6 residues pruned to eliminate duplicates Z: 6 4.439 1.642 0.435 0.471 0.600 0.600 N 1.446 5 residues pruned to eliminate duplicates Z: 6 5.023 1.534 0.730 0.376 0.800 0.400 C 1.209 6 1.795 1.725 0.936 0.837 1.000 0.800 CB 0.180 ? Z: 7 4.905 1.328 0.617 0.615 0.833 0.333 N 1.004 Z: 7 3.895 1.598 0.801 0.297 0.833 0.500 N 0.832 Z: 7 10.328 1.566 0.660 0.785 1.000 0.667 CB 1.262 8 residues pruned to eliminate duplicates Z: 6 2.678 1.670 0.525 0.100 0.600 0.200 CA 1.307 Z: 6 4.247 1.680 0.683 0.381 0.800 0.400 N 0.953 Z: 6 3.055 1.475 0.321 0.413 0.800 0.600 N 0.960 Z: 8 4.279 1.691 0.440 0.477 0.857 0.429 CA 0.793 7 1.684 1.354 0.283 0.404 0.833 0.500 CB 0.525 ? Z: 7 5.903 1.570 0.262 0.709 0.833 0.500 CB 1.207 7 residues pruned to eliminate duplicates Z: 6 4.603 1.502 0.424 0.542 0.800 0.600 CB 1.155 Z: 10 4.083 1.477 0.343 0.408 0.778 0.556 N 0.972 Z: 6 3.521 1.631 0.146 0.375 0.800 0.400 CB 1.204 6 residues pruned to eliminate duplicates Z: 10 3.719 1.849 0.794 0.129 0.778 0.222 CB 0.765 Z: 8 3.162 1.703 0.435 0.210 0.714 0.571 CB 0.964 Z: 7 4.145 1.482 0.146 0.551 0.833 0.833 CB 1.138 Z: 8 6.637 2.114 -0.081 0.812 1.000 0.714 CB 0.984 Z: 6 10.973 1.801 0.572 0.858 1.000 0.800 CB 1.277 6 residues pruned to eliminate duplicates Z: 8 8.858 1.856 0.727 0.619 0.857 0.571 CB 1.089 8 residues pruned to eliminate duplicates Z: 6 5.277 1.673 0.170 0.551 0.800 0.600 N 1.433 Z: 8 8.656 1.814 0.775 0.752 1.000 0.571 CB 0.812 8 residues pruned to eliminate duplicates 6 0.907 1.281 0.168 0.556 1.000 0.600 CB 0.257 ? Z: 6 2.376 1.560 0.421 0.309 0.600 0.400 CB 0.988 Z: 6 2.482 1.429 0.174 0.584 1.000 0.600 C 0.610 Z: 12 5.084 1.504 0.796 0.274 0.727 0.364 CB 1.008 12 residues pruned to eliminate duplicates Z: 9 2.942 1.544 0.516 0.196 0.625 0.250 N 1.022 Z: 10 2.837 1.622 0.176 0.194 0.889 0.556 CB 0.804 Z: 10 9.365 1.756 0.673 0.411 0.889 0.333 N 1.313 5 residues pruned to eliminate duplicates Z: 7 3.909 1.637 0.218 0.454 0.833 0.500 CB 1.007 Z: 19 30.682 1.949 1.023 0.903 0.944 0.556 N 1.384 19 residues pruned to eliminate duplicates 7 1.355 1.491 -0.120 0.383 0.500 0.500 N 0.955 ? Z: 21 8.029 1.573 0.322 0.363 0.850 0.350 CB 1.178 8 residues pruned to eliminate duplicates Z: 9 14.677 2.039 0.246 0.835 1.000 0.875 CB 1.530 9 residues pruned to eliminate duplicates Z: 6 3.142 1.336 0.667 0.433 0.800 0.400 CB 0.845 Z: 6 2.085 1.664 0.204 0.264 0.800 0.400 CB 0.762 6 residues pruned to eliminate duplicates 6 1.389 1.230 1.028 0.281 0.800 0.400 CB 0.399 ? Z: 8 10.212 1.601 0.581 0.632 1.000 0.714 N 1.347 Z: 9 4.766 1.477 0.447 0.334 1.000 0.500 CB 0.946 Z: 7 4.053 1.300 0.687 0.330 0.833 0.333 CA 1.092 Z: 11 3.098 1.521 0.826 0.161 0.500 0.300 CB 1.068 Z: 9 11.415 1.994 0.363 0.600 0.875 0.625 N 1.544 9 residues pruned to eliminate duplicates 7 1.668 1.265 0.254 0.304 0.667 0.667 CB 0.801 ? Z: 6 2.196 1.627 0.274 0.106 0.600 0.400 CB 1.304 6 residues pruned to eliminate duplicates Z: 6 2.125 1.289 0.664 0.420 0.600 0.400 N 0.803 6 1.535 1.329 0.177 0.390 0.600 0.400 CB 0.821 ? Z: 6 3.539 1.362 0.618 0.413 0.800 0.600 N 0.983 Using tripeptides from previous cycle as seeds Z: 7 10.674 1.954 0.464 0.679 1.000 1.000 CB 1.292 19 residues pruned to eliminate duplicates Z: 6 5.655 1.774 0.191 0.347 1.000 0.400 N 1.412 6 residues pruned to eliminate duplicates Z: 8 5.786 1.760 0.368 0.514 0.857 0.429 CB 1.045 8 residues pruned to eliminate duplicates Z: 8 7.624 1.829 0.642 0.598 0.857 0.857 CB 1.019 8 residues pruned to eliminate duplicates Z: 11 5.815 1.664 0.392 0.483 0.900 0.600 CB 0.897 11 residues pruned to eliminate duplicates Z: 10 13.685 2.204 0.151 0.562 0.889 0.556 N 1.906 9 residues pruned to eliminate duplicates Z: 7 6.683 1.690 0.526 0.490 1.000 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 18.202 2.206 0.278 0.757 1.000 0.625 N 1.816 10 residues pruned to eliminate duplicates Z: 9 14.697 2.070 0.422 0.866 1.000 0.750 CB 1.292 9 residues pruned to eliminate duplicates Z: 8 11.991 2.033 0.471 0.694 0.857 0.429 CA 1.481 8 residues pruned to eliminate duplicates Z: 8 8.161 2.165 0.350 0.624 0.714 0.714 N 1.314 8 residues pruned to eliminate duplicates Z: 9 17.619 2.107 0.586 0.761 1.000 0.625 CA 1.478 10 residues pruned to eliminate duplicates Z: 9 17.204 2.103 0.605 0.805 0.875 0.500 CA 1.578 9 residues pruned to eliminate duplicates Z: 8 12.233 2.136 0.362 0.756 0.857 0.571 CB 1.476 8 residues pruned to eliminate duplicates Z: 8 17.571 2.171 0.581 0.759 1.000 0.714 CB 1.537 9 residues pruned to eliminate duplicates Z: 6 11.551 1.801 0.699 0.865 1.000 1.000 CB 1.236 6 residues pruned to eliminate duplicates Z: 6 8.042 1.748 0.442 0.675 1.000 1.000 CB 1.215 6 residues pruned to eliminate duplicates Z: 9 5.878 1.485 0.668 0.514 0.875 0.500 CB 0.946 6 residues pruned to eliminate duplicates Z: 7 3.303 1.424 0.759 0.613 0.500 0.333 CB 0.967 Z: 7 8.925 1.890 0.232 0.684 0.833 0.333 CA 1.585 31 residues pruned to eliminate duplicates Z: 8 22.731 2.134 0.680 0.902 1.000 0.857 N 1.710 8 residues pruned to eliminate duplicates Z: 8 11.009 1.986 0.675 0.376 1.000 0.714 CA 1.429 8 residues pruned to eliminate duplicates Z: 15 13.320 1.936 0.463 0.594 0.857 0.500 CB 1.340 16 residues pruned to eliminate duplicates Z: 10 13.929 1.846 0.849 0.778 0.778 0.444 N 1.368 10 residues pruned to eliminate duplicates Z: 20 14.361 1.898 0.560 0.569 0.842 0.474 CB 1.236 20 residues pruned to eliminate duplicates Z: 11 12.181 1.925 0.806 0.666 0.900 0.500 CB 1.056 11 residues pruned to eliminate duplicates Z: 19 13.582 1.941 0.582 0.629 0.889 0.667 CB 1.039 19 residues pruned to eliminate duplicates Z: 11 10.445 2.132 0.625 0.345 0.900 0.600 CB 1.254 10 residues pruned to eliminate duplicates Z: 6 4.929 1.605 1.146 0.408 0.800 0.600 CB 0.881 6 residues pruned to eliminate duplicates Z: 10 13.189 2.165 0.539 0.489 1.000 0.556 CB 1.334 11 residues pruned to eliminate duplicates Z: 6 5.576 1.590 0.575 0.414 1.000 0.800 O 1.089 6 residues pruned to eliminate duplicates Z: 11 8.066 2.132 0.515 0.462 0.900 0.600 CB 0.912 11 residues pruned to eliminate duplicates Z: 10 6.654 1.949 0.378 0.393 1.000 0.667 CB 0.925 10 residues pruned to eliminate duplicates Z: 10 5.457 2.059 0.264 0.444 0.889 0.556 CB 0.833 10 residues pruned to eliminate duplicates Z: 7 5.874 1.544 0.381 0.353 1.000 0.333 CB 1.317 Z: 6 6.232 1.573 0.545 0.631 1.000 0.600 O 1.013 4 residues pruned to eliminate duplicates Z: 6 6.457 1.770 0.085 0.621 1.000 1.000 CB 1.341 Z: 6 3.253 1.158 0.549 0.428 1.000 0.600 CB 0.874 Z: 7 3.701 1.791 0.561 0.239 0.667 0.500 CA 1.097 Z: 9 5.613 1.898 -0.136 0.773 1.000 0.625 CB 0.951 9 residues pruned to eliminate duplicates Z: 8 7.095 1.939 0.117 0.723 1.000 0.571 CB 1.013 8 residues pruned to eliminate duplicates Z: 9 5.927 1.909 0.089 0.695 0.875 0.625 CB 0.964 9 residues pruned to eliminate duplicates Z: 8 8.090 1.795 0.907 0.661 0.857 0.714 CB 0.898 7 residues pruned to eliminate duplicates Z: 10 11.668 1.769 0.778 0.834 0.889 0.667 CB 1.043 9 residues pruned to eliminate duplicates Z: 9 10.254 1.669 0.825 0.804 0.875 0.750 CB 1.043 9 residues pruned to eliminate duplicates Z: 9 6.640 1.816 0.158 0.714 1.000 0.875 CB 0.920 9 residues pruned to eliminate duplicates Z: 9 5.816 1.727 0.006 0.816 1.000 0.875 CB 0.900 9 residues pruned to eliminate duplicates Z: 10 7.435 1.849 0.206 0.725 1.000 0.667 CB 0.907 10 residues pruned to eliminate duplicates Z: 6 3.357 1.890 0.247 0.557 1.000 0.800 CB 0.603 5 residues pruned to eliminate duplicates Z: 6 4.981 1.841 0.204 0.651 1.000 0.800 CB 0.873 6 residues pruned to eliminate duplicates Z: 6 4.037 1.657 0.268 0.359 0.800 0.000 O 1.251 6 residues pruned to eliminate duplicates Z: 10 7.737 1.918 0.264 0.328 0.778 0.444 CB 1.652 6 residues pruned to eliminate duplicates Z: 9 5.557 1.476 0.512 0.462 0.875 0.625 N 1.045 9 residues pruned to eliminate duplicates Z: 11 6.204 1.718 0.369 0.464 0.800 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 13 8.818 1.753 0.496 0.505 0.833 0.333 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 9.189 1.763 0.575 0.717 1.000 0.600 N 1.215 Z: 6 7.271 1.751 0.531 0.687 0.800 0.600 CB 1.277 5 residues pruned to eliminate duplicates Z: 6 7.165 1.811 0.406 0.772 0.800 0.200 CB 1.237 5 residues pruned to eliminate duplicates Z: 6 8.973 1.754 0.468 0.810 1.000 0.600 N 1.190 6 residues pruned to eliminate duplicates Z: 7 4.323 1.594 0.386 0.624 0.833 0.333 CB 0.852 6 residues pruned to eliminate duplicates Z: 6 7.138 2.215 0.433 0.223 0.800 0.200 N 1.740 8 residues pruned to eliminate duplicates Z: 6 5.161 2.177 0.648 0.100 0.600 0.200 N 1.786 6 residues pruned to eliminate duplicates Z: 10 8.300 1.979 0.723 0.268 0.778 0.556 CB 1.358 Z: 6 5.681 1.515 0.490 0.489 1.000 1.000 N 1.138 6 residues pruned to eliminate duplicates Z: 8 6.304 1.937 0.133 0.419 0.857 0.571 CB 1.379 14 residues pruned to eliminate duplicates Z: 12 10.773 1.681 0.514 0.813 0.909 0.455 CB 1.069 Z: 10 11.373 1.803 0.388 0.710 0.889 0.778 O 1.408 10 residues pruned to eliminate duplicates Z: 12 12.311 1.841 0.468 0.628 1.000 0.636 CB 1.218 33 residues pruned to eliminate duplicates Z: 11 11.468 1.758 0.476 0.734 0.900 0.600 CB 1.259 11 residues pruned to eliminate duplicates Z: 10 10.229 1.924 0.260 0.534 1.000 0.667 CB 1.359 9 residues pruned to eliminate duplicates Z: 8 15.799 2.003 0.665 0.721 0.857 0.714 CB 1.710 8 residues pruned to eliminate duplicates Z: 9 9.559 2.000 0.545 0.605 0.750 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 13 18.905 2.025 0.662 0.703 0.917 0.750 CB 1.470 9 residues pruned to eliminate duplicates Z: 12 25.029 2.060 0.944 0.749 1.000 0.545 CB 1.508 13 residues pruned to eliminate duplicates Z: 10 20.510 2.060 0.986 0.830 1.000 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 12 16.500 2.219 0.820 0.606 0.818 0.545 CB 1.361 12 residues pruned to eliminate duplicates Z: 11 21.673 2.226 0.516 0.747 1.000 0.700 CB 1.628 11 residues pruned to eliminate duplicates Z: 11 22.004 2.227 0.696 0.698 1.000 0.700 CB 1.538 11 residues pruned to eliminate duplicates Z: 12 19.379 2.099 0.701 0.780 0.818 0.636 CB 1.563 12 residues pruned to eliminate duplicates Z: 8 19.554 2.071 0.951 0.848 0.857 0.857 CB 1.583 8 residues pruned to eliminate duplicates Z: 12 16.308 2.097 0.740 0.700 0.818 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 15 12.899 1.915 0.550 0.571 0.929 0.714 CB 1.167 15 residues pruned to eliminate duplicates Z: 7 2.772 1.949 0.551 0.297 0.500 0.333 CB 0.940 7 residues pruned to eliminate duplicates Z: 11 23.308 2.229 0.969 0.807 0.900 0.600 N 1.427 12 residues pruned to eliminate duplicates Z: 11 31.229 2.350 0.745 0.905 0.900 0.600 CB 1.904 11 residues pruned to eliminate duplicates Z: 15 33.231 2.169 0.823 0.930 1.000 0.786 CB 1.570 15 residues pruned to eliminate duplicates Z: 12 28.314 2.324 1.000 0.728 0.818 0.455 N 1.828 12 residues pruned to eliminate duplicates Z: 12 23.589 2.236 0.830 0.888 0.818 0.455 N 1.530 12 residues pruned to eliminate duplicates Z: 14 25.979 2.045 1.085 0.806 0.846 0.462 CB 1.529 14 residues pruned to eliminate duplicates Z: 13 21.501 2.122 0.727 0.742 0.917 0.583 CB 1.487 13 residues pruned to eliminate duplicates Z: 15 18.136 2.105 0.782 0.780 0.714 0.357 N 1.414 15 residues pruned to eliminate duplicates Z: 14 35.185 2.277 0.698 0.854 1.000 0.846 CA 1.864 14 residues pruned to eliminate duplicates Z: 19 35.357 2.066 0.820 0.883 1.000 0.833 CB 1.603 19 residues pruned to eliminate duplicates Z: 19 33.586 2.118 1.004 0.828 0.889 0.556 CB 1.580 17 residues pruned to eliminate duplicates Z: 18 34.709 2.112 0.847 0.890 1.000 0.471 CB 1.552 18 residues pruned to eliminate duplicates Z: 17 20.834 1.901 0.830 0.713 0.812 0.375 CB 1.518 17 residues pruned to eliminate duplicates Z: 18 22.732 2.010 0.997 0.644 0.824 0.588 N 1.459 18 residues pruned to eliminate duplicates Z: 8 11.117 2.092 0.457 0.637 0.857 0.429 CB 1.415 9 residues pruned to eliminate duplicates Z: 8 8.827 2.039 0.338 0.651 0.857 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 9 7.409 1.929 0.466 0.627 0.750 0.375 CB 1.096 9 residues pruned to eliminate duplicates Z: 9 10.217 2.002 0.400 0.699 0.875 0.625 CB 1.228 8 residues pruned to eliminate duplicates Z: 10 6.345 1.656 0.480 0.713 0.889 0.556 CB 0.800 10 residues pruned to eliminate duplicates Z: 20 10.793 2.012 0.027 0.455 0.789 0.421 CB 1.590 13 residues pruned to eliminate duplicates Z: 7 4.150 1.747 0.173 0.394 0.667 0.500 O 1.387 6 1.611 1.546 0.182 0.264 0.600 0.400 CB 0.860 ? Z: 6 3.000 1.389 0.962 0.346 0.800 0.000 CB 0.727 Z: 8 7.818 2.022 0.376 0.373 0.857 0.429 CB 1.419 Z: 6 2.335 1.820 0.440 0.133 0.600 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 7 6.659 2.016 0.629 0.395 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 3.650 1.926 0.652 0.413 0.600 0.400 CB 0.936 6 residues pruned to eliminate duplicates Z: 8 7.480 2.092 0.275 0.406 0.857 0.571 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 2.128 1.514 0.433 0.437 0.800 0.400 CB 0.585 4 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 7 E: 16 F: 9 G: 9 H: 9 I: 10 J: 18 K: 9 L: 6 M: 6 N: 11 O: 6 P: 13 Q: 10 R: 6 S: 13 T: 12 U: 18 V: 9 W: 10 X: 10 Y: 8 Z: 6 CC for partial structure against native data = 14.02 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.697, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.690, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.679, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3257 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 661 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 20.613 2.223 0.276 0.899 1.000 1.000 CB 1.642 B: 14 29.971 2.197 1.008 0.866 0.923 0.231 N 1.494 10 residues pruned to eliminate duplicates C: 11 11.835 2.145 0.347 0.555 0.900 0.400 CB 1.365 D: 13 11.309 1.991 0.185 0.471 0.917 0.583 N 1.555 E: 11 15.653 1.948 0.754 0.901 0.900 0.800 N 1.149 F: 8 15.789 1.980 0.761 0.842 0.857 0.857 CB 1.488 G: 13 13.274 2.199 0.146 0.490 0.917 0.583 CB 1.674 13 residues pruned to eliminate duplicates H: 9 5.199 2.003 0.151 0.335 0.750 0.375 CB 1.273 I: 10 17.619 2.035 0.418 0.824 1.000 0.667 CA 1.537 10 residues pruned to eliminate duplicates J: 8 12.120 1.985 0.411 0.730 0.857 0.571 CB 1.551 K: 16 6.901 1.772 0.438 0.503 0.733 0.467 CB 0.951 L: 16 25.168 2.100 0.497 0.826 0.933 0.800 CA 1.670 17 residues pruned to eliminate duplicates M: 7 10.697 1.451 1.221 0.816 1.000 0.500 N 1.030 N: 10 17.051 1.982 0.837 0.802 0.889 0.556 CB 1.349 O: 6 8.769 1.864 0.473 0.682 0.800 0.600 N 1.511 P: 13 16.723 2.033 0.228 0.814 0.917 0.833 O 1.605 13 residues pruned to eliminate duplicates Q: 9 10.001 1.744 0.565 0.777 0.875 0.750 CB 1.159 R: 17 10.696 1.987 0.400 0.447 0.812 0.625 CB 1.249 13 residues pruned to eliminate duplicates S: 9 12.519 2.145 0.349 0.838 0.875 0.625 CB 1.306 9 residues pruned to eliminate duplicates T: 10 19.485 1.917 0.748 0.891 1.000 1.000 CB 1.393 8 residues pruned to eliminate duplicates U: 8 8.836 2.062 0.315 0.779 0.714 0.571 N 1.348 8 residues pruned to eliminate duplicates V: 18 14.260 2.044 0.246 0.536 0.882 0.588 CB 1.486 17 residues pruned to eliminate duplicates W: 12 7.338 1.935 0.563 0.318 0.727 0.364 CB 1.230 X: 6 3.976 2.061 0.426 0.321 0.600 0.400 N 1.229 Y: 13 31.298 2.139 0.837 0.878 1.000 0.583 CB 1.669 14 residues pruned to eliminate duplicates Z: 10 11.467 1.992 0.507 0.870 1.000 0.667 CB 0.929 10 residues pruned to eliminate duplicates Z: 7 5.673 1.737 0.367 0.389 1.000 0.500 CB 1.098 Z: 13 24.785 2.165 0.494 0.859 1.000 0.750 CB 1.628 12 residues pruned to eliminate duplicates Z: 7 8.566 2.037 0.202 0.652 1.000 0.833 CB 1.240 Z: 12 17.039 1.974 0.663 0.763 0.909 0.545 CB 1.363 8 residues pruned to eliminate duplicates Z: 13 36.754 2.231 0.976 0.879 1.000 0.583 CB 1.745 14 residues pruned to eliminate duplicates Z: 9 8.802 1.952 0.517 0.503 0.875 0.625 CB 1.198 Z: 10 9.526 1.893 0.396 0.833 1.000 0.667 CB 0.901 10 residues pruned to eliminate duplicates Z: 14 23.539 2.042 0.685 0.803 0.923 0.846 CB 1.578 14 residues pruned to eliminate duplicates Z: 8 3.727 1.553 0.143 0.376 0.714 0.571 C 1.268 Z: 6 5.354 2.084 -0.096 0.565 0.800 0.800 CB 1.492 Z: 11 19.276 1.831 0.991 0.897 1.000 0.700 N 1.197 11 residues pruned to eliminate duplicates Z: 9 5.264 1.825 0.524 0.784 0.875 0.625 CB 0.596 Z: 6 5.386 1.603 0.319 0.707 0.800 0.600 CB 1.180 Z: 10 5.201 1.955 0.314 0.261 0.778 0.333 CB 1.139 Z: 8 8.770 1.860 0.142 0.674 0.857 0.286 O 1.550 Z: 6 7.803 2.063 0.236 0.603 0.800 0.800 CB 1.551 6 residues pruned to eliminate duplicates Z: 9 14.838 1.959 0.737 0.859 1.000 0.625 CB 1.135 9 residues pruned to eliminate duplicates Z: 10 9.445 1.812 0.977 0.636 0.889 0.556 CB 0.870 Z: 7 5.111 1.917 0.249 0.374 0.667 0.333 CB 1.496 Z: 9 6.896 2.016 0.473 0.371 0.625 0.375 CB 1.508 9 residues pruned to eliminate duplicates Z: 6 6.838 1.449 0.625 0.752 1.000 0.400 C 1.037 Z: 8 3.650 1.682 0.330 0.420 0.714 0.571 N 0.938 Z: 13 4.625 1.660 0.300 0.362 0.833 0.417 CB 0.861 13 residues pruned to eliminate duplicates Z: 7 5.700 1.936 0.120 0.814 1.000 0.667 CB 0.816 Z: 18 13.116 2.089 0.154 0.477 0.882 0.471 CB 1.531 17 residues pruned to eliminate duplicates Z: 10 14.490 1.898 0.607 0.787 1.000 0.778 CB 1.230 11 residues pruned to eliminate duplicates Z: 7 7.566 1.551 1.150 0.669 0.833 0.500 N 0.951 7 residues pruned to eliminate duplicates Z: 9 4.491 1.647 0.488 0.359 0.625 0.250 N 1.206 Z: 8 2.821 1.418 -0.019 0.572 0.857 0.429 CB 0.834 6 residues pruned to eliminate duplicates Z: 8 17.710 2.265 0.355 0.837 1.000 1.000 N 1.631 7 residues pruned to eliminate duplicates Z: 6 2.203 1.845 0.687 0.290 0.400 0.200 N 1.002 Z: 9 4.149 1.786 -0.019 0.405 0.750 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 12 17.664 1.888 0.529 0.874 1.000 0.727 CB 1.343 11 residues pruned to eliminate duplicates Z: 11 7.037 1.803 0.901 0.733 0.800 0.600 CB 0.658 11 residues pruned to eliminate duplicates Z: 7 3.859 1.450 0.433 0.346 0.833 0.500 C 1.075 Z: 8 9.032 1.802 0.514 0.477 0.857 0.429 CA 1.494 Z: 7 8.957 1.832 0.370 0.845 0.833 0.667 CA 1.300 Z: 6 13.736 1.991 0.557 0.858 1.000 1.000 CB 1.459 7 residues pruned to eliminate duplicates Z: 7 4.482 1.462 0.823 0.634 0.667 0.500 CB 0.909 Z: 7 3.870 1.736 0.088 0.299 1.000 0.500 CA 1.046 Z: 6 6.497 1.860 0.822 0.257 0.800 0.400 CB 1.417 Z: 6 5.416 1.625 0.501 0.535 1.000 0.400 CB 0.959 Z: 8 11.711 2.032 0.274 0.807 1.000 0.429 CB 1.309 8 residues pruned to eliminate duplicates Z: 7 9.173 1.549 0.570 0.764 1.000 0.833 CB 1.218 8 residues pruned to eliminate duplicates Z: 10 6.046 1.638 0.556 0.306 0.778 0.222 CB 1.261 Z: 15 6.501 1.948 0.189 0.472 0.929 0.714 CB 0.832 Z: 8 13.716 2.074 0.518 0.547 0.857 0.714 C 1.835 12 residues pruned to eliminate duplicates Z: 7 10.679 2.385 0.048 0.459 1.000 0.500 N 1.819 7 residues pruned to eliminate duplicates Z: 8 14.160 2.088 1.019 0.873 0.857 0.714 CB 1.079 8 residues pruned to eliminate duplicates Z: 15 5.889 1.591 0.321 0.228 0.786 0.429 N 1.310 Z: 15 7.483 1.916 0.201 0.432 0.786 0.500 CB 1.187 13 residues pruned to eliminate duplicates Z: 7 3.301 1.865 0.336 0.276 0.667 0.500 CB 1.044 9 residues pruned to eliminate duplicates Z: 6 4.081 1.299 1.506 0.564 0.600 0.600 N 0.878 5 residues pruned to eliminate duplicates Z: 6 4.245 1.829 0.312 0.282 0.800 0.400 CB 1.264 Z: 6 2.220 1.549 -0.076 0.641 0.800 0.600 N 0.760 Z: 6 4.626 1.397 0.128 0.556 1.000 0.800 O 1.243 6 1.541 1.253 0.067 0.401 0.800 0.400 N 0.714 ? Z: 10 10.281 1.894 0.438 0.767 0.889 0.556 CB 1.117 8 residues pruned to eliminate duplicates Z: 9 9.237 1.810 0.547 0.763 0.875 0.500 CB 1.055 19 residues pruned to eliminate duplicates Z: 7 5.001 2.146 0.218 0.376 0.833 0.667 CB 1.069 7 residues pruned to eliminate duplicates 7 1.563 1.192 0.392 0.277 0.833 0.333 CB 0.594 ? Z: 8 8.750 1.569 0.942 0.771 1.000 1.000 CA 0.855 6 1.673 1.134 0.355 0.363 0.800 0.400 O 0.705 ? Z: 6 2.647 1.565 0.599 0.291 0.600 0.400 O 0.997 Z: 11 11.679 1.935 0.413 0.835 0.800 0.700 CB 1.265 10 residues pruned to eliminate duplicates Z: 7 2.261 1.498 -0.226 0.474 0.833 0.833 CB 0.982 Z: 10 8.441 1.868 0.398 0.910 1.000 1.000 CB 0.764 Z: 8 3.478 1.656 0.525 0.369 0.714 0.429 CB 0.838 Z: 15 7.673 1.534 0.648 0.329 0.857 0.286 CB 1.142 16 residues pruned to eliminate duplicates Z: 6 12.889 1.833 0.636 0.878 1.000 1.000 CA 1.396 5 residues pruned to eliminate duplicates Z: 6 2.831 2.157 0.288 0.856 1.000 0.800 CB 0.336 Z: 6 2.276 1.709 0.409 0.430 0.800 0.600 CB 0.568 Z: 7 5.637 2.013 0.335 0.369 0.667 0.667 CA 1.478 Z: 9 2.649 1.199 0.191 0.434 0.875 0.375 CB 0.803 Z: 7 5.989 1.586 0.526 0.585 1.000 0.500 CB 0.932 Z: 9 11.120 1.962 0.474 0.504 1.000 0.750 N 1.354 9 residues pruned to eliminate duplicates Z: 9 5.032 1.528 0.401 0.315 0.750 0.625 C 1.359 Z: 9 4.367 1.833 0.024 0.436 0.750 0.250 CB 1.171 Z: 6 5.235 1.641 0.543 0.667 0.800 0.800 O 0.990 7 residues pruned to eliminate duplicates Z: 7 3.823 1.497 0.298 0.358 0.833 0.333 CB 1.123 Z: 19 20.300 2.009 0.416 0.828 0.944 0.556 CB 1.342 19 residues pruned to eliminate duplicates Z: 6 3.723 1.781 0.687 0.611 0.800 0.800 CA 0.624 Z: 8 4.086 1.733 0.776 0.318 0.571 0.286 CB 1.074 Z: 10 5.627 1.513 0.216 0.418 0.889 0.444 CB 1.250 Z: 8 4.502 1.596 0.043 0.358 1.000 0.714 CB 1.191 Z: 8 5.556 1.785 -0.032 0.411 1.000 0.429 CB 1.334 Z: 13 17.836 2.005 0.527 0.807 0.917 0.667 CB 1.403 13 residues pruned to eliminate duplicates Z: 6 2.393 1.571 -0.023 0.378 0.600 0.400 O 1.324 6 residues pruned to eliminate duplicates Z: 6 3.451 1.375 0.401 0.294 1.000 0.800 CA 1.009 Z: 6 4.961 1.748 0.488 0.389 0.800 0.400 CA 1.199 Z: 9 5.493 1.846 0.256 0.331 0.750 0.625 CA 1.344 Z: 7 7.342 1.626 0.345 0.757 0.833 0.833 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 5.732 1.289 0.562 0.784 1.000 0.167 CB 0.906 Z: 8 3.531 1.511 0.480 0.442 0.571 0.429 N 1.109 6 residues pruned to eliminate duplicates Z: 7 4.462 1.630 0.653 0.508 0.833 0.500 CB 0.805 Z: 7 5.038 1.556 0.564 0.366 1.000 0.333 CB 0.976 7 residues pruned to eliminate duplicates Z: 7 6.346 1.933 -0.097 0.657 1.000 0.667 CB 1.284 Z: 7 5.684 1.621 0.617 0.440 0.667 0.500 O 1.412 7 residues pruned to eliminate duplicates Z: 6 5.462 2.063 0.195 0.573 0.800 0.400 CB 1.154 Z: 6 4.431 1.960 0.142 0.357 0.600 0.600 CB 1.723 6 residues pruned to eliminate duplicates Z: 7 2.256 1.451 0.502 0.309 0.667 0.167 N 0.783 Z: 8 5.162 1.468 0.307 0.564 0.857 0.429 CB 1.115 Z: 7 3.848 1.363 0.415 0.523 0.833 0.667 N 0.956 Z: 9 3.746 1.630 0.311 0.234 0.750 0.625 C 1.126 Z: 7 5.316 1.513 1.062 0.528 0.667 0.667 N 1.016 7 residues pruned to eliminate duplicates Z: 6 5.165 1.549 0.156 0.688 0.800 0.400 CB 1.356 Z: 6 11.966 2.040 0.566 0.816 1.000 0.800 CB 1.273 6 residues pruned to eliminate duplicates Z: 6 2.387 1.506 0.505 0.464 0.800 0.600 CB 0.610 Z: 10 9.791 1.684 0.416 0.568 0.889 0.667 CB 1.442 Z: 6 5.600 1.663 0.507 0.447 0.800 0.400 CB 1.319 Z: 6 2.749 1.479 0.557 0.428 0.800 0.400 CB 0.719 Z: 6 2.814 1.304 0.483 0.302 0.800 0.600 O 1.015 Z: 11 9.118 1.974 0.401 0.524 1.000 0.500 CB 1.018 9 residues pruned to eliminate duplicates Z: 6 3.364 1.244 0.578 0.637 0.800 0.600 O 0.843 Z: 8 4.182 1.953 0.562 0.181 0.857 0.143 N 0.887 Z: 8 4.437 1.729 0.355 0.580 0.714 0.429 CB 0.928 Z: 6 2.753 1.385 0.214 0.546 0.800 0.400 CB 0.875 7 1.538 1.317 0.525 0.249 0.500 0.500 CB 0.835 ? 8 1.924 1.397 0.090 0.214 0.714 0.571 CB 0.936 ? Z: 6 5.348 1.775 0.196 0.577 0.800 0.400 CB 1.309 6 residues pruned to eliminate duplicates Z: 9 2.100 1.766 0.533 0.092 0.625 0.375 CB 0.742 Z: 10 3.116 1.456 0.207 0.377 0.667 0.333 N 1.011 Z: 9 7.478 1.840 0.568 0.553 1.000 0.625 CB 0.871 9 residues pruned to eliminate duplicates Z: 6 5.555 1.681 0.106 0.652 1.000 1.000 N 1.160 Z: 7 7.628 1.642 0.681 0.772 0.833 0.667 CB 1.064 7 residues pruned to eliminate duplicates Z: 9 6.846 1.610 0.073 0.605 1.000 0.625 CB 1.268 Z: 9 2.264 1.663 0.392 0.334 0.375 0.375 N 1.105 Z: 11 6.374 1.628 0.492 0.244 0.800 0.500 CB 1.395 7 0.680 1.130 0.163 0.480 1.000 0.333 CB 0.216 ? Z: 10 6.107 2.083 0.113 0.424 1.000 0.556 CB 0.949 10 residues pruned to eliminate duplicates Z: 6 7.683 1.849 0.072 0.621 1.000 0.800 N 1.546 Z: 10 5.081 1.446 0.788 0.194 0.889 0.556 N 1.062 7 residues pruned to eliminate duplicates Z: 7 9.387 2.024 0.771 0.836 0.833 0.500 CB 0.960 7 residues pruned to eliminate duplicates Z: 9 6.178 1.715 0.304 0.641 0.875 0.375 CB 0.978 9 residues pruned to eliminate duplicates 8 1.258 1.242 0.323 0.110 0.571 0.286 CB 0.830 ? Z: 6 2.212 1.642 0.397 0.100 0.600 0.400 O 1.198 Z: 6 2.696 1.195 0.686 0.309 0.800 0.400 O 0.924 Z: 7 2.850 1.796 0.790 0.201 0.833 0.333 CB 0.620 Z: 6 2.750 1.129 0.305 0.552 1.000 0.400 CB 0.794 6 1.721 1.120 0.006 0.427 0.800 0.600 O 0.921 ? 6 1.275 1.238 0.215 0.294 0.800 0.400 N 0.597 ? Z: 7 2.833 1.436 0.375 0.246 0.833 0.333 N 0.942 Using tripeptides from previous cycle as seeds Z: 9 8.728 2.099 0.754 0.421 0.875 0.375 CB 1.040 18 residues pruned to eliminate duplicates Z: 6 4.946 1.886 0.607 0.296 0.800 0.400 CB 1.146 6 residues pruned to eliminate duplicates Z: 9 9.427 2.091 0.616 0.401 0.875 0.375 CB 1.252 9 residues pruned to eliminate duplicates Z: 7 4.749 1.573 0.499 0.460 0.833 0.333 CB 1.027 6 residues pruned to eliminate duplicates Z: 6 3.974 1.409 0.465 0.470 0.800 0.600 C 1.109 5 residues pruned to eliminate duplicates Z: 6 4.057 1.588 0.469 0.251 0.800 0.600 CA 1.294 Z: 6 4.326 1.624 0.370 0.278 1.000 0.400 CB 1.118 Z: 6 3.588 1.191 0.751 0.502 0.800 0.200 O 0.960 5 residues pruned to eliminate duplicates Z: 6 2.255 1.635 0.228 0.191 0.600 0.000 O 1.212 Z: 6 3.297 1.671 0.346 0.403 0.600 0.400 O 1.209 Z: 6 4.071 1.788 0.471 0.181 0.800 0.000 CA 1.272 6 residues pruned to eliminate duplicates Z: 9 19.966 2.347 0.307 0.730 1.000 0.625 N 1.871 12 residues pruned to eliminate duplicates Z: 8 5.786 1.566 0.167 0.544 1.000 0.429 N 1.147 8 residues pruned to eliminate duplicates Z: 11 14.643 2.050 0.383 0.591 0.900 0.600 CB 1.664 11 residues pruned to eliminate duplicates Z: 8 22.916 2.449 0.519 0.750 1.000 0.714 N 1.863 9 residues pruned to eliminate duplicates Z: 13 18.017 1.847 0.534 0.846 1.000 0.833 CB 1.364 12 residues pruned to eliminate duplicates Z: 12 17.217 1.900 0.554 0.893 0.909 0.727 CB 1.389 13 residues pruned to eliminate duplicates Z: 12 14.778 1.826 0.639 0.874 1.000 1.000 N 1.084 12 residues pruned to eliminate duplicates Z: 14 13.122 1.762 0.696 0.680 1.000 0.692 CB 1.033 14 residues pruned to eliminate duplicates Z: 10 15.385 2.095 0.400 0.758 1.000 0.667 N 1.389 10 residues pruned to eliminate duplicates Z: 11 18.718 2.020 0.799 0.778 0.900 0.600 CB 1.416 12 residues pruned to eliminate duplicates Z: 9 17.370 2.205 0.553 0.839 0.875 0.750 N 1.530 11 residues pruned to eliminate duplicates Z: 7 11.299 1.868 0.306 0.870 1.000 0.833 CA 1.380 7 residues pruned to eliminate duplicates Z: 7 8.594 1.870 0.401 0.559 1.000 0.500 CB 1.264 7 residues pruned to eliminate duplicates Z: 8 10.503 1.918 0.536 0.626 0.857 0.857 CB 1.397 8 residues pruned to eliminate duplicates Z: 7 12.348 1.892 0.607 0.716 1.000 0.667 CB 1.364 7 residues pruned to eliminate duplicates Z: 9 4.841 1.565 0.585 0.453 0.750 0.500 CB 0.965 9 residues pruned to eliminate duplicates Z: 8 10.081 1.814 0.862 0.602 0.857 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 6 3.370 1.788 0.645 0.393 0.400 0.200 N 1.436 6 residues pruned to eliminate duplicates Z: 16 8.708 1.787 0.467 0.409 0.867 0.267 CB 1.090 10 residues pruned to eliminate duplicates Z: 8 2.317 1.636 0.850 0.484 0.286 0.143 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 9.073 1.912 0.591 0.788 0.750 0.500 CB 1.092 9 residues pruned to eliminate duplicates Z: 9 9.930 1.956 0.622 0.379 0.875 0.375 CB 1.439 Z: 6 3.674 1.350 0.772 0.350 1.000 0.800 N 0.808 Z: 6 6.147 1.644 0.815 0.488 0.800 0.200 O 1.166 5 residues pruned to eliminate duplicates Z: 8 13.264 2.028 0.822 0.612 0.857 0.429 CB 1.423 8 residues pruned to eliminate duplicates Z: 10 10.435 2.026 0.796 0.569 0.778 0.444 CB 1.150 10 residues pruned to eliminate duplicates Z: 17 16.232 2.103 0.576 0.457 0.812 0.375 CB 1.575 16 residues pruned to eliminate duplicates Z: 11 20.548 1.897 0.956 0.747 1.000 0.600 CB 1.405 9 residues pruned to eliminate duplicates Z: 9 24.246 2.112 0.725 0.865 1.000 0.875 CB 1.725 11 residues pruned to eliminate duplicates Z: 10 17.102 1.970 0.515 0.806 0.889 0.667 CB 1.646 10 residues pruned to eliminate duplicates Z: 11 15.920 2.064 0.710 0.678 0.900 0.700 CB 1.345 11 residues pruned to eliminate duplicates Z: 11 18.734 2.054 0.724 0.699 0.900 0.700 CB 1.550 11 residues pruned to eliminate duplicates Z: 9 6.502 1.970 0.170 0.429 0.750 0.500 CB 1.432 9 residues pruned to eliminate duplicates Z: 9 5.983 1.932 0.093 0.505 0.750 0.500 CB 1.330 6 residues pruned to eliminate duplicates Z: 7 6.395 1.940 -0.104 0.712 1.000 0.833 CB 1.239 7 residues pruned to eliminate duplicates Z: 7 6.361 1.968 0.197 0.519 1.000 0.833 CB 1.082 7 residues pruned to eliminate duplicates Z: 10 5.989 1.776 0.289 0.449 0.778 0.444 CB 1.181 10 residues pruned to eliminate duplicates Z: 11 4.083 1.635 -0.004 0.590 1.000 0.500 CB 0.727 11 residues pruned to eliminate duplicates Z: 8 7.591 1.907 0.240 0.595 0.857 0.714 CB 1.292 8 residues pruned to eliminate duplicates Z: 7 4.546 1.789 0.394 0.409 0.667 0.667 N 1.228 7 residues pruned to eliminate duplicates Z: 8 7.513 1.849 0.472 0.384 0.857 0.571 N 1.377 6 residues pruned to eliminate duplicates Z: 8 7.541 1.318 0.548 0.768 1.000 0.857 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 5.273 1.477 0.425 0.491 1.000 0.500 CB 1.032 6 residues pruned to eliminate duplicates Z: 8 6.975 1.428 0.781 0.549 1.000 0.571 CB 0.989 8 residues pruned to eliminate duplicates Z: 6 4.703 2.112 0.115 0.586 0.800 0.800 CB 1.027 6 residues pruned to eliminate duplicates Z: 10 8.486 1.962 0.608 0.687 0.889 0.556 CB 0.850 17 residues pruned to eliminate duplicates Z: 6 4.496 2.071 0.226 0.514 0.600 0.200 CB 1.301 6 residues pruned to eliminate duplicates Z: 10 8.618 1.777 0.551 0.658 0.889 0.444 CB 1.013 10 residues pruned to eliminate duplicates Z: 11 9.319 1.890 0.407 0.701 0.800 0.700 CB 1.153 11 residues pruned to eliminate duplicates Z: 11 10.079 1.887 0.579 0.722 0.800 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 10 4.919 1.690 0.616 0.303 0.667 0.333 N 1.122 Z: 7 5.157 1.568 0.501 0.362 0.833 0.167 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 4.958 1.773 0.403 0.275 1.000 0.400 N 1.150 6 residues pruned to eliminate duplicates Z: 7 4.803 1.911 0.274 0.369 0.667 0.333 N 1.391 8 residues pruned to eliminate duplicates Z: 7 5.967 1.572 0.719 0.508 0.833 0.667 N 1.073 Z: 6 3.424 1.694 0.615 0.274 0.600 0.200 CB 1.205 15 residues pruned to eliminate duplicates Z: 7 5.758 1.878 0.034 0.539 1.000 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 9 4.190 1.747 0.160 0.388 0.750 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 8 7.893 1.693 0.163 0.573 1.000 0.429 CB 1.413 8 residues pruned to eliminate duplicates Z: 7 9.469 2.236 0.452 0.353 0.833 0.167 CB 1.675 Z: 10 11.977 2.243 0.475 0.243 0.889 0.222 N 1.827 29 residues pruned to eliminate duplicates Z: 7 6.732 1.825 0.644 0.316 0.833 0.167 N 1.346 Z: 9 5.010 1.503 0.717 0.387 0.750 0.375 O 1.031 16 residues pruned to eliminate duplicates Z: 11 6.572 1.914 0.513 0.083 0.800 0.200 CB 1.537 12 residues pruned to eliminate duplicates Z: 8 4.043 2.062 0.886 0.229 0.571 0.429 N 0.943 8 residues pruned to eliminate duplicates Z: 8 7.413 2.245 0.360 0.216 0.714 0.714 N 1.793 7 residues pruned to eliminate duplicates Z: 11 5.175 1.306 0.632 0.571 0.900 0.700 N 0.797 Z: 6 4.311 1.634 0.246 0.466 1.000 0.600 N 0.980 5 residues pruned to eliminate duplicates Z: 19 20.384 2.031 0.510 0.609 0.944 0.611 N 1.496 31 residues pruned to eliminate duplicates Z: 10 4.025 1.939 -0.092 0.363 0.778 0.556 CB 1.135 14 residues pruned to eliminate duplicates Z: 9 9.791 1.809 0.664 0.817 0.875 0.500 CB 0.998 9 residues pruned to eliminate duplicates Z: 10 12.600 1.792 0.364 0.848 1.000 0.667 CB 1.275 10 residues pruned to eliminate duplicates Z: 12 15.267 2.030 0.422 0.585 0.909 0.545 CB 1.616 22 residues pruned to eliminate duplicates Z: 14 10.910 1.846 0.518 0.532 0.923 0.615 CB 1.132 13 residues pruned to eliminate duplicates Z: 13 13.594 2.005 0.567 0.550 0.833 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 13 9.447 1.913 0.488 0.423 0.750 0.583 CB 1.383 13 residues pruned to eliminate duplicates Z: 9 7.933 2.043 0.475 0.368 0.750 0.625 CB 1.429 9 residues pruned to eliminate duplicates Z: 11 12.978 2.050 0.512 0.461 0.900 0.400 CB 1.531 11 residues pruned to eliminate duplicates Z: 9 9.351 2.118 0.696 0.369 0.750 0.500 CB 1.412 9 residues pruned to eliminate duplicates Z: 10 8.444 1.840 0.623 0.308 0.889 0.333 CB 1.312 9 residues pruned to eliminate duplicates Z: 13 24.146 2.045 0.836 0.785 1.000 0.667 CB 1.445 13 residues pruned to eliminate duplicates Z: 12 18.861 2.062 0.669 0.810 1.000 0.818 CB 1.261 12 residues pruned to eliminate duplicates Z: 13 16.888 1.922 0.801 0.685 0.917 0.500 CB 1.296 13 residues pruned to eliminate duplicates Z: 13 18.350 2.009 0.835 0.665 0.917 0.417 CB 1.345 13 residues pruned to eliminate duplicates Z: 13 18.534 1.921 0.748 0.690 1.000 0.500 CB 1.338 13 residues pruned to eliminate duplicates Z: 10 17.173 2.096 0.844 0.795 1.000 0.667 CB 1.143 10 residues pruned to eliminate duplicates Z: 15 18.363 1.914 0.798 0.602 0.929 0.571 CB 1.394 15 residues pruned to eliminate duplicates Z: 7 16.664 2.165 1.012 0.770 0.833 0.667 CB 1.476 7 residues pruned to eliminate duplicates Z: 20 12.597 1.833 0.388 0.608 1.000 0.474 CB 1.025 20 residues pruned to eliminate duplicates Z: 14 13.205 1.988 0.550 0.634 0.846 0.615 CB 1.238 14 residues pruned to eliminate duplicates Z: 14 14.009 1.976 0.359 0.539 0.923 0.462 CB 1.510 14 residues pruned to eliminate duplicates Z: 12 19.260 2.153 0.538 0.716 0.909 0.636 CB 1.587 12 residues pruned to eliminate duplicates Z: 11 20.198 2.303 0.352 0.819 0.900 0.800 N 1.728 11 residues pruned to eliminate duplicates Z: 14 28.665 2.120 0.689 0.843 1.000 0.769 CB 1.653 17 residues pruned to eliminate duplicates Z: 13 37.278 2.248 0.774 0.877 1.000 0.750 CB 1.959 13 residues pruned to eliminate duplicates Z: 17 30.206 2.218 0.684 0.898 0.812 0.688 CB 1.781 17 residues pruned to eliminate duplicates Z: 13 19.251 2.169 0.642 0.646 0.917 0.583 CB 1.484 13 residues pruned to eliminate duplicates Z: 16 18.249 2.136 0.685 0.586 0.800 0.600 CB 1.506 16 residues pruned to eliminate duplicates Z: 18 33.638 2.182 0.726 0.898 1.000 0.765 CB 1.549 13 residues pruned to eliminate duplicates Z: 16 26.320 2.205 0.777 0.825 0.933 0.600 CB 1.404 16 residues pruned to eliminate duplicates Z: 18 20.977 1.952 0.759 0.710 0.824 0.588 CB 1.486 18 residues pruned to eliminate duplicates Z: 17 38.766 2.247 1.035 0.866 0.938 0.500 CB 1.655 18 residues pruned to eliminate duplicates Z: 20 30.447 2.066 0.949 0.859 0.842 0.526 CB 1.516 18 residues pruned to eliminate duplicates Z: 19 31.937 2.151 0.734 0.835 1.000 0.667 CB 1.511 19 residues pruned to eliminate duplicates Z: 20 30.090 2.092 0.814 0.797 1.000 0.579 CB 1.403 20 residues pruned to eliminate duplicates Z: 7 10.831 2.117 0.903 0.465 0.833 0.500 CA 1.366 7 residues pruned to eliminate duplicates Z: 9 13.153 2.252 0.176 0.751 1.000 0.750 CB 1.404 15 residues pruned to eliminate duplicates Z: 8 12.721 2.335 0.226 0.676 1.000 0.714 CB 1.429 8 residues pruned to eliminate duplicates Z: 7 7.951 2.267 0.070 0.674 0.833 0.833 CB 1.367 7 residues pruned to eliminate duplicates Z: 9 8.161 2.247 0.037 0.731 0.750 0.750 CB 1.341 9 residues pruned to eliminate duplicates Z: 8 11.802 2.262 0.077 0.709 1.000 0.571 CB 1.515 8 residues pruned to eliminate duplicates Z: 9 9.997 2.252 0.076 0.696 0.875 0.500 CB 1.393 9 residues pruned to eliminate duplicates Z: 7 7.347 2.133 0.309 0.784 0.833 0.333 CB 1.003 7 residues pruned to eliminate duplicates Z: 22 10.893 1.938 0.190 0.385 0.810 0.571 CB 1.438 20 residues pruned to eliminate duplicates Z: 6 4.532 1.883 0.482 0.320 0.800 0.200 N 1.106 6 1.278 1.284 0.248 0.394 0.800 0.400 O 0.499 ? Z: 6 7.153 1.857 0.244 0.735 0.800 0.200 CB 1.401 Z: 7 5.433 1.438 0.552 0.775 0.833 0.500 CB 0.936 5 residues pruned to eliminate duplicates Z: 6 4.980 1.483 0.640 0.435 1.000 0.200 CA 0.979 Z: 6 2.852 1.561 0.264 0.411 0.600 0.400 CB 1.183 5 residues pruned to eliminate duplicates Z: 6 2.029 1.579 -0.066 0.252 0.800 0.800 CB 1.022 Z: 6 3.943 1.817 0.606 0.128 0.800 0.000 CB 1.203 6 residues pruned to eliminate duplicates 272 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 17 D: 10 E: 10 F: 6 G: 6 H: 6 I: 10 J: 7 K: 8 L: 9 M: 7 N: 9 O: 19 P: 10 Q: 10 R: 9 S: 6 T: 9 U: 9 V: 14 W: 14 X: 19 Y: 9 Z: 11 Z: 8 Z: 7 CC for partial structure against native data = 12.98 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.591, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.680, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.720, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.708, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.696, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.691, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.682, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3357 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 671 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 18.720 2.085 0.325 0.906 1.000 1.000 CB 1.524 B: 12 18.656 1.945 0.500 0.856 0.909 0.818 N 1.564 12 residues pruned to eliminate duplicates C: 10 9.192 1.831 0.407 0.790 1.000 0.778 CB 0.922 D: 15 22.574 2.049 0.780 0.862 0.857 0.786 CB 1.418 E: 18 25.707 2.112 0.858 0.841 0.941 0.529 CB 1.259 15 residues pruned to eliminate duplicates F: 9 6.519 1.778 0.037 0.788 1.000 0.625 CB 0.971 9 residues pruned to eliminate duplicates G: 11 17.729 2.077 0.459 0.817 1.000 0.600 CB 1.405 10 residues pruned to eliminate duplicates H: 9 11.569 2.095 0.242 0.736 0.875 0.625 CB 1.453 9 residues pruned to eliminate duplicates I: 9 9.988 1.546 0.535 0.823 1.000 0.625 CB 1.124 J: 16 8.958 1.814 0.500 0.457 0.867 0.533 CB 1.025 K: 12 17.335 1.920 0.425 0.897 1.000 0.909 N 1.368 12 residues pruned to eliminate duplicates L: 9 4.103 2.027 0.315 0.270 0.500 0.250 CB 1.413 M: 6 5.704 1.913 0.122 0.813 1.000 0.400 CB 0.905 7 residues pruned to eliminate duplicates N: 9 8.697 2.095 0.252 0.856 1.000 1.000 CB 0.864 10 residues pruned to eliminate duplicates O: 9 6.060 1.729 0.111 0.429 0.875 0.500 N 1.372 P: 12 22.116 2.087 0.619 0.766 0.909 0.455 CB 1.715 12 residues pruned to eliminate duplicates Q: 12 32.826 2.271 1.060 0.903 1.000 0.455 CB 1.507 18 residues pruned to eliminate duplicates R: 14 28.621 2.086 0.740 0.881 1.000 0.846 N 1.584 12 residues pruned to eliminate duplicates S: 14 24.226 2.097 0.519 0.841 0.923 0.769 CB 1.704 14 residues pruned to eliminate duplicates T: 14 11.101 1.858 0.283 0.551 1.000 0.615 CB 1.230 15 residues pruned to eliminate duplicates U: 6 7.500 1.419 1.066 0.821 0.800 0.600 O 1.083 8 residues pruned to eliminate duplicates V: 10 12.914 2.097 0.149 0.653 0.889 0.556 N 1.744 W: 6 10.240 1.991 0.443 0.707 1.000 1.000 CB 1.320 X: 8 4.170 2.062 0.008 0.763 0.857 0.429 CB 0.701 Y: 6 10.203 1.946 0.685 0.717 1.000 0.600 CB 1.143 Z: 7 7.331 1.738 0.661 0.470 0.833 0.667 N 1.283 Z: 7 2.428 1.563 0.630 0.287 0.667 0.333 CB 0.742 Z: 7 3.828 1.864 0.353 0.248 0.833 0.167 CB 0.993 7 residues pruned to eliminate duplicates Z: 12 33.261 2.178 0.931 0.899 1.000 0.818 CB 1.704 14 residues pruned to eliminate duplicates Z: 7 8.460 1.914 0.429 0.852 0.833 0.833 CB 1.121 7 residues pruned to eliminate duplicates Z: 9 15.274 2.108 0.417 0.687 1.000 0.500 CB 1.523 10 residues pruned to eliminate duplicates Z: 10 7.366 1.677 0.510 0.830 1.000 0.667 CB 0.729 Z: 9 4.318 1.753 0.615 0.877 0.750 0.625 CB 0.522 8 residues pruned to eliminate duplicates Z: 12 21.236 1.867 0.875 0.908 1.000 0.818 CB 1.300 12 residues pruned to eliminate duplicates Z: 6 17.966 2.122 0.727 0.877 1.000 1.000 CA 1.592 Z: 6 4.171 1.632 0.402 0.526 0.600 0.600 CB 1.325 Z: 15 27.842 2.148 0.668 0.845 1.000 0.857 N 1.544 12 residues pruned to eliminate duplicates Z: 19 30.729 2.095 1.041 0.894 1.000 0.667 CB 1.215 15 residues pruned to eliminate duplicates Z: 11 13.683 1.724 0.798 0.767 0.900 0.500 CB 1.225 10 residues pruned to eliminate duplicates Z: 7 7.167 1.782 0.303 0.667 0.833 0.667 CB 1.296 Z: 7 7.490 1.896 0.286 0.501 1.000 0.333 CB 1.252 6 residues pruned to eliminate duplicates Z: 17 22.181 1.926 0.604 0.673 0.938 0.812 CB 1.632 16 residues pruned to eliminate duplicates Z: 8 3.276 1.777 0.782 0.269 0.429 0.286 CB 1.186 Z: 6 4.049 1.506 0.546 0.416 0.800 0.400 N 1.062 Z: 11 7.098 1.858 0.560 0.545 0.800 0.500 CB 0.926 Z: 6 4.156 1.499 0.816 0.465 0.600 0.600 CB 1.179 Z: 8 5.959 1.420 0.605 0.694 1.000 0.571 CB 0.828 Z: 7 4.019 1.856 -0.177 0.412 1.000 0.333 CB 1.177 Z: 8 4.887 1.749 0.706 0.380 0.857 0.571 CB 0.820 6 residues pruned to eliminate duplicates Z: 7 4.104 1.742 0.647 0.476 0.667 0.333 CB 0.897 7 residues pruned to eliminate duplicates Z: 7 15.554 2.015 0.938 0.852 1.000 1.000 CB 1.203 8 residues pruned to eliminate duplicates Z: 9 6.616 1.812 0.336 0.822 0.750 0.750 CB 0.974 8 residues pruned to eliminate duplicates Z: 17 24.706 2.003 0.967 0.803 0.938 0.625 CB 1.283 20 residues pruned to eliminate duplicates 6 1.111 1.545 1.031 0.365 0.400 0.400 CB 0.457 ? Z: 6 2.021 1.566 0.336 0.499 0.800 0.600 CB 0.541 Z: 7 12.263 2.134 0.579 0.766 1.000 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 3.059 1.710 -0.036 0.440 0.800 0.600 CB 1.104 Z: 9 3.901 1.453 0.346 0.312 0.750 0.500 C 1.158 Z: 7 7.104 2.075 0.263 0.839 1.000 0.667 CB 0.826 Z: 19 17.852 1.866 0.751 0.545 0.778 0.556 N 1.583 19 residues pruned to eliminate duplicates Z: 14 11.088 1.817 0.515 0.501 0.923 0.538 CB 1.209 Z: 8 3.414 1.686 0.093 0.404 0.714 0.429 CB 1.085 8 residues pruned to eliminate duplicates Z: 8 10.264 1.917 0.580 0.835 1.000 0.714 CB 0.959 6 residues pruned to eliminate duplicates Z: 10 10.906 1.880 0.704 0.628 0.889 0.556 CB 1.132 24 residues pruned to eliminate duplicates Z: 6 5.947 1.704 1.569 0.471 0.600 0.400 C 1.043 Z: 10 5.696 1.696 0.184 0.597 0.667 0.556 CB 1.293 Z: 6 4.201 1.936 0.250 0.719 1.000 1.000 CB 0.637 Z: 12 5.526 1.557 0.676 0.371 0.909 0.455 CB 0.806 7 residues pruned to eliminate duplicates Z: 7 9.966 1.768 0.401 0.601 1.000 0.833 CA 1.491 7 residues pruned to eliminate duplicates Z: 7 4.143 1.566 0.284 0.475 0.667 0.333 CB 1.293 Z: 10 7.972 1.665 0.281 0.532 1.000 0.444 N 1.208 Z: 6 4.170 1.570 0.505 0.827 1.000 1.000 CB 0.595 Z: 10 3.432 1.311 0.785 0.557 0.778 0.444 CB 0.595 Z: 11 8.505 1.947 0.364 0.868 1.000 0.700 CB 0.740 7 residues pruned to eliminate duplicates Z: 6 3.383 1.647 0.438 0.428 0.600 0.600 CB 1.147 Z: 6 5.992 1.721 0.116 0.791 1.000 0.800 CB 1.081 6 residues pruned to eliminate duplicates Z: 16 7.078 1.797 0.192 0.552 0.800 0.467 CB 1.014 Z: 6 12.688 1.939 0.974 0.849 1.000 0.400 CB 1.099 5 residues pruned to eliminate duplicates 6 1.124 1.736 0.964 0.583 0.600 0.600 CB 0.227 ? Z: 6 2.142 1.086 0.110 0.846 1.000 1.000 O 0.591 Z: 8 3.201 1.746 -0.054 0.442 0.571 0.286 N 1.360 8 residues pruned to eliminate duplicates Z: 10 11.512 2.036 0.353 0.722 1.000 0.667 CB 1.140 10 residues pruned to eliminate duplicates Z: 17 21.187 2.137 0.705 0.789 0.812 0.375 CB 1.388 18 residues pruned to eliminate duplicates Z: 7 4.141 1.759 0.086 0.346 0.833 0.333 N 1.255 Z: 7 5.523 1.734 0.456 0.373 0.667 0.333 CA 1.534 Z: 9 2.036 1.443 0.377 0.262 0.625 0.500 CB 0.760 6 1.919 1.242 0.334 0.293 0.800 0.400 N 0.816 ? Z: 6 11.962 2.036 0.351 0.886 1.000 0.800 CB 1.404 6 residues pruned to eliminate duplicates Z: 12 3.865 1.536 0.312 0.221 0.818 0.636 CB 0.980 Z: 10 12.053 2.063 0.298 0.756 0.889 0.778 CB 1.344 10 residues pruned to eliminate duplicates Z: 9 6.118 1.694 0.561 0.604 0.875 0.625 CB 0.847 9 residues pruned to eliminate duplicates Z: 10 6.628 1.408 0.849 0.478 0.778 0.444 CA 1.116 10 residues pruned to eliminate duplicates Z: 6 3.658 1.431 0.359 0.590 0.800 0.400 CA 0.965 Z: 7 3.519 1.809 -0.065 0.236 0.833 0.333 CB 1.385 7 residues pruned to eliminate duplicates Z: 8 9.305 1.655 0.421 0.771 1.000 0.714 CA 1.176 8 residues pruned to eliminate duplicates 7 1.461 1.538 0.320 0.242 0.500 0.333 CB 0.793 ? Z: 6 3.208 1.545 -0.093 0.533 1.000 0.600 CB 0.991 Z: 8 2.635 1.456 0.191 0.268 0.714 0.571 CB 1.046 Z: 7 2.371 1.283 0.426 0.364 0.833 0.667 CB 0.735 Z: 6 3.722 1.439 0.532 0.366 1.000 0.600 N 0.873 Z: 7 3.758 1.653 0.540 0.486 0.667 0.500 N 0.916 Z: 7 3.650 1.337 0.312 0.438 1.000 0.667 CB 0.905 Z: 8 3.184 1.459 0.210 0.611 0.714 0.429 CB 0.859 8 residues pruned to eliminate duplicates Z: 8 14.183 1.924 0.981 0.581 1.000 0.857 CB 1.301 8 residues pruned to eliminate duplicates Z: 11 2.257 1.260 0.589 0.217 0.500 0.200 N 0.994 Z: 7 5.078 1.669 0.689 0.233 0.833 0.500 N 1.204 7 residues pruned to eliminate duplicates Z: 6 4.150 1.900 0.438 0.693 1.000 0.600 CB 0.569 6 residues pruned to eliminate duplicates 6 1.281 1.198 0.073 0.388 0.600 0.400 O 0.835 ? Z: 16 5.740 1.698 0.398 0.331 0.733 0.467 CB 1.024 16 residues pruned to eliminate duplicates Z: 8 3.246 1.548 0.532 0.406 0.714 0.143 CB 0.799 Z: 6 6.716 1.771 0.972 0.284 0.800 0.600 CB 1.372 Z: 6 3.658 1.343 0.424 0.392 0.800 0.600 CB 1.198 Z: 10 4.554 1.457 0.149 0.447 0.889 0.333 O 1.077 10 residues pruned to eliminate duplicates 7 1.216 1.244 0.385 0.195 0.500 0.500 CB 0.829 ? 7 1.709 1.314 0.583 0.354 0.667 0.667 CB 0.589 ? Z: 6 4.420 1.644 0.195 0.570 0.800 0.400 O 1.174 Z: 6 4.846 1.569 -0.002 0.687 1.000 0.400 O 1.166 Z: 6 4.771 1.650 0.067 0.697 0.800 0.800 O 1.266 6 residues pruned to eliminate duplicates Z: 6 3.491 1.401 0.068 0.466 1.000 0.600 CB 1.080 Z: 8 4.115 1.676 0.350 0.288 0.714 0.429 CB 1.222 Z: 8 3.432 1.484 0.581 0.448 0.857 0.571 CB 0.680 Z: 12 4.192 1.515 0.501 0.387 0.727 0.455 CB 0.861 Z: 15 10.544 1.839 0.288 0.512 0.929 0.571 CB 1.265 15 residues pruned to eliminate duplicates Z: 9 5.393 1.857 0.441 0.373 0.625 0.375 N 1.306 Z: 9 5.076 1.725 0.236 0.459 0.875 0.625 CB 1.004 6 1.904 1.284 0.686 0.391 0.600 0.400 CB 0.735 ? Z: 6 3.778 1.723 0.173 0.294 0.800 0.400 CB 1.316 7 residues pruned to eliminate duplicates Z: 6 2.507 1.385 1.308 0.507 0.600 0.400 CB 0.581 Z: 15 12.039 1.864 0.916 0.405 0.643 0.571 CB 1.549 15 residues pruned to eliminate duplicates Z: 12 10.924 1.911 0.344 0.583 0.909 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 7 3.129 1.269 0.242 0.409 0.833 0.500 CB 1.070 Z: 6 2.776 1.322 0.433 0.517 0.800 0.600 CB 0.805 Z: 7 2.382 1.259 0.478 0.474 0.833 0.333 CB 0.644 Z: 8 2.756 1.944 0.342 0.071 0.571 0.429 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 3.476 1.928 0.416 0.233 0.600 0.400 CB 1.294 Z: 8 5.951 1.848 0.488 0.850 1.000 1.000 CB 0.606 8 residues pruned to eliminate duplicates Z: 6 4.869 1.326 0.358 0.794 1.000 0.600 N 0.934 Z: 7 3.964 1.293 0.159 0.637 1.000 0.667 C 0.950 Z: 8 12.105 1.909 0.875 0.885 0.857 0.714 CB 1.077 8 residues pruned to eliminate duplicates Z: 11 8.442 1.773 0.123 0.625 0.900 0.600 CB 1.323 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.443 1.573 -0.005 0.348 1.000 0.600 CB 0.823 Z: 6 4.110 1.631 0.176 0.441 0.800 0.600 O 1.272 Z: 9 6.477 1.704 0.129 0.629 0.750 0.500 O 1.405 16 residues pruned to eliminate duplicates Z: 6 2.987 1.734 0.757 0.445 0.600 0.200 CB 0.773 Z: 6 3.799 1.855 0.944 0.311 0.800 0.600 CB 0.726 11 residues pruned to eliminate duplicates Z: 7 4.812 1.764 0.613 0.767 1.000 0.833 CB 0.545 7 residues pruned to eliminate duplicates Z: 7 7.251 1.752 0.932 0.765 1.000 0.833 CB 0.691 7 residues pruned to eliminate duplicates Z: 7 4.926 1.592 0.588 0.757 0.833 0.667 CB 0.760 7 residues pruned to eliminate duplicates Z: 13 6.815 1.722 0.108 0.442 0.833 0.417 O 1.313 11 residues pruned to eliminate duplicates Z: 6 2.492 1.381 0.427 0.189 0.800 0.400 O 1.025 4 residues pruned to eliminate duplicates Z: 6 2.621 1.424 0.216 0.464 0.800 0.200 O 0.878 Z: 6 4.164 1.807 0.227 0.286 0.800 0.400 CB 1.336 Z: 6 2.474 1.545 0.686 0.220 0.600 0.200 CA 0.984 6 residues pruned to eliminate duplicates Z: 11 12.244 1.973 0.307 0.595 0.900 0.600 CB 1.524 11 residues pruned to eliminate duplicates Z: 11 8.566 2.080 0.287 0.533 0.800 0.600 CB 1.224 11 residues pruned to eliminate duplicates Z: 11 14.768 2.075 0.400 0.613 0.900 0.500 CB 1.605 11 residues pruned to eliminate duplicates Z: 8 22.657 2.387 0.617 0.730 1.000 0.571 CB 1.804 8 residues pruned to eliminate duplicates Z: 14 12.104 1.991 0.418 0.533 0.846 0.615 CB 1.361 14 residues pruned to eliminate duplicates Z: 11 16.799 2.188 0.382 0.735 1.000 0.700 CB 1.423 11 residues pruned to eliminate duplicates Z: 15 12.415 1.947 0.386 0.591 0.857 0.714 CB 1.314 15 residues pruned to eliminate duplicates Z: 12 19.041 2.195 0.501 0.675 1.000 0.636 CB 1.484 12 residues pruned to eliminate duplicates Z: 19 14.496 1.960 0.464 0.574 0.778 0.389 CB 1.425 19 residues pruned to eliminate duplicates Z: 13 15.519 2.081 0.591 0.597 0.833 0.583 CB 1.480 13 residues pruned to eliminate duplicates Z: 10 19.591 2.221 0.637 0.741 0.889 0.778 CB 1.628 10 residues pruned to eliminate duplicates Z: 7 7.997 2.062 0.794 0.592 0.500 0.333 N 1.617 7 residues pruned to eliminate duplicates Z: 10 7.142 1.802 0.396 0.562 0.778 0.778 CB 1.146 19 residues pruned to eliminate duplicates Z: 8 11.161 1.974 0.488 0.638 0.857 0.857 CB 1.472 8 residues pruned to eliminate duplicates Z: 8 11.517 1.903 0.631 0.691 0.857 0.714 CB 1.373 8 residues pruned to eliminate duplicates 6 1.351 1.205 0.651 0.100 0.800 0.400 CB 0.633 ? Z: 7 5.133 1.724 0.603 0.340 0.667 0.333 CB 1.354 6 residues pruned to eliminate duplicates Z: 6 9.288 1.897 0.687 0.456 1.000 0.600 N 1.358 7 residues pruned to eliminate duplicates Z: 9 12.994 1.872 0.863 0.603 1.000 0.875 CA 1.194 5 residues pruned to eliminate duplicates Z: 7 13.166 1.980 0.802 0.685 0.833 0.333 CA 1.526 7 residues pruned to eliminate duplicates Z: 9 9.179 1.965 0.585 0.556 0.750 0.500 N 1.317 16 residues pruned to eliminate duplicates Z: 7 10.353 1.968 0.934 0.641 0.833 0.500 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 10.194 1.955 0.938 0.830 0.667 0.667 N 1.239 7 residues pruned to eliminate duplicates Z: 17 11.407 1.897 0.606 0.477 0.750 0.375 CB 1.277 17 residues pruned to eliminate duplicates Z: 7 4.116 1.843 -0.067 0.321 0.833 0.500 CB 1.428 7 residues pruned to eliminate duplicates Z: 9 6.260 1.869 0.131 0.491 0.875 0.500 CB 1.208 9 residues pruned to eliminate duplicates Z: 10 4.919 1.792 0.164 0.352 0.778 0.333 CB 1.187 Z: 9 7.033 1.692 0.264 0.521 1.000 0.375 CB 1.139 18 residues pruned to eliminate duplicates Z: 6 6.062 1.296 0.455 0.863 1.000 0.800 CB 1.055 6 residues pruned to eliminate duplicates Z: 7 5.690 1.747 0.505 0.411 0.833 0.167 CB 1.164 Z: 6 5.177 1.590 0.222 0.582 1.000 0.400 N 1.101 5 residues pruned to eliminate duplicates Z: 7 4.622 1.211 0.869 0.712 1.000 0.500 CB 0.688 6 1.377 1.226 0.931 0.240 0.600 0.200 CB 0.586 ? Z: 8 5.253 1.492 0.574 0.658 0.714 0.571 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 5.254 1.441 0.661 0.641 0.714 0.429 CB 1.018 8 residues pruned to eliminate duplicates Z: 10 5.353 1.503 0.697 0.473 0.778 0.444 N 0.924 12 residues pruned to eliminate duplicates Z: 6 11.211 1.752 1.229 0.597 0.800 0.200 O 1.463 5 residues pruned to eliminate duplicates Z: 6 8.917 1.760 0.833 0.670 0.800 0.400 O 1.320 6 residues pruned to eliminate duplicates Z: 8 7.784 1.911 0.779 0.387 0.857 0.571 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 8.501 2.179 0.557 0.294 0.857 0.571 CB 1.392 7 residues pruned to eliminate duplicates Z: 10 8.532 1.755 0.014 0.762 1.000 0.667 O 1.266 9 residues pruned to eliminate duplicates Z: 8 13.714 1.874 0.525 0.850 1.000 0.857 N 1.344 9 residues pruned to eliminate duplicates Z: 10 9.387 1.710 0.264 0.824 0.889 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 16 8.067 1.689 0.536 0.417 0.667 0.400 CB 1.312 16 residues pruned to eliminate duplicates Z: 12 10.663 1.935 0.424 0.454 0.909 0.727 CB 1.345 12 residues pruned to eliminate duplicates Z: 10 10.147 2.053 0.357 0.440 0.889 0.556 CB 1.453 6 residues pruned to eliminate duplicates Z: 9 10.228 1.911 0.657 0.553 0.875 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 13 11.198 1.947 0.454 0.462 0.833 0.667 CB 1.424 14 residues pruned to eliminate duplicates Z: 9 10.090 1.986 0.348 0.440 1.000 0.500 N 1.417 9 residues pruned to eliminate duplicates Z: 7 3.081 1.877 0.050 0.261 0.833 0.500 CB 1.007 7 residues pruned to eliminate duplicates Z: 12 5.645 1.853 0.381 0.314 0.818 0.545 CB 0.998 11 residues pruned to eliminate duplicates Z: 14 14.978 1.974 0.569 0.570 0.923 0.462 CB 1.358 10 residues pruned to eliminate duplicates Z: 12 11.748 1.751 0.621 0.738 0.909 0.636 CB 1.109 12 residues pruned to eliminate duplicates Z: 16 10.795 1.934 0.370 0.547 0.867 0.667 CB 1.159 10 residues pruned to eliminate duplicates Z: 8 14.871 2.042 0.741 0.850 1.000 0.857 CB 1.171 8 residues pruned to eliminate duplicates Z: 21 9.899 1.826 0.416 0.362 0.750 0.450 CB 1.324 21 residues pruned to eliminate duplicates Z: 9 17.143 2.021 0.638 0.744 1.000 0.750 CB 1.471 14 residues pruned to eliminate duplicates Z: 7 17.163 2.152 0.700 0.785 1.000 0.500 CB 1.489 7 residues pruned to eliminate duplicates Z: 12 16.002 2.030 0.526 0.631 0.909 0.727 CB 1.515 12 residues pruned to eliminate duplicates Z: 13 8.674 1.807 0.634 0.706 0.833 0.667 CB 0.844 13 residues pruned to eliminate duplicates Z: 9 14.896 2.102 0.572 0.857 1.000 0.875 CB 1.175 10 residues pruned to eliminate duplicates Z: 10 15.523 1.882 0.820 0.875 1.000 0.889 CB 1.099 7 residues pruned to eliminate duplicates Z: 14 19.476 2.128 0.621 0.740 0.769 0.385 CB 1.642 14 residues pruned to eliminate duplicates Z: 16 22.311 2.010 1.058 0.601 0.867 0.533 N 1.459 16 residues pruned to eliminate duplicates Z: 14 22.772 2.184 0.552 0.871 0.923 0.615 CB 1.473 14 residues pruned to eliminate duplicates Z: 14 25.977 2.175 0.667 0.828 0.923 0.769 CB 1.621 13 residues pruned to eliminate duplicates Z: 18 26.194 2.066 0.794 0.844 0.941 0.765 CB 1.356 19 residues pruned to eliminate duplicates Z: 16 33.071 2.131 1.110 0.907 0.933 0.600 CB 1.446 15 residues pruned to eliminate duplicates Z: 18 26.138 2.078 0.831 0.873 0.824 0.529 N 1.474 18 residues pruned to eliminate duplicates Z: 15 23.795 2.054 0.908 0.760 0.929 0.500 CB 1.387 15 residues pruned to eliminate duplicates Z: 12 25.354 2.193 1.161 0.730 0.818 0.273 CB 1.602 12 residues pruned to eliminate duplicates Z: 18 32.561 2.242 1.133 0.720 0.824 0.412 CB 1.644 17 residues pruned to eliminate duplicates Z: 17 45.018 2.273 1.285 0.856 1.000 0.688 CB 1.599 18 residues pruned to eliminate duplicates Z: 18 37.324 2.241 0.960 0.866 1.000 0.588 CB 1.509 18 residues pruned to eliminate duplicates Z: 17 7.767 1.757 0.871 0.146 0.750 0.125 N 1.219 17 residues pruned to eliminate duplicates Z: 8 10.187 2.088 0.468 0.520 0.857 0.429 CA 1.437 8 residues pruned to eliminate duplicates Z: 18 11.849 1.887 0.817 0.469 0.706 0.588 CB 1.225 15 residues pruned to eliminate duplicates Z: 7 8.753 1.962 0.406 0.551 1.000 0.333 CB 1.232 5 residues pruned to eliminate duplicates Z: 21 21.548 1.974 0.730 0.821 0.950 0.500 CB 1.124 21 residues pruned to eliminate duplicates Z: 9 13.766 2.145 0.366 0.647 1.000 0.625 CB 1.448 9 residues pruned to eliminate duplicates Z: 13 8.532 1.819 0.320 0.469 0.833 0.500 CB 1.271 13 residues pruned to eliminate duplicates Z: 11 8.574 1.860 0.631 0.535 0.900 0.500 CB 0.960 11 residues pruned to eliminate duplicates Z: 9 13.335 2.124 0.460 0.640 0.875 0.625 CB 1.525 9 residues pruned to eliminate duplicates Z: 10 8.078 1.985 0.319 0.606 0.667 0.444 CB 1.394 10 residues pruned to eliminate duplicates Z: 10 9.923 2.027 0.269 0.681 0.889 0.667 CB 1.225 10 residues pruned to eliminate duplicates Z: 9 6.022 1.884 0.538 0.539 0.875 0.500 CB 0.808 9 residues pruned to eliminate duplicates Z: 13 2.704 1.671 -0.014 0.117 0.750 0.083 CB 1.023 Z: 7 9.154 1.506 0.450 0.851 1.000 0.667 N 1.266 Z: 6 2.557 1.806 0.490 0.174 0.600 0.000 CB 1.051 6 1.446 1.290 0.229 0.203 0.800 0.400 N 0.726 ? 235 residues left after pruning, divided into chains as follows: A: 12 B: 11 C: 9 D: 12 E: 6 F: 6 G: 7 H: 6 I: 9 J: 7 K: 10 L: 6 M: 6 N: 7 O: 7 P: 13 Q: 11 R: 8 S: 7 T: 11 U: 9 V: 12 W: 14 X: 22 Y: 7 CC for partial structure against native data = 13.37 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.683, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.710, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.697, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.691, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.687, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3420 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 655 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.099 2.135 0.274 0.818 1.000 0.778 CB 1.218 B: 9 14.826 2.266 0.303 0.848 1.000 0.875 CB 1.317 10 residues pruned to eliminate duplicates C: 11 16.565 2.119 0.317 0.735 1.000 0.600 CB 1.519 9 residues pruned to eliminate duplicates D: 6 5.442 2.187 0.497 0.326 0.800 0.400 CB 1.124 E: 16 22.813 2.117 0.459 0.884 0.933 0.800 CB 1.476 F: 8 3.731 1.990 0.455 0.229 0.571 0.286 CB 1.170 6 residues pruned to eliminate duplicates G: 9 15.024 1.965 0.578 0.798 1.000 0.625 CB 1.320 9 residues pruned to eliminate duplicates H: 9 12.322 1.851 0.529 0.739 1.000 0.750 CB 1.243 I: 6 14.209 2.162 0.493 0.809 1.000 0.600 N 1.503 J: 18 28.912 2.241 0.732 0.871 1.000 0.647 CB 1.318 13 residues pruned to eliminate duplicates K: 11 17.514 1.963 0.693 0.835 1.000 0.700 CB 1.248 11 residues pruned to eliminate duplicates L: 10 15.819 1.898 0.734 0.791 1.000 0.444 CB 1.241 8 residues pruned to eliminate duplicates M: 9 20.014 2.230 0.567 0.854 1.000 1.000 CB 1.495 9 residues pruned to eliminate duplicates N: 10 12.899 2.210 0.422 0.471 0.889 0.556 N 1.585 O: 6 5.578 1.744 0.364 0.831 0.800 0.600 CB 0.986 P: 11 10.672 2.044 0.468 0.654 0.900 0.800 CB 1.083 Q: 9 7.018 1.798 0.619 0.382 0.875 0.500 CB 1.105 R: 9 11.904 2.340 0.351 0.714 1.000 0.750 CB 1.097 9 residues pruned to eliminate duplicates S: 9 11.221 2.112 0.379 0.435 1.000 0.625 N 1.457 T: 11 10.065 1.713 0.771 0.760 0.800 0.500 CB 1.041 U: 10 7.078 1.947 0.725 0.828 0.778 0.556 CB 0.681 V: 7 9.498 2.094 0.369 0.809 0.833 0.833 CB 1.241 W: 7 10.380 2.013 0.396 0.584 0.833 0.500 N 1.670 X: 11 13.127 1.809 0.457 0.875 1.000 0.800 CB 1.145 10 residues pruned to eliminate duplicates Y: 10 12.056 2.102 0.354 0.601 1.000 0.667 CB 1.283 11 residues pruned to eliminate duplicates Z: 8 4.451 1.753 0.256 0.303 0.714 0.429 CB 1.332 8 residues pruned to eliminate duplicates Z: 7 3.162 1.556 0.016 0.371 0.833 0.667 CB 1.125 Z: 18 30.819 2.058 0.965 0.781 0.882 0.765 CB 1.636 21 residues pruned to eliminate duplicates Z: 7 4.143 1.632 0.921 0.230 0.833 0.167 CB 0.887 Z: 9 7.332 2.083 0.262 0.828 0.875 0.875 CB 0.849 Z: 6 3.333 1.758 0.010 0.755 0.800 0.400 CB 0.836 6 residues pruned to eliminate duplicates Z: 13 28.080 2.090 0.711 0.850 1.000 0.833 CB 1.679 13 residues pruned to eliminate duplicates Z: 6 4.887 1.774 0.470 0.477 0.600 0.600 CB 1.431 Z: 6 9.313 2.047 -0.063 0.824 1.000 0.800 N 1.640 Z: 6 5.808 1.506 1.533 0.590 1.000 0.800 N 0.625 Z: 6 4.927 1.744 0.507 0.505 0.800 0.600 CB 1.043 Z: 8 5.704 1.717 0.883 0.786 0.857 0.714 CB 0.605 Z: 6 5.855 2.055 0.176 0.861 1.000 1.000 CB 0.796 6 residues pruned to eliminate duplicates Z: 10 11.188 2.182 0.301 0.611 1.000 0.444 CB 1.182 11 residues pruned to eliminate duplicates Z: 6 3.097 1.499 1.167 0.499 0.800 0.400 CB 0.534 Z: 15 17.410 1.753 0.416 0.881 1.000 0.786 CB 1.357 9 residues pruned to eliminate duplicates Z: 13 7.610 2.033 0.233 0.458 0.667 0.417 CB 1.373 13 residues pruned to eliminate duplicates Z: 11 4.889 1.770 0.089 0.521 0.700 0.400 CB 1.122 8 residues pruned to eliminate duplicates Z: 6 4.030 2.005 0.073 0.323 0.800 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 8 3.123 1.531 0.748 0.258 0.714 0.714 CB 0.815 Z: 10 16.280 2.302 0.786 0.522 0.889 0.667 CB 1.453 9 residues pruned to eliminate duplicates Z: 11 7.566 1.778 0.302 0.568 0.800 0.400 CB 1.210 Z: 10 2.306 1.477 0.744 0.290 0.556 0.333 CB 0.680 Z: 6 2.334 2.080 0.742 0.183 0.400 0.400 CB 1.055 Z: 10 9.889 1.848 0.438 0.383 0.889 0.444 CB 1.580 Z: 8 5.962 1.666 0.143 0.666 0.857 0.429 CA 1.184 Z: 9 6.422 1.847 0.199 0.823 1.000 0.750 CB 0.774 9 residues pruned to eliminate duplicates Z: 13 10.312 1.813 0.535 0.508 0.917 0.250 N 1.157 Z: 6 4.755 1.588 0.675 0.480 0.600 0.600 N 1.359 Z: 7 15.763 1.915 1.077 0.804 1.000 0.667 CB 1.240 Z: 8 11.734 2.207 0.109 0.578 1.000 0.857 CB 1.679 8 residues pruned to eliminate duplicates Z: 6 10.425 2.176 0.766 0.594 0.800 0.600 CB 1.387 Z: 11 11.980 1.913 0.327 0.739 0.900 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 6 8.650 1.797 0.179 0.713 1.000 0.800 CA 1.505 6 residues pruned to eliminate duplicates Z: 11 5.595 2.034 0.191 0.396 0.700 0.300 CB 1.164 Z: 8 5.784 1.820 -0.179 0.873 1.000 0.857 CB 1.066 Z: 6 4.859 1.580 0.394 0.524 0.800 0.400 CB 1.205 Z: 9 15.920 1.975 0.624 0.563 1.000 0.750 CB 1.651 18 residues pruned to eliminate duplicates Z: 9 9.481 1.864 0.255 0.775 1.000 0.875 CB 1.124 9 residues pruned to eliminate duplicates Z: 7 5.007 1.740 0.133 0.663 0.667 0.500 N 1.336 7 residues pruned to eliminate duplicates Z: 21 17.227 2.016 0.737 0.573 0.800 0.350 CB 1.281 21 residues pruned to eliminate duplicates Z: 13 22.652 2.120 0.586 0.847 1.000 0.667 CB 1.444 13 residues pruned to eliminate duplicates Z: 6 6.495 1.745 0.173 0.742 0.800 0.600 N 1.428 6 residues pruned to eliminate duplicates Z: 9 20.724 2.283 0.727 0.910 1.000 1.000 CB 1.317 9 residues pruned to eliminate duplicates Z: 9 6.229 1.773 0.604 0.331 0.875 0.500 N 1.065 Z: 10 2.685 1.141 0.895 0.335 0.667 0.222 O 0.743 Z: 11 9.469 1.634 0.339 0.601 1.000 0.500 N 1.242 Z: 7 4.331 2.044 0.152 0.580 0.500 0.333 N 1.390 7 residues pruned to eliminate duplicates Z: 8 5.825 1.505 0.621 0.737 0.714 0.714 CB 1.022 Z: 7 3.230 1.627 0.652 0.368 0.500 0.500 N 1.130 Z: 14 14.183 1.718 0.285 0.854 1.000 0.538 CB 1.316 14 residues pruned to eliminate duplicates Z: 11 4.518 1.821 0.231 0.307 0.900 0.400 CB 0.878 11 residues pruned to eliminate duplicates Z: 6 3.732 1.582 0.855 0.369 0.600 0.400 CB 1.091 Z: 7 3.360 2.033 -0.195 0.857 1.000 0.833 CB 0.617 7 residues pruned to eliminate duplicates Z: 6 3.845 1.364 0.528 0.365 1.000 0.600 CB 0.954 Z: 6 4.122 1.624 0.210 0.376 0.800 0.400 CB 1.338 Z: 20 31.385 2.142 0.991 0.882 0.947 0.684 CB 1.289 26 residues pruned to eliminate duplicates Z: 8 5.383 1.493 0.536 0.415 0.857 0.429 C 1.132 Z: 7 5.728 1.779 0.311 0.471 0.833 0.500 CB 1.239 6 residues pruned to eliminate duplicates Z: 6 4.278 1.611 0.302 0.409 0.800 0.400 CA 1.254 Z: 9 11.735 1.909 0.398 0.913 1.000 1.000 CB 1.100 8 residues pruned to eliminate duplicates Z: 13 24.047 2.179 0.500 0.905 1.000 1.000 CB 1.511 13 residues pruned to eliminate duplicates Z: 6 3.708 1.614 0.946 0.804 0.800 0.800 CB 0.506 Z: 7 3.551 1.575 1.017 0.480 0.500 0.500 CB 0.931 Z: 8 3.251 1.795 0.510 0.434 0.714 0.429 CB 0.680 8 residues pruned to eliminate duplicates Z: 6 4.835 1.637 0.353 0.696 0.800 0.600 CB 1.020 Z: 7 4.228 1.803 0.443 0.384 0.833 0.500 N 0.901 Z: 6 2.401 1.421 0.205 0.389 0.800 0.400 N 0.882 Z: 9 19.240 2.258 0.416 0.793 1.000 0.750 CB 1.645 9 residues pruned to eliminate duplicates Z: 9 4.012 1.707 0.265 0.265 0.750 0.500 CB 1.145 Z: 6 4.030 1.644 0.372 0.647 0.800 0.800 CB 0.871 Z: 10 15.763 2.168 0.459 0.748 1.000 0.778 CB 1.331 10 residues pruned to eliminate duplicates Z: 11 9.214 1.785 0.683 0.355 0.800 0.500 CB 1.418 Z: 6 4.446 1.517 0.474 0.645 1.000 0.400 CB 0.777 Z: 6 3.388 1.653 0.186 0.323 1.000 0.600 CB 0.939 6 1.949 1.528 0.395 0.284 0.800 0.600 N 0.652 ? Z: 9 4.393 1.575 0.747 0.306 0.875 0.500 CB 0.800 Z: 6 2.919 1.599 0.684 0.441 0.800 0.600 CB 0.644 Z: 12 7.574 1.685 0.369 0.544 0.909 0.636 N 1.043 Z: 12 6.199 1.699 0.406 0.338 0.727 0.364 N 1.283 Z: 6 4.075 1.841 0.363 0.434 0.600 0.200 CB 1.296 Z: 15 24.824 2.100 0.596 0.867 0.929 0.786 CB 1.560 15 residues pruned to eliminate duplicates Z: 10 4.055 1.348 0.654 0.276 0.889 0.444 CB 0.880 Z: 7 3.406 1.460 0.257 0.386 0.833 0.667 CB 1.026 Z: 6 2.541 1.560 0.124 0.497 0.800 0.400 CB 0.813 Z: 6 2.570 1.437 0.675 0.432 0.800 0.600 CB 0.641 6 residues pruned to eliminate duplicates Z: 19 27.509 2.001 0.970 0.804 0.889 0.611 CB 1.419 19 residues pruned to eliminate duplicates 6 1.943 1.346 0.319 0.440 0.800 0.600 CB 0.651 ? Z: 8 12.588 1.815 0.888 0.566 1.000 0.571 CB 1.303 8 residues pruned to eliminate duplicates Z: 6 2.486 1.647 0.446 0.292 0.800 0.400 CB 0.736 Z: 7 3.681 1.193 0.887 0.703 0.833 0.333 CB 0.666 Z: 9 20.101 2.080 0.634 0.846 1.000 1.000 CB 1.553 9 residues pruned to eliminate duplicates Z: 14 8.929 1.813 0.351 0.344 0.846 0.538 CB 1.416 13 residues pruned to eliminate duplicates Z: 6 6.825 1.824 0.090 0.628 1.000 0.400 N 1.361 Z: 8 2.078 1.482 0.188 0.277 0.571 0.143 N 1.005 4 residues pruned to eliminate duplicates Z: 6 5.813 1.769 0.503 0.658 0.800 0.600 CB 1.056 6 residues pruned to eliminate duplicates Z: 10 7.626 2.090 0.063 0.766 0.889 0.667 CB 1.017 Z: 6 2.914 1.424 0.057 0.460 0.800 0.400 CB 1.127 7 1.975 1.243 0.130 0.247 0.833 0.833 CB 0.923 ? Z: 6 3.092 1.398 0.628 0.671 0.800 0.200 N 0.649 Z: 6 5.392 1.628 0.556 0.297 1.000 0.600 CB 1.194 Z: 7 5.745 1.843 0.567 0.083 0.833 0.333 N 1.670 7 residues pruned to eliminate duplicates Z: 8 2.049 1.454 0.092 0.223 0.714 0.286 CB 0.945 Z: 9 3.414 1.679 0.490 0.404 0.750 0.250 CB 0.712 Z: 9 4.706 1.625 0.511 0.316 0.750 0.500 CB 1.108 6 residues pruned to eliminate duplicates Z: 8 3.739 1.295 0.413 0.502 1.000 0.714 CA 0.771 Z: 6 3.594 1.598 0.605 0.296 0.800 0.600 CB 0.984 Z: 9 2.967 1.517 0.127 0.437 0.750 0.125 CB 0.874 6 residues pruned to eliminate duplicates Z: 7 8.923 1.985 0.383 0.751 1.000 0.833 CB 1.061 7 residues pruned to eliminate duplicates Z: 7 9.107 2.144 0.114 0.652 1.000 0.500 CB 1.351 7 residues pruned to eliminate duplicates Z: 7 8.117 1.836 0.161 0.604 0.833 0.500 CB 1.690 Z: 7 3.226 1.717 0.034 0.430 0.667 0.667 CB 1.197 6 1.953 1.326 -0.170 0.419 1.000 0.400 CB 0.864 ? Z: 7 3.015 1.257 0.611 0.288 0.833 0.333 CB 0.925 Z: 7 2.841 1.469 0.246 0.322 0.833 0.500 CB 0.925 Z: 9 5.266 1.496 0.308 0.609 0.750 0.625 N 1.144 6 residues pruned to eliminate duplicates Z: 9 11.092 1.827 0.729 0.819 0.750 0.625 CB 1.255 9 residues pruned to eliminate duplicates Z: 6 3.772 1.460 0.948 0.308 0.600 0.600 CB 1.224 6 residues pruned to eliminate duplicates 8 1.610 1.630 0.391 0.324 0.429 0.429 N 0.760 ? 7 1.694 1.577 0.011 0.307 0.667 0.333 CB 0.806 ? 7 1.961 1.089 0.499 0.400 0.667 0.333 CB 0.817 ? Z: 6 2.406 1.181 0.712 0.588 0.800 0.400 CB 0.611 Z: 7 3.225 1.663 0.502 0.476 0.667 0.500 CB 0.810 Z: 6 7.005 1.459 0.578 0.818 1.000 0.800 CB 1.032 Z: 8 3.251 1.236 0.882 0.380 0.714 0.429 N 0.840 Z: 6 3.485 1.189 0.722 0.682 1.000 0.800 CB 0.644 7 1.102 0.987 0.429 0.332 0.833 0.500 CB 0.460 ? Z: 7 6.668 1.543 0.733 0.458 1.000 0.333 O 1.063 Z: 8 2.585 1.384 0.254 0.427 0.714 0.286 N 0.850 Using tripeptides from previous cycle as seeds Z: 10 5.183 1.647 0.434 0.486 0.778 0.444 CB 0.955 10 residues pruned to eliminate duplicates Z: 9 8.542 1.679 0.565 0.569 1.000 0.250 CB 1.076 9 residues pruned to eliminate duplicates Z: 15 9.431 1.791 0.508 0.452 0.857 0.500 CB 1.143 15 residues pruned to eliminate duplicates Z: 17 11.476 1.892 0.383 0.614 1.000 0.500 CB 0.984 17 residues pruned to eliminate duplicates Z: 17 12.632 1.676 0.655 0.604 0.875 0.625 CB 1.179 17 residues pruned to eliminate duplicates Z: 14 15.178 1.800 0.650 0.758 0.923 0.692 CB 1.220 14 residues pruned to eliminate duplicates Z: 11 13.460 1.876 0.636 0.705 0.900 0.600 CB 1.278 11 residues pruned to eliminate duplicates Z: 11 16.190 1.874 0.687 0.790 1.000 0.800 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 15.655 1.859 0.575 0.815 1.000 0.900 CB 1.286 11 residues pruned to eliminate duplicates Z: 13 18.679 1.871 0.591 0.839 1.000 0.833 CB 1.353 13 residues pruned to eliminate duplicates Z: 14 12.747 1.638 0.417 0.871 1.000 0.923 CB 1.112 11 residues pruned to eliminate duplicates Z: 15 12.354 1.704 0.441 0.768 0.929 0.714 CB 1.142 15 residues pruned to eliminate duplicates Z: 12 13.275 1.761 0.780 0.748 0.727 0.545 O 1.407 12 residues pruned to eliminate duplicates Z: 12 10.204 1.930 0.600 0.582 0.636 0.364 CB 1.446 12 residues pruned to eliminate duplicates Z: 18 7.615 1.629 0.596 0.389 0.706 0.294 CB 1.132 18 residues pruned to eliminate duplicates Z: 10 12.675 1.952 0.600 0.640 0.889 0.444 CB 1.335 10 residues pruned to eliminate duplicates Z: 10 8.156 1.815 0.648 0.684 0.667 0.333 CB 1.151 10 residues pruned to eliminate duplicates Z: 9 12.667 1.892 1.227 0.741 0.750 0.625 N 1.142 9 residues pruned to eliminate duplicates Z: 11 11.819 1.744 1.166 0.780 0.700 0.300 N 1.105 11 residues pruned to eliminate duplicates Z: 10 14.185 2.260 0.466 0.604 0.889 0.444 N 1.455 11 residues pruned to eliminate duplicates Z: 10 14.954 2.305 0.566 0.491 0.889 0.333 N 1.569 10 residues pruned to eliminate duplicates Z: 10 13.383 2.101 0.703 0.521 0.778 0.444 CB 1.569 9 residues pruned to eliminate duplicates Z: 8 5.792 1.633 0.666 0.319 0.714 0.571 CB 1.377 8 residues pruned to eliminate duplicates Z: 10 12.083 2.245 0.349 0.557 0.778 0.556 CB 1.618 10 residues pruned to eliminate duplicates Z: 11 9.376 1.964 0.599 0.409 0.800 0.400 N 1.298 11 residues pruned to eliminate duplicates Z: 8 4.434 1.761 -0.028 0.308 0.857 0.429 CB 1.413 8 residues pruned to eliminate duplicates Z: 8 5.473 2.061 -0.073 0.334 0.857 0.571 CB 1.514 8 residues pruned to eliminate duplicates Z: 11 9.116 1.961 0.256 0.389 1.000 0.400 CB 1.316 13 residues pruned to eliminate duplicates 6 1.049 1.071 0.506 0.364 0.800 0.800 N 0.421 ? Z: 6 2.876 1.355 0.592 0.357 0.800 0.600 CA 0.870 Z: 7 3.351 1.591 0.215 0.352 0.667 0.500 CB 1.246 Z: 6 5.325 1.839 0.048 0.470 0.800 0.600 CA 1.591 Z: 7 9.954 2.021 0.236 0.724 0.833 0.667 O 1.595 13 residues pruned to eliminate duplicates Z: 6 2.120 1.727 1.002 0.362 0.800 0.400 CB 0.397 Z: 6 6.369 1.740 0.730 0.772 1.000 1.000 CB 0.744 6 residues pruned to eliminate duplicates Z: 9 5.317 1.623 0.473 0.612 0.875 0.500 CB 0.809 9 residues pruned to eliminate duplicates Z: 6 4.376 1.925 0.433 0.528 1.000 0.600 CB 0.690 5 residues pruned to eliminate duplicates Z: 8 5.095 1.656 0.501 0.486 1.000 0.286 CB 0.786 8 residues pruned to eliminate duplicates Z: 6 3.384 1.820 0.030 0.247 0.800 0.400 CB 1.351 Z: 6 3.966 1.670 0.264 0.507 0.800 0.200 CB 1.043 6 residues pruned to eliminate duplicates 6 1.597 1.380 0.870 0.380 0.400 0.000 CB 0.787 ? Z: 7 11.976 1.918 0.629 0.819 1.000 0.667 CB 1.186 6 residues pruned to eliminate duplicates Z: 7 11.151 2.163 0.269 0.832 1.000 0.833 CB 1.245 7 residues pruned to eliminate duplicates Z: 8 10.096 1.992 0.615 0.684 0.857 0.714 CB 1.169 8 residues pruned to eliminate duplicates Z: 8 9.798 1.899 0.325 0.704 1.000 0.714 N 1.223 8 residues pruned to eliminate duplicates Z: 10 8.488 1.777 0.537 0.652 0.889 0.667 CB 1.012 10 residues pruned to eliminate duplicates Z: 10 7.135 1.938 0.918 0.288 0.778 0.222 CB 1.044 Z: 7 3.825 1.455 0.708 0.452 0.833 0.667 CB 0.792 7 residues pruned to eliminate duplicates Z: 9 13.829 1.976 0.599 0.503 1.000 0.500 CB 1.543 9 residues pruned to eliminate duplicates Z: 6 3.500 1.532 0.772 0.321 0.800 0.800 CA 0.877 6 residues pruned to eliminate duplicates Z: 9 9.845 2.147 0.456 0.427 0.875 0.500 CB 1.372 7 residues pruned to eliminate duplicates Z: 11 16.488 2.028 0.734 0.678 0.900 0.400 CB 1.398 10 residues pruned to eliminate duplicates Z: 9 17.889 1.975 0.878 0.617 1.000 0.500 N 1.527 9 residues pruned to eliminate duplicates Z: 8 14.352 2.416 0.331 0.404 1.000 0.714 CB 1.866 Z: 9 8.368 1.833 0.551 0.816 0.750 0.625 CB 1.055 Z: 11 12.336 1.809 0.911 0.834 0.700 0.400 CB 1.209 43 residues pruned to eliminate duplicates Z: 9 14.408 1.951 0.855 0.849 0.875 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 11 21.070 2.074 0.754 0.728 1.000 0.700 CB 1.492 11 residues pruned to eliminate duplicates Z: 6 5.844 1.567 1.056 0.637 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 4.338 1.691 0.512 0.283 0.667 0.333 CB 1.328 Z: 6 7.410 1.705 0.513 0.570 1.000 0.200 N 1.201 Z: 7 8.111 1.629 0.965 0.535 0.833 0.333 N 1.199 6 residues pruned to eliminate duplicates Z: 7 3.999 1.543 0.312 0.420 0.833 0.333 N 1.052 7 residues pruned to eliminate duplicates Z: 7 5.851 1.691 0.632 0.546 0.833 0.167 CB 0.993 7 residues pruned to eliminate duplicates Z: 6 5.803 1.867 0.388 0.548 1.000 0.200 CB 0.956 6 residues pruned to eliminate duplicates Z: 6 5.162 1.676 0.493 0.558 0.800 0.400 CB 1.090 6 residues pruned to eliminate duplicates Z: 7 5.906 1.527 0.099 0.750 1.000 0.500 CB 1.149 9 residues pruned to eliminate duplicates Z: 7 4.462 1.559 0.251 0.721 0.833 0.667 N 0.918 7 residues pruned to eliminate duplicates Z: 6 3.969 1.547 0.357 0.801 0.800 0.800 N 0.812 6 residues pruned to eliminate duplicates Z: 17 6.847 1.501 0.522 0.342 0.875 0.312 N 1.017 6 residues pruned to eliminate duplicates Z: 6 5.918 1.546 0.596 0.667 0.800 0.600 N 1.149 11 residues pruned to eliminate duplicates Z: 8 13.234 1.945 0.775 0.594 0.857 0.714 O 1.545 Z: 8 5.833 1.533 0.221 0.834 0.857 0.857 CB 1.030 7 residues pruned to eliminate duplicates Z: 7 4.691 1.528 0.209 0.888 1.000 1.000 CB 0.746 7 residues pruned to eliminate duplicates Z: 8 4.809 2.093 0.282 0.407 0.714 0.429 CB 1.045 9 residues pruned to eliminate duplicates Z: 7 7.889 1.969 0.363 0.807 0.833 0.667 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 7.277 2.167 -0.025 0.535 1.000 0.667 CB 1.358 7 residues pruned to eliminate duplicates Z: 9 10.415 2.109 0.121 0.473 1.000 0.625 N 1.600 9 residues pruned to eliminate duplicates Z: 8 9.073 2.031 0.405 0.503 0.857 0.429 CB 1.398 8 residues pruned to eliminate duplicates Z: 8 9.466 2.031 0.378 0.520 0.857 0.286 N 1.463 8 residues pruned to eliminate duplicates Z: 11 8.567 1.923 0.118 0.478 0.900 0.200 N 1.432 11 residues pruned to eliminate duplicates Z: 11 12.257 2.132 0.194 0.677 0.800 0.500 CB 1.617 11 residues pruned to eliminate duplicates Z: 11 15.566 2.204 0.264 0.815 1.000 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 13 16.571 2.073 0.247 0.727 1.000 0.583 CB 1.507 13 residues pruned to eliminate duplicates Z: 13 13.893 2.060 0.394 0.590 0.833 0.667 CB 1.537 13 residues pruned to eliminate duplicates Z: 12 14.439 1.895 0.719 0.792 0.909 0.636 CB 1.138 12 residues pruned to eliminate duplicates Z: 12 19.699 2.161 0.412 0.691 1.000 0.636 CB 1.634 12 residues pruned to eliminate duplicates Z: 14 13.242 2.077 0.258 0.542 0.923 0.615 CB 1.461 14 residues pruned to eliminate duplicates Z: 11 14.499 2.175 0.337 0.666 0.900 0.700 N 1.502 11 residues pruned to eliminate duplicates Z: 10 14.824 2.134 0.604 0.827 0.889 0.889 CB 1.224 10 residues pruned to eliminate duplicates Z: 12 17.776 1.999 0.720 0.827 1.000 0.818 CB 1.175 12 residues pruned to eliminate duplicates Z: 11 18.987 2.081 0.628 0.886 1.000 0.900 CB 1.279 9 residues pruned to eliminate duplicates Z: 16 27.438 2.106 0.701 0.788 1.000 0.733 CB 1.536 15 residues pruned to eliminate duplicates Z: 21 19.307 2.017 0.587 0.569 0.850 0.450 CB 1.484 18 residues pruned to eliminate duplicates Z: 16 18.174 2.080 0.569 0.641 0.867 0.667 CB 1.454 16 residues pruned to eliminate duplicates Z: 28 17.498 1.917 0.612 0.451 0.852 0.444 CB 1.345 22 residues pruned to eliminate duplicates Z: 14 15.547 2.092 0.524 0.592 0.846 0.538 CB 1.464 14 residues pruned to eliminate duplicates Z: 18 23.496 2.128 0.811 0.673 0.882 0.471 CB 1.429 18 residues pruned to eliminate duplicates Z: 11 22.652 2.143 1.230 0.622 0.800 0.500 CB 1.669 21 residues pruned to eliminate duplicates Z: 17 27.961 2.208 0.728 0.804 0.938 0.625 CB 1.499 17 residues pruned to eliminate duplicates Z: 20 13.407 1.971 0.669 0.512 0.789 0.526 CB 1.171 20 residues pruned to eliminate duplicates Z: 15 28.984 2.252 0.814 0.786 0.929 0.714 CB 1.588 15 residues pruned to eliminate duplicates Z: 17 18.268 2.013 0.815 0.602 0.938 0.500 CB 1.210 17 residues pruned to eliminate duplicates Z: 10 11.422 2.018 0.979 0.585 0.667 0.444 CB 1.318 10 residues pruned to eliminate duplicates Z: 20 32.249 2.193 1.041 0.760 0.895 0.474 CB 1.465 20 residues pruned to eliminate duplicates Z: 22 26.250 2.072 0.869 0.698 0.905 0.524 CB 1.365 22 residues pruned to eliminate duplicates Z: 21 27.494 2.151 0.991 0.715 0.850 0.500 CB 1.391 21 residues pruned to eliminate duplicates Z: 20 19.914 2.006 0.776 0.505 0.895 0.316 CB 1.426 18 residues pruned to eliminate duplicates Z: 20 21.481 2.091 0.692 0.605 0.789 0.421 CB 1.597 20 residues pruned to eliminate duplicates Z: 8 3.296 1.683 0.704 0.277 0.714 0.286 CB 0.783 3 residues pruned to eliminate duplicates Z: 21 23.797 2.004 0.571 0.546 0.950 0.450 CB 1.700 21 residues pruned to eliminate duplicates Z: 13 7.530 1.487 0.740 0.344 1.000 0.417 CB 0.995 11 residues pruned to eliminate duplicates 218 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 7 E: 7 F: 6 G: 6 H: 6 I: 15 J: 15 K: 10 L: 8 M: 7 N: 7 O: 6 P: 8 Q: 11 R: 7 S: 13 T: 8 U: 9 V: 13 W: 29 CC for partial structure against native data = 10.65 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.527, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.625, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.677, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.681, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.678, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3318 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 651 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.353 2.168 0.427 0.833 0.875 0.750 CB 1.406 B: 10 14.191 2.228 0.307 0.895 1.000 1.000 CB 1.164 9 residues pruned to eliminate duplicates C: 16 23.790 2.011 0.493 0.903 1.000 0.933 CB 1.458 D: 9 9.714 2.264 0.153 0.493 0.750 0.375 CB 1.768 E: 6 5.661 2.136 -0.155 0.791 1.000 0.600 CB 1.087 F: 12 23.153 2.251 0.459 0.897 1.000 0.727 CB 1.522 G: 10 14.020 2.260 0.545 0.521 0.889 0.778 CB 1.475 H: 11 15.044 1.961 0.900 0.752 0.700 0.600 CB 1.456 I: 19 33.864 2.255 0.731 0.862 1.000 0.667 CB 1.502 11 residues pruned to eliminate duplicates J: 12 15.373 1.816 0.521 0.910 1.000 0.818 CB 1.190 K: 6 16.673 2.136 1.139 0.824 1.000 0.800 CB 1.233 L: 8 12.400 2.088 0.429 0.789 0.857 0.714 CB 1.421 14 residues pruned to eliminate duplicates M: 9 5.703 2.019 -0.250 0.540 1.000 0.375 CB 1.280 9 residues pruned to eliminate duplicates N: 6 3.451 1.829 0.021 0.452 0.600 0.400 O 1.448 O: 7 10.998 2.212 0.184 0.642 0.833 0.667 CA 1.801 7 residues pruned to eliminate duplicates P: 12 17.253 1.958 0.899 0.887 1.000 0.545 CB 1.009 10 residues pruned to eliminate duplicates Q: 9 14.897 2.306 0.190 0.682 1.000 0.625 N 1.625 R: 16 25.057 1.982 0.519 0.896 1.000 0.667 CB 1.539 16 residues pruned to eliminate duplicates S: 10 9.858 2.155 0.359 0.617 0.889 0.889 CB 1.130 T: 15 24.994 2.143 0.986 0.860 0.857 0.786 CB 1.346 15 residues pruned to eliminate duplicates U: 9 14.548 2.136 0.286 0.800 0.875 0.500 CB 1.645 10 residues pruned to eliminate duplicates V: 11 10.231 2.318 0.248 0.473 0.900 0.400 CB 1.277 10 residues pruned to eliminate duplicates W: 11 5.963 1.918 0.074 0.390 0.900 0.500 CB 1.143 11 residues pruned to eliminate duplicates X: 11 10.531 1.948 0.245 0.864 1.000 0.800 CB 1.007 11 residues pruned to eliminate duplicates Y: 11 7.012 1.701 0.541 0.294 0.800 0.500 CB 1.331 Z: 8 8.322 2.159 -0.124 0.670 1.000 0.286 CB 1.422 Z: 13 6.201 1.834 -0.023 0.482 0.833 0.167 CB 1.221 12 residues pruned to eliminate duplicates Z: 21 28.519 2.124 0.814 0.826 0.950 0.600 CB 1.314 21 residues pruned to eliminate duplicates Z: 11 18.251 2.043 0.533 0.862 1.000 0.800 CB 1.353 12 residues pruned to eliminate duplicates Z: 8 6.034 1.762 0.362 0.546 0.857 0.571 CB 1.060 Z: 8 16.519 2.314 0.444 0.803 1.000 1.000 CB 1.434 10 residues pruned to eliminate duplicates Z: 8 8.760 2.032 0.296 0.805 0.857 0.571 CB 1.124 8 residues pruned to eliminate duplicates Z: 11 8.170 1.779 0.353 0.863 1.000 0.600 CB 0.788 11 residues pruned to eliminate duplicates Z: 16 20.052 1.926 0.685 0.794 0.933 0.600 CB 1.321 16 residues pruned to eliminate duplicates Z: 9 8.385 2.144 0.113 0.849 1.000 0.750 CB 0.921 9 residues pruned to eliminate duplicates Z: 9 8.132 1.817 0.603 0.451 0.750 0.500 N 1.384 Z: 11 10.391 2.209 0.269 0.493 0.800 0.300 CB 1.476 11 residues pruned to eliminate duplicates Z: 7 12.209 2.311 0.467 0.816 0.833 0.833 CB 1.340 7 residues pruned to eliminate duplicates Z: 8 7.274 1.765 0.305 0.422 0.857 0.571 N 1.511 8 residues pruned to eliminate duplicates Z: 11 6.270 1.718 0.725 0.376 0.600 0.600 CB 1.273 Z: 7 6.643 2.064 -0.073 0.864 1.000 0.833 CB 1.039 7 residues pruned to eliminate duplicates Z: 9 11.509 2.336 0.105 0.608 1.000 0.625 CB 1.423 9 residues pruned to eliminate duplicates Z: 7 8.684 2.044 1.195 0.407 0.667 0.333 N 1.307 Z: 13 3.969 1.965 0.394 0.254 0.667 0.250 CB 0.833 13 residues pruned to eliminate duplicates Z: 8 10.305 2.072 0.533 0.868 1.000 0.857 CB 0.897 Z: 10 9.438 1.800 0.582 0.757 0.889 0.444 CB 0.989 10 residues pruned to eliminate duplicates Z: 15 23.833 2.110 0.451 0.883 1.000 0.857 CB 1.505 15 residues pruned to eliminate duplicates Z: 6 3.946 1.976 0.257 0.522 0.600 0.400 CB 1.159 Z: 7 8.236 1.813 0.341 0.542 1.000 0.833 CB 1.327 Z: 7 9.164 1.632 0.506 0.694 1.000 0.667 CB 1.275 Z: 19 25.715 2.139 0.468 0.845 0.944 0.722 CB 1.519 18 residues pruned to eliminate duplicates Z: 7 11.173 1.913 0.733 0.695 1.000 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 7 7.251 1.746 0.006 0.830 1.000 1.000 CA 1.267 Z: 10 4.075 1.773 0.214 0.365 0.667 0.333 CB 1.094 10 residues pruned to eliminate duplicates Z: 10 9.840 2.217 0.209 0.605 0.889 0.778 CB 1.246 10 residues pruned to eliminate duplicates Z: 6 5.477 1.805 0.375 0.732 0.800 0.800 CB 1.002 6 residues pruned to eliminate duplicates Z: 9 9.422 1.868 0.261 0.663 1.000 0.625 CB 1.217 10 residues pruned to eliminate duplicates Z: 11 12.474 1.885 0.137 0.835 1.000 0.600 CB 1.378 10 residues pruned to eliminate duplicates Z: 16 20.983 1.989 0.443 0.882 0.933 0.733 CB 1.463 16 residues pruned to eliminate duplicates Z: 14 14.849 1.971 0.465 0.806 0.846 0.615 CB 1.290 Z: 11 4.928 1.632 0.593 0.324 0.900 0.500 CB 0.808 6 residues pruned to eliminate duplicates Z: 7 4.650 2.261 0.005 0.725 0.833 0.500 CB 0.818 Z: 12 9.972 1.553 0.338 0.797 1.000 0.636 CB 1.115 13 residues pruned to eliminate duplicates Z: 7 4.218 1.648 0.115 0.532 1.000 0.667 CB 0.908 7 residues pruned to eliminate duplicates Z: 6 6.223 1.689 0.812 0.394 0.800 0.600 CA 1.272 4 residues pruned to eliminate duplicates Z: 13 8.122 1.758 0.325 0.465 0.750 0.333 N 1.390 7 residues pruned to eliminate duplicates Z: 13 24.286 2.185 0.695 0.915 1.000 0.833 CB 1.337 13 residues pruned to eliminate duplicates Z: 15 15.517 1.883 0.455 0.675 0.929 0.643 CB 1.387 14 residues pruned to eliminate duplicates Z: 6 6.474 1.847 0.265 0.650 1.000 0.800 CB 1.077 6 residues pruned to eliminate duplicates Z: 11 5.774 1.766 0.426 0.341 0.800 0.300 CB 1.078 11 residues pruned to eliminate duplicates Z: 7 6.993 2.008 0.132 0.594 0.833 0.333 N 1.378 Z: 7 6.511 1.881 0.333 0.497 0.833 0.500 N 1.276 6 residues pruned to eliminate duplicates Z: 15 24.905 2.075 0.582 0.924 1.000 0.786 CB 1.424 16 residues pruned to eliminate duplicates Z: 6 4.557 1.663 0.478 0.382 0.800 0.400 N 1.176 Z: 6 9.882 2.062 0.658 0.724 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 9 6.799 1.706 0.494 0.736 0.750 0.625 CB 1.018 9 residues pruned to eliminate duplicates Z: 16 16.853 2.143 0.663 0.826 0.733 0.600 CB 1.255 16 residues pruned to eliminate duplicates Z: 10 6.588 2.090 -0.032 0.470 0.889 0.556 CB 1.259 Z: 7 9.395 1.922 0.307 0.592 1.000 0.667 CB 1.399 7 residues pruned to eliminate duplicates Z: 9 7.046 1.681 0.496 0.782 0.875 0.750 CB 0.883 9 residues pruned to eliminate duplicates Z: 6 8.763 1.838 0.365 0.819 1.000 0.600 CB 1.184 Z: 7 5.562 1.770 0.996 0.464 0.667 0.500 CB 1.000 Z: 20 11.872 1.899 0.308 0.470 0.842 0.316 CB 1.342 19 residues pruned to eliminate duplicates Z: 7 6.940 1.844 0.564 0.799 1.000 0.500 CB 0.757 Z: 7 5.446 1.990 0.135 0.681 0.833 0.667 N 1.000 Z: 11 17.605 2.030 0.490 0.914 1.000 0.900 N 1.302 12 residues pruned to eliminate duplicates Z: 6 4.365 1.733 0.514 0.418 0.600 0.400 CB 1.351 Z: 6 4.931 1.713 0.157 0.664 0.800 0.800 N 1.195 Z: 6 9.463 2.112 -0.027 0.662 1.000 0.600 CB 1.773 Z: 6 7.247 1.799 0.417 0.559 0.800 0.800 CA 1.501 7 residues pruned to eliminate duplicates 6 1.281 1.227 0.500 0.201 0.800 0.000 CB 0.555 ? Z: 17 15.555 1.872 0.277 0.868 0.938 0.938 CB 1.268 15 residues pruned to eliminate duplicates Z: 7 4.962 1.731 0.122 0.692 0.667 0.667 N 1.313 7 residues pruned to eliminate duplicates Z: 14 10.011 1.991 0.294 0.438 0.769 0.462 CB 1.494 10 residues pruned to eliminate duplicates Z: 20 30.028 2.150 0.839 0.902 1.000 0.789 CB 1.243 20 residues pruned to eliminate duplicates Z: 6 2.873 1.859 0.562 0.672 0.800 0.400 CB 0.472 5 residues pruned to eliminate duplicates Z: 9 20.958 2.294 0.658 0.805 1.000 0.750 CB 1.493 9 residues pruned to eliminate duplicates Z: 10 12.127 2.004 0.300 0.519 0.889 0.667 CB 1.713 19 residues pruned to eliminate duplicates Z: 6 5.605 1.698 0.218 0.443 1.000 0.400 CB 1.286 6 residues pruned to eliminate duplicates Z: 6 6.875 1.847 0.346 0.726 1.000 0.800 CB 1.009 6 residues pruned to eliminate duplicates Z: 12 13.694 1.980 0.527 0.834 0.909 0.636 CB 1.127 11 residues pruned to eliminate duplicates Z: 6 6.681 2.174 -0.067 0.613 0.800 0.600 CB 1.654 5 residues pruned to eliminate duplicates Z: 7 3.721 1.783 0.079 0.354 0.667 0.667 N 1.388 Z: 8 4.292 1.662 0.416 0.599 1.000 0.714 CB 0.628 Z: 6 4.933 1.446 0.286 0.554 1.000 0.400 N 1.126 Z: 7 2.697 1.631 0.471 0.192 0.667 0.333 CB 0.995 Z: 20 19.884 1.986 0.638 0.622 0.895 0.474 CB 1.397 18 residues pruned to eliminate duplicates Z: 10 8.213 1.892 0.491 0.457 0.889 0.556 CB 1.141 Z: 6 9.184 2.010 0.222 0.641 1.000 0.600 CB 1.465 6 residues pruned to eliminate duplicates Z: 7 5.847 1.782 0.278 0.499 1.000 0.333 CB 1.050 Z: 6 2.597 1.424 0.458 0.567 0.600 0.600 CB 0.874 Z: 11 8.600 1.737 1.084 0.397 0.700 0.400 CB 1.196 Z: 7 7.273 1.772 0.791 0.301 1.000 0.667 CB 1.168 Z: 8 7.125 1.675 0.429 0.555 1.000 0.714 CB 1.067 Z: 10 14.774 2.153 0.762 0.518 0.889 0.778 CB 1.435 10 residues pruned to eliminate duplicates Z: 12 14.967 1.940 0.411 0.732 0.909 0.636 CB 1.472 12 residues pruned to eliminate duplicates Z: 7 4.316 1.754 0.163 0.374 0.833 0.667 CA 1.187 Z: 19 11.503 1.603 0.662 0.859 0.889 0.722 CB 0.843 19 residues pruned to eliminate duplicates Z: 6 3.955 1.664 0.058 0.495 0.800 0.200 CB 1.262 Z: 7 9.730 1.840 0.432 0.623 1.000 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 11 5.526 1.602 0.142 0.774 0.900 0.500 CB 0.833 11 residues pruned to eliminate duplicates Z: 6 10.118 2.062 0.557 0.770 1.000 0.400 N 1.110 6 residues pruned to eliminate duplicates Z: 6 4.999 1.723 0.477 0.563 1.000 0.400 CB 0.826 6 residues pruned to eliminate duplicates Z: 11 7.032 1.926 0.314 0.327 0.900 0.600 CB 1.181 Z: 9 4.792 1.655 0.678 0.402 0.625 0.500 CB 1.083 Z: 17 11.636 1.745 0.450 0.836 0.875 0.562 CB 0.984 16 residues pruned to eliminate duplicates Z: 6 7.596 1.950 0.162 0.732 0.800 0.800 CB 1.521 6 residues pruned to eliminate duplicates Z: 6 2.029 1.383 0.141 0.371 0.600 0.400 N 1.100 Z: 6 2.705 1.554 0.129 0.431 0.600 0.400 N 1.233 Z: 7 6.194 1.889 0.538 0.521 0.667 0.500 CB 1.278 Z: 6 3.071 1.891 0.111 0.866 1.000 0.800 CB 0.479 Z: 12 7.629 1.946 0.220 0.829 0.909 0.818 CB 0.802 10 residues pruned to eliminate duplicates Z: 7 4.272 1.560 0.853 0.391 0.667 0.500 N 1.016 Z: 11 3.948 1.427 0.376 0.410 0.900 0.200 CB 0.776 Z: 8 8.387 1.949 0.391 0.668 0.714 0.571 N 1.401 Z: 16 23.017 2.000 0.507 0.888 1.000 0.800 CB 1.421 16 residues pruned to eliminate duplicates Z: 8 2.765 1.480 0.253 0.331 0.714 0.429 CB 0.949 Z: 17 18.862 1.864 0.329 0.884 0.938 0.688 CB 1.467 15 residues pruned to eliminate duplicates 6 1.541 1.682 0.187 0.100 0.800 0.400 CB 0.719 ? Z: 15 12.007 1.612 0.773 0.472 0.929 0.571 N 1.245 Z: 6 4.870 1.592 0.771 0.344 0.800 0.400 N 1.145 Z: 7 13.155 2.089 0.353 0.836 1.000 0.667 CB 1.423 15 residues pruned to eliminate duplicates 7 1.967 1.198 0.410 0.381 0.833 0.500 CB 0.647 ? Z: 11 17.523 2.190 0.362 0.672 1.000 0.500 CB 1.584 11 residues pruned to eliminate duplicates Z: 6 4.311 1.783 0.144 0.806 1.000 0.600 CB 0.724 Z: 11 4.899 1.839 0.452 0.299 0.700 0.400 CB 1.037 11 residues pruned to eliminate duplicates Z: 7 2.671 1.570 0.473 0.240 0.667 0.500 N 0.956 Z: 8 6.970 1.786 0.320 0.772 1.000 0.857 CB 0.879 8 residues pruned to eliminate duplicates Z: 6 6.843 1.533 0.508 0.661 1.000 0.600 O 1.139 6 1.772 1.548 0.611 0.320 0.800 0.200 CB 0.485 ? Z: 7 6.457 1.669 0.737 0.470 0.833 0.500 CB 1.125 Z: 8 2.419 1.671 0.063 0.333 0.571 0.286 CB 1.082 Z: 6 4.517 1.803 0.259 0.268 0.800 0.200 CB 1.448 6 1.202 1.217 0.199 0.300 0.600 0.400 N 0.768 ? Z: 10 5.228 1.624 0.453 0.512 0.778 0.444 CB 0.938 8 residues pruned to eliminate duplicates Z: 6 4.085 1.826 0.377 0.471 0.600 0.600 CB 1.247 Z: 8 5.031 1.594 0.531 0.395 0.714 0.429 CB 1.219 Z: 8 6.783 1.611 0.457 0.594 0.857 0.429 CA 1.164 8 residues pruned to eliminate duplicates Z: 6 2.588 1.496 0.134 0.520 1.000 0.600 CB 0.669 Z: 12 4.586 1.709 0.679 0.155 0.636 0.273 CB 1.156 12 residues pruned to eliminate duplicates Z: 7 4.141 1.431 0.696 0.601 0.833 0.500 CB 0.760 Z: 6 2.537 1.639 0.142 0.217 0.600 0.400 CB 1.408 Z: 6 4.225 1.785 0.285 0.588 0.800 0.600 CB 0.946 6 residues pruned to eliminate duplicates Z: 6 2.760 1.338 0.415 0.397 1.000 0.600 CB 0.727 Z: 8 5.932 1.644 0.143 0.528 0.857 0.571 CB 1.353 7 residues pruned to eliminate duplicates 6 1.949 1.403 0.729 0.100 0.600 0.600 N 0.998 ? Z: 8 7.394 1.930 -0.037 0.709 0.857 0.857 N 1.451 Z: 6 4.202 1.600 0.695 0.407 0.600 0.400 CB 1.274 Z: 8 11.374 2.177 0.210 0.637 1.000 0.714 CB 1.435 8 residues pruned to eliminate duplicates 6 1.380 1.551 1.289 0.200 0.400 0.200 CB 0.621 ? Z: 6 5.085 1.713 0.526 0.301 0.800 0.600 CB 1.357 7 1.917 1.372 0.682 0.426 0.667 0.333 CB 0.549 ? Z: 6 3.927 2.048 0.366 0.367 0.600 0.200 CB 1.207 6 residues pruned to eliminate duplicates Z: 11 9.667 1.703 0.725 0.617 0.900 0.500 CB 1.035 6 residues pruned to eliminate duplicates Z: 9 6.882 1.858 0.702 0.464 0.625 0.375 N 1.277 9 residues pruned to eliminate duplicates Z: 10 3.547 1.705 0.352 0.470 0.778 0.444 CB 0.680 Z: 7 4.527 1.642 0.532 0.323 0.667 0.500 CB 1.340 Z: 13 8.919 1.952 0.480 0.428 0.833 0.583 CB 1.152 13 residues pruned to eliminate duplicates Z: 19 17.753 2.036 0.494 0.637 0.833 0.667 CB 1.452 18 residues pruned to eliminate duplicates Z: 6 3.679 1.513 0.175 0.651 1.000 0.600 CB 0.804 Z: 6 4.641 1.538 0.475 0.452 0.800 0.800 O 1.202 Z: 7 5.263 1.501 0.691 0.540 1.000 0.667 N 0.814 Z: 6 3.402 1.405 0.723 0.325 1.000 0.600 N 0.762 Z: 6 4.490 1.920 -0.069 0.395 0.800 0.200 N 1.569 Z: 6 2.332 1.147 -0.047 0.568 1.000 0.800 CB 0.894 Z: 10 16.923 2.434 0.588 0.591 0.889 0.444 CB 1.504 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.765 2.054 0.364 0.452 0.600 0.400 CB 1.332 Z: 6 4.026 1.731 0.239 0.317 0.800 0.200 N 1.284 5 residues pruned to eliminate duplicates Z: 7 3.788 1.876 0.200 0.363 0.667 0.167 CB 1.193 7 residues pruned to eliminate duplicates Z: 10 6.418 1.827 0.370 0.377 0.778 0.444 CB 1.253 7 residues pruned to eliminate duplicates Z: 13 4.446 1.866 0.543 0.143 0.667 0.333 CB 1.041 Z: 6 2.789 1.590 0.435 0.181 0.600 0.400 O 1.338 6 residues pruned to eliminate duplicates Z: 6 4.838 1.923 0.417 0.274 0.800 0.400 CB 1.282 12 residues pruned to eliminate duplicates Z: 7 5.048 1.373 0.426 0.530 1.000 0.667 CA 1.022 Z: 17 19.088 1.953 0.252 0.887 1.000 0.875 CB 1.408 17 residues pruned to eliminate duplicates Z: 15 14.472 1.889 0.581 0.644 0.786 0.643 CB 1.441 15 residues pruned to eliminate duplicates Z: 10 8.566 1.900 0.196 0.791 0.889 0.667 CB 1.095 10 residues pruned to eliminate duplicates Z: 18 16.790 1.882 0.239 0.853 0.941 0.765 CB 1.372 18 residues pruned to eliminate duplicates Z: 17 24.668 2.000 0.470 0.881 1.000 0.688 CB 1.519 17 residues pruned to eliminate duplicates Z: 15 22.185 2.048 0.412 0.825 0.929 0.571 CB 1.666 15 residues pruned to eliminate duplicates Z: 17 19.422 1.970 0.245 0.855 1.000 0.750 CB 1.461 17 residues pruned to eliminate duplicates Z: 17 17.579 1.904 0.480 0.788 0.875 0.750 CB 1.384 16 residues pruned to eliminate duplicates Z: 15 23.106 2.096 0.404 0.882 0.929 0.714 CB 1.635 16 residues pruned to eliminate duplicates Z: 17 23.571 2.000 0.512 0.851 1.000 0.562 CB 1.442 17 residues pruned to eliminate duplicates Z: 16 22.009 1.998 0.462 0.877 1.000 0.867 CB 1.413 16 residues pruned to eliminate duplicates Z: 17 22.162 1.989 0.407 0.878 1.000 0.688 CB 1.437 17 residues pruned to eliminate duplicates Z: 17 24.811 2.001 0.532 0.879 1.000 0.625 CB 1.467 17 residues pruned to eliminate duplicates Z: 18 12.959 1.693 0.375 0.772 0.824 0.412 CB 1.289 18 residues pruned to eliminate duplicates Z: 19 16.696 1.784 0.379 0.773 0.944 0.667 CB 1.330 18 residues pruned to eliminate duplicates Z: 18 16.476 1.836 0.281 0.800 0.882 0.706 CB 1.482 18 residues pruned to eliminate duplicates Z: 10 10.829 1.931 0.300 0.601 0.889 0.444 CB 1.469 10 residues pruned to eliminate duplicates Z: 15 15.097 1.982 0.276 0.675 0.929 0.571 CB 1.462 15 residues pruned to eliminate duplicates Z: 17 16.725 1.920 0.501 0.566 1.000 0.500 CB 1.361 19 residues pruned to eliminate duplicates Z: 18 19.434 1.806 0.531 0.796 0.941 0.529 N 1.398 16 residues pruned to eliminate duplicates Z: 18 19.044 1.830 0.428 0.803 0.941 0.765 CB 1.442 18 residues pruned to eliminate duplicates Z: 15 15.460 1.928 0.369 0.712 0.929 0.571 CB 1.391 15 residues pruned to eliminate duplicates Z: 16 15.752 1.961 0.520 0.602 0.933 0.667 CB 1.327 16 residues pruned to eliminate duplicates Z: 16 16.752 1.954 0.382 0.598 1.000 0.667 CB 1.459 16 residues pruned to eliminate duplicates Z: 9 10.263 1.975 0.774 0.849 0.625 0.500 CB 1.228 9 residues pruned to eliminate duplicates Z: 19 12.916 1.802 0.684 0.546 0.833 0.500 CB 1.151 19 residues pruned to eliminate duplicates Z: 10 13.312 2.322 0.237 0.671 1.000 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 11 12.958 2.322 0.358 0.569 0.900 0.600 CB 1.351 11 residues pruned to eliminate duplicates Z: 12 11.606 2.235 0.583 0.558 0.818 0.455 CB 1.142 12 residues pruned to eliminate duplicates Z: 12 8.820 2.137 0.398 0.454 0.636 0.273 N 1.466 12 residues pruned to eliminate duplicates Z: 15 8.562 1.930 0.528 0.354 0.714 0.357 CB 1.273 15 residues pruned to eliminate duplicates Z: 11 11.665 2.289 0.328 0.483 0.900 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 11 14.786 2.279 0.423 0.540 0.900 0.500 CB 1.541 11 residues pruned to eliminate duplicates Z: 6 8.857 2.244 0.420 0.383 0.800 0.600 CB 1.761 Z: 6 5.971 1.647 0.891 0.459 0.600 0.400 C 1.491 Z: 6 6.943 1.738 0.511 0.300 1.000 0.400 CB 1.478 Z: 7 3.663 1.759 0.014 0.414 0.667 0.667 CA 1.376 Z: 9 4.978 1.903 0.323 0.683 0.875 0.625 CB 0.676 Z: 8 8.140 1.967 0.669 0.798 1.000 0.571 CB 0.722 9 residues pruned to eliminate duplicates Z: 8 6.166 2.045 0.288 0.689 0.857 0.714 CB 0.868 8 residues pruned to eliminate duplicates Z: 10 6.497 1.817 0.353 0.718 1.000 0.556 CB 0.723 9 residues pruned to eliminate duplicates Z: 7 8.025 2.042 0.510 0.809 1.000 0.833 CB 0.812 7 residues pruned to eliminate duplicates Z: 7 5.542 1.869 0.302 0.516 0.833 0.167 CB 1.098 7 residues pruned to eliminate duplicates Z: 7 2.523 1.858 0.104 0.553 0.667 0.333 CB 0.715 5 residues pruned to eliminate duplicates Z: 10 13.031 1.827 0.590 0.831 1.000 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 9 14.798 2.049 0.433 0.777 1.000 0.625 CB 1.396 9 residues pruned to eliminate duplicates Z: 9 13.727 2.015 0.694 0.740 0.875 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 8 12.313 1.994 0.401 0.896 0.857 0.714 CB 1.391 8 residues pruned to eliminate duplicates Z: 8 12.694 2.154 0.346 0.683 1.000 0.857 CB 1.399 8 residues pruned to eliminate duplicates Z: 9 14.778 2.072 0.378 0.795 1.000 0.625 CB 1.413 9 residues pruned to eliminate duplicates Z: 10 13.942 2.318 0.267 0.605 1.000 0.333 CB 1.431 10 residues pruned to eliminate duplicates Z: 11 11.989 2.211 0.381 0.622 0.900 0.400 CB 1.230 12 residues pruned to eliminate duplicates Z: 9 15.604 2.109 0.446 0.826 0.875 0.375 CB 1.559 8 residues pruned to eliminate duplicates Z: 7 10.999 2.091 0.341 0.841 0.833 0.833 CB 1.433 7 residues pruned to eliminate duplicates Z: 13 13.806 2.060 0.569 0.639 0.833 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 11 16.069 1.943 0.403 0.762 1.000 0.500 CB 1.477 12 residues pruned to eliminate duplicates Z: 9 12.410 1.771 1.135 0.584 0.750 0.250 N 1.427 9 residues pruned to eliminate duplicates Z: 13 14.397 2.017 0.711 0.663 0.833 0.500 CB 1.242 13 residues pruned to eliminate duplicates Z: 6 6.496 1.942 0.920 0.486 0.800 0.200 N 0.988 7 residues pruned to eliminate duplicates Z: 8 9.102 1.863 0.434 0.511 1.000 0.429 N 1.273 7 residues pruned to eliminate duplicates Z: 8 7.697 1.706 0.702 0.506 0.857 0.429 CB 1.163 8 residues pruned to eliminate duplicates Z: 11 7.784 1.670 0.525 0.450 1.000 0.400 CB 1.017 11 residues pruned to eliminate duplicates Z: 8 10.459 1.771 0.727 0.631 1.000 0.714 CB 1.143 7 residues pruned to eliminate duplicates Z: 7 11.751 1.946 0.318 0.811 1.000 0.667 CA 1.427 7 residues pruned to eliminate duplicates Z: 7 4.785 1.768 0.206 0.543 0.667 0.333 CA 1.318 7 residues pruned to eliminate duplicates Z: 12 11.851 1.900 0.414 0.508 0.909 0.364 N 1.450 12 residues pruned to eliminate duplicates Z: 13 7.088 1.928 0.320 0.309 0.667 0.417 N 1.491 13 residues pruned to eliminate duplicates Z: 13 11.113 1.935 0.706 0.363 0.750 0.500 N 1.503 13 residues pruned to eliminate duplicates Z: 14 13.983 1.853 0.458 0.569 0.923 0.462 N 1.454 13 residues pruned to eliminate duplicates Z: 7 8.130 1.978 0.439 0.514 0.833 0.500 N 1.379 7 residues pruned to eliminate duplicates Z: 14 10.957 1.887 0.634 0.366 0.769 0.385 CB 1.481 14 residues pruned to eliminate duplicates Z: 8 9.721 1.705 0.659 0.648 0.857 0.571 N 1.320 8 residues pruned to eliminate duplicates Z: 9 10.276 1.587 0.817 0.745 0.875 0.625 CB 1.156 9 residues pruned to eliminate duplicates Z: 9 10.097 1.637 0.615 0.664 0.875 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 7 6.455 1.831 0.481 0.552 0.667 0.333 N 1.387 6 residues pruned to eliminate duplicates Z: 6 10.003 2.030 0.136 0.839 1.000 0.600 CB 1.449 7 residues pruned to eliminate duplicates Z: 6 13.653 2.334 0.433 0.464 1.000 0.600 CB 1.893 8 residues pruned to eliminate duplicates Z: 7 12.945 2.130 1.190 0.404 0.833 0.667 CB 1.504 6 residues pruned to eliminate duplicates Z: 7 10.782 1.938 0.590 0.818 1.000 0.833 CB 1.084 7 residues pruned to eliminate duplicates Z: 11 13.167 2.165 0.329 0.514 0.900 0.600 CB 1.585 10 residues pruned to eliminate duplicates Z: 8 11.652 1.947 0.986 0.728 0.857 0.286 CB 1.082 8 residues pruned to eliminate duplicates Z: 14 13.240 2.017 0.407 0.485 0.923 0.462 CB 1.423 15 residues pruned to eliminate duplicates Z: 10 13.872 2.203 0.337 0.574 1.000 0.667 CB 1.462 11 residues pruned to eliminate duplicates Z: 14 22.016 2.065 0.667 0.765 1.000 0.769 CB 1.402 12 residues pruned to eliminate duplicates Z: 12 17.731 2.154 0.572 0.778 0.909 0.727 CB 1.359 12 residues pruned to eliminate duplicates Z: 11 22.189 2.347 0.333 0.818 1.000 0.900 CB 1.702 11 residues pruned to eliminate duplicates Z: 11 19.974 2.222 0.646 0.727 1.000 0.700 CB 1.408 11 residues pruned to eliminate duplicates Z: 10 13.251 2.074 0.864 0.596 0.778 0.444 CB 1.341 10 residues pruned to eliminate duplicates Z: 12 17.189 2.214 0.497 0.592 0.909 0.455 CB 1.575 12 residues pruned to eliminate duplicates Z: 13 16.226 2.119 0.551 0.697 0.833 0.500 CB 1.429 13 residues pruned to eliminate duplicates Z: 17 17.846 2.127 0.704 0.637 0.875 0.438 CB 1.237 17 residues pruned to eliminate duplicates Z: 11 24.262 2.204 0.772 0.807 1.000 0.600 CB 1.502 13 residues pruned to eliminate duplicates Z: 11 22.925 2.182 0.730 0.778 1.000 0.700 CB 1.502 11 residues pruned to eliminate duplicates Z: 11 23.807 2.219 0.818 0.852 1.000 0.800 CB 1.380 11 residues pruned to eliminate duplicates Z: 19 22.969 2.165 0.643 0.665 0.889 0.556 CB 1.469 19 residues pruned to eliminate duplicates Z: 16 16.494 2.105 0.423 0.730 0.867 0.733 CB 1.333 16 residues pruned to eliminate duplicates Z: 11 8.882 1.938 0.473 0.499 0.800 0.500 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 25.289 2.249 0.692 0.911 1.000 1.000 CB 1.421 12 residues pruned to eliminate duplicates Z: 18 19.780 2.134 0.490 0.773 0.824 0.706 CB 1.439 18 residues pruned to eliminate duplicates Z: 17 24.056 2.176 0.812 0.712 0.875 0.500 CB 1.439 17 residues pruned to eliminate duplicates Z: 12 27.899 2.196 0.865 0.907 1.000 1.000 CB 1.459 12 residues pruned to eliminate duplicates Z: 11 17.437 2.139 0.679 0.727 0.900 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 23 21.982 2.109 0.725 0.673 0.818 0.318 CB 1.343 22 residues pruned to eliminate duplicates Z: 14 22.252 2.075 1.049 0.850 0.923 0.538 CB 1.165 14 residues pruned to eliminate duplicates Z: 20 16.117 2.035 0.741 0.560 0.842 0.263 CB 1.169 20 residues pruned to eliminate duplicates Z: 19 13.190 2.063 0.491 0.582 0.833 0.389 CB 1.121 19 residues pruned to eliminate duplicates Z: 15 12.816 2.133 0.665 0.558 0.643 0.357 CB 1.418 15 residues pruned to eliminate duplicates Z: 26 29.229 2.108 0.816 0.766 0.960 0.400 CB 1.257 25 residues pruned to eliminate duplicates Z: 18 28.321 2.253 0.823 0.860 0.941 0.647 CB 1.307 18 residues pruned to eliminate duplicates Z: 22 33.190 2.191 0.830 0.825 1.000 0.476 CB 1.363 24 residues pruned to eliminate duplicates Z: 20 24.971 2.177 0.815 0.874 0.947 0.842 CB 1.113 20 residues pruned to eliminate duplicates Z: 25 16.500 2.050 0.607 0.543 0.708 0.500 CB 1.384 23 residues pruned to eliminate duplicates Z: 19 33.835 2.257 1.085 0.864 0.944 0.667 CB 1.316 21 residues pruned to eliminate duplicates Z: 9 12.675 1.929 0.668 0.604 1.000 0.750 CB 1.262 9 residues pruned to eliminate duplicates Z: 16 10.059 1.871 0.455 0.345 0.800 0.467 CB 1.412 14 residues pruned to eliminate duplicates Z: 6 3.360 1.687 0.022 0.299 1.000 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 12 3.294 1.663 0.803 0.094 0.636 0.273 CB 0.877 12 residues pruned to eliminate duplicates Z: 8 3.616 1.668 0.510 0.170 0.857 0.429 CB 0.945 8 residues pruned to eliminate duplicates Z: 9 4.277 1.763 0.394 0.313 0.750 0.625 CB 1.009 9 residues pruned to eliminate duplicates 246 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 10 E: 7 F: 7 G: 8 H: 7 I: 10 J: 10 K: 7 L: 17 M: 19 N: 9 O: 7 P: 9 Q: 11 R: 8 S: 14 T: 8 U: 13 V: 12 W: 32 CC for partial structure against native data = 13.78 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.638, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.684, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.681, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.679, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3326 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 638 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 21.325 1.977 0.848 0.781 0.833 0.833 N 1.578 B: 8 23.774 2.234 0.570 0.815 1.000 0.857 CB 1.948 8 residues pruned to eliminate duplicates C: 11 24.487 2.241 0.519 0.863 1.000 1.000 CB 1.669 12 residues pruned to eliminate duplicates D: 12 14.914 1.898 0.960 0.679 0.909 0.636 CB 1.127 E: 11 20.516 2.048 0.935 0.872 1.000 0.600 CB 1.193 F: 8 11.847 2.236 0.372 0.872 1.000 1.000 CB 1.064 G: 9 5.308 1.963 0.402 0.186 0.625 0.125 CB 1.591 H: 11 27.832 2.233 0.744 0.871 1.000 0.800 CB 1.648 12 residues pruned to eliminate duplicates I: 16 22.841 1.961 0.581 0.884 1.000 0.867 CB 1.375 J: 15 11.893 2.056 0.190 0.430 1.000 0.571 CB 1.396 K: 11 21.593 2.377 0.647 0.722 0.800 0.800 CB 1.785 11 residues pruned to eliminate duplicates L: 6 10.744 2.152 0.769 0.811 0.800 0.600 CB 1.203 M: 9 10.206 2.120 0.272 0.757 1.000 0.875 CB 1.065 9 residues pruned to eliminate duplicates N: 9 16.451 1.906 0.964 0.802 1.000 0.625 CB 1.194 9 residues pruned to eliminate duplicates O: 6 6.765 1.838 0.394 0.579 0.800 0.800 CB 1.368 P: 9 15.716 2.222 0.756 0.721 1.000 0.875 CB 1.167 Q: 7 8.758 2.195 0.356 0.758 0.833 0.667 CB 1.146 7 residues pruned to eliminate duplicates R: 7 6.320 2.203 -0.168 0.458 0.833 0.500 CB 1.761 9 residues pruned to eliminate duplicates S: 7 3.368 2.015 -0.004 0.345 0.833 0.500 CB 0.973 T: 9 8.608 1.846 0.358 0.514 1.000 0.750 CB 1.197 7 residues pruned to eliminate duplicates U: 11 13.022 1.856 0.642 0.669 0.900 0.500 CB 1.285 V: 14 8.582 1.994 0.324 0.478 0.769 0.308 CB 1.199 W: 8 4.295 2.031 0.001 0.440 0.857 0.571 CB 0.991 8 residues pruned to eliminate duplicates X: 20 6.583 1.741 0.238 0.361 0.789 0.421 CB 1.031 12 residues pruned to eliminate duplicates Y: 8 11.988 2.012 0.368 0.829 1.000 0.857 CB 1.239 6 residues pruned to eliminate duplicates Z: 6 7.645 2.137 0.192 0.492 0.800 0.400 O 1.691 Z: 8 2.188 1.757 0.390 0.208 0.429 0.286 N 1.115 Z: 17 20.851 2.017 0.418 0.889 1.000 0.812 CB 1.313 16 residues pruned to eliminate duplicates Z: 7 7.295 2.197 -0.194 0.659 0.833 0.667 CB 1.741 6 residues pruned to eliminate duplicates Z: 7 7.693 1.791 0.483 0.679 0.833 0.833 N 1.204 7 residues pruned to eliminate duplicates Z: 7 10.848 2.052 0.768 0.762 1.000 1.000 CB 0.967 Z: 7 3.965 1.947 -0.064 0.619 0.833 0.667 CB 0.952 Z: 9 17.161 2.134 0.632 0.812 0.750 0.625 CB 1.771 11 residues pruned to eliminate duplicates Z: 6 8.675 1.728 0.499 0.860 1.000 1.000 CB 1.101 Z: 6 5.798 1.492 0.775 0.823 1.000 0.800 N 0.740 Z: 7 6.592 1.905 0.247 0.853 1.000 0.667 CB 0.838 Z: 6 2.967 1.429 0.567 0.551 0.800 0.600 CB 0.705 Z: 6 7.075 2.110 0.293 0.858 0.800 0.600 CB 1.068 6 residues pruned to eliminate duplicates Z: 11 7.760 1.973 0.004 0.477 0.900 0.600 CB 1.409 7 residues pruned to eliminate duplicates Z: 6 6.847 1.910 0.142 0.547 0.800 0.800 O 1.677 Z: 7 9.853 2.203 0.041 0.669 0.833 0.500 O 1.801 7 residues pruned to eliminate duplicates Z: 8 6.994 1.972 0.601 0.500 0.571 0.286 CB 1.464 Z: 8 6.087 2.043 0.363 0.817 0.857 0.571 CB 0.732 8 residues pruned to eliminate duplicates Z: 10 11.589 2.119 0.451 0.636 0.889 0.667 CB 1.244 Z: 18 10.435 2.025 0.521 0.365 0.765 0.412 CB 1.242 16 residues pruned to eliminate duplicates Z: 13 23.612 2.066 0.695 0.917 1.000 0.917 CB 1.373 11 residues pruned to eliminate duplicates Z: 17 20.064 1.995 0.499 0.855 0.938 0.875 CB 1.320 17 residues pruned to eliminate duplicates Z: 9 4.671 1.664 0.469 0.326 0.750 0.375 CB 1.091 Z: 10 12.281 2.201 0.174 0.531 0.889 0.667 CB 1.729 11 residues pruned to eliminate duplicates Z: 11 15.630 1.929 0.551 0.822 0.900 0.800 CB 1.388 11 residues pruned to eliminate duplicates Z: 7 7.397 2.030 0.531 0.432 0.833 0.500 N 1.252 Z: 9 4.032 1.604 0.488 0.272 0.625 0.375 CB 1.238 Z: 6 9.506 2.275 0.282 0.738 1.000 0.600 CB 1.177 6 residues pruned to eliminate duplicates Z: 8 4.976 1.477 0.761 0.242 0.857 0.429 CB 1.136 Z: 7 5.394 1.786 -0.085 0.564 1.000 1.000 N 1.267 Z: 8 4.068 1.546 0.729 0.287 0.714 0.429 N 1.024 Z: 13 6.702 1.737 0.229 0.478 0.833 0.667 CB 1.113 Z: 7 2.660 1.888 -0.077 0.599 0.833 0.500 N 0.680 7 residues pruned to eliminate duplicates Z: 7 8.195 1.987 0.117 0.606 1.000 0.500 CB 1.364 Z: 10 7.565 1.687 0.384 0.795 0.889 0.667 CB 0.938 10 residues pruned to eliminate duplicates Z: 12 17.021 2.163 0.454 0.783 0.909 0.727 CB 1.399 12 residues pruned to eliminate duplicates Z: 7 11.113 2.015 0.397 0.690 1.000 0.500 CB 1.355 7 residues pruned to eliminate duplicates Z: 8 3.919 1.748 0.132 0.560 0.857 0.857 CB 0.823 Z: 15 14.791 1.854 0.403 0.810 0.929 0.857 CB 1.249 15 residues pruned to eliminate duplicates Z: 11 17.597 2.158 0.553 0.871 1.000 0.800 CB 1.211 11 residues pruned to eliminate duplicates Z: 10 9.056 1.805 0.933 0.685 0.889 0.667 CB 0.821 10 residues pruned to eliminate duplicates Z: 7 7.841 1.890 0.124 0.697 1.000 0.500 CB 1.259 7 residues pruned to eliminate duplicates Z: 18 20.671 2.114 0.754 0.834 0.941 0.647 CB 1.077 28 residues pruned to eliminate duplicates Z: 12 5.951 1.724 0.153 0.434 0.909 0.545 N 1.062 Z: 8 5.060 1.753 0.317 0.484 0.857 0.714 CB 0.982 7 residues pruned to eliminate duplicates Z: 6 7.404 1.924 0.530 0.584 0.800 0.600 O 1.297 Z: 8 6.410 1.833 0.486 0.564 0.857 0.571 CB 0.976 8 residues pruned to eliminate duplicates Z: 7 3.412 1.565 -0.003 0.459 0.833 0.667 CB 1.117 Z: 8 11.814 2.219 0.131 0.539 1.000 0.571 CB 1.713 Z: 12 6.569 1.812 0.366 0.727 0.727 0.455 CB 0.896 Z: 6 4.341 1.867 0.371 0.863 1.000 0.800 CB 0.556 6 residues pruned to eliminate duplicates Z: 10 7.483 1.895 0.338 0.405 1.000 0.444 CB 1.087 Z: 9 13.090 2.232 0.564 0.676 1.000 0.750 CB 1.128 9 residues pruned to eliminate duplicates Z: 12 10.468 1.808 0.042 0.830 1.000 0.818 CA 1.259 12 residues pruned to eliminate duplicates Z: 9 7.067 2.083 0.190 0.380 0.875 0.625 CB 1.308 Z: 6 5.682 2.181 -0.161 0.765 1.000 1.000 CB 1.098 Z: 6 4.546 1.861 0.006 0.552 1.000 0.600 O 1.032 5 residues pruned to eliminate duplicates Z: 9 4.236 1.768 0.310 0.165 0.875 0.250 CB 1.111 9 residues pruned to eliminate duplicates Z: 6 11.286 1.775 0.863 0.842 1.000 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 8 6.078 1.761 0.206 0.469 0.857 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 6 6.080 1.812 0.314 0.446 0.800 0.600 O 1.509 Z: 7 3.665 1.810 -0.127 0.318 1.000 0.500 CB 1.158 Z: 6 5.591 1.708 0.718 0.293 1.000 0.200 CB 1.074 Z: 11 19.101 2.123 0.570 0.738 1.000 0.500 CB 1.463 11 residues pruned to eliminate duplicates Z: 8 2.866 1.550 0.185 0.265 0.857 0.429 CB 0.900 Z: 8 14.354 2.181 0.594 0.901 1.000 1.000 CB 1.114 8 residues pruned to eliminate duplicates Z: 8 6.172 1.788 0.246 0.597 0.857 0.714 CB 1.114 8 residues pruned to eliminate duplicates Z: 7 8.531 2.033 0.175 0.618 0.833 0.500 CB 1.564 7 residues pruned to eliminate duplicates Z: 8 2.536 1.679 0.664 0.352 0.571 0.571 CB 0.705 8 residues pruned to eliminate duplicates Z: 8 5.029 1.768 0.562 0.518 0.714 0.429 CB 0.946 8 residues pruned to eliminate duplicates Z: 6 3.075 1.878 0.304 0.261 0.600 0.400 CA 1.230 Z: 9 3.634 1.744 0.857 0.181 0.625 0.375 CB 0.932 Z: 9 5.945 1.721 0.425 0.755 1.000 0.625 CB 0.683 Z: 10 7.550 1.861 0.601 0.709 0.778 0.556 CB 0.898 Z: 16 16.978 1.940 0.363 0.885 1.000 0.733 CB 1.197 16 residues pruned to eliminate duplicates Z: 17 18.851 1.939 0.297 0.893 0.938 0.812 CB 1.435 17 residues pruned to eliminate duplicates Z: 8 7.445 1.686 0.364 0.689 1.000 0.286 CB 1.029 Z: 8 7.713 1.688 0.556 0.383 0.857 0.429 CB 1.466 8 residues pruned to eliminate duplicates Z: 6 5.140 1.794 0.417 0.623 1.000 1.000 CB 0.805 6 residues pruned to eliminate duplicates Z: 8 3.252 1.875 0.540 0.179 0.571 0.143 CB 1.097 Z: 10 6.230 1.641 0.300 0.472 0.889 0.667 CB 1.127 8 residues pruned to eliminate duplicates 6 0.932 1.416 0.370 0.273 0.800 0.400 CB 0.348 ? Z: 8 8.467 1.850 0.174 0.640 1.000 0.429 CB 1.292 7 residues pruned to eliminate duplicates Z: 7 8.160 1.942 0.385 0.591 0.833 0.333 CB 1.363 7 residues pruned to eliminate duplicates Z: 6 5.746 1.591 1.000 0.841 1.000 0.800 CB 0.602 Z: 18 16.658 1.920 0.229 0.753 0.941 0.647 CB 1.451 12 residues pruned to eliminate duplicates Z: 6 2.213 1.218 0.902 0.349 0.800 0.400 CB 0.629 Z: 9 15.435 1.952 1.013 0.557 0.750 0.500 CA 1.752 9 residues pruned to eliminate duplicates Z: 15 16.406 2.094 0.762 0.773 0.857 0.714 CB 1.089 15 residues pruned to eliminate duplicates Z: 10 3.320 1.370 0.761 0.227 0.556 0.333 CB 1.135 Z: 6 7.575 1.738 0.838 0.476 1.000 0.800 CB 1.086 Z: 11 6.419 1.866 0.438 0.369 0.800 0.300 CB 1.088 Z: 8 6.392 2.051 0.000 0.801 0.714 0.571 CB 1.268 8 residues pruned to eliminate duplicates Z: 7 8.337 2.275 0.344 0.692 1.000 0.667 CB 0.934 Z: 6 3.277 1.453 0.281 0.428 0.800 0.600 N 1.061 Z: 6 4.866 1.708 0.195 0.486 1.000 0.400 CB 1.081 Z: 18 15.367 1.890 0.382 0.805 0.882 0.706 CB 1.240 18 residues pruned to eliminate duplicates Z: 6 4.486 1.871 0.345 0.340 0.800 0.400 N 1.187 6 1.908 1.331 0.577 0.375 0.800 0.400 CB 0.581 ? Z: 17 20.180 1.960 0.559 0.846 0.875 0.625 CB 1.402 17 residues pruned to eliminate duplicates 9 1.791 1.800 0.277 0.390 0.750 0.500 CB 0.413 ? Z: 7 9.748 1.895 0.186 0.741 1.000 0.500 CB 1.427 7 residues pruned to eliminate duplicates Z: 17 6.899 1.719 0.201 0.300 0.938 0.500 CB 1.114 4 residues pruned to eliminate duplicates Z: 9 11.318 1.781 0.542 0.812 1.000 0.750 CB 1.110 9 residues pruned to eliminate duplicates Z: 10 3.214 1.505 0.826 0.302 0.556 0.222 CB 0.875 Z: 6 3.076 1.486 0.390 0.292 0.800 0.400 O 1.051 Z: 17 18.783 1.984 0.367 0.862 1.000 0.625 CB 1.271 17 residues pruned to eliminate duplicates Z: 18 19.052 1.928 0.400 0.787 0.941 0.647 CB 1.414 18 residues pruned to eliminate duplicates Z: 6 3.837 1.615 1.000 0.480 0.600 0.200 CB 0.904 7 residues pruned to eliminate duplicates Z: 8 8.310 1.935 0.331 0.446 1.000 0.714 CB 1.289 7 residues pruned to eliminate duplicates Z: 6 4.316 2.013 0.168 0.879 1.000 1.000 CB 0.595 6 residues pruned to eliminate duplicates Z: 18 18.360 1.916 0.215 0.887 1.000 0.824 CB 1.379 18 residues pruned to eliminate duplicates Z: 7 2.484 1.684 0.009 0.288 0.667 0.167 CB 1.135 Z: 8 11.331 2.091 0.301 0.802 0.857 0.714 CB 1.411 8 residues pruned to eliminate duplicates Z: 7 3.656 1.708 0.241 0.717 0.667 0.500 CB 0.868 Z: 11 5.738 1.890 0.766 0.344 0.700 0.400 CB 0.921 Z: 6 3.888 1.466 0.180 0.426 1.000 0.800 CB 1.085 Z: 8 5.649 1.702 0.314 0.323 1.000 0.429 CB 1.159 Z: 6 3.741 1.670 -0.069 0.868 0.800 0.800 CB 0.983 Z: 10 9.889 1.732 1.131 0.731 0.778 0.667 CB 0.933 10 residues pruned to eliminate duplicates Z: 6 6.933 1.841 0.390 0.474 0.800 0.800 N 1.555 Z: 8 5.027 1.652 0.288 0.443 0.857 0.714 CB 1.105 5 residues pruned to eliminate duplicates Z: 8 6.062 1.670 0.575 0.428 0.857 0.714 CB 1.095 7 residues pruned to eliminate duplicates Z: 7 4.773 1.772 0.118 0.618 0.833 0.333 CB 1.055 8 residues pruned to eliminate duplicates Z: 6 2.651 1.667 0.154 0.418 0.600 0.400 N 1.120 Z: 12 6.346 1.787 0.441 0.398 0.818 0.455 CB 1.012 17 residues pruned to eliminate duplicates Z: 6 5.033 1.666 0.252 0.665 1.000 0.800 CB 0.926 Z: 7 6.445 1.816 0.416 0.548 0.667 0.667 O 1.465 7 residues pruned to eliminate duplicates Z: 6 3.833 1.348 0.341 0.690 1.000 0.600 CB 0.797 Z: 6 3.613 1.853 0.826 0.786 0.800 0.800 CB 0.464 Z: 10 4.411 1.397 0.634 0.266 0.889 0.444 CB 0.946 Z: 6 5.585 1.980 0.149 0.335 1.000 0.600 CB 1.315 Z: 19 13.610 2.025 0.646 0.848 1.000 0.722 CB 0.714 19 residues pruned to eliminate duplicates Z: 7 2.738 1.636 0.151 0.301 0.833 0.333 CB 0.889 Z: 9 3.098 1.452 0.390 0.208 0.750 0.500 CB 1.023 Z: 6 2.750 1.604 0.538 0.293 0.600 0.400 N 1.048 Z: 8 4.854 1.613 0.211 0.380 0.857 0.714 N 1.244 Z: 6 3.194 1.472 0.765 0.100 0.800 0.600 CB 1.145 Z: 6 2.661 1.419 0.829 0.306 0.800 0.600 N 0.711 6 1.593 1.263 0.668 0.224 0.600 0.400 CB 0.779 ? Z: 8 7.759 1.917 0.300 0.504 0.857 0.857 CB 1.368 Z: 7 2.411 1.293 0.159 0.519 0.833 0.500 CB 0.774 Z: 6 4.779 2.051 -0.199 0.746 1.000 0.400 CB 1.044 6 residues pruned to eliminate duplicates Z: 15 11.558 1.756 0.355 0.581 0.857 0.571 CB 1.400 14 residues pruned to eliminate duplicates Z: 6 3.084 1.793 0.024 0.431 0.800 0.400 CB 1.009 Z: 6 5.161 1.660 0.564 0.288 0.800 0.600 CA 1.411 Z: 8 5.668 1.495 0.473 0.544 0.857 0.714 O 1.087 8 residues pruned to eliminate duplicates Z: 6 2.908 1.471 0.728 0.298 0.600 0.400 CB 1.069 Z: 23 6.897 1.794 0.669 0.329 0.727 0.409 CB 0.815 23 residues pruned to eliminate duplicates Z: 6 3.387 1.388 1.047 0.308 0.600 0.200 CB 1.100 Z: 6 2.335 1.426 0.160 0.321 0.800 0.200 CB 0.961 6 residues pruned to eliminate duplicates Z: 7 4.813 1.562 0.430 0.322 1.000 0.333 CB 1.070 Z: 6 4.803 1.830 0.566 0.533 0.800 0.800 CB 0.906 6 residues pruned to eliminate duplicates Z: 12 5.428 1.653 0.402 0.381 0.818 0.364 N 0.980 11 residues pruned to eliminate duplicates Z: 11 4.056 1.964 -0.107 0.413 0.800 0.300 CB 1.001 11 residues pruned to eliminate duplicates Z: 6 3.386 1.380 0.178 0.535 0.800 0.400 N 1.125 Z: 8 3.084 1.626 0.134 0.306 0.714 0.286 CB 1.099 Z: 7 2.644 1.784 -0.218 0.347 0.833 0.500 CB 1.095 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 2.897 1.650 0.346 0.228 0.571 0.429 N 1.185 8 residues pruned to eliminate duplicates Z: 8 5.547 1.783 0.353 0.419 0.714 0.571 CB 1.325 8 residues pruned to eliminate duplicates Z: 6 3.372 2.013 0.220 0.404 0.600 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 11 11.121 2.158 0.308 0.428 1.000 0.500 CB 1.342 10 residues pruned to eliminate duplicates Z: 6 5.067 2.012 -0.004 0.359 1.000 0.400 CB 1.317 6 residues pruned to eliminate duplicates Z: 8 6.467 2.018 0.049 0.472 0.857 0.429 CB 1.386 8 residues pruned to eliminate duplicates Z: 13 9.182 1.964 0.209 0.419 0.833 0.500 CB 1.458 13 residues pruned to eliminate duplicates Z: 7 8.240 1.921 0.033 0.576 1.000 0.667 CB 1.576 7 residues pruned to eliminate duplicates Z: 10 8.972 2.180 0.006 0.518 0.778 0.778 CB 1.722 10 residues pruned to eliminate duplicates Z: 6 3.209 1.837 0.158 0.354 0.600 0.600 CB 1.317 5 residues pruned to eliminate duplicates Z: 6 7.651 1.893 0.826 0.332 1.000 0.600 CA 1.189 Z: 6 8.798 1.838 0.666 0.469 1.000 0.800 C 1.326 Z: 8 12.976 2.329 0.378 0.719 0.857 0.857 CB 1.464 13 residues pruned to eliminate duplicates Z: 9 9.661 2.259 0.304 0.687 0.875 0.875 CB 1.117 8 residues pruned to eliminate duplicates Z: 8 8.665 1.922 0.439 0.524 0.857 0.571 CB 1.349 8 residues pruned to eliminate duplicates Z: 6 3.588 1.589 0.188 0.295 0.800 0.400 CB 1.337 6 residues pruned to eliminate duplicates Z: 7 6.688 2.038 0.130 0.496 0.833 0.833 CB 1.428 7 residues pruned to eliminate duplicates Z: 7 7.166 1.986 0.369 0.506 0.833 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 12 4.721 1.930 0.202 0.295 0.818 0.273 CB 0.943 12 residues pruned to eliminate duplicates Z: 9 5.764 2.102 0.040 0.405 0.875 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 11 4.722 1.972 0.207 0.378 0.600 0.300 CB 1.191 11 residues pruned to eliminate duplicates Z: 9 6.559 2.071 0.304 0.382 0.625 0.500 CB 1.557 18 residues pruned to eliminate duplicates Z: 6 3.047 1.394 0.522 0.419 0.600 0.000 N 1.165 6 residues pruned to eliminate duplicates Z: 11 9.712 2.039 0.493 0.455 0.700 0.400 CB 1.509 11 residues pruned to eliminate duplicates Z: 18 6.661 1.825 0.351 0.351 0.647 0.353 CB 1.190 18 residues pruned to eliminate duplicates Z: 17 6.529 1.890 0.266 0.392 0.750 0.500 CB 1.020 16 residues pruned to eliminate duplicates Z: 6 5.369 2.129 0.042 0.286 0.800 0.400 CB 1.721 Z: 19 14.703 1.777 0.159 0.793 0.944 0.667 CB 1.378 17 residues pruned to eliminate duplicates Z: 17 19.910 2.063 0.150 0.901 1.000 0.812 CB 1.498 19 residues pruned to eliminate duplicates Z: 12 12.071 1.772 0.410 0.842 1.000 0.818 CB 1.085 12 residues pruned to eliminate duplicates Z: 7 5.484 1.752 0.479 0.682 0.833 0.667 CB 0.877 7 residues pruned to eliminate duplicates Z: 11 10.348 1.897 0.162 0.797 1.000 0.900 CB 1.144 11 residues pruned to eliminate duplicates Z: 12 11.569 1.894 0.246 0.722 0.909 0.727 CB 1.330 12 residues pruned to eliminate duplicates Z: 14 10.522 1.953 0.262 0.740 0.923 0.615 CB 1.035 14 residues pruned to eliminate duplicates Z: 15 12.464 1.855 0.357 0.703 1.000 0.357 CB 1.099 15 residues pruned to eliminate duplicates Z: 19 17.464 1.950 0.431 0.707 0.944 0.556 CB 1.293 19 residues pruned to eliminate duplicates Z: 17 19.655 2.011 0.483 0.823 0.938 0.812 CB 1.329 17 residues pruned to eliminate duplicates Z: 17 25.229 2.063 0.595 0.841 1.000 0.812 CB 1.430 17 residues pruned to eliminate duplicates Z: 17 24.874 2.022 0.550 0.903 1.000 0.812 CB 1.414 17 residues pruned to eliminate duplicates Z: 17 24.947 2.057 0.419 0.892 1.000 0.750 CB 1.535 17 residues pruned to eliminate duplicates Z: 17 21.487 1.989 0.416 0.872 1.000 0.875 CB 1.391 17 residues pruned to eliminate duplicates Z: 17 19.756 1.992 0.485 0.792 0.938 0.500 CB 1.378 17 residues pruned to eliminate duplicates Z: 13 7.901 1.764 0.194 0.515 0.917 0.583 CB 1.164 13 residues pruned to eliminate duplicates Z: 9 7.650 1.858 0.198 0.740 1.000 0.625 CB 0.980 9 residues pruned to eliminate duplicates Z: 10 10.327 1.915 0.216 0.747 1.000 0.556 CB 1.185 10 residues pruned to eliminate duplicates Z: 11 10.237 2.031 0.086 0.664 0.900 0.400 CB 1.401 11 residues pruned to eliminate duplicates Z: 19 12.482 1.696 0.665 0.487 0.833 0.444 CB 1.267 19 residues pruned to eliminate duplicates Z: 11 9.124 1.944 0.206 0.646 0.800 0.400 CB 1.341 11 residues pruned to eliminate duplicates Z: 12 11.148 1.994 0.117 0.772 0.909 0.364 N 1.305 12 residues pruned to eliminate duplicates Z: 22 14.465 1.765 0.459 0.609 0.857 0.333 CB 1.289 22 residues pruned to eliminate duplicates Z: 18 17.329 1.865 0.372 0.648 1.000 0.706 CB 1.431 18 residues pruned to eliminate duplicates Z: 17 17.394 1.877 0.500 0.685 1.000 0.688 CB 1.304 17 residues pruned to eliminate duplicates Z: 18 13.156 1.828 0.630 0.509 0.941 0.412 CB 1.128 18 residues pruned to eliminate duplicates Z: 19 16.655 1.895 0.433 0.686 0.889 0.444 CB 1.372 19 residues pruned to eliminate duplicates Z: 19 12.576 1.705 0.649 0.630 0.778 0.389 CB 1.200 19 residues pruned to eliminate duplicates Z: 11 8.245 1.838 0.555 0.602 0.800 0.500 N 1.035 11 residues pruned to eliminate duplicates Z: 15 7.820 1.768 0.517 0.535 0.786 0.571 N 0.958 15 residues pruned to eliminate duplicates Z: 11 10.672 1.821 0.537 0.699 0.900 0.400 N 1.118 11 residues pruned to eliminate duplicates Z: 18 16.758 1.824 0.501 0.855 0.882 0.647 N 1.242 18 residues pruned to eliminate duplicates Z: 6 3.891 1.772 0.294 0.290 0.800 0.400 CB 1.202 Z: 9 5.777 1.805 0.477 0.758 1.000 0.625 CB 0.609 9 residues pruned to eliminate duplicates Z: 8 5.786 1.823 0.228 0.704 1.000 0.429 CB 0.812 8 residues pruned to eliminate duplicates Z: 6 5.195 1.932 0.257 0.758 1.000 0.800 CB 0.760 6 residues pruned to eliminate duplicates 6 1.912 1.771 0.972 0.445 0.800 0.400 CB 0.324 ? Z: 7 4.697 1.811 1.030 0.571 0.833 0.333 CB 0.584 7 residues pruned to eliminate duplicates Z: 12 4.708 1.872 0.309 0.358 0.636 0.182 CB 1.060 11 residues pruned to eliminate duplicates Z: 9 16.920 2.059 0.501 0.828 1.000 0.750 CB 1.457 8 residues pruned to eliminate duplicates Z: 9 20.394 2.079 0.868 0.778 1.000 0.625 CB 1.453 9 residues pruned to eliminate duplicates Z: 9 16.892 2.081 0.514 0.806 1.000 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 9 15.041 2.119 0.386 0.757 1.000 0.750 CB 1.442 9 residues pruned to eliminate duplicates Z: 8 13.162 2.072 0.538 0.636 1.000 0.714 N 1.375 8 residues pruned to eliminate duplicates Z: 7 14.496 2.124 0.520 0.800 1.000 0.833 N 1.410 7 residues pruned to eliminate duplicates Z: 8 15.435 2.148 0.664 0.774 0.857 0.714 CB 1.494 8 residues pruned to eliminate duplicates Z: 9 15.007 2.096 0.482 0.600 0.875 0.625 CB 1.774 17 residues pruned to eliminate duplicates Z: 11 20.575 2.054 0.684 0.798 1.000 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 11 15.406 1.986 0.628 0.849 0.900 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 11 20.024 2.156 0.662 0.731 0.900 0.700 CB 1.595 10 residues pruned to eliminate duplicates Z: 12 17.335 1.968 0.771 0.788 0.909 0.545 CB 1.280 12 residues pruned to eliminate duplicates Z: 8 14.144 2.132 0.587 0.684 0.857 0.429 CB 1.558 8 residues pruned to eliminate duplicates Z: 12 18.816 2.065 0.718 0.756 1.000 0.636 CB 1.273 12 residues pruned to eliminate duplicates Z: 8 10.744 1.858 0.688 0.815 0.857 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 6 4.529 1.758 0.946 0.354 0.600 0.400 CB 1.156 6 residues pruned to eliminate duplicates Z: 8 14.615 1.891 0.774 0.644 1.000 0.286 N 1.439 6 residues pruned to eliminate duplicates Z: 10 10.438 1.615 0.722 0.586 1.000 0.444 N 1.152 10 residues pruned to eliminate duplicates Z: 9 9.395 1.815 0.609 0.674 1.000 0.375 CB 0.969 9 residues pruned to eliminate duplicates Z: 10 6.495 1.696 0.776 0.506 0.889 0.222 CB 0.804 10 residues pruned to eliminate duplicates Z: 7 3.373 1.381 0.774 0.401 0.667 0.500 CB 0.936 7 residues pruned to eliminate duplicates Z: 9 9.975 1.942 0.122 0.602 1.000 0.625 CB 1.468 15 residues pruned to eliminate duplicates Z: 7 5.232 1.720 0.258 0.643 0.667 0.333 N 1.296 7 residues pruned to eliminate duplicates Z: 12 9.592 1.879 0.433 0.377 0.909 0.273 N 1.347 8 residues pruned to eliminate duplicates Z: 7 12.303 1.981 0.405 0.708 1.000 0.500 N 1.494 7 residues pruned to eliminate duplicates Z: 12 9.033 1.902 0.304 0.517 0.727 0.545 N 1.484 13 residues pruned to eliminate duplicates Z: 9 10.113 1.654 0.631 0.659 0.875 0.625 CB 1.307 7 residues pruned to eliminate duplicates Z: 8 9.755 1.716 0.504 0.622 0.857 0.571 O 1.485 8 residues pruned to eliminate duplicates Z: 10 6.350 1.703 0.381 0.448 0.889 0.444 N 1.068 10 residues pruned to eliminate duplicates Z: 13 10.459 1.977 0.405 0.501 0.750 0.417 N 1.448 13 residues pruned to eliminate duplicates Z: 10 15.778 1.934 0.694 0.495 1.000 0.556 O 1.614 8 residues pruned to eliminate duplicates Z: 6 11.326 2.113 0.761 0.799 0.800 0.200 CB 1.309 6 residues pruned to eliminate duplicates Z: 16 9.975 1.853 0.375 0.331 0.867 0.333 N 1.403 22 residues pruned to eliminate duplicates Z: 6 7.198 1.965 0.534 0.378 0.800 0.400 N 1.521 6 residues pruned to eliminate duplicates Z: 24 10.065 1.778 0.211 0.462 0.783 0.478 CB 1.295 19 residues pruned to eliminate duplicates Z: 12 7.603 1.891 0.310 0.637 0.818 0.545 CB 0.995 12 residues pruned to eliminate duplicates Z: 10 6.343 1.967 0.004 0.420 0.889 0.333 CB 1.309 10 residues pruned to eliminate duplicates Z: 13 12.939 2.148 0.388 0.498 0.833 0.417 CB 1.506 14 residues pruned to eliminate duplicates Z: 13 9.080 2.000 0.354 0.500 0.750 0.333 CB 1.291 13 residues pruned to eliminate duplicates Z: 14 12.871 2.126 0.230 0.475 0.923 0.538 CB 1.517 14 residues pruned to eliminate duplicates Z: 15 11.158 1.981 0.310 0.498 0.857 0.571 CB 1.343 15 residues pruned to eliminate duplicates Z: 14 12.518 2.154 0.277 0.467 0.846 0.462 CB 1.544 14 residues pruned to eliminate duplicates Z: 15 12.180 2.085 0.193 0.449 1.000 0.429 CB 1.379 15 residues pruned to eliminate duplicates Z: 13 11.905 2.140 0.133 0.451 0.917 0.667 N 1.626 13 residues pruned to eliminate duplicates Z: 14 12.041 2.123 0.302 0.391 0.923 0.538 CB 1.469 14 residues pruned to eliminate duplicates Z: 15 9.929 1.992 0.101 0.434 0.929 0.357 CB 1.395 15 residues pruned to eliminate duplicates Z: 12 24.335 2.317 0.780 0.698 0.909 0.545 CB 1.634 12 residues pruned to eliminate duplicates Z: 12 25.326 2.307 0.795 0.695 0.909 0.545 CB 1.697 12 residues pruned to eliminate duplicates Z: 12 24.709 2.214 0.840 0.753 1.000 0.636 N 1.459 12 residues pruned to eliminate duplicates Z: 13 20.234 2.232 0.689 0.630 0.917 0.583 CB 1.496 13 residues pruned to eliminate duplicates Z: 13 20.018 2.168 0.861 0.637 0.833 0.583 CB 1.512 13 residues pruned to eliminate duplicates Z: 12 22.567 2.278 0.684 0.692 0.909 0.636 CB 1.637 12 residues pruned to eliminate duplicates Z: 11 32.218 2.418 0.785 0.777 1.000 0.800 CB 1.849 11 residues pruned to eliminate duplicates Z: 13 26.657 2.076 0.828 0.847 1.000 0.833 CB 1.506 13 residues pruned to eliminate duplicates Z: 15 19.925 2.042 0.656 0.683 0.929 0.571 CB 1.434 15 residues pruned to eliminate duplicates Z: 15 22.444 2.038 0.628 0.756 0.929 0.643 CB 1.549 15 residues pruned to eliminate duplicates Z: 8 5.506 2.074 0.325 0.513 0.571 0.143 CB 1.307 5 residues pruned to eliminate duplicates Z: 14 20.932 1.975 0.586 0.763 0.923 0.846 O 1.590 23 residues pruned to eliminate duplicates Z: 16 9.364 1.934 0.475 0.381 0.800 0.200 CB 1.202 12 residues pruned to eliminate duplicates Z: 14 22.736 2.065 0.914 0.801 0.923 0.692 CB 1.329 14 residues pruned to eliminate duplicates Z: 13 9.179 2.048 0.284 0.496 0.750 0.417 CB 1.350 13 residues pruned to eliminate duplicates Z: 28 14.632 2.007 0.424 0.387 0.889 0.407 CB 1.249 28 residues pruned to eliminate duplicates Z: 17 21.027 2.103 0.662 0.644 0.875 0.562 CB 1.503 16 residues pruned to eliminate duplicates Z: 13 27.876 2.065 0.793 0.893 1.000 0.667 CB 1.560 13 residues pruned to eliminate duplicates Z: 30 18.806 2.041 0.600 0.522 0.897 0.345 CB 1.167 30 residues pruned to eliminate duplicates Z: 25 15.751 1.962 0.859 0.436 0.750 0.250 CB 1.255 25 residues pruned to eliminate duplicates Z: 13 10.644 1.958 0.960 0.427 0.667 0.333 CB 1.296 13 residues pruned to eliminate duplicates Z: 9 7.108 1.994 0.732 0.633 0.625 0.250 N 1.028 9 residues pruned to eliminate duplicates Z: 10 9.130 1.986 0.883 0.602 0.667 0.444 N 1.109 10 residues pruned to eliminate duplicates Z: 27 25.483 2.045 0.733 0.623 0.846 0.577 CB 1.484 27 residues pruned to eliminate duplicates Z: 24 20.908 2.046 0.847 0.513 0.870 0.565 CB 1.310 24 residues pruned to eliminate duplicates Z: 13 20.338 2.150 0.776 0.850 0.833 0.500 CB 1.367 13 residues pruned to eliminate duplicates Z: 23 21.247 2.038 0.844 0.544 0.864 0.364 CB 1.337 23 residues pruned to eliminate duplicates Z: 17 11.638 1.998 0.497 0.283 0.875 0.438 CB 1.420 17 residues pruned to eliminate duplicates Z: 9 12.316 2.143 0.371 0.613 0.875 0.625 CB 1.522 Z: 9 12.607 2.104 0.506 0.567 1.000 0.375 CB 1.318 18 residues pruned to eliminate duplicates Z: 20 10.011 2.031 0.686 0.279 0.632 0.368 CB 1.364 20 residues pruned to eliminate duplicates Z: 14 5.784 1.776 0.532 0.198 0.846 0.385 CB 0.998 14 residues pruned to eliminate duplicates Z: 13 5.153 1.871 0.410 0.112 0.750 0.333 CB 1.228 13 residues pruned to eliminate duplicates Z: 14 7.017 1.855 0.384 0.280 0.769 0.154 CB 1.262 14 residues pruned to eliminate duplicates Z: 11 5.876 1.897 0.265 0.213 0.900 0.500 CB 1.206 11 residues pruned to eliminate duplicates Z: 16 6.039 1.787 0.508 0.349 0.667 0.267 CB 1.022 16 residues pruned to eliminate duplicates Z: 13 5.475 1.818 0.400 0.167 0.667 0.500 CB 1.396 13 residues pruned to eliminate duplicates Z: 10 4.042 1.910 0.077 0.162 0.889 0.444 CB 1.112 10 residues pruned to eliminate duplicates Z: 13 5.557 1.804 0.384 0.193 0.917 0.417 CB 1.012 13 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 9 E: 10 F: 6 G: 6 H: 7 I: 8 J: 9 K: 17 L: 19 M: 6 N: 9 O: 12 P: 8 Q: 14 R: 20 S: 14 T: 11 U: 45 V: 6 CC for partial structure against native data = 12.36 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.527, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.614, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.671, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.678, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.678, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.677, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.672, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3393 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 27.921 2.189 0.948 0.868 1.000 0.857 N 1.808 B: 11 21.756 2.199 0.551 0.691 1.000 0.600 CB 1.693 11 residues pruned to eliminate duplicates C: 12 19.112 2.111 0.514 0.730 0.909 0.818 CB 1.612 7 residues pruned to eliminate duplicates D: 10 18.804 2.299 0.451 0.781 1.000 0.889 CB 1.467 10 residues pruned to eliminate duplicates E: 11 24.161 2.137 1.158 0.809 1.000 0.600 CB 1.266 F: 7 5.731 1.861 0.007 0.642 1.000 0.833 CB 1.093 G: 10 16.460 2.064 0.550 0.745 0.889 0.667 CB 1.551 H: 6 3.398 1.925 0.484 0.500 0.600 0.600 CB 0.886 I: 12 22.058 2.151 1.102 0.819 0.818 0.636 N 1.362 12 residues pruned to eliminate duplicates J: 8 5.547 1.793 0.133 0.452 0.857 0.571 N 1.264 K: 9 14.170 2.148 0.528 0.686 0.875 0.750 CB 1.472 L: 19 6.503 1.914 0.603 0.290 0.667 0.278 CB 0.948 M: 26 11.114 1.959 0.255 0.341 0.840 0.320 CB 1.280 10 residues pruned to eliminate duplicates N: 10 8.464 2.007 0.142 0.618 0.889 0.444 CB 1.239 O: 18 20.334 1.933 0.442 0.852 1.000 0.706 CB 1.308 P: 8 6.170 1.709 0.532 0.349 0.714 0.571 CB 1.469 Q: 7 2.229 1.745 0.038 0.404 0.667 0.667 N 0.833 R: 12 15.978 1.909 0.851 0.790 0.909 0.545 CB 1.163 11 residues pruned to eliminate duplicates S: 8 10.342 1.773 0.287 0.882 1.000 1.000 CB 1.240 T: 17 21.016 1.986 0.405 0.862 0.938 0.750 CB 1.475 17 residues pruned to eliminate duplicates U: 8 13.186 1.911 0.489 0.841 1.000 0.857 CB 1.306 V: 18 14.382 1.974 0.265 0.830 0.882 0.706 CB 1.190 W: 7 10.764 2.236 0.214 0.860 1.000 1.000 CB 1.190 X: 11 26.145 2.234 0.725 0.720 1.000 0.900 N 1.759 13 residues pruned to eliminate duplicates Y: 6 3.474 1.747 0.044 0.491 0.800 0.600 O 1.074 6 residues pruned to eliminate duplicates Z: 7 7.216 1.807 0.413 0.405 0.833 0.667 CB 1.529 8 residues pruned to eliminate duplicates Z: 9 5.775 1.698 0.041 0.514 0.875 0.625 CB 1.302 Z: 6 3.497 1.837 -0.189 0.654 0.800 0.400 CB 1.137 Z: 7 9.681 2.160 0.370 0.857 1.000 0.500 CB 0.984 7 residues pruned to eliminate duplicates Z: 7 12.227 1.944 0.395 0.755 1.000 0.500 CB 1.467 6 residues pruned to eliminate duplicates Z: 17 20.514 2.037 0.262 0.911 1.000 0.875 CB 1.414 17 residues pruned to eliminate duplicates Z: 10 19.808 1.983 0.980 0.794 0.889 0.556 N 1.463 10 residues pruned to eliminate duplicates Z: 7 9.480 2.111 0.214 0.496 0.833 0.500 O 1.819 Z: 10 12.417 2.093 0.102 0.603 1.000 0.778 CB 1.626 Z: 6 7.665 1.857 0.896 0.600 0.600 0.600 CA 1.476 6 residues pruned to eliminate duplicates Z: 8 16.469 2.248 0.574 0.702 1.000 0.857 N 1.464 Z: 11 5.624 1.754 0.181 0.318 0.900 0.600 CB 1.166 11 residues pruned to eliminate duplicates Z: 17 12.489 1.827 0.321 0.710 0.875 0.625 CB 1.221 17 residues pruned to eliminate duplicates Z: 7 11.702 2.089 0.240 0.745 1.000 0.833 CB 1.482 Z: 8 10.946 2.057 0.107 0.895 0.857 0.857 CB 1.519 8 residues pruned to eliminate duplicates Z: 7 18.902 2.257 0.713 0.760 1.000 0.667 CB 1.585 Z: 9 7.078 1.850 0.119 0.553 0.875 0.500 CB 1.312 8 residues pruned to eliminate duplicates Z: 8 7.607 1.976 0.474 0.523 0.857 0.429 CB 1.126 7 residues pruned to eliminate duplicates Z: 9 8.779 1.892 0.254 0.740 1.000 0.625 CB 1.054 9 residues pruned to eliminate duplicates Z: 11 10.861 1.790 0.277 0.737 1.000 0.800 CB 1.215 10 residues pruned to eliminate duplicates Z: 8 8.831 1.885 0.431 0.475 0.857 0.571 CB 1.481 Z: 8 8.408 1.839 0.333 0.684 1.000 1.000 CB 1.094 8 residues pruned to eliminate duplicates Z: 8 8.815 1.835 -0.039 0.905 1.000 0.857 CB 1.344 8 residues pruned to eliminate duplicates Z: 9 4.527 1.634 0.121 0.338 0.875 0.250 N 1.192 Z: 10 3.694 1.787 -0.063 0.389 0.778 0.556 CB 1.064 Z: 8 4.402 1.614 0.445 0.792 0.714 0.571 CB 0.773 8 residues pruned to eliminate duplicates Z: 7 7.114 2.044 0.441 0.670 0.833 0.667 CB 1.012 Z: 8 10.686 1.851 0.384 0.520 1.000 0.571 CB 1.546 Z: 7 8.304 1.768 0.766 0.401 1.000 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 7 8.625 1.877 0.489 0.545 0.833 0.500 O 1.447 7 residues pruned to eliminate duplicates Z: 7 5.923 1.859 0.192 0.483 0.833 0.333 CB 1.332 Z: 7 6.632 1.772 0.343 0.570 0.833 0.500 CB 1.276 Z: 6 2.259 1.396 0.196 0.298 0.800 0.600 N 0.948 Z: 8 3.401 1.455 0.151 0.475 0.857 0.571 C 0.918 Z: 7 7.142 2.016 0.120 0.510 0.833 0.500 O 1.534 Z: 8 7.947 1.885 0.166 0.811 0.857 0.714 CB 1.216 Z: 9 5.377 2.002 -0.044 0.548 0.875 0.625 CB 1.084 11 residues pruned to eliminate duplicates Z: 8 13.049 1.902 1.136 0.761 0.857 0.571 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 4.125 1.858 0.145 0.362 0.800 0.600 CB 1.257 Z: 6 2.146 1.475 0.804 0.463 0.600 0.400 C 0.625 Z: 6 4.645 1.540 0.585 0.676 0.600 0.600 N 1.206 Z: 12 4.297 1.813 0.140 0.348 0.636 0.636 CB 1.160 Z: 17 18.490 1.955 0.227 0.798 1.000 0.750 CB 1.485 18 residues pruned to eliminate duplicates Z: 17 7.542 2.069 0.227 0.354 0.750 0.375 CB 1.160 17 residues pruned to eliminate duplicates Z: 20 13.870 1.886 0.266 0.740 0.789 0.526 CB 1.360 20 residues pruned to eliminate duplicates Z: 8 5.644 1.842 0.006 0.476 1.000 0.571 CB 1.179 Z: 6 3.601 1.587 0.528 0.507 0.800 0.800 N 0.825 Z: 6 2.971 1.505 -0.119 0.425 0.800 0.600 O 1.353 Z: 8 16.940 2.119 0.375 0.850 1.000 0.714 CB 1.627 8 residues pruned to eliminate duplicates Z: 11 24.376 2.375 0.468 0.765 1.000 0.700 CB 1.748 11 residues pruned to eliminate duplicates Z: 6 9.326 2.175 0.165 0.787 0.800 0.800 CB 1.599 6 residues pruned to eliminate duplicates Z: 7 10.176 2.021 0.509 0.512 0.833 0.667 O 1.615 Z: 6 3.072 1.656 0.803 0.746 0.800 0.600 CB 0.462 4 residues pruned to eliminate duplicates Z: 8 6.020 1.831 0.162 0.457 0.714 0.429 O 1.564 8 residues pruned to eliminate duplicates Z: 7 5.580 1.775 0.439 0.447 0.667 0.333 CB 1.413 7 residues pruned to eliminate duplicates Z: 9 10.655 2.100 0.592 0.689 1.000 0.875 CB 0.948 8 residues pruned to eliminate duplicates Z: 6 4.748 1.826 0.150 0.354 1.000 0.400 CB 1.184 Z: 9 19.450 2.152 0.914 0.457 1.000 0.375 CB 1.744 9 residues pruned to eliminate duplicates Z: 11 7.881 1.964 0.350 0.414 0.900 0.300 CB 1.143 12 residues pruned to eliminate duplicates Z: 7 4.365 2.022 -0.238 0.615 1.000 0.667 CB 1.036 6 residues pruned to eliminate duplicates Z: 14 11.222 2.129 0.271 0.354 0.846 0.308 CB 1.592 16 residues pruned to eliminate duplicates Z: 8 5.081 1.709 0.024 0.614 0.857 0.714 CB 1.149 Z: 12 17.858 2.017 0.602 0.852 0.909 0.727 CB 1.356 12 residues pruned to eliminate duplicates Z: 8 5.260 1.825 0.027 0.851 1.000 0.857 CB 0.786 Z: 7 11.683 2.088 0.584 0.837 1.000 0.667 CB 1.079 7 residues pruned to eliminate duplicates Z: 7 6.853 1.795 0.487 0.587 0.833 0.667 CB 1.157 Z: 17 8.606 1.818 0.306 0.795 0.875 0.688 CB 0.800 Z: 19 18.716 1.996 0.296 0.795 0.889 0.611 CB 1.481 17 residues pruned to eliminate duplicates Z: 16 16.083 1.988 0.148 0.914 1.000 0.933 CB 1.286 16 residues pruned to eliminate duplicates Z: 11 11.397 1.971 0.147 0.887 1.000 0.800 CB 1.149 11 residues pruned to eliminate duplicates Z: 8 10.570 1.757 0.392 0.610 1.000 0.571 CB 1.471 Z: 20 15.741 1.941 0.331 0.771 0.789 0.579 CB 1.393 19 residues pruned to eliminate duplicates Z: 6 2.494 1.603 0.251 0.286 0.600 0.400 O 1.180 Z: 6 9.456 2.072 0.292 0.796 1.000 0.800 CB 1.219 Z: 7 5.930 1.864 -0.021 0.739 1.000 0.500 CB 1.070 6 residues pruned to eliminate duplicates Z: 6 8.354 1.888 0.228 0.659 1.000 0.800 CB 1.391 8 residues pruned to eliminate duplicates Z: 11 8.988 1.715 0.668 0.754 0.900 0.600 CB 0.880 9 residues pruned to eliminate duplicates Z: 7 4.710 1.706 0.438 0.366 0.667 0.500 N 1.358 Z: 13 11.888 1.999 0.251 0.508 1.000 0.417 CB 1.362 11 residues pruned to eliminate duplicates Z: 17 24.527 1.977 0.678 0.867 0.938 0.688 CB 1.442 18 residues pruned to eliminate duplicates Z: 7 11.186 1.947 0.828 0.488 1.000 0.500 CB 1.299 Z: 19 16.677 1.978 0.196 0.800 0.889 0.667 CB 1.437 20 residues pruned to eliminate duplicates Z: 7 4.722 1.818 -0.020 0.596 0.833 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 6 2.511 1.769 0.443 0.212 0.800 0.200 CB 0.772 5 residues pruned to eliminate duplicates Z: 17 10.552 2.026 0.255 0.339 0.875 0.500 CB 1.414 17 residues pruned to eliminate duplicates Z: 7 2.588 1.425 0.549 0.254 0.667 0.500 O 0.952 Z: 24 25.722 1.903 0.920 0.767 0.913 0.696 CB 1.269 18 residues pruned to eliminate duplicates 6 0.420 1.612 0.595 0.157 0.400 0.400 CB 0.278 ? Z: 9 8.588 1.981 0.539 0.540 0.875 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 9 4.302 1.641 0.350 0.269 0.750 0.375 CB 1.190 Z: 7 3.936 1.473 0.216 0.555 0.833 0.667 CB 1.021 Z: 6 5.533 1.775 0.446 0.521 0.800 0.800 CB 1.181 6 residues pruned to eliminate duplicates Z: 6 7.930 1.696 0.542 0.847 1.000 0.800 CB 1.007 Z: 14 6.638 1.587 0.637 0.258 0.846 0.538 CB 1.105 Z: 16 8.560 1.732 0.769 0.773 0.733 0.333 CB 0.773 17 residues pruned to eliminate duplicates Z: 7 3.452 1.661 0.495 0.297 0.833 0.333 CB 0.855 Z: 7 3.102 1.370 0.424 0.246 0.833 0.333 O 1.043 7 residues pruned to eliminate duplicates Z: 8 4.866 1.571 0.888 0.789 0.857 0.714 CB 0.561 6 residues pruned to eliminate duplicates 6 1.210 1.368 0.898 0.254 0.800 0.200 CB 0.345 ? Z: 11 12.358 1.820 0.103 0.826 1.000 0.800 CA 1.468 11 residues pruned to eliminate duplicates Z: 6 5.404 1.977 0.074 0.527 1.000 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 7 7.317 1.621 0.622 0.727 0.833 0.500 CB 1.110 Z: 8 3.824 1.798 0.023 0.598 0.714 0.286 N 1.002 Z: 17 17.251 1.997 0.431 0.855 0.875 0.625 CB 1.273 17 residues pruned to eliminate duplicates Z: 7 3.794 1.553 0.693 0.337 0.500 0.333 CA 1.407 Z: 17 23.002 1.964 0.622 0.853 0.938 0.750 CB 1.423 17 residues pruned to eliminate duplicates Z: 16 9.736 1.949 0.483 0.411 0.867 0.467 CB 1.101 16 residues pruned to eliminate duplicates Z: 8 14.619 2.268 0.518 0.862 1.000 1.000 CB 1.179 7 residues pruned to eliminate duplicates Z: 6 3.830 1.373 0.777 0.294 0.800 0.600 CB 1.105 Z: 9 6.130 1.528 0.419 0.550 0.875 0.625 CB 1.088 7 residues pruned to eliminate duplicates Z: 21 16.827 1.869 0.185 0.798 0.950 0.650 CB 1.378 21 residues pruned to eliminate duplicates Z: 8 5.648 1.629 0.501 0.398 0.857 0.571 N 1.134 Z: 6 8.091 1.839 0.635 0.647 0.800 0.800 CA 1.311 Z: 6 2.973 1.750 -0.046 0.449 0.600 0.400 CB 1.399 Z: 6 3.569 1.836 0.369 0.597 0.800 0.400 CB 0.723 6 residues pruned to eliminate duplicates Z: 6 6.901 1.774 0.432 0.714 1.000 0.600 CB 1.001 6 residues pruned to eliminate duplicates Z: 6 3.020 1.656 0.295 0.355 0.600 0.600 CB 1.228 6 residues pruned to eliminate duplicates Z: 9 8.173 2.048 0.461 0.402 0.750 0.500 CB 1.427 Z: 6 2.574 1.768 0.529 0.321 0.600 0.600 CB 0.864 Z: 9 3.193 1.284 0.463 0.336 0.875 0.375 CB 0.822 Z: 6 3.346 1.320 0.155 0.688 0.800 0.600 N 1.032 Z: 6 4.546 1.744 0.471 0.423 0.600 0.400 N 1.431 Z: 11 6.414 1.670 0.356 0.408 0.800 0.300 CB 1.234 6 residues pruned to eliminate duplicates Z: 9 3.673 1.355 0.863 0.283 0.625 0.500 N 1.051 Z: 13 3.930 1.529 0.164 0.234 0.833 0.333 CB 1.041 9 residues pruned to eliminate duplicates Z: 12 6.065 1.673 0.769 0.217 0.636 0.455 CB 1.354 Z: 8 6.166 2.099 -0.166 0.730 1.000 0.286 CB 1.082 8 residues pruned to eliminate duplicates Z: 7 3.050 1.775 -0.039 0.541 0.833 0.833 CB 0.842 Z: 18 13.185 2.037 0.251 0.422 0.941 0.588 CB 1.445 25 residues pruned to eliminate duplicates Z: 6 6.071 1.901 0.353 0.476 0.800 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 9 2.759 1.605 0.032 0.360 0.625 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 7 12.569 2.074 0.331 0.769 1.000 0.667 CB 1.465 7 residues pruned to eliminate duplicates Z: 8 6.487 1.546 0.349 0.435 1.000 0.429 CB 1.257 Z: 7 2.766 1.538 0.516 0.246 0.667 0.500 C 0.974 Z: 6 3.669 1.636 0.144 0.499 0.800 0.600 N 1.097 Z: 6 3.372 1.610 0.457 0.296 0.800 0.600 CB 1.009 Z: 6 6.517 1.654 0.498 0.701 0.800 0.800 CB 1.224 5 residues pruned to eliminate duplicates Z: 6 7.445 1.655 0.421 0.532 1.000 0.600 CB 1.372 6 1.981 1.171 1.148 0.303 0.600 0.400 N 0.731 ? Z: 6 4.436 1.711 0.681 0.730 0.800 0.600 CB 0.700 6 residues pruned to eliminate duplicates Z: 6 2.511 1.398 0.659 0.281 0.600 0.400 N 1.033 Z: 11 5.224 1.551 0.158 0.425 0.900 0.400 N 1.105 7 residues pruned to eliminate duplicates Z: 14 8.940 1.721 0.434 0.458 0.923 0.538 CB 1.136 10 residues pruned to eliminate duplicates Z: 8 8.373 1.959 0.301 0.325 0.857 0.429 C 1.757 8 residues pruned to eliminate duplicates Z: 8 4.610 2.047 -0.006 0.535 0.857 0.571 CB 0.965 8 residues pruned to eliminate duplicates Z: 7 3.438 1.555 0.373 0.478 0.667 0.333 N 1.009 Z: 6 3.512 1.847 0.330 0.266 0.600 0.200 CB 1.392 8 1.307 1.544 0.142 0.318 0.857 0.429 CB 0.400 ? Z: 11 3.483 1.482 0.545 0.207 0.600 0.400 N 1.134 Z: 6 5.350 1.412 0.196 0.617 1.000 0.600 CA 1.268 Z: 19 10.059 1.975 0.392 0.269 0.778 0.500 CB 1.442 19 residues pruned to eliminate duplicates Z: 20 5.936 1.685 0.079 0.342 0.842 0.526 CB 1.056 20 residues pruned to eliminate duplicates Z: 8 5.106 1.847 0.388 0.394 0.714 0.571 CB 1.178 8 residues pruned to eliminate duplicates Z: 6 6.366 2.110 0.200 0.546 1.000 0.600 CB 1.076 Z: 6 4.872 1.746 0.589 0.288 1.000 0.600 N 0.996 Z: 7 3.057 1.845 -0.051 0.631 0.667 0.500 CB 0.946 6 residues pruned to eliminate duplicates Z: 11 6.074 1.898 0.367 0.304 0.800 0.300 CB 1.151 Z: 7 6.249 1.680 0.980 0.616 0.667 0.333 CB 1.031 6 0.987 1.889 -0.286 0.125 0.600 0.400 CB 0.874 ? Z: 8 5.484 1.728 0.213 0.336 0.857 0.714 N 1.380 8 residues pruned to eliminate duplicates Z: 8 9.514 1.803 0.290 0.766 0.857 0.714 O 1.425 8 residues pruned to eliminate duplicates Z: 6 3.244 1.515 0.246 0.298 0.800 0.400 CA 1.204 6 1.316 1.419 0.147 0.408 0.600 0.400 CB 0.663 ? Z: 17 14.261 1.720 0.589 0.822 0.875 0.688 CB 1.128 17 residues pruned to eliminate duplicates Z: 6 5.454 1.563 0.290 0.649 1.000 0.600 CB 1.053 Z: 12 7.093 1.886 0.445 0.507 0.818 0.636 CB 0.952 Z: 7 2.559 1.422 0.355 0.352 0.833 0.833 CB 0.763 Z: 6 2.422 1.188 0.473 0.417 0.800 0.600 CB 0.844 Z: 7 5.046 1.747 0.123 0.376 0.833 0.500 CB 1.439 6 residues pruned to eliminate duplicates Z: 8 6.763 2.213 0.099 0.700 0.857 0.571 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 3.449 1.833 -0.058 0.340 0.714 0.429 CB 1.259 Z: 6 3.118 1.897 0.186 0.467 0.600 0.600 CB 1.069 Z: 9 9.644 1.845 0.751 0.701 1.000 0.625 N 0.878 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.434 1.523 0.008 0.411 0.800 0.600 CA 0.972 6 residues pruned to eliminate duplicates Z: 12 7.560 2.096 0.132 0.574 0.818 0.455 CB 1.094 9 residues pruned to eliminate duplicates Z: 6 3.377 1.783 0.402 0.264 0.600 0.600 N 1.317 6 residues pruned to eliminate duplicates Z: 8 8.633 1.958 0.267 0.487 0.857 0.429 O 1.554 8 residues pruned to eliminate duplicates Z: 7 10.658 2.121 0.492 0.440 0.833 0.500 O 1.756 14 residues pruned to eliminate duplicates Z: 6 2.964 1.622 -0.069 0.381 0.800 0.800 N 1.245 Z: 7 7.616 1.925 0.024 0.542 1.000 0.667 N 1.515 5 residues pruned to eliminate duplicates Z: 8 6.112 1.816 0.154 0.430 0.857 0.571 N 1.383 8 residues pruned to eliminate duplicates Z: 6 10.741 1.999 0.216 0.652 1.000 1.000 CB 1.715 8 residues pruned to eliminate duplicates Z: 9 7.290 1.947 0.146 0.783 1.000 0.750 CB 0.900 10 residues pruned to eliminate duplicates Z: 9 7.311 1.921 0.648 0.693 0.875 0.500 CB 0.782 9 residues pruned to eliminate duplicates Z: 7 8.357 1.947 0.649 0.875 1.000 0.833 CB 0.773 7 residues pruned to eliminate duplicates Z: 8 8.390 1.967 0.479 0.800 1.000 0.429 CB 0.839 8 residues pruned to eliminate duplicates Z: 7 6.761 1.842 0.620 0.686 1.000 0.833 CB 0.780 7 residues pruned to eliminate duplicates Z: 11 6.084 2.028 0.320 0.293 0.800 0.500 CB 1.133 18 residues pruned to eliminate duplicates Z: 6 3.611 1.691 0.239 0.350 0.800 0.400 CB 1.133 5 residues pruned to eliminate duplicates Z: 6 2.233 1.317 0.387 0.437 1.000 0.400 N 0.584 6 residues pruned to eliminate duplicates Z: 8 4.319 1.710 -0.045 0.363 0.857 0.286 CB 1.352 8 residues pruned to eliminate duplicates Z: 7 4.989 1.905 0.108 0.486 0.667 0.333 N 1.469 7 residues pruned to eliminate duplicates Z: 7 4.374 1.735 0.086 0.459 0.667 0.667 CB 1.482 7 residues pruned to eliminate duplicates Z: 7 8.021 1.921 0.469 0.540 0.833 0.667 CB 1.339 Z: 6 10.345 2.029 0.582 0.466 1.000 0.600 CA 1.492 7 residues pruned to eliminate duplicates Z: 8 7.092 1.912 0.373 0.421 0.857 0.714 CB 1.293 7 residues pruned to eliminate duplicates Z: 8 4.135 1.819 -0.023 0.532 0.857 0.571 CB 0.994 8 residues pruned to eliminate duplicates Z: 6 8.236 2.121 0.945 0.364 0.800 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 8 5.395 2.003 -0.060 0.466 0.857 0.429 CB 1.308 8 residues pruned to eliminate duplicates Z: 8 8.485 2.014 0.339 0.544 0.857 0.429 CB 1.330 Z: 8 10.067 2.085 0.386 0.581 0.857 0.857 CB 1.421 23 residues pruned to eliminate duplicates Z: 11 17.498 1.994 0.293 0.905 1.000 0.800 N 1.527 11 residues pruned to eliminate duplicates Z: 18 16.783 1.929 0.140 0.850 1.000 0.706 CB 1.371 18 residues pruned to eliminate duplicates Z: 10 5.739 1.681 0.227 0.569 0.889 0.667 CB 0.976 10 residues pruned to eliminate duplicates Z: 12 8.682 1.913 0.627 0.408 0.727 0.364 CB 1.273 12 residues pruned to eliminate duplicates Z: 13 11.378 1.901 0.571 0.578 0.833 0.500 CB 1.225 13 residues pruned to eliminate duplicates Z: 13 15.108 2.033 0.362 0.809 1.000 0.667 CB 1.203 13 residues pruned to eliminate duplicates Z: 19 15.429 1.912 0.504 0.784 0.889 0.667 CB 1.108 19 residues pruned to eliminate duplicates Z: 16 12.841 1.861 0.486 0.658 0.933 0.667 CB 1.109 16 residues pruned to eliminate duplicates Z: 17 10.081 1.839 0.434 0.571 0.812 0.250 CB 1.099 17 residues pruned to eliminate duplicates Z: 16 17.118 2.011 0.629 0.756 0.800 0.533 CB 1.343 16 residues pruned to eliminate duplicates Z: 18 19.240 1.994 0.466 0.839 0.882 0.765 CB 1.351 18 residues pruned to eliminate duplicates Z: 17 22.345 2.072 0.408 0.875 1.000 0.688 CB 1.393 17 residues pruned to eliminate duplicates Z: 17 22.398 2.054 0.448 0.889 1.000 0.625 CB 1.355 17 residues pruned to eliminate duplicates Z: 29 16.092 1.925 0.464 0.644 0.821 0.464 CB 1.148 29 residues pruned to eliminate duplicates Z: 19 16.666 1.916 0.626 0.793 0.889 0.556 CB 1.096 19 residues pruned to eliminate duplicates Z: 10 8.796 1.873 0.506 0.520 0.667 0.333 CB 1.528 10 residues pruned to eliminate duplicates Z: 13 12.413 1.967 0.536 0.649 0.833 0.667 CB 1.239 13 residues pruned to eliminate duplicates Z: 13 8.712 1.662 0.497 0.473 0.833 0.500 CB 1.247 13 residues pruned to eliminate duplicates Z: 20 15.652 1.922 0.339 0.672 0.895 0.526 CB 1.330 20 residues pruned to eliminate duplicates Z: 20 19.766 1.934 0.397 0.733 0.895 0.789 CB 1.521 20 residues pruned to eliminate duplicates Z: 20 19.912 1.977 0.326 0.777 0.947 0.684 CB 1.440 19 residues pruned to eliminate duplicates Z: 16 19.794 2.034 0.330 0.792 0.933 0.800 CB 1.566 16 residues pruned to eliminate duplicates Z: 25 16.393 1.770 0.299 0.756 0.875 0.542 CB 1.325 25 residues pruned to eliminate duplicates Z: 18 16.671 1.943 0.447 0.703 0.882 0.529 CB 1.355 18 residues pruned to eliminate duplicates Z: 8 13.881 2.096 0.338 0.674 1.000 0.714 CB 1.594 8 residues pruned to eliminate duplicates Z: 18 21.351 2.033 0.362 0.818 0.941 0.824 CB 1.508 18 residues pruned to eliminate duplicates Z: 18 18.775 2.028 0.272 0.786 0.941 0.824 CB 1.459 18 residues pruned to eliminate duplicates Z: 21 18.042 1.939 0.378 0.702 0.850 0.600 CB 1.478 21 residues pruned to eliminate duplicates Z: 23 16.140 1.890 0.277 0.694 0.864 0.591 CB 1.382 20 residues pruned to eliminate duplicates Z: 21 19.617 1.956 0.307 0.762 0.950 0.650 CB 1.431 21 residues pruned to eliminate duplicates Z: 21 15.154 1.913 0.255 0.714 0.850 0.700 CB 1.368 21 residues pruned to eliminate duplicates Z: 21 17.452 1.934 0.355 0.727 0.900 0.550 CB 1.349 21 residues pruned to eliminate duplicates Z: 11 10.613 1.985 0.633 0.338 0.900 0.200 CB 1.372 6 residues pruned to eliminate duplicates Z: 9 18.475 2.140 0.563 0.806 1.000 0.750 CB 1.495 10 residues pruned to eliminate duplicates Z: 10 13.062 1.964 0.450 0.720 1.000 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 10 15.886 2.028 0.523 0.708 1.000 0.556 CB 1.420 9 residues pruned to eliminate duplicates Z: 10 13.228 1.924 0.327 0.771 1.000 0.889 CB 1.359 10 residues pruned to eliminate duplicates Z: 9 10.548 2.015 0.444 0.601 0.875 0.625 CB 1.331 9 residues pruned to eliminate duplicates Z: 8 8.641 2.112 0.238 0.703 0.857 0.857 N 1.211 8 residues pruned to eliminate duplicates Z: 10 16.175 2.030 0.591 0.683 1.000 0.556 N 1.412 11 residues pruned to eliminate duplicates Z: 11 19.850 2.167 0.889 0.677 0.800 0.400 CB 1.629 11 residues pruned to eliminate duplicates Z: 12 19.681 2.097 0.445 0.724 1.000 0.727 CB 1.600 13 residues pruned to eliminate duplicates Z: 11 17.290 2.022 0.598 0.862 0.800 0.600 CB 1.553 11 residues pruned to eliminate duplicates Z: 11 23.527 2.225 0.788 0.729 1.000 0.600 CB 1.521 12 residues pruned to eliminate duplicates Z: 12 16.851 1.985 0.710 0.820 0.909 0.727 CB 1.246 12 residues pruned to eliminate duplicates Z: 12 19.228 1.939 0.538 0.870 1.000 0.909 CB 1.420 12 residues pruned to eliminate duplicates Z: 12 21.151 2.148 0.663 0.762 1.000 0.727 CB 1.415 12 residues pruned to eliminate duplicates Z: 11 16.106 2.127 0.446 0.739 0.900 0.500 CB 1.485 11 residues pruned to eliminate duplicates Z: 12 6.396 2.016 0.713 0.302 0.636 0.364 CB 1.094 12 residues pruned to eliminate duplicates Z: 12 10.703 2.052 0.608 0.531 0.727 0.182 CB 1.304 10 residues pruned to eliminate duplicates Z: 8 15.559 1.918 0.791 0.613 1.000 0.286 N 1.538 Z: 10 11.053 1.687 0.788 0.649 1.000 0.333 CB 1.063 9 residues pruned to eliminate duplicates Z: 6 11.888 2.067 0.603 0.663 1.000 0.600 CB 1.379 6 residues pruned to eliminate duplicates Z: 9 10.467 1.799 0.505 0.538 1.000 0.375 CB 1.318 9 residues pruned to eliminate duplicates Z: 6 10.823 2.120 0.630 0.538 1.000 0.600 N 1.350 7 residues pruned to eliminate duplicates Z: 7 6.000 1.672 0.726 0.597 0.833 0.500 CB 0.928 7 residues pruned to eliminate duplicates Z: 11 8.974 2.114 -0.068 0.494 0.900 0.400 CB 1.611 17 residues pruned to eliminate duplicates Z: 8 8.723 1.924 0.273 0.676 0.857 0.429 CB 1.335 8 residues pruned to eliminate duplicates Z: 13 13.936 2.018 0.403 0.577 0.833 0.417 N 1.582 15 residues pruned to eliminate duplicates Z: 7 8.384 2.066 0.114 0.561 1.000 0.333 N 1.402 7 residues pruned to eliminate duplicates Z: 14 11.494 1.905 0.325 0.498 0.923 0.385 N 1.371 14 residues pruned to eliminate duplicates Z: 15 7.402 1.778 0.421 0.408 0.786 0.429 N 1.098 15 residues pruned to eliminate duplicates Z: 12 9.506 1.932 0.364 0.537 0.727 0.636 N 1.443 12 residues pruned to eliminate duplicates Z: 11 7.817 2.064 0.187 0.313 0.800 0.200 N 1.552 11 residues pruned to eliminate duplicates Z: 14 10.519 1.897 0.577 0.427 0.846 0.538 N 1.244 14 residues pruned to eliminate duplicates Z: 14 10.925 1.989 0.463 0.470 0.769 0.385 N 1.396 14 residues pruned to eliminate duplicates Z: 13 13.912 1.953 0.697 0.600 0.750 0.583 N 1.468 13 residues pruned to eliminate duplicates Z: 14 12.447 2.030 0.357 0.547 0.769 0.385 N 1.555 14 residues pruned to eliminate duplicates Z: 19 9.226 1.999 0.300 0.296 0.722 0.389 CB 1.456 19 residues pruned to eliminate duplicates Z: 20 12.358 1.966 0.399 0.358 0.895 0.579 CB 1.343 20 residues pruned to eliminate duplicates Z: 17 15.495 2.135 0.364 0.409 0.812 0.438 CB 1.801 19 residues pruned to eliminate duplicates Z: 7 2.357 1.711 0.252 0.372 0.500 0.167 N 1.030 5 residues pruned to eliminate duplicates Z: 7 7.372 2.150 0.061 0.427 0.833 0.500 CB 1.708 7 residues pruned to eliminate duplicates Z: 14 6.855 1.725 0.447 0.329 0.615 0.385 O 1.493 14 residues pruned to eliminate duplicates Z: 9 10.414 2.128 0.513 0.473 0.750 0.500 CB 1.568 9 residues pruned to eliminate duplicates Z: 20 13.031 2.091 0.402 0.356 0.737 0.263 CB 1.617 19 residues pruned to eliminate duplicates Z: 10 7.272 2.042 0.470 0.578 0.667 0.444 CB 1.123 10 residues pruned to eliminate duplicates Z: 11 9.768 2.151 0.335 0.410 0.800 0.300 CB 1.477 11 residues pruned to eliminate duplicates Z: 13 11.506 2.058 0.416 0.447 0.833 0.333 CB 1.443 16 residues pruned to eliminate duplicates Z: 9 6.507 1.979 0.248 0.706 0.750 0.375 CB 1.030 9 residues pruned to eliminate duplicates Z: 17 11.484 2.015 0.045 0.452 0.938 0.438 CB 1.527 14 residues pruned to eliminate duplicates Z: 7 9.284 2.101 0.392 0.772 0.833 0.500 CB 1.223 7 residues pruned to eliminate duplicates Z: 16 11.570 2.069 0.172 0.422 1.000 0.467 CB 1.336 16 residues pruned to eliminate duplicates Z: 16 11.984 2.054 0.213 0.396 0.933 0.600 CB 1.485 16 residues pruned to eliminate duplicates Z: 16 12.674 2.062 0.279 0.394 0.933 0.467 CB 1.488 16 residues pruned to eliminate duplicates Z: 13 14.443 2.182 0.235 0.439 1.000 0.500 N 1.648 13 residues pruned to eliminate duplicates Z: 17 11.880 2.031 0.248 0.415 0.938 0.375 CB 1.366 17 residues pruned to eliminate duplicates Z: 13 19.513 2.091 0.630 0.732 0.917 0.500 CB 1.464 12 residues pruned to eliminate duplicates Z: 11 24.586 2.222 0.542 0.828 1.000 0.800 CB 1.708 11 residues pruned to eliminate duplicates Z: 10 23.618 2.403 0.537 0.693 1.000 0.556 CB 1.787 10 residues pruned to eliminate duplicates Z: 11 19.917 2.237 0.336 0.746 1.000 0.700 CB 1.691 11 residues pruned to eliminate duplicates Z: 10 22.067 2.312 0.741 0.769 0.889 0.667 CB 1.620 10 residues pruned to eliminate duplicates Z: 12 19.865 2.285 0.575 0.695 0.909 0.636 CB 1.532 12 residues pruned to eliminate duplicates Z: 10 14.370 1.985 0.833 0.540 0.889 0.556 CB 1.425 10 residues pruned to eliminate duplicates Z: 12 17.575 2.259 0.576 0.717 0.818 0.545 CB 1.495 12 residues pruned to eliminate duplicates Z: 12 19.679 2.261 0.673 0.748 0.818 0.727 CB 1.536 12 residues pruned to eliminate duplicates Z: 8 3.836 1.981 0.094 0.448 0.714 0.429 CB 0.989 3 residues pruned to eliminate duplicates Z: 10 17.677 1.999 0.958 0.662 0.889 0.444 CB 1.458 10 residues pruned to eliminate duplicates Z: 17 15.503 1.950 0.660 0.636 0.875 0.500 CB 1.205 17 residues pruned to eliminate duplicates Z: 20 17.210 2.091 0.652 0.562 0.842 0.684 CB 1.279 20 residues pruned to eliminate duplicates Z: 16 21.101 2.059 0.656 0.801 1.000 0.600 CB 1.229 20 residues pruned to eliminate duplicates Z: 12 21.247 2.093 1.072 0.891 1.000 0.818 CB 1.062 12 residues pruned to eliminate duplicates Z: 17 18.878 2.065 0.844 0.684 0.875 0.750 CB 1.197 17 residues pruned to eliminate duplicates Z: 17 17.860 1.964 0.491 0.713 0.938 0.750 CB 1.340 16 residues pruned to eliminate duplicates Z: 12 20.987 2.181 0.840 0.818 1.000 0.818 CB 1.196 14 residues pruned to eliminate duplicates Z: 13 20.608 1.918 0.703 0.866 0.917 0.750 CB 1.454 13 residues pruned to eliminate duplicates Z: 14 19.110 2.082 0.545 0.720 1.000 0.538 CB 1.350 12 residues pruned to eliminate duplicates Z: 14 23.846 2.117 0.797 0.771 0.923 0.692 CB 1.482 14 residues pruned to eliminate duplicates Z: 21 16.221 2.090 0.419 0.635 0.750 0.550 CB 1.437 21 residues pruned to eliminate duplicates Z: 14 16.911 1.895 0.717 0.750 0.846 0.615 CB 1.362 14 residues pruned to eliminate duplicates Z: 26 24.435 2.138 0.675 0.728 0.840 0.600 CB 1.323 26 residues pruned to eliminate duplicates Z: 26 21.316 1.967 0.654 0.725 0.880 0.560 CB 1.217 25 residues pruned to eliminate duplicates Z: 19 29.691 2.120 1.157 0.820 0.833 0.611 CB 1.392 19 residues pruned to eliminate duplicates Z: 7 7.533 2.078 0.599 0.506 0.833 0.500 CB 1.104 Z: 20 21.916 2.072 0.874 0.886 0.895 0.579 CB 1.044 20 residues pruned to eliminate duplicates Z: 22 19.549 2.084 0.879 0.558 0.762 0.524 CB 1.352 22 residues pruned to eliminate duplicates Z: 26 16.152 2.032 0.868 0.460 0.720 0.480 CB 1.231 26 residues pruned to eliminate duplicates Z: 30 12.576 1.981 0.427 0.370 0.828 0.414 CB 1.147 30 residues pruned to eliminate duplicates Z: 22 8.489 2.051 0.171 0.255 0.857 0.476 CB 1.191 22 residues pruned to eliminate duplicates Z: 16 10.031 1.970 0.397 0.388 0.800 0.400 CB 1.324 29 residues pruned to eliminate duplicates Z: 7 7.017 1.657 0.435 0.432 1.000 0.333 O 1.293 7 residues pruned to eliminate duplicates Z: 24 7.490 1.942 0.371 0.144 0.826 0.348 CB 1.103 24 residues pruned to eliminate duplicates Z: 22 10.707 2.069 0.294 0.229 0.905 0.429 CB 1.324 22 residues pruned to eliminate duplicates Z: 28 12.212 2.032 0.326 0.255 0.852 0.444 CB 1.357 28 residues pruned to eliminate duplicates Z: 22 11.019 1.995 0.350 0.278 0.857 0.286 CB 1.339 30 residues pruned to eliminate duplicates 6 1.776 1.828 -0.127 0.125 0.600 0.400 CB 1.327 ? 257 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 8 E: 6 F: 11 G: 6 H: 6 I: 6 J: 10 K: 12 L: 17 M: 23 N: 9 O: 13 P: 8 Q: 14 R: 20 S: 17 T: 12 U: 28 V: 9 CC for partial structure against native data = 14.12 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.552, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.638, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.689, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.682, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.679, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3374 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 652 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 19.724 2.076 0.645 0.782 0.917 0.500 CB 1.419 B: 11 18.978 2.270 0.286 0.815 1.000 0.600 CB 1.563 C: 9 4.308 1.933 -0.179 0.433 0.875 0.375 CB 1.175 D: 11 16.309 2.145 0.651 0.686 0.900 0.600 CB 1.364 11 residues pruned to eliminate duplicates E: 7 9.039 2.224 0.056 0.691 1.000 0.500 CB 1.320 F: 9 8.899 2.066 0.435 0.515 0.875 0.625 CB 1.195 G: 10 10.690 2.001 0.454 0.483 0.889 0.556 CB 1.401 H: 11 18.577 2.199 0.641 0.832 0.900 0.800 CB 1.357 12 residues pruned to eliminate duplicates I: 10 3.321 1.888 0.236 0.233 0.444 0.333 CB 1.456 8 residues pruned to eliminate duplicates J: 7 9.344 2.251 -0.024 0.718 1.000 0.667 CB 1.425 K: 7 7.098 1.973 0.018 0.650 0.833 0.833 N 1.506 L: 10 17.792 2.232 0.243 0.784 1.000 0.778 CB 1.665 11 residues pruned to eliminate duplicates M: 7 3.414 1.796 0.411 0.350 0.667 0.333 CB 0.970 N: 9 6.624 1.961 0.340 0.572 0.750 0.625 CB 1.109 9 residues pruned to eliminate duplicates O: 7 10.215 2.158 0.175 0.618 1.000 0.833 CB 1.471 7 residues pruned to eliminate duplicates P: 9 7.771 1.977 -0.141 0.659 1.000 0.500 CB 1.397 9 residues pruned to eliminate duplicates Q: 13 25.065 2.184 0.826 0.829 0.917 0.750 CB 1.489 12 residues pruned to eliminate duplicates R: 9 12.557 1.736 0.975 0.752 0.875 0.750 CA 1.182 S: 6 8.973 2.043 0.470 0.782 0.800 0.600 CB 1.303 T: 7 6.144 2.104 -0.224 0.378 1.000 0.500 N 1.749 U: 10 12.121 2.015 0.389 0.799 0.889 0.778 CB 1.250 V: 6 6.020 1.973 0.309 0.382 0.800 0.600 CB 1.477 W: 6 7.050 1.842 0.820 0.745 0.800 0.600 CB 0.945 X: 8 9.509 2.107 0.286 0.647 0.857 0.429 CB 1.349 8 residues pruned to eliminate duplicates Y: 12 16.979 1.957 0.730 0.845 0.909 0.727 CB 1.237 12 residues pruned to eliminate duplicates Z: 17 15.425 1.895 0.264 0.833 0.938 0.688 CB 1.288 Z: 9 22.578 2.355 0.635 0.845 1.000 0.875 CB 1.541 9 residues pruned to eliminate duplicates Z: 7 7.287 1.898 0.030 0.476 1.000 0.667 CB 1.558 Z: 6 5.634 1.725 0.558 0.785 0.600 0.600 N 1.216 Z: 6 10.188 2.096 0.750 0.829 0.600 0.600 O 1.558 Z: 8 8.915 1.672 0.518 0.881 1.000 0.714 CB 0.961 Z: 15 7.439 1.685 0.372 0.295 0.857 0.429 CB 1.262 7 residues pruned to eliminate duplicates Z: 8 6.110 1.831 0.114 0.404 0.857 0.857 CB 1.460 8 residues pruned to eliminate duplicates Z: 9 4.172 1.646 0.431 0.310 0.625 0.250 CB 1.237 Z: 15 18.975 1.981 0.625 0.859 0.857 0.571 CB 1.353 Z: 6 9.248 2.113 0.018 0.845 1.000 0.800 CB 1.430 6 residues pruned to eliminate duplicates Z: 7 8.900 1.959 0.278 0.406 1.000 0.500 N 1.602 7 residues pruned to eliminate duplicates Z: 12 20.140 1.896 0.665 0.757 1.000 0.727 CB 1.529 11 residues pruned to eliminate duplicates Z: 9 7.601 2.065 -0.229 0.614 1.000 0.750 N 1.514 9 residues pruned to eliminate duplicates Z: 11 16.738 1.953 0.787 0.797 0.900 0.700 CB 1.299 11 residues pruned to eliminate duplicates Z: 6 3.887 1.717 -0.036 0.606 0.800 0.800 N 1.188 Z: 24 14.764 1.800 0.169 0.763 0.913 0.826 CB 1.269 17 residues pruned to eliminate duplicates Z: 8 12.810 2.169 0.433 0.585 1.000 0.571 CB 1.435 Z: 6 5.879 1.733 0.331 0.770 1.000 0.600 CB 0.898 Z: 6 14.970 2.099 0.469 0.816 1.000 0.800 O 1.650 5 residues pruned to eliminate duplicates Z: 16 25.196 2.002 0.845 0.912 1.000 0.667 CB 1.248 15 residues pruned to eliminate duplicates Z: 7 4.317 1.705 -0.001 0.628 0.833 0.500 CB 1.101 Z: 8 20.214 2.073 0.951 0.877 1.000 0.857 CB 1.371 8 residues pruned to eliminate duplicates Z: 6 3.810 1.638 0.529 0.533 0.600 0.600 CB 1.097 Z: 7 6.891 1.995 0.033 0.619 0.833 0.500 N 1.464 Z: 8 2.391 1.491 -0.160 0.482 1.000 0.429 CB 0.735 Z: 6 3.567 1.754 0.450 0.439 0.600 0.600 N 1.113 Z: 6 4.671 1.856 0.408 0.375 0.800 0.400 N 1.142 Z: 6 4.722 1.791 0.253 0.492 0.800 0.600 N 1.186 Z: 6 4.539 1.710 0.957 0.387 0.800 0.800 CB 0.855 Z: 7 3.149 1.639 0.083 0.336 0.667 0.333 N 1.299 Z: 8 3.985 1.668 0.107 0.370 0.714 0.571 CB 1.312 Z: 6 9.319 2.035 0.214 0.717 1.000 0.800 CB 1.386 Z: 8 4.569 1.697 0.386 0.371 0.714 0.571 CB 1.180 6 residues pruned to eliminate duplicates Z: 6 5.179 1.828 0.057 0.853 1.000 1.000 CB 0.886 6 residues pruned to eliminate duplicates Z: 8 5.385 1.934 0.087 0.604 0.857 0.429 CB 1.023 Z: 9 3.403 1.804 0.454 0.269 0.625 0.250 CB 0.954 13 residues pruned to eliminate duplicates Z: 9 9.539 1.870 0.358 0.826 1.000 0.625 CB 1.002 9 residues pruned to eliminate duplicates Z: 9 8.058 1.858 0.352 0.875 1.000 0.625 CB 0.824 Z: 6 2.451 1.878 -0.396 0.710 1.000 0.600 CB 0.799 Z: 8 3.344 1.566 0.715 0.389 0.571 0.286 CB 0.927 Z: 9 4.626 1.630 0.663 0.372 0.625 0.500 O 1.108 Z: 12 6.312 1.660 0.267 0.266 0.909 0.545 CB 1.300 Z: 9 10.979 2.164 0.395 0.868 0.875 0.750 CB 1.074 11 residues pruned to eliminate duplicates Z: 6 6.155 1.828 -0.052 0.726 1.000 0.600 CB 1.295 Z: 11 10.339 1.775 0.581 0.737 0.900 0.700 CB 1.047 14 residues pruned to eliminate duplicates Z: 6 2.746 1.520 0.014 0.463 1.000 0.600 N 0.828 Z: 6 7.824 1.942 0.360 0.659 0.800 0.800 N 1.429 6 residues pruned to eliminate duplicates Z: 11 11.798 1.881 0.458 0.840 1.000 0.600 CB 1.015 11 residues pruned to eliminate duplicates Z: 6 2.979 1.733 0.538 0.529 0.800 0.600 CB 0.607 Z: 14 20.206 2.108 0.535 0.877 1.000 0.769 CB 1.257 14 residues pruned to eliminate duplicates Z: 8 8.638 1.788 0.339 0.634 0.857 0.429 O 1.403 8 residues pruned to eliminate duplicates Z: 12 5.255 1.911 0.288 0.267 0.818 0.364 CB 1.026 Z: 6 4.976 1.700 0.090 0.639 0.800 0.600 CB 1.318 6 residues pruned to eliminate duplicates Z: 10 13.019 1.954 0.481 0.819 0.889 0.778 CB 1.279 10 residues pruned to eliminate duplicates Z: 7 5.596 1.817 0.232 0.741 0.833 0.833 CB 0.986 Z: 7 10.122 1.931 0.415 0.484 1.000 0.667 O 1.537 7 residues pruned to eliminate duplicates Z: 9 10.594 1.912 0.287 0.836 1.000 0.875 N 1.139 9 residues pruned to eliminate duplicates Z: 7 6.074 1.634 -0.005 0.580 1.000 0.500 CB 1.413 5 residues pruned to eliminate duplicates Z: 7 6.268 1.793 0.472 0.298 0.833 0.500 N 1.458 8 residues pruned to eliminate duplicates Z: 15 11.207 2.066 0.173 0.491 0.929 0.357 CB 1.343 15 residues pruned to eliminate duplicates Z: 6 6.781 1.751 0.203 0.811 1.000 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 11 7.588 1.766 0.140 0.400 1.000 0.400 CB 1.324 6 residues pruned to eliminate duplicates Z: 10 2.610 1.752 0.522 0.276 0.556 0.222 CB 0.756 Z: 9 17.863 2.246 0.417 0.764 0.875 0.750 CB 1.793 9 residues pruned to eliminate duplicates Z: 13 17.131 2.155 0.745 0.806 0.917 0.750 CB 1.098 13 residues pruned to eliminate duplicates Z: 11 16.153 2.032 0.503 0.611 1.000 0.700 CB 1.505 11 residues pruned to eliminate duplicates Z: 6 8.847 1.693 0.949 0.531 0.800 0.600 N 1.455 Z: 9 5.664 1.811 0.022 0.543 0.875 0.625 CB 1.186 Z: 11 11.937 2.079 0.421 0.870 0.800 0.700 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 3.567 1.602 0.132 0.326 0.750 0.250 CB 1.123 Z: 16 8.140 1.802 0.448 0.861 1.000 0.733 CB 0.592 11 residues pruned to eliminate duplicates Z: 15 21.528 1.993 0.609 0.874 1.000 0.643 CB 1.305 15 residues pruned to eliminate duplicates Z: 7 3.081 1.562 0.310 0.463 0.833 0.667 CB 0.766 7 1.789 1.192 0.052 0.250 0.833 0.500 CA 0.932 ? Z: 9 4.116 1.417 0.520 0.366 0.750 0.625 CB 1.040 9 residues pruned to eliminate duplicates Z: 16 14.026 1.887 0.108 0.816 1.000 0.733 CB 1.317 16 residues pruned to eliminate duplicates Z: 7 6.393 1.962 0.326 0.884 1.000 0.833 CB 0.725 6 residues pruned to eliminate duplicates Z: 10 8.767 2.140 0.153 0.411 0.889 0.556 CB 1.464 6 residues pruned to eliminate duplicates Z: 6 2.993 2.112 -0.162 0.598 0.800 0.800 CB 0.861 6 residues pruned to eliminate duplicates Z: 15 9.387 1.992 0.238 0.460 0.786 0.429 CB 1.349 16 residues pruned to eliminate duplicates Z: 6 8.480 1.855 0.813 0.667 0.800 0.800 CB 1.207 Z: 10 7.637 1.916 0.017 0.602 0.889 0.556 N 1.334 11 residues pruned to eliminate duplicates Z: 8 3.797 1.689 0.655 0.268 0.571 0.571 CB 1.171 Z: 6 2.986 1.432 0.539 0.347 0.800 0.400 CB 0.894 Z: 13 23.298 2.150 0.627 0.833 0.917 0.833 CB 1.573 13 residues pruned to eliminate duplicates Z: 8 17.364 1.913 1.330 0.744 0.857 0.286 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 3.593 1.524 0.152 0.364 0.857 0.429 CB 1.044 Z: 7 3.552 1.248 0.466 0.270 1.000 0.167 CB 1.029 Z: 7 5.829 1.663 0.351 0.576 0.833 0.667 CB 1.181 Z: 12 4.073 1.519 0.201 0.411 0.909 0.545 CB 0.813 11 residues pruned to eliminate duplicates Z: 6 3.143 1.580 0.091 0.506 0.800 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 6 3.543 1.669 -0.106 0.295 1.000 0.800 CB 1.337 Z: 6 3.993 1.828 0.181 0.603 0.600 0.600 N 1.249 6 residues pruned to eliminate duplicates Z: 6 2.520 1.226 0.613 0.300 1.000 0.600 CA 0.712 Z: 6 7.306 1.858 0.289 0.545 1.000 0.600 CB 1.305 Z: 11 23.509 2.042 0.861 0.810 1.000 0.700 CB 1.494 12 residues pruned to eliminate duplicates Z: 8 7.499 1.762 0.823 0.744 0.714 0.571 CB 0.992 6 residues pruned to eliminate duplicates Z: 8 6.617 1.725 0.177 0.436 1.000 0.714 CB 1.317 Z: 6 4.939 1.346 0.342 0.806 1.000 0.800 CB 0.936 Z: 6 2.129 1.247 0.096 0.373 1.000 0.400 CB 0.798 Z: 17 20.258 2.010 0.755 0.812 0.875 0.500 CB 1.251 17 residues pruned to eliminate duplicates Z: 6 5.569 1.803 -0.024 0.598 1.000 0.600 CB 1.288 6 residues pruned to eliminate duplicates Z: 6 3.825 1.562 0.658 0.285 0.800 0.400 CA 1.052 Z: 7 6.076 1.537 0.232 0.677 1.000 0.333 O 1.113 7 residues pruned to eliminate duplicates Z: 9 13.782 2.115 0.568 0.768 0.875 0.750 CB 1.325 9 residues pruned to eliminate duplicates Z: 11 15.808 1.919 0.602 0.857 0.900 0.700 CB 1.332 11 residues pruned to eliminate duplicates 7 1.820 1.643 -0.040 0.307 0.667 0.167 CB 0.876 ? Z: 18 7.968 1.758 0.051 0.804 0.941 0.529 CB 0.852 18 residues pruned to eliminate duplicates Z: 7 9.121 2.246 0.196 0.841 1.000 1.000 CB 1.033 7 residues pruned to eliminate duplicates Z: 12 8.649 1.813 -0.024 0.779 0.909 0.727 CB 1.268 11 residues pruned to eliminate duplicates Z: 7 5.145 1.363 0.782 0.478 0.833 0.667 O 1.061 Z: 7 11.435 1.863 0.411 0.701 1.000 1.000 CB 1.479 7 residues pruned to eliminate duplicates Z: 9 8.052 1.814 0.198 0.519 1.000 0.625 CB 1.285 6 residues pruned to eliminate duplicates Z: 7 3.086 1.741 0.224 0.505 0.667 0.667 CB 0.882 7 residues pruned to eliminate duplicates Z: 7 2.458 1.349 0.084 0.388 1.000 0.667 O 0.773 Z: 8 5.870 1.959 -0.268 0.749 1.000 0.714 CB 1.239 9 residues pruned to eliminate duplicates Z: 10 5.258 1.883 0.129 0.416 0.667 0.333 N 1.350 10 residues pruned to eliminate duplicates Z: 18 12.251 2.178 0.192 0.351 0.765 0.412 CB 1.760 15 residues pruned to eliminate duplicates Z: 13 13.466 1.998 0.445 0.482 1.000 0.500 CB 1.371 12 residues pruned to eliminate duplicates Z: 8 5.621 1.490 0.404 0.466 1.000 0.429 CB 1.052 8 residues pruned to eliminate duplicates Z: 14 8.043 1.750 0.276 0.765 1.000 0.538 CB 0.790 14 residues pruned to eliminate duplicates Z: 11 14.537 2.037 0.383 0.850 0.900 0.800 CB 1.343 11 residues pruned to eliminate duplicates Z: 8 6.536 1.806 0.266 0.448 1.000 0.429 CB 1.139 Z: 8 3.121 1.440 0.072 0.401 1.000 0.714 CB 0.848 Z: 11 9.950 1.818 0.635 0.439 0.800 0.400 CB 1.408 11 residues pruned to eliminate duplicates Z: 7 4.211 1.776 0.011 0.435 0.833 0.000 CB 1.229 6 residues pruned to eliminate duplicates Z: 9 6.952 2.015 0.399 0.352 0.750 0.500 N 1.365 9 residues pruned to eliminate duplicates Z: 6 2.306 1.515 0.665 0.293 0.400 0.400 CB 1.288 Z: 6 2.440 1.489 0.241 0.386 0.600 0.400 O 1.110 Z: 15 7.622 1.949 0.388 0.613 0.714 0.357 CB 0.947 15 residues pruned to eliminate duplicates Z: 17 16.995 2.011 0.571 0.555 0.875 0.625 CB 1.457 15 residues pruned to eliminate duplicates Z: 10 6.588 1.906 -0.116 0.595 0.889 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 6 2.029 1.747 0.680 0.645 0.800 0.800 CB 0.338 Z: 6 4.907 1.845 0.186 0.735 1.000 1.000 CB 0.812 6 residues pruned to eliminate duplicates Z: 7 7.440 2.077 0.012 0.653 0.833 0.667 N 1.503 7 residues pruned to eliminate duplicates Z: 7 3.868 1.570 0.635 0.570 0.667 0.500 CB 0.862 5 residues pruned to eliminate duplicates Z: 19 19.827 1.974 0.863 0.553 0.889 0.611 CB 1.358 19 residues pruned to eliminate duplicates 6 1.833 1.241 0.348 0.447 0.800 0.600 CB 0.646 ? Z: 6 4.481 1.365 0.768 0.457 1.000 1.000 CB 0.868 Z: 13 5.096 1.619 0.437 0.302 0.833 0.417 CB 0.946 11 residues pruned to eliminate duplicates Z: 6 3.317 1.691 0.021 0.497 0.800 0.600 CB 1.077 Z: 16 13.516 1.920 0.220 0.776 0.933 0.667 CB 1.251 16 residues pruned to eliminate duplicates Z: 7 7.515 1.649 0.290 0.665 0.833 0.667 CB 1.486 9 residues pruned to eliminate duplicates 7 1.466 1.404 -0.061 0.329 0.667 0.333 CB 0.821 ? Z: 6 2.183 1.469 0.205 0.410 0.600 0.600 CB 1.009 Z: 13 6.163 1.624 0.174 0.395 0.917 0.417 CB 1.138 7 residues pruned to eliminate duplicates Z: 6 3.735 1.447 0.840 0.536 0.800 0.600 CB 0.757 3 residues pruned to eliminate duplicates Z: 18 19.920 1.910 0.269 0.858 1.000 0.882 CB 1.469 18 residues pruned to eliminate duplicates 6 1.412 1.396 0.620 0.299 0.400 0.400 CB 0.874 ? Z: 15 6.054 1.928 -0.042 0.374 0.786 0.429 N 1.276 10 residues pruned to eliminate duplicates Z: 6 2.899 1.181 0.168 0.492 1.000 0.600 CB 0.947 Z: 6 2.951 1.152 0.169 0.569 1.000 0.600 CB 0.916 6 0.939 1.334 0.265 0.464 0.800 0.600 CB 0.322 ? Z: 7 2.467 1.305 0.694 0.362 0.667 0.500 CB 0.793 Z: 6 2.629 1.598 0.460 0.231 0.600 0.200 O 1.148 Z: 11 6.926 1.744 0.430 0.523 0.800 0.400 CB 1.073 11 residues pruned to eliminate duplicates Z: 9 6.293 1.545 0.502 0.632 0.875 0.625 CB 0.968 7 1.507 1.574 0.047 0.244 0.667 0.333 CB 0.752 ? Z: 12 6.651 1.628 0.260 0.613 0.818 0.636 CB 1.073 12 residues pruned to eliminate duplicates 7 1.463 1.637 0.040 0.083 0.500 0.333 CB 1.204 ? Z: 10 6.484 1.421 1.034 0.437 0.889 0.444 CB 0.897 9 1.619 1.467 0.067 0.247 0.625 0.375 CB 0.783 ? Z: 6 3.757 1.423 0.391 0.659 1.000 0.600 CB 0.732 Z: 13 9.113 1.792 0.238 0.535 0.917 0.583 CB 1.249 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.301 1.426 0.259 0.261 0.800 0.800 CB 0.942 6 residues pruned to eliminate duplicates Z: 9 5.108 1.648 0.397 0.605 1.000 0.875 CB 0.710 10 residues pruned to eliminate duplicates Z: 6 5.836 1.763 0.645 0.345 1.000 0.200 O 1.065 Z: 6 5.752 1.741 0.668 0.531 1.000 0.400 CB 0.859 7 residues pruned to eliminate duplicates Z: 7 6.495 1.970 0.206 0.521 0.667 0.500 CA 1.640 6 residues pruned to eliminate duplicates Z: 7 5.250 1.564 0.336 0.400 1.000 0.500 CA 1.140 7 residues pruned to eliminate duplicates Z: 6 7.089 1.706 0.695 0.487 1.000 0.600 CB 1.110 Z: 9 12.997 2.107 0.417 0.737 1.000 0.500 CB 1.244 16 residues pruned to eliminate duplicates Z: 8 9.830 2.101 0.282 0.765 1.000 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 8 5.379 1.772 0.310 0.471 0.714 0.714 N 1.263 8 residues pruned to eliminate duplicates Z: 9 8.082 1.769 0.556 0.721 0.875 0.625 CB 0.972 9 residues pruned to eliminate duplicates Z: 10 6.732 2.043 -0.008 0.594 0.889 0.444 CB 1.138 10 residues pruned to eliminate duplicates Z: 9 8.213 1.967 0.389 0.682 0.875 0.500 CB 1.028 9 residues pruned to eliminate duplicates Z: 9 9.340 1.839 0.553 0.684 1.000 0.750 CB 0.977 9 residues pruned to eliminate duplicates Z: 6 7.450 1.940 0.224 0.668 1.000 0.600 CB 1.200 6 residues pruned to eliminate duplicates Z: 6 3.669 1.753 0.511 0.156 1.000 0.400 O 0.944 6 residues pruned to eliminate duplicates Z: 11 6.504 2.086 0.278 0.295 0.800 0.300 CB 1.213 10 residues pruned to eliminate duplicates Z: 18 17.866 1.893 0.214 0.895 1.000 0.941 CB 1.352 18 residues pruned to eliminate duplicates Z: 12 13.922 1.900 0.262 0.807 0.909 0.545 CB 1.474 12 residues pruned to eliminate duplicates Z: 16 16.457 2.031 0.040 0.846 1.000 0.733 CB 1.495 16 residues pruned to eliminate duplicates Z: 8 7.231 1.805 0.293 0.701 0.714 0.571 N 1.366 8 residues pruned to eliminate duplicates Z: 17 19.671 1.999 0.383 0.841 1.000 0.812 CB 1.327 17 residues pruned to eliminate duplicates Z: 19 17.453 1.927 0.376 0.812 0.944 0.833 CB 1.252 19 residues pruned to eliminate duplicates Z: 19 20.567 1.940 0.341 0.789 1.000 0.778 CB 1.446 19 residues pruned to eliminate duplicates Z: 19 20.930 1.894 0.685 0.780 0.889 0.667 CB 1.359 18 residues pruned to eliminate duplicates Z: 15 23.146 2.023 0.540 0.877 1.000 0.500 CB 1.443 15 residues pruned to eliminate duplicates Z: 18 19.888 1.965 0.506 0.805 0.882 0.706 CB 1.416 18 residues pruned to eliminate duplicates Z: 18 18.434 1.931 0.449 0.775 0.941 0.588 CB 1.332 18 residues pruned to eliminate duplicates Z: 20 17.537 1.831 0.738 0.755 0.895 0.526 CB 1.125 21 residues pruned to eliminate duplicates Z: 17 23.028 1.987 0.826 0.893 0.938 0.688 CB 1.215 17 residues pruned to eliminate duplicates Z: 18 25.346 1.967 0.699 0.820 1.000 0.706 CB 1.393 18 residues pruned to eliminate duplicates Z: 18 18.550 1.936 0.441 0.804 0.882 0.588 CB 1.401 18 residues pruned to eliminate duplicates Z: 9 4.157 1.678 -0.011 0.404 0.875 0.375 CB 1.119 9 residues pruned to eliminate duplicates Z: 9 5.834 2.038 -0.126 0.540 0.750 0.500 N 1.483 9 residues pruned to eliminate duplicates Z: 13 8.540 1.846 0.144 0.575 0.750 0.500 N 1.447 13 residues pruned to eliminate duplicates Z: 11 4.125 1.857 -0.197 0.471 0.700 0.400 CB 1.287 11 residues pruned to eliminate duplicates Z: 11 4.203 1.678 0.113 0.375 0.800 0.500 CB 1.016 11 residues pruned to eliminate duplicates Z: 14 9.177 1.965 0.141 0.657 0.846 0.692 CB 1.159 14 residues pruned to eliminate duplicates Z: 21 13.449 1.851 0.082 0.676 1.000 0.600 CB 1.277 26 residues pruned to eliminate duplicates Z: 19 13.389 1.839 0.148 0.808 0.944 0.667 CB 1.210 19 residues pruned to eliminate duplicates Z: 20 13.094 1.751 0.257 0.758 0.842 0.579 CB 1.289 20 residues pruned to eliminate duplicates Z: 20 12.403 1.841 0.199 0.547 0.895 0.421 CB 1.377 20 residues pruned to eliminate duplicates Z: 11 8.980 1.899 0.379 0.583 0.800 0.500 N 1.252 11 residues pruned to eliminate duplicates Z: 14 10.605 1.845 0.571 0.459 0.846 0.462 N 1.251 14 residues pruned to eliminate duplicates Z: 23 11.390 1.806 0.495 0.518 0.682 0.455 CB 1.296 23 residues pruned to eliminate duplicates Z: 9 6.589 1.846 0.521 0.385 0.625 0.625 N 1.500 9 residues pruned to eliminate duplicates Z: 22 9.434 1.781 0.301 0.405 0.762 0.381 N 1.290 23 residues pruned to eliminate duplicates Z: 11 6.491 1.697 0.098 0.652 0.800 0.400 CB 1.195 11 residues pruned to eliminate duplicates Z: 13 5.997 1.785 0.304 0.539 0.583 0.500 N 1.227 13 residues pruned to eliminate duplicates Z: 12 11.511 1.639 0.425 0.663 0.909 0.455 O 1.405 12 residues pruned to eliminate duplicates Z: 8 5.865 1.539 0.528 0.496 0.857 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 25 15.413 1.817 0.323 0.625 0.917 0.375 CB 1.269 25 residues pruned to eliminate duplicates Z: 24 14.930 1.831 0.204 0.619 0.913 0.478 CB 1.383 24 residues pruned to eliminate duplicates Z: 10 10.850 1.869 0.470 0.728 0.889 0.556 CB 1.205 7 residues pruned to eliminate duplicates Z: 8 14.255 2.034 0.541 0.740 1.000 0.714 CB 1.386 8 residues pruned to eliminate duplicates Z: 8 12.312 2.021 0.561 0.700 1.000 0.429 CB 1.229 8 residues pruned to eliminate duplicates Z: 9 13.505 2.058 0.701 0.665 0.875 0.625 CB 1.338 9 residues pruned to eliminate duplicates Z: 8 11.145 1.982 0.669 0.726 0.857 0.429 CB 1.212 8 residues pruned to eliminate duplicates Z: 9 14.471 2.031 0.521 0.696 1.000 0.625 CB 1.385 9 residues pruned to eliminate duplicates Z: 8 14.393 1.999 0.595 0.844 1.000 0.571 CB 1.269 8 residues pruned to eliminate duplicates Z: 12 24.131 2.277 0.904 0.700 1.000 0.636 CB 1.399 11 residues pruned to eliminate duplicates Z: 12 22.711 2.074 0.753 0.711 1.000 0.727 CB 1.555 12 residues pruned to eliminate duplicates Z: 9 11.920 2.250 0.568 0.459 0.875 0.625 CB 1.423 9 residues pruned to eliminate duplicates Z: 12 21.632 2.012 0.926 0.806 1.000 0.727 CB 1.289 12 residues pruned to eliminate duplicates Z: 14 18.073 2.110 0.767 0.644 0.923 0.538 CB 1.273 14 residues pruned to eliminate duplicates Z: 15 14.380 2.081 0.685 0.561 0.929 0.500 CB 1.113 15 residues pruned to eliminate duplicates Z: 13 14.120 2.151 0.573 0.649 0.833 0.500 CB 1.259 13 residues pruned to eliminate duplicates Z: 13 20.527 2.202 0.775 0.616 1.000 0.583 CB 1.359 13 residues pruned to eliminate duplicates Z: 14 7.597 1.996 0.422 0.441 0.923 0.308 CB 0.855 14 residues pruned to eliminate duplicates Z: 8 11.405 1.812 0.563 0.714 1.000 0.714 CB 1.254 7 residues pruned to eliminate duplicates Z: 7 12.563 1.982 0.388 0.731 1.000 0.833 CB 1.514 7 residues pruned to eliminate duplicates Z: 7 12.893 1.935 0.575 0.731 1.000 0.833 CB 1.403 8 residues pruned to eliminate duplicates Z: 7 12.336 1.997 0.486 0.728 1.000 0.833 CB 1.382 7 residues pruned to eliminate duplicates Z: 8 9.287 1.689 0.620 0.685 0.857 0.286 N 1.263 8 residues pruned to eliminate duplicates Z: 11 7.727 1.748 0.472 0.503 1.000 0.400 CB 0.947 Z: 7 7.182 1.882 0.452 0.727 0.833 0.333 CB 1.049 7 residues pruned to eliminate duplicates Z: 13 11.732 2.037 0.171 0.517 0.917 0.333 N 1.523 28 residues pruned to eliminate duplicates Z: 7 10.449 2.003 0.391 0.658 1.000 0.500 CB 1.322 7 residues pruned to eliminate duplicates Z: 7 7.781 2.057 0.052 0.530 1.000 0.333 CB 1.425 7 residues pruned to eliminate duplicates Z: 12 8.803 1.988 0.407 0.383 0.727 0.273 N 1.477 12 residues pruned to eliminate duplicates Z: 13 11.338 2.065 0.309 0.438 0.833 0.333 N 1.549 13 residues pruned to eliminate duplicates Z: 13 9.543 1.927 0.194 0.403 0.917 0.417 CB 1.446 13 residues pruned to eliminate duplicates Z: 13 11.170 1.954 0.579 0.521 0.750 0.583 CB 1.365 13 residues pruned to eliminate duplicates Z: 10 10.079 1.958 0.347 0.494 0.889 0.556 N 1.441 10 residues pruned to eliminate duplicates Z: 12 10.527 2.016 0.323 0.491 0.818 0.455 N 1.468 12 residues pruned to eliminate duplicates Z: 13 12.436 1.993 0.289 0.533 0.917 0.500 CB 1.476 13 residues pruned to eliminate duplicates Z: 6 2.188 1.816 1.016 0.342 0.200 0.200 O 1.588 6 residues pruned to eliminate duplicates Z: 13 10.505 1.998 0.338 0.324 0.833 0.500 N 1.653 13 residues pruned to eliminate duplicates Z: 15 11.130 2.007 0.420 0.329 0.857 0.429 N 1.470 15 residues pruned to eliminate duplicates Z: 16 15.193 2.012 0.609 0.366 0.867 0.333 CB 1.615 20 residues pruned to eliminate duplicates Z: 7 7.789 2.184 0.530 0.452 0.667 0.667 N 1.499 7 residues pruned to eliminate duplicates Z: 13 10.086 2.127 0.231 0.310 0.750 0.417 CB 1.829 11 residues pruned to eliminate duplicates 6 1.429 1.700 0.085 0.202 0.600 0.200 O 0.823 ? Z: 7 7.461 2.039 0.319 0.567 0.833 0.333 CB 1.274 7 residues pruned to eliminate duplicates Z: 9 7.130 2.015 0.107 0.412 0.875 0.375 CB 1.415 19 residues pruned to eliminate duplicates Z: 7 7.687 2.077 0.121 0.765 1.000 0.500 CB 1.065 7 residues pruned to eliminate duplicates Z: 17 12.547 2.068 0.076 0.431 1.000 0.500 CB 1.514 17 residues pruned to eliminate duplicates Z: 7 12.038 2.057 0.260 0.858 1.000 0.667 CB 1.396 7 residues pruned to eliminate duplicates Z: 15 12.433 2.089 0.322 0.388 0.929 0.500 CB 1.460 15 residues pruned to eliminate duplicates Z: 16 12.914 2.111 0.070 0.461 0.933 0.467 CB 1.646 15 residues pruned to eliminate duplicates Z: 16 12.840 2.105 0.252 0.399 0.867 0.400 CB 1.614 16 residues pruned to eliminate duplicates Z: 16 12.024 2.112 0.123 0.400 0.933 0.333 CB 1.559 16 residues pruned to eliminate duplicates Z: 15 11.960 2.097 0.140 0.461 0.929 0.429 N 1.498 15 residues pruned to eliminate duplicates Z: 16 12.004 2.103 0.059 0.457 1.000 0.467 CB 1.454 16 residues pruned to eliminate duplicates Z: 15 11.025 2.089 0.035 0.481 0.929 0.429 N 1.496 15 residues pruned to eliminate duplicates Z: 12 14.875 2.172 0.205 0.667 0.909 0.727 CB 1.616 12 residues pruned to eliminate duplicates Z: 14 12.385 2.056 0.114 0.619 0.846 0.615 CB 1.584 13 residues pruned to eliminate duplicates Z: 10 25.719 2.406 0.515 0.792 1.000 0.778 CB 1.820 12 residues pruned to eliminate duplicates Z: 10 28.064 2.401 0.742 0.776 1.000 0.778 CB 1.753 10 residues pruned to eliminate duplicates Z: 12 14.526 2.028 0.452 0.754 0.909 0.636 CB 1.305 12 residues pruned to eliminate duplicates Z: 11 20.982 2.320 0.572 0.672 0.900 0.700 CB 1.724 11 residues pruned to eliminate duplicates Z: 13 14.304 2.119 0.449 0.604 0.833 0.583 CB 1.462 13 residues pruned to eliminate duplicates Z: 12 17.624 2.240 0.469 0.660 0.909 0.636 CB 1.531 12 residues pruned to eliminate duplicates Z: 10 16.871 2.309 0.163 0.724 1.000 0.667 CB 1.712 10 residues pruned to eliminate duplicates Z: 7 20.060 2.424 0.425 0.815 1.000 0.833 N 1.803 7 residues pruned to eliminate duplicates Z: 18 19.519 2.130 0.628 0.612 0.941 0.588 CB 1.304 18 residues pruned to eliminate duplicates Z: 14 23.748 2.180 0.815 0.792 1.000 0.769 CB 1.288 14 residues pruned to eliminate duplicates Z: 13 12.063 2.156 0.416 0.616 0.833 0.667 CB 1.227 13 residues pruned to eliminate duplicates Z: 14 13.624 1.950 1.007 0.413 0.692 0.462 CB 1.528 14 residues pruned to eliminate duplicates Z: 21 22.658 2.035 0.837 0.529 0.850 0.450 CB 1.550 16 residues pruned to eliminate duplicates Z: 11 20.875 2.289 0.739 0.863 0.900 0.900 CB 1.352 11 residues pruned to eliminate duplicates Z: 17 19.334 2.041 0.813 0.647 0.875 0.812 CB 1.302 17 residues pruned to eliminate duplicates Z: 16 23.747 2.186 0.801 0.630 0.867 0.667 CB 1.590 20 residues pruned to eliminate duplicates Z: 12 22.150 2.261 0.536 0.896 1.000 0.909 CB 1.377 12 residues pruned to eliminate duplicates Z: 20 19.326 2.080 0.631 0.592 0.842 0.579 CB 1.421 20 residues pruned to eliminate duplicates Z: 7 4.987 1.764 0.191 0.459 0.833 0.667 N 1.213 7 residues pruned to eliminate duplicates Z: 8 6.176 1.972 0.501 0.380 1.000 0.571 CB 0.896 8 residues pruned to eliminate duplicates Z: 18 18.058 2.095 0.652 0.673 0.882 0.647 CB 1.222 18 residues pruned to eliminate duplicates Z: 32 11.600 1.822 0.399 0.364 0.871 0.484 CB 1.086 20 residues pruned to eliminate duplicates Z: 20 27.088 2.052 0.821 0.885 0.947 0.737 CB 1.268 20 residues pruned to eliminate duplicates Z: 12 16.138 2.092 0.580 0.861 0.909 0.727 CB 1.190 16 residues pruned to eliminate duplicates Z: 25 25.424 1.951 0.734 0.872 0.917 0.792 CB 1.219 25 residues pruned to eliminate duplicates Z: 6 7.990 2.165 0.166 0.800 0.800 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 9 11.417 2.019 0.181 0.728 0.875 0.625 CB 1.576 9 residues pruned to eliminate duplicates Z: 9 6.136 1.986 0.193 0.373 0.750 0.250 CB 1.399 9 residues pruned to eliminate duplicates Z: 23 17.774 2.055 0.697 0.517 0.773 0.364 CB 1.383 23 residues pruned to eliminate duplicates Z: 8 4.853 1.601 0.478 0.473 0.857 0.429 N 0.930 Z: 6 4.668 1.683 0.394 0.578 0.800 0.400 CB 1.031 6 residues pruned to eliminate duplicates 7 1.475 1.510 -0.162 0.586 1.000 0.333 CB 0.438 ? Z: 6 4.177 1.676 0.380 0.431 0.800 0.400 N 1.085 6 residues pruned to eliminate duplicates Z: 8 5.526 1.909 0.295 0.169 1.000 0.571 CB 1.264 8 residues pruned to eliminate duplicates Z: 11 4.557 1.856 0.475 0.111 0.700 0.500 CB 1.231 11 residues pruned to eliminate duplicates Z: 19 10.369 1.891 0.331 0.362 0.889 0.333 CB 1.267 18 residues pruned to eliminate duplicates 285 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 6 D: 11 E: 6 F: 7 G: 8 H: 8 I: 7 J: 9 K: 7 L: 8 M: 13 N: 17 O: 24 P: 9 Q: 13 R: 7 S: 13 T: 19 U: 17 V: 10 W: 45 CC for partial structure against native data = 15.28 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.585, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.673, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.718, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.710, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.691, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.681, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.677, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3370 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 651 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 21.187 2.319 1.019 0.773 1.000 0.857 CB 1.344 B: 19 8.313 2.153 0.205 0.225 0.722 0.333 CB 1.442 C: 10 17.528 2.207 0.507 0.695 0.889 0.778 CB 1.654 D: 9 5.233 2.109 0.608 0.176 0.625 0.250 CB 1.291 E: 10 19.548 2.228 0.569 0.803 1.000 1.000 CB 1.431 10 residues pruned to eliminate duplicates F: 10 11.835 2.197 0.425 0.432 0.889 0.556 CB 1.521 G: 14 19.216 2.066 0.826 0.804 0.846 0.769 CB 1.279 10 residues pruned to eliminate duplicates H: 8 6.970 1.821 -0.047 0.728 1.000 0.714 CB 1.236 I: 7 9.673 2.032 0.329 0.776 0.833 0.667 CB 1.375 6 1.963 1.541 0.535 0.297 0.600 0.400 CB 0.775 ? J: 7 5.550 1.952 0.588 0.817 0.833 0.667 CB 0.666 K: 8 8.358 1.947 0.484 0.853 0.857 0.857 CB 0.943 7 residues pruned to eliminate duplicates L: 7 4.494 1.832 -0.018 0.706 0.833 0.667 CB 1.015 M: 10 17.800 2.172 0.326 0.916 1.000 1.000 CB 1.454 8 residues pruned to eliminate duplicates N: 8 6.037 1.739 0.314 0.447 0.857 0.571 N 1.230 O: 8 7.824 2.006 0.081 0.598 0.857 0.571 CB 1.450 P: 8 4.876 1.869 0.249 0.287 0.714 0.429 CB 1.404 Q: 7 8.477 1.850 0.809 0.754 0.833 0.833 CB 0.990 7 residues pruned to eliminate duplicates R: 11 14.085 2.267 0.898 0.757 0.700 0.400 CB 1.176 11 residues pruned to eliminate duplicates S: 6 11.011 1.660 1.109 0.583 1.000 0.600 N 1.298 6 residues pruned to eliminate duplicates T: 11 13.214 1.935 0.548 0.743 0.900 0.800 CB 1.246 U: 12 9.658 1.730 0.260 0.783 0.909 0.727 CB 1.145 V: 22 5.230 1.617 0.202 0.254 0.762 0.286 CB 1.023 W: 12 15.630 2.030 0.522 0.863 0.909 0.727 CB 1.231 26 residues pruned to eliminate duplicates X: 7 5.491 1.920 0.224 0.622 0.833 0.667 CB 1.020 6 residues pruned to eliminate duplicates Y: 7 5.313 1.935 0.343 0.526 0.667 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 6 6.027 1.625 0.092 0.856 1.000 0.600 CB 1.121 Z: 7 2.388 1.522 0.888 0.246 0.500 0.333 CB 0.908 Z: 9 6.917 2.097 -0.159 0.585 0.875 0.500 CB 1.460 Z: 9 14.201 2.119 0.865 0.831 0.750 0.750 CB 1.272 9 residues pruned to eliminate duplicates Z: 6 4.705 1.863 0.574 0.803 1.000 0.600 CB 0.550 Z: 11 9.088 2.175 0.369 0.342 0.700 0.600 N 1.637 11 residues pruned to eliminate duplicates Z: 12 7.026 2.107 0.293 0.278 0.727 0.636 CB 1.374 13 residues pruned to eliminate duplicates Z: 7 5.435 2.085 0.005 0.701 1.000 0.167 CB 0.882 7 residues pruned to eliminate duplicates Z: 6 9.888 1.794 0.727 0.608 1.000 0.800 C 1.288 Z: 12 3.946 1.499 0.373 0.358 0.727 0.364 CB 0.926 Z: 6 2.652 1.566 0.115 0.413 0.600 0.400 CB 1.240 Z: 6 4.839 1.693 0.071 0.399 1.000 0.600 CB 1.328 Z: 6 5.025 1.837 0.194 0.486 0.800 0.800 N 1.299 Z: 6 5.091 2.038 0.547 0.793 1.000 0.600 CB 0.559 Z: 12 18.647 2.124 0.499 0.838 1.000 0.727 CB 1.319 11 residues pruned to eliminate duplicates Z: 16 10.458 1.654 0.395 0.694 0.867 0.733 CB 1.131 13 residues pruned to eliminate duplicates Z: 7 2.589 1.762 0.204 0.295 1.000 0.500 CB 0.627 Z: 8 12.744 1.817 0.576 0.891 1.000 0.714 N 1.209 Z: 11 10.344 1.898 0.281 0.903 0.900 0.800 CB 1.065 12 residues pruned to eliminate duplicates Z: 11 8.598 1.915 0.322 0.633 0.800 0.600 CB 1.185 7 residues pruned to eliminate duplicates Z: 8 4.635 1.785 0.818 0.204 0.571 0.286 CB 1.342 Z: 6 4.103 1.722 0.393 0.482 0.800 0.600 CB 0.974 Z: 6 7.162 1.877 0.542 0.690 0.800 0.600 CB 1.162 6 residues pruned to eliminate duplicates Z: 9 19.276 2.258 0.527 0.853 1.000 0.750 CB 1.461 9 residues pruned to eliminate duplicates Z: 6 5.350 1.869 0.122 0.569 0.800 0.800 O 1.334 Z: 7 5.123 1.930 0.236 0.743 0.833 0.667 CB 0.846 7 residues pruned to eliminate duplicates Z: 7 3.564 1.629 0.324 0.471 0.667 0.667 CB 1.042 5 residues pruned to eliminate duplicates Z: 8 3.033 1.801 0.015 0.325 0.714 0.571 CB 1.064 Z: 12 9.491 1.997 0.759 0.722 0.636 0.364 CB 1.047 12 residues pruned to eliminate duplicates Z: 11 6.120 1.668 0.059 0.400 1.000 0.800 CB 1.217 Z: 9 2.531 1.518 0.330 0.276 0.500 0.500 CB 1.143 Z: 6 3.598 1.631 0.296 0.430 0.600 0.400 N 1.364 5 residues pruned to eliminate duplicates Z: 6 4.315 1.508 0.279 0.594 0.800 0.600 O 1.143 Z: 8 7.405 2.180 0.050 0.851 1.000 0.857 CB 0.905 8 residues pruned to eliminate duplicates Z: 7 3.928 1.416 0.429 0.419 0.833 0.667 O 1.035 7 residues pruned to eliminate duplicates Z: 6 6.943 1.616 0.678 0.688 0.800 0.600 C 1.205 6 residues pruned to eliminate duplicates Z: 6 10.843 1.997 0.517 0.783 1.000 0.800 CB 1.248 7 residues pruned to eliminate duplicates Z: 9 6.944 2.059 0.300 0.820 1.000 0.750 CB 0.695 9 residues pruned to eliminate duplicates Z: 7 6.841 1.881 0.171 0.526 0.833 0.667 CB 1.483 6 1.523 1.657 1.104 0.356 0.600 0.600 CB 0.381 ? Z: 7 9.877 1.742 0.292 0.817 1.000 1.000 O 1.360 Z: 15 13.130 1.759 0.658 0.866 0.857 0.429 CB 1.028 19 residues pruned to eliminate duplicates Z: 6 2.959 1.555 0.168 0.265 0.800 0.400 O 1.191 6 residues pruned to eliminate duplicates Z: 6 6.304 1.663 0.538 0.483 1.000 0.600 C 1.121 6 residues pruned to eliminate duplicates Z: 7 3.351 1.612 0.210 0.417 0.667 0.500 O 1.147 7 residues pruned to eliminate duplicates Z: 14 6.053 1.721 0.311 0.687 0.692 0.538 CB 0.906 Z: 8 5.832 1.980 -0.184 0.629 1.000 0.714 N 1.208 13 residues pruned to eliminate duplicates Z: 8 3.336 1.731 0.429 0.204 0.714 0.429 CB 1.014 Z: 6 2.086 1.659 0.169 0.316 0.800 0.600 CB 0.736 8 1.104 1.401 0.315 0.185 0.571 0.429 CB 0.579 ? Z: 6 8.329 1.761 0.358 0.601 1.000 0.800 CB 1.415 Z: 6 7.985 1.863 0.188 0.539 1.000 0.400 O 1.553 6 residues pruned to eliminate duplicates Z: 6 6.962 1.865 0.106 0.828 1.000 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 9 17.115 2.189 1.073 0.708 0.750 0.625 CB 1.473 9 residues pruned to eliminate duplicates Z: 6 4.346 1.451 0.310 0.458 0.800 0.600 CB 1.335 6 residues pruned to eliminate duplicates Z: 14 6.111 1.691 0.558 0.181 0.846 0.385 CB 1.116 Z: 7 8.820 1.867 0.296 0.765 1.000 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 6 13.113 2.324 0.333 0.861 1.000 1.000 CB 1.391 6 residues pruned to eliminate duplicates Z: 6 5.204 1.824 0.088 0.685 0.800 0.800 CB 1.237 Z: 7 4.626 1.979 -0.101 0.613 0.833 0.500 CB 1.145 7 residues pruned to eliminate duplicates Z: 6 5.803 1.669 0.303 0.582 1.000 0.600 O 1.104 6 1.237 1.472 0.852 0.565 0.800 0.600 CB 0.238 ? Z: 6 9.300 1.851 0.694 0.741 0.800 0.600 CB 1.336 Z: 6 4.277 1.645 0.192 0.461 0.800 0.400 O 1.269 Z: 6 4.577 1.843 0.032 0.683 0.800 0.800 N 1.137 Z: 8 6.304 1.725 0.636 0.482 0.714 0.571 CB 1.204 14 residues pruned to eliminate duplicates Z: 6 3.332 1.593 0.359 0.567 0.600 0.200 CB 1.075 Z: 6 2.775 1.434 0.166 0.474 0.800 0.400 CB 0.952 Z: 8 13.705 1.906 0.505 0.779 1.000 0.571 CB 1.412 8 residues pruned to eliminate duplicates Z: 12 9.506 1.645 0.292 0.833 1.000 0.818 CB 1.012 14 residues pruned to eliminate duplicates Z: 12 4.869 1.732 0.023 0.530 0.909 0.818 CB 0.885 Z: 9 4.372 1.456 0.649 0.370 0.875 0.500 CB 0.846 Z: 16 7.266 1.747 0.108 0.750 0.800 0.533 CB 0.969 5 residues pruned to eliminate duplicates Z: 16 9.243 1.926 0.183 0.519 0.733 0.600 N 1.402 22 residues pruned to eliminate duplicates Z: 6 10.821 1.841 0.312 0.792 1.000 0.800 CB 1.552 12 residues pruned to eliminate duplicates Z: 6 3.883 1.713 0.561 0.298 0.800 0.400 CB 1.018 Z: 8 9.214 1.847 0.306 0.690 0.857 0.714 O 1.416 8 residues pruned to eliminate duplicates Z: 17 6.179 1.764 0.196 0.366 0.812 0.375 CB 1.040 9 residues pruned to eliminate duplicates Z: 8 6.377 1.583 0.318 0.678 0.857 0.571 CB 1.145 6 residues pruned to eliminate duplicates Z: 6 4.249 1.651 0.450 0.733 1.000 0.400 CB 0.644 Z: 9 5.136 1.746 0.180 0.443 0.750 0.500 N 1.246 Z: 6 5.235 1.919 -0.020 0.702 0.800 0.400 N 1.294 6 residues pruned to eliminate duplicates Z: 6 4.973 1.440 0.404 0.823 1.000 0.600 O 0.832 Z: 8 5.080 1.529 0.456 0.443 0.857 0.429 CB 1.067 Z: 6 4.018 1.652 0.216 0.387 1.000 0.600 CB 1.009 Z: 9 4.499 1.629 0.494 0.300 0.750 0.500 CB 1.089 Z: 9 20.989 2.177 0.437 0.847 1.000 0.875 CA 1.762 10 residues pruned to eliminate duplicates Z: 6 3.715 1.523 0.750 0.407 0.800 0.400 CB 0.859 Z: 6 6.368 1.761 1.093 0.571 0.800 0.400 CB 0.902 Z: 6 6.162 1.674 0.384 0.609 0.800 0.800 N 1.341 Z: 15 9.449 1.964 0.368 0.288 0.714 0.357 CB 1.671 15 residues pruned to eliminate duplicates Z: 16 11.729 1.760 0.315 0.855 1.000 0.867 CB 0.965 16 residues pruned to eliminate duplicates Z: 27 7.289 1.609 0.340 0.350 0.846 0.346 CB 0.921 24 residues pruned to eliminate duplicates Z: 10 5.122 1.404 1.056 0.283 0.667 0.333 N 1.134 Z: 6 3.836 1.493 0.278 0.458 0.800 0.600 N 1.173 Z: 6 3.095 1.354 0.450 0.584 1.000 0.400 CB 0.650 Z: 18 8.350 1.787 0.771 0.309 0.706 0.412 CB 1.120 Z: 6 5.696 1.897 0.208 0.452 1.000 0.600 CB 1.167 6 residues pruned to eliminate duplicates 10 1.907 1.476 0.226 0.289 0.778 0.667 CB 0.573 ? Z: 7 2.748 1.677 0.652 0.349 0.833 0.167 N 0.572 7 residues pruned to eliminate duplicates Z: 8 4.002 1.648 0.523 0.328 0.714 0.286 CB 1.018 Z: 7 7.251 1.363 0.806 0.621 1.000 0.667 CA 1.073 Z: 6 2.078 1.397 0.930 0.432 0.600 0.400 CB 0.616 Z: 8 2.311 1.422 0.143 0.301 0.714 0.286 CB 0.940 Z: 6 2.579 1.330 0.271 0.310 0.800 0.400 N 1.053 Z: 7 5.203 1.885 0.391 0.247 0.833 0.500 N 1.301 Z: 9 2.621 1.378 0.409 0.318 0.625 0.375 CB 0.933 Z: 11 5.909 1.673 0.099 0.820 0.800 0.700 CB 0.962 11 residues pruned to eliminate duplicates Z: 6 4.110 1.345 0.636 0.338 1.000 0.600 CB 0.996 Z: 6 4.576 1.735 0.114 0.632 0.800 0.800 CB 1.170 Z: 9 3.618 1.541 0.454 0.104 0.750 0.250 CB 1.260 Z: 10 3.783 1.548 0.621 0.185 0.667 0.444 CB 1.101 Z: 6 3.500 1.166 0.656 0.733 0.800 0.600 CB 0.821 Z: 9 4.802 1.650 0.458 0.390 0.750 0.250 CB 1.058 5 residues pruned to eliminate duplicates Z: 7 10.711 1.755 0.474 0.748 1.000 0.667 CB 1.355 7 residues pruned to eliminate duplicates Z: 6 2.639 1.795 0.072 0.408 0.600 0.600 CB 1.126 Z: 6 3.440 1.256 0.779 0.453 1.000 0.600 N 0.722 Z: 8 8.688 1.807 0.122 0.712 1.000 1.000 CB 1.337 10 residues pruned to eliminate duplicates Z: 7 2.779 1.411 0.338 0.258 0.667 0.500 CB 1.190 Z: 10 4.124 1.594 0.473 0.271 0.667 0.556 CB 1.139 10 residues pruned to eliminate duplicates 6 1.822 1.164 0.223 0.557 0.800 0.600 CB 0.677 ? Z: 7 7.959 1.765 0.503 0.584 0.833 0.667 O 1.357 6 residues pruned to eliminate duplicates Z: 6 2.870 1.460 0.484 0.405 0.600 0.400 O 1.091 7 1.632 1.103 0.311 0.225 0.833 0.500 N 0.763 ? 6 1.910 1.321 0.117 0.399 1.000 0.800 CB 0.644 ? Z: 7 2.281 1.301 0.950 0.490 0.667 0.333 CB 0.556 Z: 6 3.705 1.461 0.896 0.452 0.600 0.600 N 1.047 Z: 10 6.899 1.889 0.494 0.645 0.889 0.444 CB 0.801 10 residues pruned to eliminate duplicates Z: 12 5.609 1.627 0.332 0.584 0.818 0.273 N 0.880 Z: 7 3.230 1.813 0.090 0.256 0.833 0.167 CB 1.059 Z: 7 3.579 1.323 0.708 0.487 0.667 0.667 CB 0.983 Z: 9 9.581 1.865 0.163 0.646 1.000 0.750 CB 1.362 8 residues pruned to eliminate duplicates Z: 6 3.315 1.087 0.870 0.706 1.000 0.400 CB 0.605 Z: 6 3.285 1.342 0.566 0.514 0.800 0.600 N 0.862 Z: 6 2.070 1.076 0.641 0.417 0.800 0.400 CB 0.714 Z: 10 5.050 1.713 0.083 0.440 0.889 0.333 CB 1.086 10 residues pruned to eliminate duplicates Z: 8 3.999 1.457 0.221 0.762 1.000 0.714 CB 0.674 6 1.651 1.311 0.163 0.292 0.800 0.400 CB 0.764 ? Z: 17 7.513 1.638 0.278 0.467 0.875 0.312 N 1.061 17 residues pruned to eliminate duplicates Z: 9 3.156 1.279 0.850 0.261 0.625 0.375 O 0.992 Z: 13 5.827 1.561 0.579 0.323 0.833 0.417 CB 0.995 6 1.406 1.530 0.319 0.520 0.800 0.600 CB 0.382 ? Z: 11 6.112 1.823 -0.026 0.497 0.900 0.600 CB 1.214 11 residues pruned to eliminate duplicates 6 1.315 1.315 0.464 0.480 0.800 0.600 CB 0.390 ? Z: 6 3.641 1.092 0.363 0.789 1.000 0.800 N 0.849 Z: 6 8.332 1.945 0.243 0.657 1.000 0.400 CB 1.333 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.541 1.728 0.141 0.416 0.600 0.200 CB 1.048 6 residues pruned to eliminate duplicates Z: 7 5.877 1.868 0.018 0.447 0.833 0.500 CA 1.598 7 residues pruned to eliminate duplicates Z: 7 5.871 1.864 0.150 0.359 0.833 0.500 O 1.562 7 residues pruned to eliminate duplicates Z: 9 4.852 1.854 0.215 0.330 0.625 0.375 CB 1.468 9 residues pruned to eliminate duplicates Z: 7 3.432 1.816 0.118 0.271 0.667 0.333 O 1.342 7 residues pruned to eliminate duplicates Z: 6 7.085 1.993 0.110 0.670 0.800 0.600 O 1.530 Z: 7 3.304 1.481 0.497 0.307 0.667 0.500 CB 1.131 5 residues pruned to eliminate duplicates Z: 7 4.162 1.650 0.284 0.401 0.833 0.500 N 1.067 7 residues pruned to eliminate duplicates Z: 7 7.422 1.981 0.207 0.418 0.833 0.500 N 1.656 8 residues pruned to eliminate duplicates Z: 6 2.677 1.375 0.541 0.287 0.800 0.400 CB 0.898 Z: 6 8.634 1.880 0.568 0.733 0.800 0.800 CB 1.328 Z: 6 4.622 1.986 0.308 0.660 0.600 0.200 CB 1.144 6 residues pruned to eliminate duplicates Z: 8 4.522 1.552 0.564 0.486 0.714 0.571 CB 0.999 7 residues pruned to eliminate duplicates Z: 8 8.451 1.990 0.408 0.662 0.857 0.429 CB 1.144 29 residues pruned to eliminate duplicates Z: 10 11.563 1.807 0.381 0.820 1.000 0.667 CB 1.170 8 residues pruned to eliminate duplicates Z: 8 9.263 1.852 0.331 0.842 1.000 0.857 CB 1.059 8 residues pruned to eliminate duplicates Z: 7 4.141 1.820 0.127 0.550 1.000 0.333 CB 0.785 7 residues pruned to eliminate duplicates Z: 9 5.788 1.793 0.271 0.414 0.875 0.375 CB 1.123 9 residues pruned to eliminate duplicates Z: 7 3.508 1.508 0.141 0.433 0.667 0.333 O 1.338 12 residues pruned to eliminate duplicates Z: 6 4.116 1.263 0.447 0.451 1.000 0.800 C 1.059 6 residues pruned to eliminate duplicates Z: 6 4.587 1.571 0.303 0.594 0.800 0.400 CB 1.145 6 residues pruned to eliminate duplicates Z: 6 5.757 1.779 0.415 0.472 0.800 0.600 CB 1.315 Z: 7 3.528 1.514 0.015 0.380 0.833 0.500 O 1.278 Z: 6 4.385 1.516 0.148 0.436 1.000 1.000 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 3.687 1.750 -0.044 0.267 1.000 0.600 CB 1.286 6 residues pruned to eliminate duplicates Z: 9 4.709 1.652 0.336 0.402 0.875 0.375 CB 0.955 20 residues pruned to eliminate duplicates Z: 7 2.026 1.518 0.154 0.325 0.667 0.333 CB 0.859 7 residues pruned to eliminate duplicates Z: 6 5.247 1.822 0.125 0.531 0.800 0.800 N 1.389 6 residues pruned to eliminate duplicates Z: 8 8.244 1.808 0.230 0.561 1.000 0.714 CB 1.321 8 residues pruned to eliminate duplicates Z: 8 9.581 1.833 0.372 0.567 1.000 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 6 6.046 1.368 0.467 0.805 1.000 0.800 N 1.032 Z: 9 8.226 1.637 0.406 0.588 0.875 0.625 CA 1.327 Z: 6 2.282 1.503 0.162 0.344 0.600 0.400 N 1.154 5 residues pruned to eliminate duplicates Z: 13 15.462 1.868 0.373 0.898 1.000 1.000 CB 1.245 11 residues pruned to eliminate duplicates Z: 6 6.213 1.726 0.269 0.776 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 14 7.405 1.564 0.264 0.452 1.000 0.462 CB 1.092 14 residues pruned to eliminate duplicates Z: 9 2.872 1.781 0.748 0.259 0.375 0.250 N 1.145 9 residues pruned to eliminate duplicates Z: 13 12.464 1.703 0.860 0.562 0.750 0.333 O 1.427 13 residues pruned to eliminate duplicates Z: 7 5.958 1.709 0.781 0.715 0.667 0.500 CB 0.987 7 residues pruned to eliminate duplicates Z: 10 8.638 1.991 0.753 0.765 1.000 0.556 CB 0.652 10 residues pruned to eliminate duplicates Z: 17 12.943 1.806 0.682 0.505 0.812 0.312 CB 1.305 17 residues pruned to eliminate duplicates Z: 12 12.394 1.927 0.553 0.872 1.000 0.636 CB 0.910 12 residues pruned to eliminate duplicates Z: 13 11.436 1.800 0.593 0.706 0.917 0.583 CB 1.042 13 residues pruned to eliminate duplicates Z: 15 16.241 1.846 0.732 0.793 0.929 0.714 N 1.131 15 residues pruned to eliminate duplicates Z: 15 11.918 1.797 0.626 0.877 0.857 0.571 CB 0.924 15 residues pruned to eliminate duplicates Z: 11 13.532 1.765 0.666 0.813 0.900 0.500 N 1.232 11 residues pruned to eliminate duplicates Z: 17 12.684 1.819 0.522 0.773 0.875 0.438 CB 1.028 17 residues pruned to eliminate duplicates Z: 16 11.971 1.752 0.676 0.785 0.867 0.533 CB 0.946 16 residues pruned to eliminate duplicates Z: 13 5.484 1.771 0.313 0.419 0.583 0.250 CB 1.271 13 residues pruned to eliminate duplicates Z: 9 6.049 1.810 0.192 0.526 0.750 0.500 CB 1.289 9 residues pruned to eliminate duplicates Z: 11 7.148 1.781 0.287 0.411 0.900 0.100 N 1.203 11 residues pruned to eliminate duplicates Z: 12 7.339 1.753 0.426 0.427 0.818 0.273 N 1.167 12 residues pruned to eliminate duplicates Z: 10 6.786 1.719 0.158 0.506 0.889 0.444 CB 1.270 10 residues pruned to eliminate duplicates Z: 19 7.895 1.605 0.207 0.485 0.833 0.500 CB 1.170 19 residues pruned to eliminate duplicates Z: 19 14.389 1.834 0.250 0.679 1.000 0.778 N 1.254 19 residues pruned to eliminate duplicates Z: 7 6.220 1.884 -0.025 0.741 0.833 0.333 N 1.337 7 residues pruned to eliminate duplicates Z: 11 8.426 1.805 0.273 0.676 1.000 0.700 N 0.985 11 residues pruned to eliminate duplicates Z: 10 12.372 1.903 0.582 0.677 0.889 0.667 N 1.309 10 residues pruned to eliminate duplicates Z: 17 11.851 1.814 0.512 0.604 0.812 0.500 CB 1.204 21 residues pruned to eliminate duplicates Z: 9 8.133 1.969 0.178 0.737 0.750 0.625 N 1.336 9 residues pruned to eliminate duplicates Z: 10 11.265 1.866 0.692 0.686 0.889 0.556 N 1.128 10 residues pruned to eliminate duplicates Z: 11 11.659 1.931 0.427 0.752 0.800 0.700 N 1.336 11 residues pruned to eliminate duplicates Z: 20 10.202 1.801 0.316 0.553 0.789 0.368 CB 1.187 20 residues pruned to eliminate duplicates Z: 23 11.132 1.728 0.469 0.578 0.773 0.409 N 1.122 23 residues pruned to eliminate duplicates Z: 8 3.235 1.482 0.304 0.373 0.714 0.571 CB 1.014 Z: 13 2.482 1.255 0.255 0.293 0.750 0.250 CB 0.765 21 residues pruned to eliminate duplicates Z: 11 5.510 1.610 0.236 0.570 0.800 0.600 N 1.023 11 residues pruned to eliminate duplicates Z: 25 13.643 1.779 0.317 0.615 0.875 0.417 N 1.218 25 residues pruned to eliminate duplicates Z: 7 5.420 1.719 0.344 0.392 0.833 0.333 N 1.289 7 residues pruned to eliminate duplicates Z: 9 9.391 1.700 0.738 0.666 0.875 0.750 CB 1.102 8 residues pruned to eliminate duplicates Z: 9 13.747 1.929 0.533 0.690 1.000 0.750 N 1.382 8 residues pruned to eliminate duplicates Z: 9 12.494 1.730 0.696 0.913 1.000 1.000 CB 1.066 9 residues pruned to eliminate duplicates Z: 7 9.916 1.979 1.038 0.709 0.833 0.667 N 0.997 8 residues pruned to eliminate duplicates Z: 8 13.292 1.947 0.632 0.870 0.857 0.714 N 1.346 7 residues pruned to eliminate duplicates Z: 7 14.328 2.136 0.453 0.832 1.000 0.333 CB 1.415 7 residues pruned to eliminate duplicates Z: 8 11.994 1.920 0.601 0.852 0.857 0.429 N 1.273 8 residues pruned to eliminate duplicates Z: 11 10.810 2.035 0.680 0.398 0.800 0.600 CB 1.391 10 residues pruned to eliminate duplicates Z: 11 16.709 2.045 0.463 0.811 0.900 0.600 CB 1.496 13 residues pruned to eliminate duplicates Z: 12 19.872 2.044 0.743 0.808 1.000 0.545 CB 1.286 12 residues pruned to eliminate duplicates Z: 12 22.484 2.107 0.811 0.780 1.000 0.636 CB 1.388 12 residues pruned to eliminate duplicates Z: 12 22.514 2.023 0.890 0.830 1.000 0.727 CB 1.335 12 residues pruned to eliminate duplicates Z: 9 17.349 1.870 0.805 0.870 1.000 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 14 16.301 2.077 0.384 0.678 1.000 0.538 CB 1.335 14 residues pruned to eliminate duplicates Z: 13 12.915 2.036 0.515 0.617 0.833 0.500 CB 1.298 13 residues pruned to eliminate duplicates Z: 9 6.667 2.158 0.360 0.341 0.750 0.250 N 1.273 9 residues pruned to eliminate duplicates Z: 7 7.642 1.789 0.667 0.620 0.833 0.333 CB 1.120 7 residues pruned to eliminate duplicates Z: 11 11.102 2.040 0.844 0.468 0.700 0.300 CB 1.377 11 residues pruned to eliminate duplicates Z: 8 9.272 1.719 0.797 0.677 0.857 0.714 CB 1.124 13 residues pruned to eliminate duplicates Z: 8 9.443 1.761 0.696 0.678 1.000 0.714 CB 1.014 8 residues pruned to eliminate duplicates Z: 8 12.456 1.717 1.106 0.660 1.000 0.571 N 1.123 8 residues pruned to eliminate duplicates Z: 7 10.876 1.703 0.993 0.661 1.000 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 8 11.732 1.762 0.828 0.696 1.000 0.714 N 1.151 8 residues pruned to eliminate duplicates Z: 6 9.110 1.821 0.717 0.616 1.000 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 9 8.046 1.757 0.375 0.425 0.875 0.500 CB 1.455 9 residues pruned to eliminate duplicates Z: 9 8.674 1.812 0.435 0.445 0.875 0.500 CB 1.426 9 residues pruned to eliminate duplicates Z: 7 8.221 1.920 0.109 0.623 1.000 0.333 CB 1.403 7 residues pruned to eliminate duplicates Z: 13 5.687 1.731 0.319 0.395 0.667 0.333 CB 1.205 10 residues pruned to eliminate duplicates Z: 6 4.756 1.575 0.313 0.351 1.000 0.200 O 1.209 6 residues pruned to eliminate duplicates Z: 7 5.460 1.495 0.462 0.604 1.000 0.500 O 0.924 6 residues pruned to eliminate duplicates Z: 8 6.482 2.179 0.463 0.284 0.571 0.143 CB 1.716 Z: 10 6.029 1.731 0.766 0.394 0.778 0.333 N 0.946 9 residues pruned to eliminate duplicates Z: 6 9.197 1.847 0.588 0.765 0.800 0.600 O 1.385 15 residues pruned to eliminate duplicates Z: 13 10.311 2.190 0.194 0.287 0.833 0.500 CB 1.735 13 residues pruned to eliminate duplicates Z: 10 10.926 2.344 0.634 0.328 0.778 0.444 N 1.476 11 residues pruned to eliminate duplicates Z: 9 13.046 2.012 0.823 0.472 1.000 0.750 N 1.294 12 residues pruned to eliminate duplicates Z: 6 2.898 1.831 -0.229 0.524 0.800 0.000 CB 1.120 6 residues pruned to eliminate duplicates Z: 19 11.740 2.197 0.236 0.307 0.722 0.444 CB 1.749 34 residues pruned to eliminate duplicates Z: 6 6.826 1.920 0.328 0.653 1.000 0.400 CB 1.038 6 residues pruned to eliminate duplicates 6 1.554 1.814 -0.069 0.193 0.600 0.400 CB 0.990 ? Z: 16 11.050 1.946 0.127 0.439 1.000 0.467 CB 1.386 16 residues pruned to eliminate duplicates Z: 7 8.005 1.990 0.326 0.685 0.833 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 15 13.390 1.927 0.477 0.463 0.929 0.500 N 1.407 16 residues pruned to eliminate duplicates Z: 6 11.680 1.981 0.461 0.695 1.000 0.600 CB 1.510 6 residues pruned to eliminate duplicates Z: 11 14.934 2.053 0.418 0.528 1.000 0.700 CB 1.578 14 residues pruned to eliminate duplicates Z: 7 6.434 2.012 0.384 0.451 0.667 0.333 CA 1.488 7 residues pruned to eliminate duplicates Z: 14 9.770 1.875 0.331 0.460 0.923 0.615 N 1.225 14 residues pruned to eliminate duplicates Z: 16 9.879 1.937 0.177 0.413 0.867 0.533 CB 1.414 16 residues pruned to eliminate duplicates Z: 11 8.433 1.987 0.060 0.415 0.900 0.400 N 1.536 11 residues pruned to eliminate duplicates Z: 12 8.621 1.998 0.208 0.491 0.818 0.364 CB 1.328 12 residues pruned to eliminate duplicates Z: 11 15.972 2.202 0.560 0.677 0.800 0.700 CB 1.561 11 residues pruned to eliminate duplicates Z: 13 16.891 2.001 0.484 0.657 1.000 0.667 CB 1.419 13 residues pruned to eliminate duplicates Z: 12 16.906 2.106 0.533 0.681 0.909 0.727 CB 1.471 13 residues pruned to eliminate duplicates Z: 9 29.333 2.354 0.944 0.858 1.000 0.875 CB 1.669 9 residues pruned to eliminate duplicates Z: 10 26.384 2.264 0.862 0.801 1.000 0.778 CB 1.604 10 residues pruned to eliminate duplicates Z: 9 24.999 2.316 0.703 0.879 1.000 0.750 CB 1.625 9 residues pruned to eliminate duplicates Z: 13 17.258 2.008 0.629 0.623 1.000 0.583 CB 1.356 13 residues pruned to eliminate duplicates Z: 12 19.205 2.062 0.672 0.682 0.909 0.545 CB 1.563 12 residues pruned to eliminate duplicates Z: 20 19.756 1.874 0.629 0.726 0.947 0.684 CB 1.277 20 residues pruned to eliminate duplicates Z: 14 15.465 2.107 0.651 0.517 0.769 0.538 CB 1.576 14 residues pruned to eliminate duplicates Z: 22 15.867 2.030 0.311 0.585 0.810 0.571 CB 1.482 20 residues pruned to eliminate duplicates Z: 10 18.127 2.218 0.370 0.883 1.000 0.667 CB 1.438 10 residues pruned to eliminate duplicates Z: 11 15.055 2.195 0.831 0.667 0.800 0.400 CB 1.269 11 residues pruned to eliminate duplicates Z: 20 15.084 2.091 0.467 0.606 0.842 0.684 CB 1.211 19 residues pruned to eliminate duplicates Z: 13 20.189 2.100 0.761 0.827 1.000 0.750 CB 1.188 13 residues pruned to eliminate duplicates Z: 21 21.160 2.122 0.778 0.541 0.800 0.650 N 1.505 21 residues pruned to eliminate duplicates Z: 16 19.234 2.183 0.829 0.668 0.933 0.600 CB 1.141 16 residues pruned to eliminate duplicates Z: 6 6.498 2.144 0.613 0.489 0.800 0.800 CB 1.062 6 residues pruned to eliminate duplicates Z: 6 4.712 2.055 0.808 0.493 0.800 0.600 CB 0.714 6 residues pruned to eliminate duplicates Z: 11 6.231 1.935 0.536 0.431 0.800 0.400 CB 0.890 11 residues pruned to eliminate duplicates Z: 18 23.545 2.096 0.882 0.874 1.000 0.824 CB 1.053 24 residues pruned to eliminate duplicates Z: 21 20.137 2.039 0.666 0.860 1.000 0.750 CB 0.974 21 residues pruned to eliminate duplicates Z: 19 22.896 2.075 0.842 0.834 0.944 0.667 CB 1.121 19 residues pruned to eliminate duplicates Z: 19 24.839 2.060 0.864 0.816 0.944 0.611 CB 1.226 19 residues pruned to eliminate duplicates Z: 16 23.680 2.124 0.947 0.870 0.933 0.667 CB 1.156 16 residues pruned to eliminate duplicates Z: 12 7.525 1.892 0.421 0.542 0.818 0.273 CB 0.990 12 residues pruned to eliminate duplicates Z: 23 11.356 2.064 0.578 0.477 0.636 0.364 CB 1.196 23 residues pruned to eliminate duplicates Z: 12 7.677 1.846 0.217 0.412 0.909 0.364 CB 1.242 7 residues pruned to eliminate duplicates Z: 20 21.972 2.085 0.610 0.825 1.000 0.579 CB 1.133 20 residues pruned to eliminate duplicates 7 1.851 1.636 0.223 0.214 0.667 0.333 CB 0.794 ? Z: 8 3.054 1.672 0.652 0.321 1.000 0.429 CB 0.510 8 residues pruned to eliminate duplicates Z: 25 7.826 1.725 0.689 0.338 0.667 0.292 N 0.981 25 residues pruned to eliminate duplicates 9 1.946 1.590 0.196 0.193 0.750 0.250 CB 0.696 ? Z: 14 5.446 1.670 0.476 0.147 0.846 0.308 CB 1.118 14 residues pruned to eliminate duplicates Z: 12 3.098 1.583 0.247 0.115 0.727 0.455 CB 1.058 16 residues pruned to eliminate duplicates 277 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 11 E: 6 F: 9 G: 7 H: 9 I: 6 J: 6 K: 10 L: 8 M: 6 N: 9 O: 7 P: 17 Q: 25 R: 9 S: 12 T: 8 U: 13 V: 16 W: 12 X: 11 Y: 30 Z: 10 CC for partial structure against native data = 15.26 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.541, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.628, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.683, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.685, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.685, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.683, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.677, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.672, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3410 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 645 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 9.339 2.099 0.063 0.355 0.778 0.444 CB 1.484 B: 8 21.292 2.369 0.713 0.858 1.000 0.857 CB 1.460 C: 8 5.023 1.958 -0.041 0.492 0.857 0.714 CB 1.189 D: 12 14.573 2.012 0.436 0.722 0.909 0.818 CB 1.369 9 residues pruned to eliminate duplicates E: 8 13.187 2.179 0.228 0.800 0.857 0.571 CB 1.672 F: 13 8.006 2.232 0.262 0.338 0.667 0.250 CB 1.469 15 residues pruned to eliminate duplicates G: 16 5.656 1.997 0.391 0.287 0.867 0.333 CB 0.771 H: 17 6.016 1.940 0.316 0.317 0.938 0.375 CB 0.768 16 residues pruned to eliminate duplicates I: 13 11.528 1.995 0.275 0.415 1.000 0.667 N 1.430 J: 12 18.014 2.101 0.674 0.817 0.909 0.545 N 1.290 6 residues pruned to eliminate duplicates K: 8 11.360 2.091 0.203 0.773 0.857 0.714 CB 1.564 L: 15 8.532 2.128 0.186 0.361 0.714 0.429 CB 1.470 15 residues pruned to eliminate duplicates M: 6 2.345 2.145 0.421 0.414 0.600 0.400 CB 0.627 N: 7 12.511 2.140 0.180 0.856 1.000 0.667 CB 1.491 7 residues pruned to eliminate duplicates O: 7 4.226 1.942 0.054 0.861 0.833 0.667 CB 0.743 P: 7 7.227 1.962 0.028 0.589 0.833 0.667 CB 1.613 Q: 12 11.356 1.932 0.362 0.613 0.909 0.636 CB 1.286 R: 13 20.267 2.152 0.383 0.798 0.917 0.750 CB 1.651 12 residues pruned to eliminate duplicates S: 16 17.817 1.996 0.504 0.862 1.000 0.667 CB 1.126 16 residues pruned to eliminate duplicates T: 7 4.103 1.911 -0.051 0.403 0.667 0.333 CB 1.534 U: 11 3.413 1.677 0.596 0.308 0.800 0.400 CB 0.623 V: 11 23.044 2.122 0.789 0.870 1.000 0.800 CB 1.401 17 residues pruned to eliminate duplicates W: 7 3.064 1.488 0.289 0.650 0.833 0.333 N 0.681 X: 9 10.536 1.860 0.513 0.556 0.875 0.625 CB 1.432 Y: 12 7.794 1.834 0.212 0.554 0.909 0.455 CB 1.103 11 residues pruned to eliminate duplicates Z: 12 15.951 2.044 0.424 0.810 1.000 0.727 CB 1.261 11 residues pruned to eliminate duplicates Z: 6 7.509 2.070 0.261 0.838 1.000 0.800 CB 0.962 Z: 18 12.647 1.841 0.110 0.753 0.882 0.529 CB 1.358 Z: 7 7.839 1.918 0.197 0.530 0.833 0.500 CB 1.624 7 residues pruned to eliminate duplicates Z: 8 4.841 1.637 0.363 0.391 0.714 0.571 O 1.288 Z: 10 12.282 1.913 0.272 0.872 1.000 0.778 CB 1.227 10 residues pruned to eliminate duplicates Z: 9 20.012 2.276 0.690 0.848 1.000 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 19 13.708 1.868 0.677 0.663 0.833 0.444 CB 1.064 12 residues pruned to eliminate duplicates Z: 9 8.383 1.973 0.155 0.568 0.875 0.625 CB 1.392 Z: 7 7.073 1.910 0.100 0.895 1.000 1.000 CB 0.985 6 residues pruned to eliminate duplicates Z: 6 14.747 2.072 0.522 0.821 1.000 1.000 CB 1.583 6 residues pruned to eliminate duplicates Z: 12 22.418 2.165 0.511 0.868 1.000 1.000 CB 1.510 12 residues pruned to eliminate duplicates Z: 7 11.718 1.918 0.381 0.689 1.000 0.833 O 1.519 Z: 11 9.143 1.911 0.271 0.541 0.900 0.500 CB 1.270 10 residues pruned to eliminate duplicates Z: 8 6.278 1.878 0.177 0.524 1.000 0.714 CB 1.049 Z: 8 10.341 1.730 0.565 0.836 1.000 0.571 CB 1.080 Z: 7 8.278 2.005 0.094 0.656 0.833 0.833 O 1.599 7 residues pruned to eliminate duplicates Z: 7 6.298 1.491 0.840 0.323 1.000 0.500 CB 1.139 Z: 10 6.563 1.682 0.059 0.521 1.000 0.556 CB 1.203 8 residues pruned to eliminate duplicates Z: 11 8.504 1.896 0.336 0.582 0.800 0.700 CB 1.227 8 residues pruned to eliminate duplicates Z: 8 8.031 2.022 0.622 0.776 0.714 0.714 CB 1.015 8 residues pruned to eliminate duplicates Z: 6 9.379 2.169 0.253 0.796 1.000 0.600 CB 1.191 6 residues pruned to eliminate duplicates 7 1.573 1.227 0.174 0.609 1.000 0.667 O 0.402 ? Z: 10 7.572 1.806 0.569 0.488 0.778 0.444 CB 1.159 Z: 10 6.698 1.819 0.606 0.808 0.889 0.556 CB 0.657 Z: 6 8.733 2.035 0.130 0.749 1.000 0.600 CB 1.360 Z: 11 16.543 2.047 0.625 0.782 1.000 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 12 6.750 2.250 -0.070 0.198 0.727 0.364 CB 1.917 12 residues pruned to eliminate duplicates Z: 13 4.334 1.821 -0.070 0.838 0.833 0.750 CB 0.663 7 residues pruned to eliminate duplicates Z: 11 23.911 2.129 0.887 0.767 1.000 0.700 N 1.485 11 residues pruned to eliminate duplicates Z: 7 7.239 2.211 0.215 0.886 1.000 1.000 CB 0.794 6 residues pruned to eliminate duplicates Z: 8 6.073 1.786 0.616 0.411 0.857 0.429 CB 1.018 Z: 10 9.571 1.713 0.755 0.723 1.000 0.667 CB 0.868 8 residues pruned to eliminate duplicates Z: 7 8.170 1.860 -0.146 0.815 1.000 0.833 CB 1.598 Z: 10 16.539 2.009 0.529 0.702 0.889 0.667 CB 1.680 10 residues pruned to eliminate duplicates Z: 7 5.973 1.852 0.317 0.530 0.667 0.333 N 1.457 7 residues pruned to eliminate duplicates Z: 18 17.138 1.867 0.425 0.820 0.882 0.765 CB 1.342 24 residues pruned to eliminate duplicates Z: 8 10.297 1.977 0.437 0.772 1.000 0.571 CB 1.076 8 residues pruned to eliminate duplicates Z: 9 10.451 1.838 0.433 0.566 0.875 0.500 CB 1.504 9 residues pruned to eliminate duplicates Z: 8 4.986 1.838 -0.154 0.618 0.857 0.714 CA 1.264 8 residues pruned to eliminate duplicates Z: 9 8.633 1.858 0.565 0.735 1.000 0.375 CB 0.850 5 residues pruned to eliminate duplicates Z: 6 5.383 1.600 0.329 0.523 1.000 0.400 CA 1.107 Z: 6 3.260 1.556 -0.015 0.507 0.800 0.600 CB 1.180 Z: 8 8.052 1.868 0.389 0.523 1.000 0.714 CB 1.146 8 residues pruned to eliminate duplicates Z: 8 9.514 1.682 1.049 0.848 1.000 0.714 CB 0.774 Z: 7 2.817 1.371 0.204 0.375 0.667 0.500 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 12.893 1.837 0.435 0.763 1.000 0.714 CB 1.464 5 residues pruned to eliminate duplicates Z: 6 9.683 1.952 0.265 0.685 1.000 0.800 O 1.480 Z: 6 4.124 1.832 0.212 0.551 0.600 0.400 CA 1.317 7 residues pruned to eliminate duplicates Z: 11 6.720 2.095 0.467 0.451 0.800 0.300 CB 0.910 Z: 7 6.817 1.671 0.323 0.547 1.000 0.667 N 1.202 8 residues pruned to eliminate duplicates Z: 9 4.139 1.778 0.218 0.308 0.875 0.375 CB 0.956 Z: 9 9.097 1.801 0.531 0.467 0.875 0.625 O 1.378 Z: 8 6.662 1.659 0.563 0.361 0.857 0.286 N 1.316 7 residues pruned to eliminate duplicates Z: 6 4.351 1.696 0.576 0.537 0.600 0.400 CB 1.170 Z: 12 8.189 1.866 0.345 0.761 0.909 0.636 CB 0.859 12 residues pruned to eliminate duplicates Z: 11 3.387 1.394 0.535 0.227 0.600 0.400 CB 1.148 Z: 7 3.495 1.489 0.732 0.354 0.667 0.500 N 0.972 Z: 18 17.488 1.923 0.498 0.812 0.882 0.765 CB 1.271 19 residues pruned to eliminate duplicates Z: 6 8.752 1.763 0.714 0.628 0.800 0.800 N 1.435 6 residues pruned to eliminate duplicates Z: 9 7.661 1.904 -0.125 0.568 1.000 0.750 CB 1.521 9 residues pruned to eliminate duplicates Z: 10 10.668 1.664 0.834 0.747 0.889 0.556 N 1.051 11 residues pruned to eliminate duplicates Z: 8 6.933 1.589 0.633 0.821 0.857 0.714 CB 0.892 8 residues pruned to eliminate duplicates Z: 10 3.671 1.867 -0.121 0.547 0.778 0.667 CB 0.916 10 residues pruned to eliminate duplicates Z: 7 5.158 2.061 0.027 0.417 0.833 0.333 CB 1.301 7 residues pruned to eliminate duplicates Z: 6 4.461 1.904 -0.148 0.818 0.800 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 18 17.814 1.791 0.598 0.828 1.000 0.882 CB 1.137 18 residues pruned to eliminate duplicates Z: 8 3.225 1.787 -0.140 0.390 0.571 0.286 CB 1.558 8 residues pruned to eliminate duplicates Z: 9 10.148 1.787 0.532 0.527 0.875 0.500 CB 1.458 18 residues pruned to eliminate duplicates Z: 10 13.163 1.952 0.368 0.763 1.000 0.778 CB 1.301 8 residues pruned to eliminate duplicates Z: 6 2.740 1.603 0.175 0.418 0.800 0.400 CB 0.886 Z: 6 2.297 1.290 0.142 0.583 1.000 0.800 N 0.644 6 residues pruned to eliminate duplicates Z: 9 2.837 1.658 0.425 0.215 0.500 0.375 CB 1.187 Z: 7 4.269 1.629 0.224 0.492 0.833 0.500 CB 1.058 Z: 7 3.193 1.652 0.424 0.349 0.667 0.333 CB 0.979 Z: 13 8.248 2.120 0.859 0.509 0.667 0.667 CB 0.898 11 residues pruned to eliminate duplicates Z: 8 4.333 1.603 0.216 0.395 0.714 0.571 N 1.314 Z: 7 3.791 1.426 0.249 0.796 0.833 0.500 CB 0.805 4 residues pruned to eliminate duplicates Z: 11 14.647 1.842 0.227 0.893 1.000 1.000 N 1.472 11 residues pruned to eliminate duplicates Z: 8 6.926 1.860 0.547 0.605 1.000 0.714 CB 0.823 8 residues pruned to eliminate duplicates Z: 6 4.238 1.756 0.032 0.652 0.800 0.600 CB 1.135 Z: 7 6.999 1.677 0.513 0.835 1.000 0.500 CB 0.844 7 residues pruned to eliminate duplicates Z: 16 8.729 1.943 0.487 0.454 0.800 0.400 CB 1.022 13 residues pruned to eliminate duplicates Z: 12 4.479 1.609 0.282 0.327 0.727 0.455 CB 1.089 Z: 8 4.604 1.738 0.371 0.422 0.714 0.286 CB 1.109 8 residues pruned to eliminate duplicates Z: 9 5.255 2.049 0.661 0.582 0.750 0.625 CB 0.673 Z: 12 3.819 1.677 0.459 0.257 0.727 0.364 CB 0.855 6 residues pruned to eliminate duplicates Z: 6 6.587 1.655 0.057 0.802 1.000 0.800 N 1.293 Z: 8 6.089 1.685 0.078 0.674 0.857 0.429 CB 1.259 8 residues pruned to eliminate duplicates Z: 7 8.208 2.142 0.032 0.647 1.000 0.833 CB 1.322 7 residues pruned to eliminate duplicates Z: 17 16.697 1.974 0.624 0.551 0.875 0.438 CB 1.417 22 residues pruned to eliminate duplicates Z: 6 4.486 1.813 0.223 0.559 0.800 0.600 CB 1.068 Z: 12 8.431 1.763 0.524 0.433 0.818 0.455 CB 1.240 7 residues pruned to eliminate duplicates Z: 8 6.142 1.869 0.292 0.851 1.000 0.714 CB 0.712 Z: 6 7.304 2.117 0.242 0.688 1.000 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 9 4.521 1.520 0.489 0.419 0.875 0.500 CB 0.878 Z: 14 7.575 1.819 0.302 0.814 0.846 0.846 CB 0.798 14 residues pruned to eliminate duplicates Z: 9 2.948 1.403 1.066 0.229 0.875 0.375 CB 0.564 7 1.714 1.312 0.396 0.216 0.667 0.333 N 0.801 ? Z: 13 16.607 1.913 0.462 0.802 1.000 0.500 CB 1.316 13 residues pruned to eliminate duplicates Z: 8 3.527 1.591 0.345 0.195 0.714 0.286 O 1.254 8 residues pruned to eliminate duplicates Z: 6 2.112 1.222 0.588 0.392 0.800 0.400 N 0.682 Z: 8 5.900 1.582 0.492 0.471 0.857 0.571 CA 1.135 Z: 14 8.169 1.594 0.353 0.519 0.846 0.615 CB 1.218 14 residues pruned to eliminate duplicates Z: 7 5.496 1.981 0.355 0.568 0.833 0.500 CB 0.939 7 residues pruned to eliminate duplicates Z: 15 6.969 1.749 0.358 0.228 0.857 0.500 N 1.256 12 residues pruned to eliminate duplicates Z: 6 3.708 1.684 0.151 0.523 0.600 0.400 N 1.394 12 residues pruned to eliminate duplicates Z: 7 2.779 1.295 0.293 0.295 1.000 0.500 CA 0.852 Z: 8 5.508 1.632 0.561 0.516 0.714 0.571 CB 1.125 6 residues pruned to eliminate duplicates Z: 18 15.922 1.890 0.293 0.842 0.941 0.706 CB 1.251 18 residues pruned to eliminate duplicates Z: 15 7.668 1.676 0.441 0.457 0.857 0.429 CB 1.035 15 residues pruned to eliminate duplicates Z: 12 5.050 1.750 0.492 0.399 0.636 0.455 CB 1.019 12 residues pruned to eliminate duplicates Z: 7 10.782 1.802 0.342 0.837 1.000 0.833 CB 1.362 14 residues pruned to eliminate duplicates 6 1.769 1.161 -0.158 0.787 1.000 0.800 N 0.629 ? Z: 7 5.050 1.245 0.874 0.839 1.000 0.667 N 0.660 Z: 8 4.950 1.591 0.713 0.360 0.714 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 7.465 1.745 0.315 0.436 0.857 0.429 CB 1.533 Z: 10 6.280 1.685 0.467 0.425 0.667 0.444 CA 1.373 Z: 15 23.159 2.166 0.787 0.818 1.000 0.643 CB 1.214 20 residues pruned to eliminate duplicates 6 1.124 1.272 0.069 0.318 0.600 0.400 CB 0.754 ? Z: 6 3.328 1.804 0.574 0.365 0.600 0.600 N 1.010 7 residues pruned to eliminate duplicates Z: 7 7.446 1.674 0.476 0.651 0.833 0.667 CB 1.282 10 residues pruned to eliminate duplicates Z: 7 3.815 1.663 0.228 0.566 0.833 0.667 CB 0.859 6 residues pruned to eliminate duplicates Z: 7 3.777 1.629 0.165 0.402 1.000 0.333 CB 0.901 5 residues pruned to eliminate duplicates Z: 14 13.680 1.914 0.496 0.574 0.846 0.538 N 1.459 14 residues pruned to eliminate duplicates Z: 9 4.829 1.704 0.349 0.435 0.875 0.625 CB 0.907 9 residues pruned to eliminate duplicates Z: 6 2.911 1.430 0.308 0.385 0.800 0.600 CB 0.983 6 residues pruned to eliminate duplicates Z: 6 2.989 1.649 0.895 0.828 0.800 0.600 CB 0.403 6 residues pruned to eliminate duplicates Z: 7 3.917 1.561 0.331 0.516 0.667 0.667 CB 1.136 7 residues pruned to eliminate duplicates Z: 9 7.189 1.906 0.141 0.757 0.875 0.625 CB 1.062 6 residues pruned to eliminate duplicates Z: 18 6.453 1.985 0.279 0.312 0.765 0.529 CB 0.993 17 residues pruned to eliminate duplicates Z: 9 3.418 1.515 0.423 0.263 0.750 0.375 CB 0.979 Z: 6 2.379 1.391 -0.092 0.561 0.800 0.600 CA 0.992 Z: 6 3.219 1.251 0.240 0.814 1.000 0.800 N 0.706 Z: 9 3.021 1.261 0.478 0.319 0.625 0.500 CB 1.119 Z: 6 2.590 1.286 0.172 0.473 1.000 0.800 CB 0.790 Z: 8 2.525 1.618 0.048 0.329 0.714 0.286 CB 0.950 Z: 10 10.172 1.585 0.712 0.762 0.889 0.889 CB 1.114 Z: 10 5.440 1.797 0.161 0.576 1.000 0.667 CB 0.808 Z: 7 6.501 1.875 0.029 0.640 0.833 0.500 N 1.449 6 residues pruned to eliminate duplicates Z: 6 3.923 1.493 0.098 0.707 1.000 0.800 CB 0.887 Z: 6 4.755 1.501 1.463 0.300 0.600 0.400 N 1.199 Z: 9 2.142 1.390 0.455 0.109 0.625 0.250 CB 0.984 Z: 9 4.143 1.539 0.606 0.120 0.750 0.500 N 1.275 Z: 10 9.358 1.655 0.807 0.481 0.778 0.556 N 1.367 6 residues pruned to eliminate duplicates Z: 17 7.744 1.713 0.602 0.378 0.812 0.562 CB 0.989 17 residues pruned to eliminate duplicates Z: 8 8.141 1.953 0.408 0.529 1.000 0.429 CB 1.088 Z: 9 3.547 1.486 0.676 0.353 0.750 0.250 N 0.787 Z: 7 9.882 1.805 0.772 0.737 0.833 0.667 N 1.223 7 residues pruned to eliminate duplicates Z: 7 4.034 1.754 0.735 0.204 0.667 0.667 CB 1.152 Using tripeptides from previous cycle as seeds Z: 7 3.564 1.927 0.159 0.314 0.667 0.333 CB 1.200 7 residues pruned to eliminate duplicates Z: 10 3.681 1.841 0.059 0.332 0.556 0.333 CB 1.362 10 residues pruned to eliminate duplicates Z: 9 7.079 1.872 0.239 0.425 0.875 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 9 4.636 1.813 0.069 0.573 0.750 0.750 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 4.744 1.784 0.677 0.302 0.800 0.400 CB 1.106 6 residues pruned to eliminate duplicates Z: 14 12.141 2.144 0.538 0.428 0.923 0.385 CB 1.191 17 residues pruned to eliminate duplicates Z: 6 3.832 1.461 0.359 0.437 1.000 0.200 CB 0.921 6 residues pruned to eliminate duplicates Z: 7 3.677 1.703 0.709 0.372 0.833 0.667 CB 0.710 7 residues pruned to eliminate duplicates Z: 7 4.520 1.712 0.556 0.273 0.833 0.500 CB 1.076 7 residues pruned to eliminate duplicates Z: 6 8.130 1.885 0.920 0.383 0.800 0.400 CB 1.421 9 residues pruned to eliminate duplicates Z: 6 4.600 1.700 -0.049 0.383 1.000 0.600 N 1.441 7 residues pruned to eliminate duplicates Z: 7 6.442 1.521 0.668 0.400 1.000 0.500 N 1.152 7 residues pruned to eliminate duplicates Z: 14 11.389 1.817 0.360 0.498 0.846 0.462 CB 1.514 14 residues pruned to eliminate duplicates Z: 7 5.196 1.423 1.032 0.443 0.833 0.667 CA 0.934 7 residues pruned to eliminate duplicates Z: 10 11.268 1.978 0.234 0.509 0.889 0.444 CB 1.715 10 residues pruned to eliminate duplicates Z: 7 4.308 1.503 0.769 0.338 0.833 0.500 CB 0.948 Z: 6 10.859 2.060 0.597 0.822 0.800 0.400 CB 1.395 6 residues pruned to eliminate duplicates Z: 8 7.408 1.661 0.666 0.680 0.857 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 9 10.451 1.952 0.381 0.713 1.000 0.750 CB 1.130 18 residues pruned to eliminate duplicates Z: 10 11.891 1.839 0.375 0.789 0.889 0.556 CB 1.369 10 residues pruned to eliminate duplicates Z: 11 12.704 1.770 0.485 0.793 0.900 0.500 CB 1.313 10 residues pruned to eliminate duplicates Z: 10 16.891 1.981 0.647 0.786 1.000 0.556 CB 1.342 11 residues pruned to eliminate duplicates Z: 11 11.088 1.846 0.542 0.747 0.800 0.600 CB 1.235 11 residues pruned to eliminate duplicates Z: 7 6.100 1.789 -0.008 0.511 0.833 0.500 CB 1.665 7 residues pruned to eliminate duplicates Z: 6 3.809 1.457 0.535 0.440 1.000 0.800 CB 0.811 6 residues pruned to eliminate duplicates Z: 7 5.920 1.748 0.027 0.405 1.000 0.333 CB 1.488 7 residues pruned to eliminate duplicates Z: 6 3.761 1.740 -0.058 0.348 0.800 0.400 N 1.511 5 residues pruned to eliminate duplicates Z: 7 5.482 2.051 -0.178 0.586 1.000 0.667 CA 1.223 6 residues pruned to eliminate duplicates Z: 6 12.959 1.863 0.596 0.844 1.000 0.800 CB 1.450 6 residues pruned to eliminate duplicates Z: 13 5.005 1.747 0.294 0.438 0.833 0.250 CB 0.818 11 residues pruned to eliminate duplicates Z: 9 9.777 1.699 0.292 0.751 1.000 0.750 C 1.259 11 residues pruned to eliminate duplicates Z: 12 14.398 1.884 0.413 0.885 1.000 0.818 N 1.178 11 residues pruned to eliminate duplicates Z: 10 13.497 1.961 0.259 0.865 1.000 0.889 CB 1.336 10 residues pruned to eliminate duplicates Z: 15 13.173 1.875 0.268 0.693 0.929 0.643 CB 1.337 15 residues pruned to eliminate duplicates Z: 16 21.408 1.867 0.562 0.824 1.000 0.867 CB 1.432 16 residues pruned to eliminate duplicates Z: 18 18.905 1.934 0.556 0.833 0.824 0.765 CB 1.389 18 residues pruned to eliminate duplicates Z: 17 18.208 1.922 0.559 0.760 0.938 0.375 CB 1.287 17 residues pruned to eliminate duplicates Z: 18 24.427 1.985 0.709 0.839 0.941 0.882 N 1.386 18 residues pruned to eliminate duplicates Z: 16 18.977 1.960 0.725 0.704 0.867 0.667 CB 1.389 16 residues pruned to eliminate duplicates Z: 17 18.478 1.902 0.575 0.700 0.875 0.562 CB 1.469 17 residues pruned to eliminate duplicates Z: 16 14.558 1.904 0.729 0.703 0.733 0.333 CB 1.295 16 residues pruned to eliminate duplicates Z: 18 20.114 1.938 0.732 0.799 0.882 0.588 CB 1.268 18 residues pruned to eliminate duplicates Z: 15 8.836 1.775 0.043 0.423 1.000 0.286 O 1.382 10 residues pruned to eliminate duplicates Z: 7 4.938 1.900 -0.047 0.492 0.833 0.167 CB 1.347 7 residues pruned to eliminate duplicates Z: 16 7.419 1.733 0.124 0.361 0.800 0.200 O 1.428 16 residues pruned to eliminate duplicates Z: 12 6.373 1.821 0.051 0.482 0.727 0.091 CB 1.406 12 residues pruned to eliminate duplicates Z: 14 7.184 1.782 0.098 0.365 0.769 0.154 CB 1.530 14 residues pruned to eliminate duplicates Z: 18 15.106 1.862 0.301 0.698 0.941 0.471 N 1.341 23 residues pruned to eliminate duplicates Z: 18 14.136 1.890 0.001 0.732 0.941 0.588 CB 1.563 18 residues pruned to eliminate duplicates Z: 10 15.557 2.059 0.285 0.828 1.000 0.667 N 1.476 10 residues pruned to eliminate duplicates Z: 16 9.527 1.940 0.172 0.449 0.800 0.133 CB 1.425 16 residues pruned to eliminate duplicates Z: 15 11.163 1.836 0.403 0.595 0.857 0.786 N 1.235 15 residues pruned to eliminate duplicates Z: 20 11.971 1.929 0.343 0.441 0.737 0.368 N 1.528 20 residues pruned to eliminate duplicates Z: 17 5.787 1.771 0.169 0.300 0.812 0.438 CB 1.076 17 residues pruned to eliminate duplicates Z: 11 5.877 1.807 0.359 0.474 0.800 0.800 N 0.971 11 residues pruned to eliminate duplicates Z: 23 12.605 1.842 0.210 0.587 0.818 0.455 CB 1.356 23 residues pruned to eliminate duplicates Z: 15 10.936 1.979 0.212 0.575 0.929 0.643 CB 1.221 19 residues pruned to eliminate duplicates Z: 12 10.267 1.817 0.170 0.783 0.909 0.636 CB 1.249 12 residues pruned to eliminate duplicates Z: 22 10.523 1.973 0.053 0.509 0.762 0.571 CB 1.437 22 residues pruned to eliminate duplicates Z: 24 16.357 1.899 0.360 0.590 0.870 0.522 N 1.394 24 residues pruned to eliminate duplicates Z: 17 9.926 1.719 0.790 0.484 0.688 0.375 CB 1.192 17 residues pruned to eliminate duplicates Z: 9 5.483 1.775 0.234 0.459 0.750 0.375 CB 1.231 9 residues pruned to eliminate duplicates Z: 10 6.979 1.656 0.322 0.452 0.889 0.333 CB 1.256 10 residues pruned to eliminate duplicates Z: 9 6.354 1.832 0.273 0.444 0.750 0.375 CB 1.361 9 residues pruned to eliminate duplicates Z: 22 13.305 1.803 0.519 0.482 0.857 0.286 CB 1.259 22 residues pruned to eliminate duplicates Z: 10 11.777 1.803 0.616 0.663 0.889 0.444 CB 1.304 9 residues pruned to eliminate duplicates Z: 9 15.264 2.050 0.613 0.696 1.000 0.500 CB 1.365 10 residues pruned to eliminate duplicates Z: 8 14.329 1.890 0.700 0.867 1.000 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 9 10.811 1.903 0.584 0.777 1.000 0.750 CB 0.994 9 residues pruned to eliminate duplicates Z: 10 8.270 1.719 0.451 0.810 0.889 0.889 CB 0.949 10 residues pruned to eliminate duplicates Z: 9 10.769 2.099 0.495 0.584 0.875 0.500 CB 1.279 9 residues pruned to eliminate duplicates Z: 10 7.021 1.727 0.530 0.555 0.889 0.222 CB 0.944 10 residues pruned to eliminate duplicates Z: 11 14.312 2.081 0.358 0.640 0.900 0.500 CB 1.560 11 residues pruned to eliminate duplicates Z: 11 16.250 2.128 0.520 0.672 0.900 0.500 CB 1.506 11 residues pruned to eliminate duplicates Z: 10 12.153 2.207 0.529 0.385 1.000 0.444 CB 1.356 9 residues pruned to eliminate duplicates Z: 12 21.081 2.116 0.758 0.830 1.000 0.636 CB 1.284 13 residues pruned to eliminate duplicates Z: 12 22.528 2.126 0.744 0.844 1.000 0.909 CB 1.363 12 residues pruned to eliminate duplicates Z: 12 21.260 2.091 0.660 0.820 1.000 0.636 CB 1.399 12 residues pruned to eliminate duplicates Z: 11 9.191 1.840 0.686 0.504 0.800 0.400 CB 1.166 11 residues pruned to eliminate duplicates Z: 11 9.893 1.874 0.974 0.390 0.700 0.500 N 1.357 11 residues pruned to eliminate duplicates Z: 7 4.377 1.540 0.640 0.462 0.667 0.333 O 1.103 6 residues pruned to eliminate duplicates Z: 8 9.969 1.673 0.772 0.686 0.857 0.571 CA 1.250 Z: 8 8.303 1.725 0.506 0.743 1.000 0.714 CB 0.972 8 residues pruned to eliminate duplicates Z: 7 8.449 1.869 0.306 0.703 1.000 0.500 CB 1.174 8 residues pruned to eliminate duplicates Z: 8 9.341 1.649 0.523 0.749 1.000 0.571 CB 1.126 7 residues pruned to eliminate duplicates Z: 7 6.736 1.845 0.759 0.588 0.667 0.500 CB 1.167 6 residues pruned to eliminate duplicates Z: 9 8.211 1.659 0.883 0.628 0.875 0.500 CB 0.942 9 residues pruned to eliminate duplicates Z: 6 12.960 2.063 0.493 0.537 1.000 0.600 CA 1.815 6 residues pruned to eliminate duplicates Z: 6 12.104 1.907 0.350 0.784 1.000 1.000 CB 1.637 6 residues pruned to eliminate duplicates Z: 11 9.794 1.710 0.471 0.489 1.000 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 13 12.937 1.959 0.480 0.545 0.833 0.583 CB 1.479 12 residues pruned to eliminate duplicates Z: 6 5.527 1.939 -0.032 0.589 1.000 0.400 CB 1.210 6 residues pruned to eliminate duplicates Z: 13 12.897 1.987 0.464 0.537 0.833 0.583 N 1.481 13 residues pruned to eliminate duplicates Z: 12 10.427 1.916 0.514 0.541 0.727 0.364 N 1.431 12 residues pruned to eliminate duplicates Z: 13 14.985 1.861 0.621 0.627 0.917 0.500 CB 1.388 14 residues pruned to eliminate duplicates Z: 7 6.450 1.809 0.325 0.585 0.833 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 9 9.620 2.237 0.355 0.328 0.875 0.500 CB 1.549 9 residues pruned to eliminate duplicates Z: 9 5.548 1.913 0.419 0.286 0.625 0.375 N 1.471 9 residues pruned to eliminate duplicates Z: 10 11.798 2.304 0.491 0.412 0.778 0.556 CB 1.613 10 residues pruned to eliminate duplicates Z: 9 3.509 2.143 0.135 0.173 0.750 0.500 CB 1.011 9 residues pruned to eliminate duplicates Z: 10 5.649 2.148 0.406 0.150 0.778 0.222 CB 1.233 10 residues pruned to eliminate duplicates Z: 8 7.088 2.296 0.320 0.309 0.857 0.714 CB 1.274 8 residues pruned to eliminate duplicates Z: 15 14.112 2.262 0.362 0.390 0.786 0.500 CB 1.751 15 residues pruned to eliminate duplicates Z: 6 3.924 2.065 -0.231 0.377 0.800 0.600 CB 1.575 6 residues pruned to eliminate duplicates Z: 18 10.253 2.050 0.421 0.337 0.706 0.412 CB 1.445 15 residues pruned to eliminate duplicates Z: 7 3.334 1.593 0.540 0.315 0.667 0.333 CB 1.021 7 residues pruned to eliminate duplicates Z: 14 11.427 2.315 0.243 0.427 0.769 0.615 CB 1.546 14 residues pruned to eliminate duplicates Z: 12 14.386 2.096 0.339 0.463 1.000 0.636 CB 1.606 14 residues pruned to eliminate duplicates Z: 11 10.045 1.789 0.125 0.847 1.000 1.000 CB 1.171 11 residues pruned to eliminate duplicates Z: 7 14.494 2.111 0.330 0.891 1.000 0.833 O 1.516 7 residues pruned to eliminate duplicates Z: 13 12.696 2.017 0.214 0.513 1.000 0.500 CB 1.478 13 residues pruned to eliminate duplicates Z: 13 13.684 1.990 0.251 0.463 1.000 0.417 CB 1.647 12 residues pruned to eliminate duplicates Z: 14 10.002 1.880 0.281 0.434 0.846 0.615 N 1.458 14 residues pruned to eliminate duplicates Z: 9 10.648 2.062 0.182 0.405 1.000 0.500 CB 1.707 9 residues pruned to eliminate duplicates Z: 13 8.293 1.908 0.113 0.410 0.833 0.500 CB 1.486 13 residues pruned to eliminate duplicates Z: 13 11.348 1.982 0.356 0.464 0.833 0.500 CB 1.516 12 residues pruned to eliminate duplicates Z: 13 13.801 2.009 0.425 0.458 0.917 0.667 N 1.584 13 residues pruned to eliminate duplicates Z: 15 14.213 1.972 0.574 0.579 0.786 0.571 CB 1.444 15 residues pruned to eliminate duplicates Z: 12 16.636 2.086 0.502 0.681 0.818 0.636 CB 1.657 12 residues pruned to eliminate duplicates Z: 13 15.646 2.131 0.462 0.678 0.833 0.667 CB 1.477 13 residues pruned to eliminate duplicates Z: 11 23.025 2.026 0.895 0.776 1.000 0.600 CB 1.486 11 residues pruned to eliminate duplicates Z: 9 23.447 2.363 0.617 0.880 1.000 0.875 CB 1.572 9 residues pruned to eliminate duplicates Z: 13 13.593 2.026 0.590 0.613 0.917 0.750 CB 1.194 13 residues pruned to eliminate duplicates Z: 8 16.541 2.161 0.968 0.645 0.857 0.714 CB 1.498 8 residues pruned to eliminate duplicates Z: 17 14.203 1.960 0.527 0.612 1.000 0.625 CB 1.067 17 residues pruned to eliminate duplicates Z: 13 14.544 2.055 0.605 0.651 0.917 0.667 CB 1.207 13 residues pruned to eliminate duplicates Z: 14 12.197 2.184 0.535 0.454 0.769 0.385 CB 1.374 13 residues pruned to eliminate duplicates Z: 12 17.281 2.064 0.591 0.690 0.909 0.636 CB 1.467 12 residues pruned to eliminate duplicates Z: 21 24.343 2.161 0.676 0.580 0.950 0.400 CB 1.465 21 residues pruned to eliminate duplicates Z: 12 18.508 2.222 0.450 0.836 0.909 0.727 CB 1.426 12 residues pruned to eliminate duplicates Z: 13 12.133 2.218 0.293 0.574 0.833 0.500 CB 1.364 13 residues pruned to eliminate duplicates Z: 18 14.260 2.130 0.523 0.611 0.765 0.412 CB 1.255 18 residues pruned to eliminate duplicates Z: 16 16.527 2.191 0.808 0.607 0.733 0.400 CB 1.328 16 residues pruned to eliminate duplicates Z: 17 18.497 2.222 0.716 0.680 0.875 0.625 CB 1.175 17 residues pruned to eliminate duplicates Z: 20 16.033 2.126 0.696 0.575 0.737 0.421 CB 1.289 20 residues pruned to eliminate duplicates Z: 15 16.415 2.253 0.548 0.632 0.857 0.429 CB 1.297 15 residues pruned to eliminate duplicates Z: 17 16.513 2.084 0.558 0.691 0.812 0.438 CB 1.314 17 residues pruned to eliminate duplicates Z: 19 18.839 2.148 0.578 0.631 0.889 0.667 CB 1.303 19 residues pruned to eliminate duplicates Z: 20 23.061 2.252 0.820 0.680 0.789 0.579 CB 1.386 19 residues pruned to eliminate duplicates Z: 20 23.964 2.058 0.674 0.892 1.000 0.789 CB 1.146 20 residues pruned to eliminate duplicates Z: 30 19.009 2.006 0.506 0.589 0.897 0.517 CB 1.196 30 residues pruned to eliminate duplicates Z: 31 19.295 2.030 0.523 0.657 0.900 0.533 CB 1.094 20 residues pruned to eliminate duplicates Z: 18 22.631 2.135 0.807 0.812 0.882 0.647 CB 1.228 18 residues pruned to eliminate duplicates Z: 8 6.627 1.868 0.156 0.658 0.857 0.429 CB 1.168 8 residues pruned to eliminate duplicates Z: 31 11.767 1.866 0.435 0.436 0.767 0.233 CB 1.118 31 residues pruned to eliminate duplicates Z: 21 20.454 2.038 0.571 0.803 0.900 0.700 CB 1.218 21 residues pruned to eliminate duplicates Z: 9 5.138 1.990 0.063 0.305 1.000 0.250 CB 1.067 9 residues pruned to eliminate duplicates Z: 7 5.377 1.970 0.124 0.420 1.000 0.167 CB 1.077 7 residues pruned to eliminate duplicates Z: 14 4.470 1.779 0.234 0.233 0.769 0.385 CB 1.002 10 residues pruned to eliminate duplicates Z: 9 6.421 1.961 0.442 0.418 0.875 0.375 CB 1.000 9 residues pruned to eliminate duplicates Z: 9 2.564 1.580 0.378 0.241 0.750 0.500 N 0.749 9 residues pruned to eliminate duplicates Z: 10 8.367 1.729 0.415 0.454 0.889 0.556 N 1.345 8 residues pruned to eliminate duplicates Z: 6 4.271 1.482 0.372 0.209 1.000 0.400 N 1.325 6 residues pruned to eliminate duplicates Z: 9 6.298 1.760 0.348 0.415 0.875 0.500 N 1.172 9 residues pruned to eliminate duplicates Z: 13 5.231 1.573 0.250 0.443 0.833 0.500 N 0.977 13 residues pruned to eliminate duplicates Z: 17 9.925 1.664 0.553 0.445 0.875 0.438 CB 1.162 22 residues pruned to eliminate duplicates 306 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 11 D: 9 E: 7 F: 6 G: 8 H: 6 I: 7 J: 9 K: 9 L: 7 M: 10 N: 7 O: 19 P: 26 Q: 9 R: 12 S: 8 T: 12 U: 20 V: 14 W: 11 X: 37 Y: 26 CC for partial structure against native data = 15.96 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.574, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.658, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.698, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.693, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.687, Connect. = 0.754 for dens.mod. cycle 6 = 0.300, Contrast = 0.683, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.679, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3418 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 641 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 14.848 1.906 0.630 0.773 0.750 0.583 N 1.445 B: 13 12.257 1.928 0.532 0.806 0.917 0.750 CB 1.001 C: 8 18.208 2.235 0.471 0.860 1.000 0.857 CB 1.538 D: 8 9.637 1.738 0.397 0.568 1.000 0.714 CB 1.405 E: 12 13.102 1.911 0.615 0.630 0.818 0.636 CB 1.384 9 residues pruned to eliminate duplicates F: 8 6.796 1.788 0.678 0.795 0.714 0.286 CB 0.925 G: 12 21.732 2.304 0.468 0.876 1.000 0.909 CB 1.407 H: 12 3.855 2.112 0.260 0.260 0.909 0.545 CB 0.632 I: 9 7.335 1.885 0.499 0.408 0.875 0.375 CB 1.155 9 residues pruned to eliminate duplicates J: 6 5.752 2.057 -0.148 0.632 0.800 0.800 CB 1.621 K: 7 3.388 1.798 0.224 0.376 0.667 0.333 CB 1.076 L: 8 6.545 1.704 0.159 0.575 0.857 0.571 N 1.359 M: 6 4.773 1.650 0.489 0.559 0.800 0.600 CB 1.025 N: 10 7.103 1.788 0.257 0.405 0.889 0.222 CB 1.310 7 residues pruned to eliminate duplicates O: 12 18.921 1.959 0.644 0.810 1.000 0.727 CB 1.352 P: 7 4.381 1.671 0.335 0.388 0.833 0.833 CB 1.083 Q: 6 6.594 1.672 0.182 0.804 1.000 0.800 CB 1.145 R: 9 9.810 2.181 0.419 0.313 0.750 0.250 CB 1.837 S: 15 8.327 1.958 0.690 0.369 0.857 0.357 CB 0.903 T: 7 5.606 1.673 0.532 0.411 0.833 0.500 CA 1.176 U: 12 6.735 1.684 0.244 0.827 0.909 0.636 N 0.803 V: 10 6.957 1.685 0.522 0.424 0.778 0.556 CB 1.258 W: 15 14.890 1.936 0.514 0.769 0.857 0.714 N 1.248 12 residues pruned to eliminate duplicates X: 7 4.385 1.632 0.264 0.249 0.833 0.500 CB 1.390 Y: 6 8.197 1.838 0.713 0.627 0.800 0.800 CB 1.291 Z: 9 8.555 1.791 0.306 0.637 0.875 0.625 O 1.300 6 residues pruned to eliminate duplicates Z: 10 11.045 1.912 0.330 0.836 0.889 0.889 CB 1.219 10 residues pruned to eliminate duplicates Z: 17 13.689 2.129 0.412 0.452 0.875 0.625 CB 1.366 15 residues pruned to eliminate duplicates Z: 6 8.812 2.024 0.191 0.505 1.000 0.600 C 1.626 Z: 9 3.921 1.597 0.222 0.851 0.750 0.375 CB 0.701 Z: 9 15.871 2.149 0.268 0.841 0.875 0.750 CB 1.754 16 residues pruned to eliminate duplicates Z: 14 16.493 2.014 0.678 0.768 0.923 0.923 CB 1.156 13 residues pruned to eliminate duplicates Z: 7 6.504 1.825 0.080 0.624 0.833 0.667 CB 1.439 Z: 7 10.070 2.066 0.148 0.705 0.833 0.667 CA 1.726 Z: 9 4.904 1.999 0.483 0.775 0.875 0.750 CB 0.525 Z: 9 4.294 1.407 0.355 0.762 1.000 0.750 CB 0.631 Z: 9 13.404 2.021 0.446 0.879 0.875 0.625 CB 1.343 9 residues pruned to eliminate duplicates Z: 6 6.183 1.706 0.058 0.615 1.000 0.600 O 1.374 Z: 9 18.551 2.230 0.439 0.888 1.000 1.000 CB 1.473 9 residues pruned to eliminate duplicates Z: 9 3.846 1.852 -0.012 0.229 0.875 0.375 N 1.164 Z: 11 10.961 1.878 0.270 0.536 0.900 0.400 CB 1.558 Z: 7 5.913 1.711 0.304 0.803 0.667 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 9.335 2.065 0.437 0.759 0.833 0.500 CB 1.224 Z: 9 6.997 1.670 0.546 0.537 0.875 0.625 CB 1.056 Z: 7 10.112 2.018 0.268 0.820 1.000 0.667 CB 1.222 7 residues pruned to eliminate duplicates Z: 9 4.346 1.923 0.035 0.296 0.750 0.625 CB 1.293 10 residues pruned to eliminate duplicates Z: 7 4.371 1.681 0.387 0.454 0.833 0.667 CB 0.963 Z: 6 4.935 1.615 0.366 0.625 1.000 0.800 CB 0.889 Z: 8 3.336 1.623 0.036 0.374 0.714 0.571 O 1.201 Z: 10 7.542 1.756 0.506 0.585 0.889 0.333 CB 0.985 11 residues pruned to eliminate duplicates Z: 9 17.466 2.077 0.508 0.790 1.000 0.625 CB 1.527 9 residues pruned to eliminate duplicates Z: 17 5.262 1.590 0.425 0.299 0.750 0.375 CB 0.969 Z: 7 5.282 1.740 0.341 0.428 0.667 0.667 O 1.493 6 residues pruned to eliminate duplicates Z: 7 4.975 2.058 0.574 0.834 0.833 0.500 CB 0.564 7 residues pruned to eliminate duplicates Z: 7 4.680 1.580 0.026 0.569 1.000 0.667 N 1.103 Z: 17 17.616 1.937 0.612 0.745 0.812 0.688 CB 1.395 16 residues pruned to eliminate duplicates Z: 8 9.120 2.009 0.595 0.854 0.857 0.857 CB 0.927 8 residues pruned to eliminate duplicates Z: 9 5.006 1.806 0.272 0.453 0.625 0.500 CB 1.293 Z: 9 11.179 1.717 0.418 0.760 1.000 0.375 N 1.289 9 residues pruned to eliminate duplicates Z: 9 7.171 1.554 0.907 0.721 0.750 0.500 CB 0.934 Z: 8 2.226 1.355 0.639 0.247 0.571 0.429 N 0.887 Z: 6 2.254 1.882 0.178 0.428 0.800 0.400 CB 0.612 Z: 15 13.739 2.052 0.705 0.375 0.786 0.286 CB 1.527 8 residues pruned to eliminate duplicates Z: 8 12.732 1.794 0.834 0.805 1.000 0.714 CB 1.121 Z: 7 3.656 1.657 -0.055 0.572 0.833 0.500 N 1.066 Z: 8 10.564 1.784 0.334 0.819 1.000 0.714 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 8.079 1.957 0.467 0.843 1.000 1.000 CB 0.855 7 residues pruned to eliminate duplicates Z: 7 5.850 1.869 0.008 0.577 0.833 0.667 O 1.412 7 residues pruned to eliminate duplicates Z: 7 8.389 1.589 0.389 0.751 1.000 0.667 O 1.240 Z: 6 8.189 1.637 0.899 0.791 1.000 1.000 CB 0.913 6 1.810 1.363 0.652 0.100 0.800 0.400 CB 0.749 ? Z: 9 5.427 1.664 0.508 0.294 0.750 0.375 CB 1.285 10 residues pruned to eliminate duplicates Z: 9 6.492 1.699 0.456 0.454 0.750 0.375 N 1.298 6 residues pruned to eliminate duplicates Z: 8 8.619 1.737 0.678 0.399 0.857 0.286 CB 1.451 Z: 8 7.052 1.837 0.167 0.671 0.714 0.571 CB 1.487 9 residues pruned to eliminate duplicates Z: 8 6.145 1.650 0.292 0.794 0.857 0.571 CB 0.982 Z: 7 3.531 1.637 0.253 0.808 0.833 0.833 CB 0.645 Z: 15 9.263 1.677 0.158 0.599 0.929 0.571 N 1.249 12 residues pruned to eliminate duplicates Z: 6 3.047 1.360 0.463 0.465 0.600 0.600 CB 1.184 Z: 6 6.690 1.665 0.547 0.534 1.000 0.600 N 1.122 6 residues pruned to eliminate duplicates 6 1.082 1.614 0.144 0.407 0.800 0.400 CB 0.361 ? Z: 9 4.800 1.739 -0.015 0.508 1.000 0.750 CB 0.982 7 residues pruned to eliminate duplicates Z: 11 6.775 1.613 0.354 0.598 0.900 0.600 CB 0.993 7 residues pruned to eliminate duplicates Z: 26 9.411 1.761 0.564 0.282 0.760 0.240 CB 1.150 26 residues pruned to eliminate duplicates Z: 6 3.497 1.585 0.037 0.469 0.800 0.600 CB 1.227 Z: 9 5.119 1.664 0.048 0.447 1.000 0.750 CB 1.096 9 residues pruned to eliminate duplicates Z: 8 7.449 1.747 0.375 0.680 1.000 0.714 CB 0.993 8 residues pruned to eliminate duplicates Z: 9 3.331 1.557 0.461 0.389 0.500 0.250 O 1.165 Z: 7 5.739 1.619 0.660 0.470 0.833 0.333 N 1.079 Z: 8 4.285 1.547 0.737 0.286 0.714 0.286 N 1.073 Z: 7 6.365 1.725 0.448 0.360 0.833 0.333 CB 1.452 Z: 7 3.210 1.871 0.609 0.230 0.667 0.500 CB 0.895 Z: 12 7.628 1.575 0.324 0.469 0.909 0.636 CB 1.253 Z: 12 4.283 1.803 0.129 0.276 0.727 0.455 CB 1.124 11 residues pruned to eliminate duplicates Z: 6 4.042 1.912 0.012 0.362 0.800 0.400 N 1.354 Z: 8 11.401 1.792 0.700 0.709 1.000 0.571 N 1.170 Z: 9 3.793 1.947 0.267 0.385 0.500 0.375 CB 1.229 9 residues pruned to eliminate duplicates Z: 10 6.573 2.007 0.402 0.508 0.778 0.778 CB 0.994 8 0.777 1.877 -0.017 0.859 0.857 0.714 CB 0.137 ? Z: 6 7.867 1.917 0.669 0.805 0.800 0.800 CB 1.053 6 residues pruned to eliminate duplicates Z: 6 4.608 1.526 0.478 0.397 0.800 0.800 CB 1.273 Z: 6 3.878 1.912 0.278 0.398 0.600 0.400 CB 1.317 6 residues pruned to eliminate duplicates Z: 8 5.685 1.682 0.432 0.455 0.714 0.429 N 1.307 7 residues pruned to eliminate duplicates Z: 10 8.657 1.948 0.620 0.332 1.000 0.444 N 1.099 10 residues pruned to eliminate duplicates Z: 6 2.241 1.580 0.548 0.130 0.600 0.400 N 1.084 Z: 8 6.140 1.549 0.159 0.422 1.000 0.714 CB 1.402 Z: 10 6.004 1.936 0.230 0.381 0.778 0.333 CB 1.227 4 residues pruned to eliminate duplicates Z: 7 6.148 1.754 0.331 0.507 0.833 0.833 CB 1.280 Z: 6 7.088 1.667 0.510 0.478 1.000 0.600 CB 1.287 Z: 10 5.268 1.662 0.414 0.398 0.778 0.444 CB 1.070 10 residues pruned to eliminate duplicates Z: 8 3.076 1.774 -0.087 0.251 0.714 0.429 CB 1.337 8 residues pruned to eliminate duplicates Z: 7 3.403 1.423 0.816 0.205 1.000 0.500 CB 0.762 Z: 11 16.946 1.980 0.678 0.841 1.000 0.700 CB 1.203 Z: 7 3.829 1.762 0.503 0.834 0.667 0.500 N 0.663 7 residues pruned to eliminate duplicates Z: 10 12.856 2.113 0.236 0.768 0.889 0.778 CB 1.456 10 residues pruned to eliminate duplicates Z: 6 4.446 1.438 0.675 0.527 0.800 0.600 O 1.005 Z: 6 2.477 1.574 0.087 0.517 0.800 0.600 CB 0.795 Z: 10 5.638 1.815 0.403 0.382 0.778 0.667 N 1.076 Z: 10 3.552 1.436 0.396 0.350 0.778 0.556 O 0.892 10 residues pruned to eliminate duplicates Z: 9 7.248 1.573 0.353 0.449 1.000 0.750 CA 1.269 Z: 7 4.086 1.437 1.069 0.300 0.833 0.500 CB 0.841 Z: 6 2.907 1.544 0.396 0.294 0.800 0.600 CB 0.950 6 1.322 1.234 0.189 0.372 0.800 0.400 C 0.577 ? Z: 6 5.706 1.646 0.379 0.518 1.000 0.400 N 1.104 6 residues pruned to eliminate duplicates Z: 9 3.293 1.556 0.234 0.313 0.875 0.625 CB 0.853 15 residues pruned to eliminate duplicates Z: 6 2.307 1.371 0.282 0.288 0.800 0.200 CB 0.930 Z: 6 4.577 1.781 -0.110 0.611 0.800 0.600 N 1.453 6 residues pruned to eliminate duplicates Z: 9 6.495 1.894 0.997 0.394 0.625 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 7 9.397 1.487 0.793 0.871 0.833 0.667 N 1.260 Z: 9 3.365 1.680 0.540 0.236 0.500 0.250 O 1.249 Z: 13 5.732 1.911 0.520 0.385 0.667 0.583 CB 0.966 18 residues pruned to eliminate duplicates Z: 6 4.474 1.353 0.448 0.493 1.000 0.800 N 1.028 Z: 7 3.587 1.751 0.473 0.284 0.667 0.667 CB 1.087 Z: 11 4.271 1.560 0.500 0.260 0.700 0.200 CB 1.084 Z: 7 4.816 1.595 0.993 0.463 0.667 0.500 CB 0.963 6 1.842 1.176 0.495 0.271 0.800 0.600 CB 0.759 ? Z: 9 4.217 1.631 0.510 0.265 0.750 0.625 CB 1.055 Z: 15 6.645 2.008 0.533 0.373 0.500 0.286 CB 1.321 15 residues pruned to eliminate duplicates Z: 8 4.625 1.655 1.269 0.243 0.571 0.571 CB 1.098 Z: 7 4.140 1.468 -0.071 0.591 1.000 0.667 N 1.136 7 residues pruned to eliminate duplicates Z: 8 9.698 1.688 0.668 0.667 0.857 0.714 N 1.302 7 residues pruned to eliminate duplicates Z: 6 4.873 1.529 0.704 0.300 0.800 0.600 CB 1.308 Z: 10 2.285 1.260 0.638 0.290 0.556 0.222 CB 0.841 Z: 11 14.407 2.149 0.780 0.697 0.900 0.600 CB 1.106 11 residues pruned to eliminate duplicates Z: 13 2.548 1.516 0.069 0.180 0.583 0.333 N 1.144 Z: 13 5.642 1.883 0.434 0.344 0.833 0.500 CB 0.858 13 residues pruned to eliminate duplicates Z: 7 5.289 1.473 0.704 0.365 0.833 0.500 C 1.193 Z: 14 4.013 1.480 0.318 0.269 0.692 0.231 CB 1.072 10 residues pruned to eliminate duplicates 7 1.308 1.562 0.322 0.083 0.500 0.333 CB 0.887 ? 6 0.240 1.356 -0.009 0.713 0.800 0.600 O 0.082 ? Z: 16 7.972 1.839 0.668 0.366 0.733 0.467 CB 1.057 15 residues pruned to eliminate duplicates Z: 7 3.686 1.560 0.368 0.403 0.833 0.667 CB 0.938 6 1.995 1.352 0.337 0.295 1.000 0.800 CB 0.621 ? 6 0.870 1.345 0.103 0.142 0.400 0.200 O 1.020 ? Z: 8 7.296 1.603 0.165 0.754 1.000 0.714 CB 1.177 Z: 6 2.761 1.809 0.540 0.325 0.600 0.600 CB 0.896 Using tripeptides from previous cycle as seeds Z: 6 2.941 1.467 0.754 0.396 0.800 0.000 CA 0.712 Z: 6 2.053 1.489 0.568 0.138 0.600 0.200 O 1.027 15 residues pruned to eliminate duplicates Z: 6 2.355 1.484 0.613 0.332 0.600 0.200 N 0.882 6 residues pruned to eliminate duplicates Z: 8 6.701 1.753 0.268 0.511 0.857 0.429 CB 1.315 8 residues pruned to eliminate duplicates Z: 9 5.995 1.675 0.375 0.581 0.875 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 10 7.474 1.621 0.430 0.566 0.889 0.444 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 6.283 1.603 0.702 0.298 1.000 0.400 CA 1.290 6 residues pruned to eliminate duplicates Z: 6 3.555 1.377 0.590 0.401 1.000 1.000 CA 0.806 6 residues pruned to eliminate duplicates Z: 9 4.769 1.549 0.292 0.346 0.875 0.500 N 1.137 9 residues pruned to eliminate duplicates Z: 7 5.206 1.492 0.469 0.503 0.833 0.667 N 1.160 Z: 7 6.351 1.646 0.305 0.765 1.000 0.833 CB 0.955 7 residues pruned to eliminate duplicates Z: 7 7.244 1.675 0.282 0.815 1.000 0.833 CB 1.047 7 residues pruned to eliminate duplicates Z: 7 3.940 1.886 0.165 0.400 0.667 0.333 CB 1.219 7 residues pruned to eliminate duplicates Z: 7 6.678 1.748 0.462 0.478 0.833 0.667 N 1.309 9 residues pruned to eliminate duplicates Z: 7 6.295 1.652 0.559 0.432 0.833 0.833 O 1.285 5 residues pruned to eliminate duplicates Z: 7 6.027 1.592 0.531 0.361 0.833 0.333 CA 1.407 6 residues pruned to eliminate duplicates Z: 10 13.475 1.909 0.453 0.766 1.000 0.556 CB 1.279 8 residues pruned to eliminate duplicates Z: 10 10.546 1.877 0.655 0.626 0.778 0.667 CB 1.292 10 residues pruned to eliminate duplicates Z: 7 3.117 1.814 0.567 0.526 0.667 0.333 CB 0.655 7 residues pruned to eliminate duplicates Z: 8 6.638 1.711 0.454 0.653 0.857 0.286 CB 1.021 8 residues pruned to eliminate duplicates Z: 12 6.005 1.665 0.268 0.381 0.818 0.182 CB 1.190 12 residues pruned to eliminate duplicates Z: 10 7.637 1.765 0.336 0.509 1.000 0.556 CB 1.070 10 residues pruned to eliminate duplicates Z: 9 5.701 1.828 0.206 0.482 0.625 0.500 CB 1.489 9 residues pruned to eliminate duplicates Z: 8 7.157 1.889 0.334 0.543 0.714 0.286 CB 1.441 Z: 6 3.439 1.704 0.404 0.360 0.800 0.600 CA 0.934 6 residues pruned to eliminate duplicates Z: 6 4.842 1.832 0.360 0.290 0.800 0.200 CB 1.375 6 residues pruned to eliminate duplicates Z: 9 4.704 1.829 -0.078 0.385 0.875 0.500 CB 1.273 20 residues pruned to eliminate duplicates Z: 9 7.636 1.816 0.176 0.476 0.875 0.500 CB 1.481 10 residues pruned to eliminate duplicates Z: 8 10.453 1.731 0.548 0.783 0.857 0.571 N 1.341 7 residues pruned to eliminate duplicates Z: 7 8.794 1.741 0.263 0.768 1.000 0.667 N 1.287 7 residues pruned to eliminate duplicates Z: 17 11.661 1.795 0.368 0.638 0.875 0.625 CB 1.192 18 residues pruned to eliminate duplicates Z: 7 10.446 1.974 0.290 0.635 1.000 0.667 CB 1.476 7 residues pruned to eliminate duplicates Z: 9 6.744 1.996 0.253 0.498 0.750 0.500 CB 1.274 9 residues pruned to eliminate duplicates Z: 10 10.346 1.652 0.526 0.633 0.889 0.444 CB 1.358 8 residues pruned to eliminate duplicates Z: 16 20.196 1.995 0.329 0.829 0.933 0.667 CB 1.587 17 residues pruned to eliminate duplicates Z: 14 15.999 1.874 0.618 0.757 0.846 0.692 N 1.376 14 residues pruned to eliminate duplicates Z: 17 16.707 1.925 0.641 0.659 0.812 0.562 CB 1.403 21 residues pruned to eliminate duplicates Z: 11 19.588 2.015 0.681 0.827 0.900 0.600 CB 1.530 11 residues pruned to eliminate duplicates Z: 12 17.177 1.892 0.515 0.807 1.000 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 16 16.243 1.815 0.643 0.656 0.933 0.600 N 1.304 16 residues pruned to eliminate duplicates Z: 17 23.902 1.942 0.712 0.810 1.000 0.812 N 1.372 17 residues pruned to eliminate duplicates Z: 16 20.714 1.970 0.629 0.862 0.867 0.867 N 1.412 16 residues pruned to eliminate duplicates Z: 14 14.668 1.902 0.725 0.652 0.923 0.692 N 1.166 14 residues pruned to eliminate duplicates Z: 11 17.928 2.006 0.532 0.844 0.900 0.700 N 1.526 11 residues pruned to eliminate duplicates 6 1.850 1.179 0.587 0.362 0.600 0.400 CB 0.856 ? Z: 10 9.442 1.790 0.275 0.538 0.889 0.333 CB 1.494 Z: 7 6.784 1.695 0.106 0.735 1.000 0.500 O 1.196 7 residues pruned to eliminate duplicates Z: 12 9.502 1.860 0.110 0.415 1.000 0.182 CB 1.517 13 residues pruned to eliminate duplicates Z: 15 8.924 1.740 0.268 0.636 0.714 0.286 CB 1.331 9 residues pruned to eliminate duplicates Z: 18 7.278 1.783 0.251 0.315 0.765 0.294 N 1.269 17 residues pruned to eliminate duplicates Z: 11 7.133 1.973 0.083 0.587 0.900 0.400 N 1.079 20 residues pruned to eliminate duplicates Z: 12 11.821 1.778 0.386 0.828 1.000 0.818 CB 1.088 29 residues pruned to eliminate duplicates Z: 6 8.573 2.082 0.331 0.782 0.800 0.600 CB 1.349 6 residues pruned to eliminate duplicates Z: 15 10.877 1.812 0.392 0.595 0.857 0.571 CB 1.228 15 residues pruned to eliminate duplicates Z: 12 10.092 1.985 0.456 0.605 0.818 0.545 N 1.165 12 residues pruned to eliminate duplicates Z: 13 6.985 1.908 0.375 0.491 0.750 0.417 N 1.034 13 residues pruned to eliminate duplicates Z: 17 10.232 1.774 0.271 0.525 0.875 0.625 N 1.265 17 residues pruned to eliminate duplicates Z: 7 3.228 1.628 0.399 0.365 0.500 0.500 CB 1.337 7 residues pruned to eliminate duplicates Z: 16 11.870 1.928 0.287 0.590 0.800 0.533 CB 1.416 16 residues pruned to eliminate duplicates Z: 10 3.173 1.772 -0.096 0.440 0.778 0.333 CB 0.903 7 residues pruned to eliminate duplicates Z: 10 5.607 1.648 0.189 0.557 0.778 0.556 CB 1.160 9 residues pruned to eliminate duplicates Z: 6 5.188 1.782 0.045 0.534 1.000 0.600 CB 1.205 6 residues pruned to eliminate duplicates Z: 10 6.076 1.455 0.349 0.529 0.889 0.444 CB 1.128 8 residues pruned to eliminate duplicates Z: 8 4.644 1.583 0.128 0.614 0.857 0.429 CB 1.029 8 residues pruned to eliminate duplicates Z: 7 2.813 1.539 0.135 0.657 0.833 0.500 CB 0.682 7 residues pruned to eliminate duplicates Z: 8 3.524 1.528 -0.077 0.520 1.000 0.286 CB 0.927 8 residues pruned to eliminate duplicates Z: 11 6.741 1.525 0.381 0.580 1.000 0.500 CB 0.937 10 residues pruned to eliminate duplicates Z: 9 7.520 1.825 0.557 0.554 0.750 0.625 CB 1.183 7 residues pruned to eliminate duplicates Z: 9 13.605 1.904 0.539 0.713 1.000 0.500 CB 1.354 9 residues pruned to eliminate duplicates Z: 7 16.500 2.059 0.815 0.896 1.000 0.500 CB 1.292 7 residues pruned to eliminate duplicates Z: 7 13.818 2.129 0.506 0.887 1.000 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 10 7.193 1.885 0.434 0.542 0.667 0.556 CB 1.277 10 residues pruned to eliminate duplicates Z: 9 8.374 1.838 0.427 0.654 0.875 0.375 CB 1.118 9 residues pruned to eliminate duplicates Z: 9 4.777 1.696 0.386 0.601 0.750 0.625 CB 0.870 9 residues pruned to eliminate duplicates Z: 9 14.672 2.128 0.524 0.543 1.000 0.625 CB 1.533 9 residues pruned to eliminate duplicates Z: 7 15.665 2.173 0.405 0.692 1.000 0.833 CB 1.757 7 residues pruned to eliminate duplicates Z: 20 16.122 2.087 0.791 0.564 0.789 0.474 CB 1.178 23 residues pruned to eliminate duplicates Z: 13 23.475 2.019 0.819 0.835 1.000 0.750 CB 1.382 Z: 13 27.435 2.020 0.979 0.862 1.000 0.750 CB 1.455 13 residues pruned to eliminate duplicates Z: 11 10.203 1.720 0.497 0.800 0.900 0.600 CB 1.071 11 residues pruned to eliminate duplicates Z: 11 8.912 1.887 0.985 0.404 0.700 0.400 CB 1.189 11 residues pruned to eliminate duplicates Z: 16 22.027 2.210 0.694 0.769 1.000 0.667 CB 1.197 17 residues pruned to eliminate duplicates Z: 8 12.266 1.940 0.697 0.851 1.000 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 10 5.637 1.500 0.575 0.465 0.889 0.556 CB 0.928 8 residues pruned to eliminate duplicates Z: 7 4.539 1.641 0.465 0.598 0.833 0.500 CB 0.842 9 residues pruned to eliminate duplicates Z: 7 6.587 1.658 0.568 0.650 0.833 0.667 CB 1.080 6 residues pruned to eliminate duplicates Z: 8 5.010 1.562 0.567 0.633 1.000 0.571 CB 0.682 8 residues pruned to eliminate duplicates Z: 7 5.446 1.569 0.316 0.633 0.833 0.667 N 1.141 7 residues pruned to eliminate duplicates Z: 14 8.885 1.758 0.491 0.416 0.846 0.231 CB 1.214 21 residues pruned to eliminate duplicates Z: 6 10.607 1.927 0.562 0.592 1.000 0.200 N 1.443 8 residues pruned to eliminate duplicates Z: 7 6.433 1.663 0.445 0.604 0.833 0.500 O 1.188 6 residues pruned to eliminate duplicates Z: 6 7.795 1.925 0.083 0.584 1.000 0.400 N 1.542 6 residues pruned to eliminate duplicates Z: 9 7.129 1.787 0.508 0.408 0.750 0.375 CB 1.373 9 residues pruned to eliminate duplicates Z: 9 4.816 1.792 0.140 0.425 0.750 0.625 N 1.202 9 residues pruned to eliminate duplicates Z: 6 4.223 1.886 0.438 0.336 0.600 0.000 N 1.388 Z: 16 13.801 2.166 0.430 0.299 0.800 0.533 CB 1.800 19 residues pruned to eliminate duplicates Z: 7 8.739 2.156 0.221 0.446 0.833 0.667 CA 1.718 7 residues pruned to eliminate duplicates Z: 12 10.029 2.053 0.564 0.286 0.727 0.364 CB 1.648 12 residues pruned to eliminate duplicates Z: 8 7.708 2.096 0.543 0.388 0.714 0.429 O 1.420 8 residues pruned to eliminate duplicates Z: 16 11.854 2.247 0.131 0.356 0.800 0.600 CB 1.760 16 residues pruned to eliminate duplicates Z: 16 14.778 2.317 0.397 0.357 0.800 0.533 CB 1.720 16 residues pruned to eliminate duplicates Z: 17 13.669 2.215 0.385 0.284 0.812 0.312 CB 1.749 17 residues pruned to eliminate duplicates Z: 6 2.235 1.797 0.279 0.410 0.600 0.200 CB 0.797 6 residues pruned to eliminate duplicates Z: 17 15.773 2.239 0.383 0.355 0.812 0.375 CB 1.832 18 residues pruned to eliminate duplicates Z: 6 3.031 1.682 0.769 0.305 0.800 0.400 CB 0.707 Z: 6 4.061 1.847 0.141 0.593 0.800 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 7 2.784 1.790 -0.215 0.377 0.667 0.000 CB 1.384 6 residues pruned to eliminate duplicates Z: 7 7.985 1.970 0.127 0.820 1.000 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 12 10.209 1.823 0.368 0.432 0.909 0.273 CB 1.455 12 residues pruned to eliminate duplicates Z: 7 15.887 2.084 0.591 0.819 1.000 1.000 CB 1.483 10 residues pruned to eliminate duplicates Z: 6 11.803 2.051 0.826 0.683 0.800 0.600 CB 1.489 6 residues pruned to eliminate duplicates Z: 10 12.619 1.840 0.791 0.548 0.778 0.444 CB 1.566 7 residues pruned to eliminate duplicates Z: 9 10.379 1.960 0.413 0.587 0.750 0.375 CB 1.625 9 residues pruned to eliminate duplicates Z: 11 10.878 1.837 0.418 0.411 0.900 0.300 CB 1.611 10 residues pruned to eliminate duplicates Z: 10 15.224 2.114 0.403 0.768 0.889 0.556 CB 1.518 10 residues pruned to eliminate duplicates Z: 10 23.163 2.233 0.618 0.819 1.000 0.889 CB 1.620 10 residues pruned to eliminate duplicates Z: 19 11.214 1.946 0.620 0.437 0.889 0.444 CB 1.007 19 residues pruned to eliminate duplicates Z: 21 11.703 1.884 0.442 0.465 0.950 0.300 CB 1.051 21 residues pruned to eliminate duplicates Z: 15 13.307 1.903 0.473 0.509 0.929 0.500 CB 1.353 15 residues pruned to eliminate duplicates Z: 16 10.484 1.906 0.598 0.500 0.800 0.400 CB 1.110 16 residues pruned to eliminate duplicates Z: 15 15.595 1.942 0.582 0.582 0.929 0.500 CB 1.351 15 residues pruned to eliminate duplicates Z: 13 17.657 2.013 0.569 0.677 1.000 0.417 CB 1.371 13 residues pruned to eliminate duplicates Z: 12 17.467 2.102 0.770 0.689 0.909 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 6 4.082 1.840 0.291 0.392 0.600 0.400 CB 1.437 7 residues pruned to eliminate duplicates Z: 6 4.750 1.908 0.368 0.373 0.600 0.600 CA 1.553 6 residues pruned to eliminate duplicates Z: 16 7.224 2.102 0.243 0.353 0.733 0.533 CB 1.140 16 residues pruned to eliminate duplicates Z: 8 3.005 1.989 0.248 0.412 0.429 0.143 CB 1.171 8 residues pruned to eliminate duplicates Z: 18 11.865 2.019 0.400 0.512 0.706 0.353 CB 1.426 18 residues pruned to eliminate duplicates Z: 16 11.618 1.893 0.432 0.412 0.800 0.333 CB 1.517 16 residues pruned to eliminate duplicates Z: 23 13.445 2.067 0.666 0.447 0.727 0.409 CB 1.208 23 residues pruned to eliminate duplicates Z: 16 14.008 2.072 0.533 0.545 0.800 0.333 CB 1.362 16 residues pruned to eliminate duplicates Z: 15 11.816 2.109 0.399 0.537 0.786 0.571 CB 1.314 15 residues pruned to eliminate duplicates Z: 17 13.082 2.051 0.531 0.511 0.875 0.312 CB 1.177 17 residues pruned to eliminate duplicates Z: 14 12.211 2.021 0.838 0.604 0.692 0.308 N 1.193 14 residues pruned to eliminate duplicates Z: 17 20.766 2.273 0.650 0.676 0.812 0.562 CB 1.449 17 residues pruned to eliminate duplicates Z: 20 14.482 2.119 0.823 0.510 0.737 0.421 CB 1.156 20 residues pruned to eliminate duplicates Z: 20 17.095 2.140 0.612 0.660 0.737 0.526 CB 1.330 20 residues pruned to eliminate duplicates Z: 18 14.309 2.068 0.647 0.639 0.765 0.471 CB 1.170 18 residues pruned to eliminate duplicates Z: 17 19.807 2.151 0.627 0.798 0.875 0.688 CB 1.246 17 residues pruned to eliminate duplicates Z: 25 14.617 1.837 0.528 0.515 0.875 0.458 CB 1.197 25 residues pruned to eliminate duplicates Z: 12 12.303 2.009 0.790 0.638 0.818 0.636 CB 1.107 12 residues pruned to eliminate duplicates Z: 14 11.167 1.899 0.625 0.703 0.769 0.462 CB 1.084 11 residues pruned to eliminate duplicates Z: 17 28.303 2.182 0.974 0.884 1.000 0.750 CB 1.187 24 residues pruned to eliminate duplicates Z: 7 3.681 1.688 0.441 0.455 0.833 0.500 CB 0.777 Z: 21 10.867 1.800 0.709 0.493 0.750 0.450 CB 1.061 21 residues pruned to eliminate duplicates Z: 8 5.900 1.946 0.276 0.366 0.857 0.143 CB 1.210 267 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 9 E: 6 F: 6 G: 15 H: 8 I: 7 J: 7 K: 9 L: 10 M: 9 N: 16 O: 28 P: 9 Q: 10 R: 12 S: 8 T: 13 U: 19 V: 13 W: 11 X: 21 CC for partial structure against native data = 14.32 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.601, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.724, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.708, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.690, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.685, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3393 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 641 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.008 2.260 0.343 0.520 0.667 0.500 CB 1.387 B: 8 6.028 2.137 0.382 0.740 0.857 0.429 CB 0.726 C: 12 15.147 1.931 0.353 0.862 1.000 0.909 CB 1.284 D: 10 16.388 2.138 0.686 0.765 0.889 0.778 CB 1.347 E: 6 5.766 2.255 -0.106 0.464 0.800 0.600 CA 1.659 5 residues pruned to eliminate duplicates F: 11 11.779 1.972 0.490 0.714 0.900 0.800 CB 1.161 11 residues pruned to eliminate duplicates G: 7 8.993 2.213 0.216 0.464 1.000 0.667 CB 1.415 H: 8 10.031 1.920 0.460 0.848 1.000 1.000 CB 1.004 8 residues pruned to eliminate duplicates I: 11 14.689 2.022 0.640 0.753 0.900 0.800 CB 1.241 11 residues pruned to eliminate duplicates J: 11 17.089 1.976 0.595 0.764 0.900 0.800 CB 1.507 10 residues pruned to eliminate duplicates K: 6 5.303 2.040 0.316 0.404 0.800 0.400 CB 1.222 L: 6 16.137 2.138 0.906 0.773 0.800 0.600 CB 1.740 M: 14 19.907 2.037 0.822 0.749 0.846 0.692 CB 1.407 14 residues pruned to eliminate duplicates N: 12 13.956 1.850 0.895 0.663 0.727 0.364 N 1.419 8 residues pruned to eliminate duplicates O: 8 7.552 2.143 0.379 0.234 0.714 0.286 CB 1.843 P: 8 4.184 1.563 0.349 0.213 1.000 0.571 C 1.051 Q: 8 4.217 1.792 0.256 0.425 0.571 0.429 O 1.339 R: 14 9.574 2.004 0.649 0.519 0.846 0.538 CB 0.932 S: 8 9.791 2.174 0.206 0.578 1.000 0.571 CB 1.309 8 residues pruned to eliminate duplicates T: 6 3.794 2.026 0.079 0.492 0.800 0.600 CB 0.978 U: 7 5.015 1.640 0.603 0.824 1.000 1.000 CB 0.588 V: 6 5.722 2.069 0.245 0.593 0.800 0.400 CB 1.136 5 residues pruned to eliminate duplicates W: 7 7.077 2.004 0.407 0.514 0.667 0.500 CB 1.516 8 residues pruned to eliminate duplicates X: 14 11.239 2.183 0.599 0.467 0.846 0.462 CB 1.091 Y: 8 13.184 2.175 0.704 0.432 0.857 0.571 CB 1.683 8 residues pruned to eliminate duplicates Z: 17 25.887 2.134 0.655 0.830 1.000 0.812 CB 1.378 14 residues pruned to eliminate duplicates Z: 8 9.132 2.103 0.550 0.847 1.000 0.857 CB 0.786 Z: 7 4.397 1.903 0.631 0.360 0.500 0.500 CB 1.345 Z: 8 12.477 2.194 0.191 0.921 1.000 1.000 CB 1.270 7 residues pruned to eliminate duplicates Z: 12 7.775 1.771 0.063 0.476 0.909 0.455 CB 1.404 Z: 9 6.203 1.854 0.476 0.325 0.875 0.625 CB 1.111 Z: 17 9.919 1.994 0.570 0.439 0.812 0.562 CB 1.038 13 residues pruned to eliminate duplicates Z: 9 23.896 2.262 0.844 0.860 1.000 0.875 CB 1.490 9 residues pruned to eliminate duplicates 8 1.945 1.601 0.495 0.250 0.429 0.286 CB 0.956 ? Z: 13 19.928 1.958 0.692 0.804 0.917 0.500 CB 1.453 14 residues pruned to eliminate duplicates Z: 8 6.312 1.695 0.216 0.692 0.857 0.571 CB 1.133 Z: 12 4.867 1.803 0.429 0.507 0.818 0.364 CB 0.691 12 residues pruned to eliminate duplicates Z: 9 3.398 1.773 0.109 0.307 0.625 0.500 N 1.210 Z: 8 14.023 2.183 0.505 0.872 1.000 1.000 CB 1.176 8 residues pruned to eliminate duplicates Z: 7 6.051 1.512 1.054 0.888 1.000 0.833 CB 0.573 Z: 8 5.633 1.739 0.167 0.443 0.857 0.571 CB 1.299 Z: 8 16.936 1.938 0.864 0.839 1.000 0.857 CB 1.324 8 residues pruned to eliminate duplicates Z: 6 4.882 1.639 0.493 0.378 0.800 0.800 CB 1.271 Z: 6 3.837 1.917 0.401 0.587 0.800 0.600 CB 0.734 Z: 6 4.821 2.072 -0.203 0.751 1.000 0.600 CB 1.044 Z: 7 10.670 2.124 0.610 0.767 0.833 0.667 N 1.207 7 residues pruned to eliminate duplicates Z: 9 5.852 1.777 0.190 0.409 0.750 0.500 CB 1.435 6 residues pruned to eliminate duplicates Z: 6 10.194 2.029 0.597 0.810 0.800 0.800 CB 1.342 Z: 7 8.028 2.143 0.439 0.526 1.000 0.500 CB 1.036 7 residues pruned to eliminate duplicates Z: 16 19.388 1.963 0.628 0.727 0.933 0.600 N 1.368 20 residues pruned to eliminate duplicates Z: 7 2.892 1.471 0.196 0.430 0.833 0.500 C 0.866 Z: 6 5.910 1.888 0.451 0.775 0.800 0.600 CB 0.946 10 residues pruned to eliminate duplicates Z: 8 15.957 2.130 0.553 0.890 1.000 0.857 CB 1.312 8 residues pruned to eliminate duplicates Z: 7 10.234 2.065 0.506 0.830 0.833 0.667 CB 1.212 6 residues pruned to eliminate duplicates Z: 15 19.172 1.996 0.464 0.731 0.929 0.571 CB 1.534 15 residues pruned to eliminate duplicates Z: 7 5.988 1.961 0.147 0.530 0.667 0.500 CB 1.583 7 residues pruned to eliminate duplicates Z: 7 4.396 1.525 0.340 0.636 0.833 0.333 CB 0.927 Z: 6 3.044 1.784 0.102 0.764 0.800 0.600 N 0.685 Z: 15 18.442 1.972 1.096 0.855 0.857 0.643 CB 1.026 14 residues pruned to eliminate duplicates Z: 6 3.025 1.588 0.053 0.693 0.800 0.600 CB 0.847 Z: 11 5.569 1.720 0.087 0.324 0.900 0.500 CB 1.270 Z: 12 8.391 1.923 0.491 0.370 0.909 0.273 CB 1.115 14 residues pruned to eliminate duplicates Z: 7 5.364 1.761 0.090 0.503 0.833 0.667 O 1.365 Z: 7 7.320 1.717 0.753 0.851 1.000 0.833 CB 0.735 6 residues pruned to eliminate duplicates Z: 6 3.556 1.531 0.439 0.418 0.600 0.400 O 1.310 Z: 8 9.843 1.738 0.736 0.809 1.000 0.571 CB 0.942 7 residues pruned to eliminate duplicates Z: 19 10.648 2.115 0.299 0.331 0.889 0.444 CB 1.236 17 residues pruned to eliminate duplicates Z: 9 7.191 1.706 0.523 0.388 0.750 0.625 N 1.470 9 residues pruned to eliminate duplicates Z: 6 4.101 1.772 -0.046 0.427 1.000 0.600 CB 1.171 Z: 17 16.555 1.894 0.277 0.810 0.875 0.688 CB 1.493 17 residues pruned to eliminate duplicates Z: 8 7.772 1.779 0.267 0.491 0.857 0.429 CB 1.534 Z: 9 20.056 2.240 0.768 0.831 1.000 0.875 CB 1.345 9 residues pruned to eliminate duplicates Z: 8 3.055 1.635 0.133 0.578 0.571 0.286 CB 1.011 8 residues pruned to eliminate duplicates Z: 7 4.184 1.541 0.218 0.573 0.833 0.500 CB 1.018 Z: 13 15.628 2.124 0.753 0.750 0.833 0.583 CB 1.163 13 residues pruned to eliminate duplicates Z: 6 2.970 1.735 -0.146 0.486 0.800 0.400 CB 1.137 Z: 6 5.531 1.804 -0.088 0.733 1.000 0.800 CB 1.219 6 residues pruned to eliminate duplicates Z: 7 3.398 1.771 0.131 0.447 0.667 0.667 CB 1.097 Z: 7 8.463 1.845 0.381 0.648 0.833 0.333 O 1.418 7 residues pruned to eliminate duplicates Z: 6 3.337 1.370 0.282 0.466 0.800 0.600 O 1.099 Z: 6 5.467 1.860 0.528 0.525 0.800 0.800 CB 1.048 Z: 8 3.879 1.440 0.894 0.551 0.857 0.571 CB 0.597 6 1.088 1.679 0.987 0.545 0.400 0.400 CB 0.349 ? Z: 6 2.764 1.897 0.351 0.675 0.600 0.600 CB 0.684 6 residues pruned to eliminate duplicates Z: 6 4.868 1.872 0.290 0.372 0.800 0.800 CB 1.292 Z: 6 6.871 1.729 0.311 0.767 1.000 0.600 CB 1.070 Z: 6 2.735 1.681 0.256 0.277 0.600 0.600 CB 1.242 Z: 7 5.962 1.670 0.616 0.472 0.833 0.500 O 1.113 6 residues pruned to eliminate duplicates Z: 12 6.401 1.986 0.700 0.216 0.636 0.455 CB 1.255 Z: 6 5.824 1.789 0.497 0.459 1.000 0.600 CB 1.015 Z: 20 10.198 1.668 0.394 0.469 0.895 0.474 CB 1.161 Z: 7 6.818 1.817 0.618 0.591 0.667 0.500 CB 1.301 Z: 6 5.403 1.893 0.670 0.517 1.000 0.600 CB 0.752 Z: 6 6.503 1.710 0.318 0.814 1.000 0.600 CB 0.981 Z: 6 3.580 1.198 0.419 0.707 0.800 0.800 CA 0.976 Z: 11 8.029 1.732 0.336 0.412 1.000 0.500 CB 1.202 14 residues pruned to eliminate duplicates Z: 7 3.018 1.454 0.434 0.359 0.667 0.500 CA 1.033 6 1.238 1.145 0.742 0.664 0.800 0.400 CB 0.298 ? Z: 9 2.014 1.364 0.414 0.157 0.625 0.250 N 0.899 Z: 7 6.061 1.768 -0.113 0.723 1.000 0.833 CA 1.289 5 residues pruned to eliminate duplicates Z: 6 3.712 1.458 0.387 0.632 0.600 0.600 O 1.209 Z: 7 8.208 1.869 0.823 0.821 0.833 0.833 CB 0.893 12 residues pruned to eliminate duplicates 6 1.696 1.590 0.137 0.270 0.600 0.400 CB 0.908 ? 6 1.813 1.314 0.356 0.489 0.800 0.800 CB 0.575 ? 6 1.644 1.188 0.063 0.240 0.800 0.400 CB 0.982 ? Z: 6 2.537 1.508 0.356 0.351 0.600 0.400 N 1.086 Z: 6 2.449 1.650 0.194 0.410 0.800 0.800 CB 0.764 5 residues pruned to eliminate duplicates Z: 7 2.429 1.171 0.707 0.245 0.833 0.667 CB 0.799 Z: 7 2.442 1.604 0.450 0.492 0.667 0.333 CB 0.648 Z: 7 3.411 1.826 0.264 0.410 0.667 0.500 CB 0.995 Z: 8 4.938 1.628 0.083 0.557 0.857 0.286 CB 1.168 Z: 7 4.329 1.671 1.000 0.718 0.667 0.500 CB 0.651 Z: 6 8.530 1.885 0.185 0.699 1.000 0.800 CB 1.424 Z: 7 4.933 1.178 0.677 0.803 0.833 0.667 N 0.939 Z: 6 3.232 1.239 0.640 0.534 0.800 0.600 N 0.860 Z: 7 4.059 1.828 0.281 0.531 0.833 0.667 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 4.904 1.530 0.333 0.577 1.000 0.600 CB 0.998 Z: 8 5.254 1.579 0.593 0.473 0.857 0.429 CB 0.947 Z: 6 5.234 1.527 0.828 0.658 1.000 0.600 CB 0.724 Z: 7 4.948 1.484 0.457 0.569 0.833 0.500 CB 1.049 Z: 6 2.527 1.493 0.345 0.314 0.600 0.200 CA 1.152 Z: 7 9.538 1.603 0.445 0.829 1.000 0.833 CB 1.265 Z: 11 8.983 1.810 0.395 0.861 0.900 0.700 CB 0.918 10 residues pruned to eliminate duplicates Z: 9 4.296 1.848 0.415 0.345 0.625 0.125 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 4.579 1.597 0.625 0.468 0.750 0.375 N 0.860 7 residues pruned to eliminate duplicates 7 1.858 1.307 0.139 0.320 1.000 0.667 CB 0.621 ? Z: 6 2.297 1.530 0.255 0.313 0.600 0.200 N 1.097 Z: 8 3.083 1.623 0.343 0.831 0.857 0.857 CB 0.468 5 residues pruned to eliminate duplicates Z: 7 8.863 2.077 0.227 0.893 1.000 1.000 CB 1.019 6 0.888 1.298 0.458 0.292 0.400 0.400 CB 0.663 ? 7 1.012 1.794 0.274 0.126 0.333 0.167 CB 0.866 ? Z: 19 8.894 1.750 0.393 0.422 0.778 0.444 CB 1.200 19 residues pruned to eliminate duplicates 7 1.234 1.544 0.122 0.341 0.833 0.500 CB 0.415 ? Z: 10 11.649 2.104 0.346 0.786 0.889 0.667 CB 1.199 10 residues pruned to eliminate duplicates 7 1.505 1.540 0.043 0.347 0.667 0.500 CB 0.677 ? Z: 7 5.194 1.720 0.221 0.385 0.833 0.500 CB 1.369 5 residues pruned to eliminate duplicates Z: 8 3.657 1.672 0.091 0.268 0.857 0.571 N 1.152 8 residues pruned to eliminate duplicates Z: 7 5.436 1.536 0.264 0.881 1.000 1.000 CB 0.828 Z: 8 4.134 1.437 0.612 0.462 1.000 0.286 CB 0.701 10 1.546 1.317 0.378 0.211 0.556 0.444 CB 0.719 ? Z: 12 9.742 1.930 0.459 0.466 0.909 0.182 CB 1.188 12 residues pruned to eliminate duplicates Z: 9 8.007 1.788 0.409 0.703 0.875 0.750 CB 1.068 9 residues pruned to eliminate duplicates Z: 7 4.988 1.538 0.681 0.351 0.833 0.500 O 1.111 Z: 7 2.789 1.750 0.401 0.243 0.833 0.500 CB 0.750 7 residues pruned to eliminate duplicates Z: 10 4.097 1.679 0.121 0.331 0.889 0.667 CB 0.983 4 residues pruned to eliminate duplicates 6 1.611 1.142 0.383 0.412 1.000 0.400 N 0.500 ? Z: 6 3.762 1.644 0.547 0.534 0.800 0.600 CB 0.800 6 1.605 1.334 0.446 0.286 0.600 0.600 CB 0.789 ? Z: 6 8.267 1.893 0.110 0.756 1.000 0.800 CB 1.401 14 residues pruned to eliminate duplicates 6 1.202 1.104 0.320 0.300 1.000 0.600 C 0.462 ? Using tripeptides from previous cycle as seeds Z: 8 7.553 1.768 0.533 0.428 0.857 0.429 N 1.324 Z: 6 5.220 1.894 0.451 0.319 0.800 0.800 N 1.297 Z: 6 3.503 1.841 0.537 0.445 0.800 0.200 CB 0.733 Z: 6 3.437 1.679 0.832 0.254 0.600 0.000 O 1.105 6 residues pruned to eliminate duplicates Z: 6 6.829 2.042 0.020 0.691 1.000 0.800 CB 1.231 5 residues pruned to eliminate duplicates Z: 6 3.181 1.763 0.568 0.238 0.600 0.200 CB 1.162 6 residues pruned to eliminate duplicates Z: 7 8.528 1.755 0.436 0.474 1.000 0.667 CB 1.419 7 residues pruned to eliminate duplicates Z: 9 7.950 1.799 0.353 0.470 0.875 0.250 CB 1.360 12 residues pruned to eliminate duplicates Z: 6 4.497 1.483 0.233 0.572 0.800 0.400 O 1.282 6 residues pruned to eliminate duplicates Z: 9 4.954 1.729 0.310 0.413 0.625 0.250 CB 1.355 9 residues pruned to eliminate duplicates Z: 6 9.434 1.788 0.703 0.504 1.000 0.400 CA 1.380 5 residues pruned to eliminate duplicates Z: 6 8.919 1.787 0.312 0.809 1.000 0.800 CB 1.300 6 residues pruned to eliminate duplicates Z: 7 5.164 1.695 0.255 0.821 1.000 0.667 CB 0.750 7 residues pruned to eliminate duplicates Z: 8 6.230 1.889 0.255 0.497 1.000 0.429 CB 0.997 8 residues pruned to eliminate duplicates Z: 8 9.407 1.831 0.751 0.696 0.857 0.429 N 1.081 7 residues pruned to eliminate duplicates Z: 9 9.317 1.722 0.772 0.771 0.875 0.750 CB 0.971 9 residues pruned to eliminate duplicates Z: 9 3.711 1.707 0.127 0.229 0.750 0.250 CB 1.248 9 residues pruned to eliminate duplicates Z: 16 8.889 1.903 0.466 0.332 0.667 0.400 N 1.482 23 residues pruned to eliminate duplicates Z: 8 6.787 1.739 0.335 0.677 0.714 0.143 CB 1.315 8 residues pruned to eliminate duplicates Z: 8 8.337 1.654 0.422 0.563 1.000 0.571 CB 1.259 8 residues pruned to eliminate duplicates Z: 16 18.043 2.002 0.477 0.729 0.800 0.533 CB 1.602 16 residues pruned to eliminate duplicates Z: 13 8.155 1.920 0.343 0.508 0.667 0.250 N 1.359 Z: 11 20.091 2.010 0.550 0.833 1.000 0.700 CB 1.530 24 residues pruned to eliminate duplicates Z: 15 25.623 2.076 0.788 0.802 0.929 0.571 CB 1.527 16 residues pruned to eliminate duplicates Z: 11 17.809 2.056 0.433 0.828 0.900 0.700 CB 1.600 11 residues pruned to eliminate duplicates Z: 11 13.723 1.992 0.340 0.826 0.800 0.700 CB 1.533 11 residues pruned to eliminate duplicates Z: 16 14.757 1.859 0.660 0.712 0.867 0.600 CB 1.175 15 residues pruned to eliminate duplicates Z: 11 18.941 1.989 0.569 0.865 1.000 0.800 CB 1.406 12 residues pruned to eliminate duplicates Z: 11 14.345 2.045 0.727 0.728 0.800 0.700 N 1.307 11 residues pruned to eliminate duplicates Z: 15 15.838 1.943 0.642 0.637 0.929 0.571 CB 1.256 15 residues pruned to eliminate duplicates Z: 6 4.616 1.911 1.076 0.153 0.600 0.000 CB 1.328 6 residues pruned to eliminate duplicates Z: 13 6.934 1.916 0.033 0.485 0.667 0.250 CB 1.540 13 residues pruned to eliminate duplicates Z: 12 11.425 2.039 0.301 0.420 0.818 0.091 CB 1.726 12 residues pruned to eliminate duplicates Z: 10 7.802 1.904 0.305 0.480 0.667 0.222 CB 1.603 10 residues pruned to eliminate duplicates Z: 10 7.443 1.542 0.390 0.609 0.889 0.222 CB 1.174 11 residues pruned to eliminate duplicates Z: 8 7.719 1.549 0.123 0.777 1.000 0.857 N 1.314 8 residues pruned to eliminate duplicates Z: 13 8.430 1.875 0.061 0.520 0.833 0.167 CB 1.440 13 residues pruned to eliminate duplicates Z: 16 9.489 1.898 0.030 0.502 0.867 0.333 CB 1.444 16 residues pruned to eliminate duplicates Z: 11 6.508 1.877 0.090 0.420 0.800 0.200 CB 1.366 11 residues pruned to eliminate duplicates Z: 14 10.131 2.003 0.065 0.530 0.923 0.462 CB 1.385 14 residues pruned to eliminate duplicates Z: 15 11.568 1.860 0.125 0.481 1.000 0.286 CB 1.506 15 residues pruned to eliminate duplicates Z: 15 10.679 1.931 0.196 0.511 0.929 0.286 CB 1.316 15 residues pruned to eliminate duplicates Z: 17 10.624 1.874 0.239 0.507 0.812 0.500 N 1.398 17 residues pruned to eliminate duplicates Z: 17 9.351 1.839 0.141 0.364 1.000 0.438 CB 1.289 17 residues pruned to eliminate duplicates Z: 14 8.665 1.737 0.482 0.422 0.923 0.462 CB 1.097 6 residues pruned to eliminate duplicates Z: 21 11.756 1.630 0.427 0.625 0.800 0.500 CB 1.256 31 residues pruned to eliminate duplicates Z: 9 6.083 1.719 0.025 0.772 0.875 0.875 N 1.096 9 residues pruned to eliminate duplicates Z: 10 3.054 1.462 0.315 0.277 0.667 0.444 CB 1.022 10 residues pruned to eliminate duplicates Z: 22 10.401 1.815 0.087 0.561 0.905 0.333 CB 1.199 22 residues pruned to eliminate duplicates Z: 8 3.248 1.680 0.131 0.327 0.857 0.429 CB 0.911 8 residues pruned to eliminate duplicates Z: 16 5.645 1.710 0.461 0.265 0.667 0.333 CB 1.143 16 residues pruned to eliminate duplicates Z: 10 3.477 1.528 0.166 0.307 0.778 0.333 CB 1.036 7 residues pruned to eliminate duplicates Z: 10 3.890 1.653 0.294 0.412 0.667 0.333 CB 0.998 10 residues pruned to eliminate duplicates Z: 11 5.228 1.460 0.326 0.393 0.800 0.400 CB 1.196 11 residues pruned to eliminate duplicates Z: 7 5.550 1.540 0.597 0.614 0.833 0.333 N 0.992 7 residues pruned to eliminate duplicates Z: 9 12.421 1.894 0.586 0.726 0.875 0.750 CB 1.363 8 residues pruned to eliminate duplicates Z: 7 14.734 2.067 0.850 0.857 1.000 0.667 CB 1.160 9 residues pruned to eliminate duplicates Z: 8 7.353 1.793 0.309 0.870 0.857 0.714 CB 1.008 8 residues pruned to eliminate duplicates Z: 9 10.348 1.919 0.527 0.674 0.875 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 8 11.542 2.023 0.548 0.772 1.000 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 9 11.395 1.959 0.505 0.655 1.000 0.750 CB 1.183 9 residues pruned to eliminate duplicates Z: 7 4.751 1.757 0.445 0.372 0.833 0.500 CB 1.052 6 residues pruned to eliminate duplicates Z: 11 15.416 1.991 0.184 0.833 0.900 0.700 O 1.724 16 residues pruned to eliminate duplicates Z: 6 13.077 2.123 0.395 0.812 1.000 0.800 CB 1.505 6 residues pruned to eliminate duplicates Z: 15 9.500 2.144 0.292 0.392 0.857 0.429 CB 1.198 15 residues pruned to eliminate duplicates Z: 20 14.306 2.079 0.536 0.499 0.789 0.474 CB 1.303 28 residues pruned to eliminate duplicates Z: 11 16.767 2.156 0.515 0.658 1.000 0.500 CB 1.401 13 residues pruned to eliminate duplicates Z: 7 9.641 1.823 0.806 0.769 0.833 0.500 CB 1.131 6 residues pruned to eliminate duplicates Z: 9 10.483 1.469 0.676 0.820 1.000 0.500 C 1.140 8 residues pruned to eliminate duplicates Z: 7 10.252 1.784 0.473 0.849 1.000 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 9 4.047 1.846 0.649 0.200 0.625 0.250 N 1.075 9 residues pruned to eliminate duplicates Z: 7 4.691 1.714 0.537 0.330 1.000 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 7 6.135 1.557 0.339 0.628 0.833 0.833 O 1.278 Z: 7 4.092 1.643 0.266 0.652 0.833 0.667 CB 0.836 4 residues pruned to eliminate duplicates Z: 8 5.965 1.508 0.659 0.618 1.000 0.571 CB 0.806 8 residues pruned to eliminate duplicates Z: 6 2.514 1.380 0.650 0.241 1.000 0.400 N 0.667 Z: 8 5.926 1.577 0.319 0.500 1.000 0.429 N 1.077 Z: 6 2.811 1.611 0.049 0.387 1.000 0.200 CB 0.839 6 residues pruned to eliminate duplicates Z: 6 3.409 1.677 0.236 0.357 0.800 0.200 N 1.072 4 residues pruned to eliminate duplicates Z: 7 4.177 1.668 0.315 0.522 0.833 0.333 N 0.912 14 residues pruned to eliminate duplicates 6 1.388 1.453 0.086 0.404 0.600 0.400 O 0.726 ? Z: 8 4.324 1.561 0.080 0.557 0.857 0.143 CB 1.070 5 residues pruned to eliminate duplicates Z: 6 3.842 1.498 0.406 0.487 0.800 0.400 O 1.033 6 residues pruned to eliminate duplicates Z: 6 6.149 1.490 0.639 0.644 1.000 0.200 CB 0.984 6 residues pruned to eliminate duplicates Z: 7 4.713 1.585 0.187 0.617 0.833 0.833 O 1.098 6 residues pruned to eliminate duplicates Z: 6 8.339 2.347 0.073 0.429 0.800 0.200 CB 1.992 7 residues pruned to eliminate duplicates Z: 8 9.354 2.022 0.341 0.552 0.857 0.571 CA 1.446 7 residues pruned to eliminate duplicates Z: 7 15.289 2.439 0.382 0.484 1.000 0.667 N 1.881 Z: 6 13.019 2.649 0.397 0.382 1.000 0.800 CB 1.785 6 residues pruned to eliminate duplicates Z: 18 12.768 2.205 0.387 0.317 0.765 0.294 CB 1.621 24 residues pruned to eliminate duplicates 6 1.405 1.948 0.021 0.523 0.600 0.600 CB 0.515 ? Z: 8 12.369 1.871 0.445 0.661 1.000 0.571 CB 1.489 5 residues pruned to eliminate duplicates Z: 6 11.078 1.925 0.430 0.814 1.000 0.600 CB 1.369 6 residues pruned to eliminate duplicates Z: 10 5.818 1.853 0.151 0.358 0.778 0.444 CB 1.363 10 residues pruned to eliminate duplicates Z: 8 11.347 1.907 0.197 0.599 1.000 0.571 CB 1.709 8 residues pruned to eliminate duplicates Z: 11 10.973 1.855 0.463 0.576 0.800 0.500 N 1.485 11 residues pruned to eliminate duplicates Z: 8 7.355 1.830 0.552 0.619 0.714 0.571 CB 1.224 8 residues pruned to eliminate duplicates Z: 14 8.100 1.846 0.498 0.309 0.769 0.385 CB 1.305 14 residues pruned to eliminate duplicates Z: 9 10.923 1.850 0.335 0.585 1.000 0.500 CB 1.441 9 residues pruned to eliminate duplicates Z: 12 9.415 1.760 0.332 0.519 0.818 0.455 CB 1.452 11 residues pruned to eliminate duplicates Z: 12 19.239 2.039 0.590 0.838 1.000 0.727 CB 1.337 12 residues pruned to eliminate duplicates Z: 12 17.232 1.816 0.791 0.756 0.909 0.636 CB 1.400 12 residues pruned to eliminate duplicates Z: 9 16.480 2.025 0.731 0.793 0.875 0.875 CB 1.469 9 residues pruned to eliminate duplicates Z: 14 12.984 1.903 0.447 0.590 0.923 0.538 CB 1.300 14 residues pruned to eliminate duplicates Z: 16 15.212 2.002 0.635 0.508 0.867 0.467 CB 1.374 16 residues pruned to eliminate duplicates Z: 11 16.287 1.978 0.675 0.656 1.000 0.700 N 1.346 11 residues pruned to eliminate duplicates Z: 12 16.069 2.075 0.654 0.625 0.909 0.545 CB 1.381 12 residues pruned to eliminate duplicates Z: 10 16.733 2.148 0.729 0.763 0.889 0.778 CB 1.338 10 residues pruned to eliminate duplicates Z: 8 19.190 2.280 0.984 0.760 0.857 0.714 N 1.485 8 residues pruned to eliminate duplicates Z: 8 6.909 2.063 0.633 0.403 0.714 0.429 CB 1.202 8 residues pruned to eliminate duplicates Z: 6 15.898 2.419 0.931 0.607 0.800 0.800 CB 1.719 6 residues pruned to eliminate duplicates Z: 9 26.318 2.272 0.752 0.803 1.000 0.625 CB 1.794 9 residues pruned to eliminate duplicates Z: 8 16.487 2.345 0.899 0.706 0.714 0.429 CB 1.624 8 residues pruned to eliminate duplicates Z: 16 16.861 2.173 0.953 0.552 0.800 0.533 CB 1.219 16 residues pruned to eliminate duplicates Z: 14 21.727 2.307 0.991 0.767 0.769 0.538 CB 1.347 14 residues pruned to eliminate duplicates Z: 12 17.384 2.125 1.092 0.672 0.909 0.455 CB 1.106 12 residues pruned to eliminate duplicates Z: 8 11.226 2.105 1.536 0.727 0.714 0.714 N 0.906 8 residues pruned to eliminate duplicates Z: 9 6.353 2.086 0.586 0.545 0.625 0.250 N 1.040 9 residues pruned to eliminate duplicates Z: 9 9.589 2.268 0.561 0.632 0.750 0.375 CB 1.128 9 residues pruned to eliminate duplicates Z: 14 11.324 2.129 0.660 0.458 0.615 0.538 N 1.508 14 residues pruned to eliminate duplicates Z: 13 8.715 1.983 0.461 0.704 0.833 0.417 N 0.866 13 residues pruned to eliminate duplicates Z: 16 14.442 1.965 0.943 0.507 0.800 0.467 CB 1.212 16 residues pruned to eliminate duplicates Z: 10 4.458 1.909 0.332 0.529 0.556 0.222 N 1.022 10 residues pruned to eliminate duplicates Z: 8 3.512 1.400 0.265 0.291 0.857 0.286 CA 1.105 237 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 6 F: 6 G: 7 H: 8 I: 10 J: 8 K: 10 L: 18 M: 26 N: 7 O: 23 P: 10 Q: 13 R: 19 S: 12 T: 11 U: 18 CC for partial structure against native data = 13.20 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.598, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.727, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.718, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.697, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.691, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.687, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3412 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 651 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.133 2.219 0.287 0.595 1.000 0.800 CB 0.734 B: 12 8.139 1.870 0.419 0.558 0.909 0.727 CB 0.962 6 residues pruned to eliminate duplicates C: 7 24.835 2.483 0.701 0.842 1.000 0.833 CB 1.789 D: 9 15.750 2.012 0.875 0.832 1.000 0.750 N 1.108 E: 11 21.399 2.218 0.740 0.759 1.000 0.800 CB 1.393 9 residues pruned to eliminate duplicates F: 6 4.655 2.340 0.128 0.546 1.000 0.600 CB 0.754 6 residues pruned to eliminate duplicates G: 16 16.794 1.989 0.567 0.833 0.867 0.800 CB 1.205 H: 6 8.258 2.174 0.553 0.461 0.800 0.600 CB 1.423 6 residues pruned to eliminate duplicates I: 7 8.859 2.172 0.726 0.780 0.667 0.500 CA 1.130 J: 9 22.617 2.321 0.690 0.854 1.000 0.625 CB 1.506 9 residues pruned to eliminate duplicates K: 9 12.641 2.198 0.845 0.359 0.875 0.500 CB 1.466 L: 14 14.022 2.314 0.577 0.519 0.846 0.692 CB 1.237 M: 11 10.498 2.240 0.618 0.504 0.700 0.600 CB 1.304 10 residues pruned to eliminate duplicates N: 7 16.469 2.209 0.358 0.837 1.000 1.000 CA 1.677 7 residues pruned to eliminate duplicates O: 12 9.801 1.901 0.583 0.739 0.909 0.364 CB 0.872 8 residues pruned to eliminate duplicates P: 11 13.005 1.951 0.501 0.783 0.900 0.800 CB 1.217 9 residues pruned to eliminate duplicates Q: 8 6.343 2.030 0.501 0.885 1.000 0.857 CB 0.568 R: 15 27.565 2.161 0.932 0.785 0.929 0.786 CB 1.478 20 residues pruned to eliminate duplicates S: 6 8.958 2.133 0.509 0.842 1.000 0.800 CB 0.928 6 residues pruned to eliminate duplicates T: 8 7.460 1.978 0.232 0.786 0.857 0.714 CB 1.050 U: 11 12.602 2.070 0.193 0.904 0.900 0.900 CB 1.278 11 residues pruned to eliminate duplicates V: 6 4.980 1.969 -0.064 0.499 0.800 0.600 N 1.513 W: 6 4.985 1.784 0.001 0.781 1.000 0.800 N 0.974 X: 13 14.853 1.871 0.644 0.841 1.000 0.750 CB 1.040 13 residues pruned to eliminate duplicates Y: 6 10.170 2.108 0.456 0.626 0.800 0.800 O 1.645 Z: 6 8.620 2.067 0.173 0.783 1.000 0.600 CB 1.239 Z: 11 16.622 2.092 0.465 0.823 0.900 0.600 CB 1.441 11 residues pruned to eliminate duplicates Z: 6 19.430 2.170 0.782 0.778 1.000 1.000 CB 1.758 6 residues pruned to eliminate duplicates Z: 15 16.178 1.959 0.271 0.841 0.929 0.786 CB 1.395 15 residues pruned to eliminate duplicates Z: 6 5.179 1.814 0.331 0.843 0.800 0.400 CB 0.893 6 residues pruned to eliminate duplicates Z: 7 5.157 2.131 0.209 0.363 0.833 0.333 CB 1.137 Z: 10 17.696 2.092 0.432 0.856 1.000 0.667 CB 1.452 10 residues pruned to eliminate duplicates Z: 9 4.584 1.759 0.502 0.821 1.000 0.625 CB 0.465 Z: 7 5.976 1.928 0.028 0.620 0.833 0.500 CB 1.319 6 residues pruned to eliminate duplicates Z: 17 12.290 2.215 0.418 0.412 0.812 0.438 CB 1.321 14 residues pruned to eliminate duplicates Z: 10 23.582 2.172 0.758 0.896 1.000 0.778 CB 1.474 10 residues pruned to eliminate duplicates Z: 8 4.078 1.857 0.157 0.544 1.000 0.857 CB 0.687 Z: 12 13.962 1.969 0.844 0.883 0.818 0.636 N 1.025 12 residues pruned to eliminate duplicates Z: 7 5.880 1.826 0.033 0.666 1.000 0.833 CB 1.091 Z: 10 6.498 1.751 0.809 0.192 0.778 0.222 C 1.271 Z: 12 9.559 1.841 0.149 0.536 0.909 0.636 CB 1.447 6 residues pruned to eliminate duplicates Z: 14 6.777 1.676 0.182 0.426 0.846 0.308 CB 1.210 Z: 10 5.953 2.167 0.396 0.277 0.667 0.333 CB 1.267 10 residues pruned to eliminate duplicates Z: 8 12.363 1.887 0.643 0.761 0.857 0.714 O 1.395 8 residues pruned to eliminate duplicates Z: 15 14.986 2.086 0.629 0.583 0.857 0.571 CB 1.269 21 residues pruned to eliminate duplicates 7 1.380 1.425 0.877 0.240 0.500 0.167 CB 0.569 ? Z: 6 7.730 1.375 0.800 0.784 1.000 0.400 N 1.087 Z: 9 7.295 1.758 0.373 0.521 0.875 0.750 N 1.196 Z: 8 4.955 1.773 0.476 0.471 0.714 0.286 CB 1.031 8 residues pruned to eliminate duplicates Z: 11 19.938 2.149 0.493 0.849 1.000 0.900 CB 1.457 11 residues pruned to eliminate duplicates Z: 6 7.773 1.835 0.392 0.780 0.800 0.800 N 1.328 6 residues pruned to eliminate duplicates Z: 10 3.814 1.606 0.489 0.754 0.667 0.556 CB 0.636 Z: 7 8.388 1.954 0.150 0.814 0.833 0.667 CB 1.392 Z: 6 3.346 1.586 0.109 0.665 0.800 0.800 CB 0.913 Z: 11 17.186 2.082 0.684 0.789 1.000 0.600 CB 1.203 17 residues pruned to eliminate duplicates Z: 9 18.032 2.019 0.463 0.776 1.000 0.625 CA 1.691 9 residues pruned to eliminate duplicates Z: 7 4.895 1.710 0.541 0.655 0.667 0.667 N 0.985 Z: 8 5.847 1.741 0.168 0.729 0.857 0.714 CB 1.032 8 residues pruned to eliminate duplicates Z: 6 3.257 1.655 0.015 0.595 0.800 0.600 N 0.990 Z: 10 6.967 1.804 0.590 0.317 0.667 0.222 N 1.488 Z: 6 5.903 1.916 0.272 0.460 0.800 0.400 CB 1.410 6 residues pruned to eliminate duplicates Z: 6 4.041 1.471 0.579 0.591 0.800 0.400 O 0.891 Z: 8 10.700 2.002 0.293 0.885 1.000 0.714 CB 1.128 8 residues pruned to eliminate duplicates 6 1.942 1.774 -0.155 0.421 0.600 0.400 CB 1.049 ? Z: 6 3.433 1.324 0.534 0.488 1.000 0.800 CB 0.765 Z: 8 3.658 2.031 0.200 0.329 0.571 0.429 CB 1.197 Z: 6 5.926 1.711 0.407 0.557 0.800 0.600 N 1.303 Z: 6 5.655 1.688 0.560 0.630 0.800 0.400 N 1.062 Z: 6 4.683 1.630 0.586 0.680 1.000 0.600 CB 0.686 Z: 11 6.798 2.116 0.033 0.303 0.800 0.300 CB 1.532 Z: 6 2.899 1.307 0.404 0.395 0.800 0.600 N 0.987 Z: 8 4.942 1.712 0.346 0.447 0.714 0.571 O 1.197 Z: 6 4.093 1.727 -0.184 0.629 1.000 0.800 CB 1.150 Z: 6 2.025 1.885 0.105 0.705 0.600 0.600 CB 0.602 Z: 17 12.853 2.104 0.775 0.418 0.812 0.500 CB 1.154 17 residues pruned to eliminate duplicates Z: 10 2.660 1.412 0.019 0.325 0.778 0.556 CB 0.961 Z: 9 23.590 2.315 0.604 0.878 1.000 0.750 CB 1.630 11 residues pruned to eliminate duplicates Z: 6 2.007 1.289 0.412 0.298 0.600 0.600 N 1.030 Z: 8 16.080 2.352 0.400 0.860 1.000 0.857 CB 1.358 8 residues pruned to eliminate duplicates Z: 6 5.633 1.568 0.367 0.557 1.000 0.800 N 1.112 Z: 8 4.080 1.537 0.301 0.423 0.714 0.714 CB 1.170 Z: 6 2.984 1.431 1.516 0.310 0.400 0.400 N 1.144 Z: 13 13.736 1.896 0.657 0.885 0.917 0.500 N 0.993 13 residues pruned to eliminate duplicates Z: 7 5.091 1.597 0.375 0.821 0.833 0.500 N 0.860 7 residues pruned to eliminate duplicates Z: 6 2.858 1.606 0.427 0.277 0.600 0.400 CA 1.196 Z: 6 4.324 1.449 0.461 0.602 0.800 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 10 13.428 1.847 0.747 0.637 0.889 0.556 CB 1.372 10 residues pruned to eliminate duplicates Z: 7 5.165 1.940 0.510 0.300 0.667 0.333 CB 1.349 Z: 17 10.269 2.203 0.198 0.367 0.750 0.375 CB 1.495 11 residues pruned to eliminate duplicates Z: 6 4.997 1.573 0.422 0.621 0.800 0.600 CB 1.114 Z: 7 7.163 1.690 0.786 0.806 0.833 0.833 CB 0.890 Z: 9 10.675 2.027 0.085 0.778 0.875 0.500 CB 1.534 8 residues pruned to eliminate duplicates Z: 6 3.533 1.745 0.701 0.368 0.600 0.600 N 1.022 Z: 8 6.952 1.818 0.248 0.697 0.857 0.714 CB 1.128 6 residues pruned to eliminate duplicates Z: 7 8.293 1.978 0.379 0.446 0.833 0.333 N 1.574 7 residues pruned to eliminate duplicates Z: 9 6.029 1.789 0.891 0.346 0.625 0.625 CB 1.191 6 1.605 1.568 0.340 0.728 0.600 0.400 CB 0.464 ? Z: 8 6.127 1.910 0.230 0.474 0.714 0.286 CB 1.417 7 residues pruned to eliminate duplicates Z: 7 3.031 1.587 0.411 0.362 0.667 0.500 CB 0.961 6 1.238 1.435 0.524 0.428 0.600 0.600 CB 0.455 ? Z: 6 3.718 1.378 0.799 0.333 0.800 0.600 O 1.007 Z: 8 9.755 1.633 0.493 0.824 0.857 0.857 CB 1.332 Z: 7 3.140 1.821 -0.187 0.402 0.833 0.333 CB 1.153 Z: 11 20.941 2.034 0.897 0.809 0.900 0.700 N 1.457 11 residues pruned to eliminate duplicates Z: 8 3.481 1.644 0.357 0.369 0.714 0.286 CB 0.951 Z: 6 4.366 1.581 0.025 0.665 1.000 0.400 CB 1.035 Z: 9 3.164 1.613 0.405 0.451 0.625 0.250 N 0.830 9 residues pruned to eliminate duplicates Z: 6 3.170 1.522 0.480 0.473 0.600 0.600 CA 1.078 5 residues pruned to eliminate duplicates Z: 8 4.616 1.549 0.742 0.359 0.714 0.429 CB 1.054 Z: 6 8.233 1.396 1.059 0.714 1.000 0.600 CB 1.055 Z: 6 2.636 1.482 0.313 0.412 0.800 0.600 CB 0.831 5 residues pruned to eliminate duplicates Z: 10 7.279 1.821 0.416 0.401 0.778 0.444 CA 1.343 7 residues pruned to eliminate duplicates Z: 14 8.112 1.858 0.002 0.475 0.923 0.538 CB 1.342 Z: 6 5.904 1.705 0.692 0.453 0.800 0.200 C 1.200 Z: 10 6.214 1.611 0.137 0.603 1.000 0.667 CB 1.025 13 residues pruned to eliminate duplicates Z: 6 2.513 1.448 0.384 0.287 0.800 0.600 CB 0.891 Z: 7 6.688 1.749 0.651 0.662 0.833 0.500 N 0.976 Z: 8 6.132 2.131 0.886 0.326 0.714 0.429 CB 0.977 8 residues pruned to eliminate duplicates Z: 10 4.073 1.217 0.490 0.361 0.778 0.556 N 1.118 Z: 9 3.304 1.714 0.182 0.216 0.750 0.375 CB 1.074 Z: 10 10.458 1.802 0.718 0.508 0.889 0.444 CB 1.256 12 residues pruned to eliminate duplicates Z: 9 3.309 1.254 0.643 0.411 0.875 0.500 CB 0.713 Z: 9 4.078 2.056 0.703 0.233 0.625 0.250 CB 0.899 Z: 13 5.022 1.762 0.316 0.189 0.750 0.417 CB 1.209 Z: 7 4.774 1.552 0.739 0.356 0.833 0.500 N 1.013 6 1.616 1.425 -0.294 0.372 1.000 0.600 N 0.825 ? Z: 7 2.590 1.398 0.195 0.237 0.833 0.500 CB 1.032 Z: 7 2.510 1.402 0.356 0.218 0.667 0.500 CB 1.126 Z: 6 3.777 1.339 0.288 0.660 1.000 0.600 CB 0.845 Z: 8 7.866 1.714 0.345 0.720 1.000 0.857 N 1.057 Z: 8 3.518 1.673 0.193 0.265 0.857 0.571 CB 1.016 Z: 6 4.606 1.368 1.057 0.313 1.000 0.400 CB 0.900 Using tripeptides from previous cycle as seeds Z: 6 2.234 1.394 0.659 0.215 0.800 0.400 CB 0.756 7 residues pruned to eliminate duplicates Z: 7 4.839 1.610 0.299 0.522 0.833 0.500 CB 1.109 Z: 6 8.669 1.584 0.588 0.812 1.000 1.000 N 1.175 5 residues pruned to eliminate duplicates Z: 7 7.818 1.529 0.595 0.756 1.000 0.333 N 1.042 7 residues pruned to eliminate duplicates Z: 7 5.336 1.556 0.550 0.488 1.000 0.500 CB 0.914 7 residues pruned to eliminate duplicates Z: 8 4.029 1.546 0.728 0.390 0.714 0.143 CB 0.897 8 residues pruned to eliminate duplicates Z: 9 4.095 1.474 0.486 0.439 0.875 0.250 CB 0.804 9 residues pruned to eliminate duplicates Z: 7 2.303 1.490 0.840 0.560 0.833 0.500 CB 0.388 7 residues pruned to eliminate duplicates Z: 8 3.567 1.451 0.368 0.418 0.714 0.429 CB 1.036 7 residues pruned to eliminate duplicates 6 1.993 1.294 0.411 0.244 0.800 0.600 CA 0.821 ? Z: 6 5.693 1.724 0.638 0.437 0.800 0.800 N 1.202 Z: 7 8.444 1.988 0.532 0.539 0.667 0.667 O 1.634 6 residues pruned to eliminate duplicates Z: 7 6.053 1.949 0.351 0.431 0.667 0.333 N 1.512 7 residues pruned to eliminate duplicates Z: 6 10.101 2.010 0.564 0.493 1.000 0.600 N 1.447 13 residues pruned to eliminate duplicates Z: 8 4.995 1.893 0.335 0.313 0.857 0.143 CB 1.072 8 residues pruned to eliminate duplicates Z: 7 4.065 2.036 0.295 0.385 0.667 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 4.432 2.135 0.371 0.359 0.500 0.167 CB 1.440 7 residues pruned to eliminate duplicates Z: 6 2.857 1.647 0.227 0.405 0.600 0.400 CB 1.165 5 residues pruned to eliminate duplicates Z: 7 7.224 1.659 0.686 0.823 1.000 0.333 CB 0.797 7 residues pruned to eliminate duplicates Z: 9 8.987 1.651 0.518 0.770 0.875 0.500 CB 1.141 9 residues pruned to eliminate duplicates Z: 9 10.051 1.702 0.439 0.800 1.000 0.750 CB 1.116 8 residues pruned to eliminate duplicates Z: 8 6.810 1.697 0.267 0.722 0.857 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 6 7.580 1.928 0.238 0.699 0.800 0.200 CB 1.481 6 residues pruned to eliminate duplicates Z: 8 7.532 1.729 0.556 0.713 0.714 0.571 CB 1.222 8 residues pruned to eliminate duplicates Z: 7 7.822 1.752 0.368 0.640 0.833 0.500 CB 1.403 7 residues pruned to eliminate duplicates Z: 11 7.627 1.807 0.487 0.459 0.700 0.500 CB 1.336 8 residues pruned to eliminate duplicates Z: 8 5.206 1.469 0.837 0.801 0.857 0.429 CB 0.654 17 residues pruned to eliminate duplicates Z: 9 9.921 1.597 0.923 0.820 0.875 0.500 CB 0.989 9 residues pruned to eliminate duplicates Z: 11 7.746 1.778 0.337 0.562 0.700 0.000 CB 1.387 11 residues pruned to eliminate duplicates Z: 15 19.066 2.090 0.764 0.796 0.786 0.714 N 1.357 15 residues pruned to eliminate duplicates Z: 16 18.607 2.083 0.673 0.662 0.733 0.400 N 1.618 16 residues pruned to eliminate duplicates Z: 12 16.181 1.968 0.549 0.743 1.000 0.818 CB 1.288 12 residues pruned to eliminate duplicates Z: 19 14.753 1.830 0.668 0.545 0.833 0.333 N 1.308 19 residues pruned to eliminate duplicates Z: 10 17.461 2.133 0.687 0.649 0.889 0.667 N 1.583 10 residues pruned to eliminate duplicates Z: 11 21.468 2.144 0.708 0.840 1.000 0.800 CB 1.384 11 residues pruned to eliminate duplicates Z: 10 22.979 2.124 0.781 0.826 1.000 0.667 CB 1.526 10 residues pruned to eliminate duplicates Z: 14 18.928 2.100 0.769 0.613 0.923 0.615 CB 1.376 14 residues pruned to eliminate duplicates Z: 11 18.843 2.071 0.613 0.794 1.000 0.700 CB 1.379 11 residues pruned to eliminate duplicates 8 1.153 1.769 0.051 0.407 0.571 0.429 CB 0.452 ? Z: 10 10.341 1.787 0.315 0.655 0.889 0.222 CA 1.429 11 residues pruned to eliminate duplicates Z: 8 6.841 1.553 0.268 0.728 1.000 0.286 O 1.070 8 residues pruned to eliminate duplicates Z: 11 8.867 1.990 0.210 0.344 1.000 0.100 CB 1.380 11 residues pruned to eliminate duplicates Z: 12 7.894 1.975 0.198 0.430 0.727 0.000 N 1.487 12 residues pruned to eliminate duplicates Z: 10 8.845 1.999 0.352 0.498 0.778 0.333 CB 1.405 10 residues pruned to eliminate duplicates Z: 12 9.118 1.919 0.195 0.521 0.818 0.091 N 1.435 24 residues pruned to eliminate duplicates Z: 11 10.145 1.732 0.621 0.839 0.800 0.700 N 1.067 Z: 13 11.446 2.101 0.410 0.595 0.750 0.250 CB 1.358 35 residues pruned to eliminate duplicates Z: 7 6.472 1.760 0.666 0.856 0.833 0.667 N 0.797 7 residues pruned to eliminate duplicates Z: 16 9.885 1.988 0.421 0.427 0.733 0.333 CB 1.329 17 residues pruned to eliminate duplicates Z: 7 12.298 1.662 0.714 0.722 1.000 0.500 CA 1.442 7 residues pruned to eliminate duplicates Z: 6 7.156 1.903 0.407 0.423 1.000 0.600 N 1.295 6 residues pruned to eliminate duplicates Z: 14 5.928 1.761 0.247 0.286 0.769 0.538 N 1.239 12 residues pruned to eliminate duplicates Z: 18 13.066 1.732 0.249 0.645 1.000 0.529 N 1.280 17 residues pruned to eliminate duplicates Z: 6 3.260 1.789 0.181 0.546 0.600 0.600 CB 1.099 8 residues pruned to eliminate duplicates Z: 6 3.418 1.537 0.118 0.667 1.000 0.800 CB 0.762 5 residues pruned to eliminate duplicates Z: 8 2.948 1.484 0.296 0.255 0.714 0.000 N 1.074 6 residues pruned to eliminate duplicates Z: 11 5.180 1.458 0.586 0.457 0.800 0.300 CB 0.925 9 residues pruned to eliminate duplicates Z: 8 12.417 1.893 0.665 0.904 1.000 0.571 CB 1.060 8 residues pruned to eliminate duplicates Z: 9 9.878 1.982 0.380 0.652 1.000 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 9 12.233 1.998 0.490 0.669 1.000 0.625 CB 1.243 10 residues pruned to eliminate duplicates Z: 8 13.085 1.967 0.478 0.906 1.000 0.857 CB 1.210 8 residues pruned to eliminate duplicates Z: 10 10.519 1.843 0.687 0.578 1.000 0.556 CB 1.046 10 residues pruned to eliminate duplicates Z: 6 6.471 1.836 0.497 0.475 0.800 0.600 N 1.351 6 residues pruned to eliminate duplicates Z: 11 11.675 2.220 0.731 0.388 0.900 0.600 CB 1.201 12 residues pruned to eliminate duplicates Z: 6 2.633 1.542 1.172 0.292 0.800 0.200 N 0.555 6 residues pruned to eliminate duplicates Z: 18 11.071 2.184 0.541 0.356 0.765 0.353 CB 1.219 18 residues pruned to eliminate duplicates Z: 19 15.828 2.214 0.584 0.370 0.889 0.500 CB 1.376 19 residues pruned to eliminate duplicates Z: 17 14.865 2.256 0.573 0.482 0.938 0.562 CB 1.137 17 residues pruned to eliminate duplicates Z: 20 19.174 2.192 0.484 0.518 0.895 0.579 CB 1.484 20 residues pruned to eliminate duplicates Z: 14 16.527 1.860 0.798 0.705 1.000 0.538 CB 1.137 12 residues pruned to eliminate duplicates Z: 6 8.434 2.186 0.386 0.465 0.800 0.400 N 1.612 6 residues pruned to eliminate duplicates Z: 19 10.548 2.204 0.459 0.394 0.667 0.444 CB 1.297 19 residues pruned to eliminate duplicates Z: 21 15.042 2.004 0.597 0.430 0.900 0.350 CB 1.256 21 residues pruned to eliminate duplicates Z: 20 23.908 2.221 0.639 0.632 0.947 0.526 CB 1.406 22 residues pruned to eliminate duplicates Z: 9 6.783 1.580 0.396 0.786 0.875 0.500 CB 0.967 9 residues pruned to eliminate duplicates Z: 7 7.793 2.000 0.832 0.395 0.833 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 6 4.797 1.893 0.899 0.457 0.600 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 9 3.802 2.074 0.291 0.287 0.750 0.500 CB 0.850 8 residues pruned to eliminate duplicates Z: 8 6.915 1.641 0.790 0.862 0.857 0.286 CB 0.762 8 residues pruned to eliminate duplicates Z: 6 2.598 1.387 0.494 0.491 0.800 0.600 O 0.707 Z: 10 7.485 1.422 0.541 0.599 0.889 0.667 N 1.166 7 residues pruned to eliminate duplicates Z: 6 9.104 1.584 0.462 0.879 1.000 1.000 O 1.274 6 residues pruned to eliminate duplicates Z: 6 7.890 1.737 0.139 0.654 1.000 1.000 N 1.546 6 residues pruned to eliminate duplicates Z: 6 10.303 1.578 0.688 0.828 1.000 0.600 CB 1.303 6 residues pruned to eliminate duplicates Z: 7 3.489 1.598 0.716 0.432 0.667 0.333 N 0.836 Z: 6 2.137 1.411 0.201 0.593 0.600 0.400 N 0.860 6 residues pruned to eliminate duplicates Z: 8 4.352 1.710 0.700 0.289 0.571 0.000 CB 1.254 Z: 7 3.809 1.634 0.202 0.556 0.667 0.500 O 1.125 6 residues pruned to eliminate duplicates Z: 7 3.731 1.588 -0.014 0.562 1.000 0.667 O 0.916 7 residues pruned to eliminate duplicates Z: 9 9.114 1.887 0.566 0.528 0.875 0.625 N 1.211 5 residues pruned to eliminate duplicates Z: 6 7.898 2.194 0.550 0.550 0.800 0.600 CB 1.236 7 residues pruned to eliminate duplicates Z: 11 6.837 2.299 0.261 0.212 0.800 0.400 CB 1.309 11 residues pruned to eliminate duplicates Z: 11 7.490 2.310 0.455 0.267 0.700 0.500 CB 1.314 8 residues pruned to eliminate duplicates Z: 6 8.169 2.426 0.190 0.289 0.800 0.400 CB 2.005 6 residues pruned to eliminate duplicates Z: 8 7.819 2.385 0.482 0.283 1.000 0.286 CB 1.067 20 residues pruned to eliminate duplicates Z: 6 5.893 1.778 0.619 0.461 1.000 0.600 CA 0.952 Z: 17 9.509 2.158 0.347 0.406 0.750 0.562 CB 1.203 23 residues pruned to eliminate duplicates Z: 9 13.528 2.234 0.389 0.531 0.875 0.750 CB 1.708 9 residues pruned to eliminate duplicates Z: 12 9.000 1.787 0.274 0.516 0.909 0.364 CB 1.291 12 residues pruned to eliminate duplicates Z: 11 8.473 1.857 0.362 0.424 0.800 0.500 CB 1.432 11 residues pruned to eliminate duplicates Z: 10 10.791 1.854 0.431 0.474 0.889 0.556 CB 1.567 10 residues pruned to eliminate duplicates Z: 7 11.129 2.014 0.275 0.804 1.000 0.667 CB 1.357 15 residues pruned to eliminate duplicates Z: 11 8.335 1.881 0.380 0.486 0.700 0.400 CB 1.471 11 residues pruned to eliminate duplicates Z: 10 10.612 1.933 0.372 0.433 1.000 0.444 CB 1.429 9 residues pruned to eliminate duplicates Z: 10 8.677 1.865 0.168 0.597 0.778 0.333 CB 1.556 10 residues pruned to eliminate duplicates Z: 15 6.209 1.704 0.300 0.370 0.714 0.214 CB 1.205 15 residues pruned to eliminate duplicates Z: 10 8.386 1.818 0.426 0.454 0.778 0.333 CB 1.454 10 residues pruned to eliminate duplicates Z: 12 22.532 2.116 0.667 0.735 1.000 0.636 CB 1.559 9 residues pruned to eliminate duplicates Z: 11 18.859 2.037 0.563 0.765 0.900 0.700 N 1.645 11 residues pruned to eliminate duplicates Z: 15 16.503 2.121 0.605 0.496 0.786 0.286 CB 1.654 15 residues pruned to eliminate duplicates Z: 16 14.886 2.054 0.720 0.496 0.800 0.533 CB 1.366 16 residues pruned to eliminate duplicates Z: 15 19.697 2.149 0.749 0.560 0.786 0.357 CB 1.681 15 residues pruned to eliminate duplicates Z: 13 24.426 2.173 0.705 0.665 1.000 0.500 CB 1.633 13 residues pruned to eliminate duplicates Z: 14 16.665 2.068 0.698 0.540 0.846 0.615 CB 1.496 15 residues pruned to eliminate duplicates Z: 11 24.358 2.133 0.957 0.768 1.000 0.600 CB 1.456 11 residues pruned to eliminate duplicates Z: 9 26.164 2.332 1.013 0.790 0.875 0.750 N 1.745 11 residues pruned to eliminate duplicates Z: 16 24.588 2.060 0.841 0.766 1.000 0.600 CB 1.323 16 residues pruned to eliminate duplicates Z: 8 21.352 2.414 0.395 0.734 1.000 0.571 CB 1.942 8 residues pruned to eliminate duplicates Z: 10 22.292 2.202 0.976 0.642 1.000 0.556 CB 1.495 12 residues pruned to eliminate duplicates Z: 11 19.962 2.176 0.868 0.796 0.800 0.700 N 1.498 11 residues pruned to eliminate duplicates Z: 13 19.607 2.208 0.676 0.631 0.833 0.583 CB 1.623 13 residues pruned to eliminate duplicates Z: 7 7.448 1.967 0.781 0.545 0.833 0.667 CB 0.997 7 residues pruned to eliminate duplicates Z: 13 22.923 2.227 1.076 0.676 0.833 0.583 CB 1.461 13 residues pruned to eliminate duplicates Z: 9 15.956 2.208 0.446 0.846 1.000 0.875 CB 1.312 9 residues pruned to eliminate duplicates Z: 13 16.081 2.217 0.547 0.496 0.917 0.417 N 1.482 13 residues pruned to eliminate duplicates Z: 8 6.311 2.032 0.637 0.815 0.714 0.571 N 0.763 8 residues pruned to eliminate duplicates Z: 11 9.448 2.086 0.229 0.547 0.900 0.600 CB 1.236 11 residues pruned to eliminate duplicates Z: 8 9.152 2.077 0.401 0.636 0.857 0.857 N 1.221 8 residues pruned to eliminate duplicates Z: 8 7.577 1.809 0.984 0.411 0.857 0.429 CB 1.023 241 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 6 E: 9 F: 7 G: 7 H: 6 I: 9 J: 7 K: 7 L: 6 M: 9 N: 18 O: 28 P: 7 Q: 22 R: 9 S: 9 T: 19 U: 14 V: 9 W: 14 CC for partial structure against native data = 13.35 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.621, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.711, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.740, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.719, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.711, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.705, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.699, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.694, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3446 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 17.849 2.062 0.602 0.797 1.000 0.600 CB 1.317 B: 8 21.128 2.245 0.571 0.869 1.000 0.714 CB 1.653 8 residues pruned to eliminate duplicates C: 11 12.765 1.881 0.559 0.793 0.800 0.500 CB 1.331 D: 9 9.639 1.975 0.329 0.397 1.000 0.500 CA 1.448 E: 8 15.915 2.013 0.654 0.792 1.000 0.714 N 1.398 7 residues pruned to eliminate duplicates F: 6 10.927 2.111 0.737 0.651 1.000 0.800 CB 1.157 7 residues pruned to eliminate duplicates G: 11 16.219 2.062 0.690 0.677 0.900 0.500 N 1.389 11 residues pruned to eliminate duplicates H: 10 18.710 1.903 0.703 0.772 1.000 0.556 CB 1.513 I: 7 4.754 1.835 0.765 0.707 1.000 0.667 CB 0.496 J: 7 13.370 1.985 0.466 0.807 1.000 0.667 N 1.434 K: 7 7.389 1.937 0.279 0.885 1.000 1.000 CB 0.879 L: 10 4.167 2.237 0.404 0.485 0.778 0.333 CB 0.578 M: 9 9.180 1.946 0.734 0.455 0.875 0.750 CB 1.151 N: 7 7.891 1.730 0.118 0.745 1.000 0.333 CB 1.338 O: 11 12.067 1.956 0.246 0.891 1.000 0.900 CB 1.125 P: 8 8.485 1.926 0.651 0.600 0.714 0.429 CB 1.284 8 residues pruned to eliminate duplicates Q: 7 3.921 1.792 0.049 0.515 0.833 0.667 CB 1.006 R: 11 21.268 1.980 0.891 0.842 1.000 0.900 CB 1.339 11 residues pruned to eliminate duplicates S: 7 3.499 1.726 0.893 0.248 0.667 0.500 CB 0.877 T: 8 12.297 2.116 0.271 0.591 1.000 0.714 CA 1.585 18 residues pruned to eliminate duplicates U: 6 5.752 1.994 0.345 0.475 0.600 0.600 CB 1.639 V: 7 7.491 2.120 0.717 0.865 1.000 0.833 CB 0.615 W: 6 6.185 2.382 0.357 0.771 0.800 0.800 CB 0.841 8 1.940 1.944 0.349 0.287 0.429 0.429 CB 0.829 ? X: 6 6.830 1.901 0.768 0.412 0.800 0.400 CB 1.246 Y: 6 6.039 1.939 0.414 0.786 0.800 0.600 CB 0.958 Z: 8 17.794 1.945 0.879 0.883 1.000 0.714 CB 1.331 11 residues pruned to eliminate duplicates Z: 6 2.596 1.834 0.102 0.848 0.800 0.800 CB 0.533 Z: 6 7.517 1.857 0.386 0.862 1.000 0.800 CB 0.959 5 residues pruned to eliminate duplicates Z: 9 16.438 2.123 0.308 0.766 1.000 0.875 CB 1.653 9 residues pruned to eliminate duplicates Z: 8 7.560 1.692 0.298 0.566 0.857 0.286 N 1.424 Z: 6 5.200 1.921 0.049 0.462 0.800 0.600 CB 1.500 6 residues pruned to eliminate duplicates Z: 19 12.556 2.211 0.538 0.379 0.722 0.611 CB 1.371 10 residues pruned to eliminate duplicates Z: 13 17.708 1.919 0.753 0.772 0.917 0.583 CB 1.303 11 residues pruned to eliminate duplicates Z: 7 11.572 1.871 0.341 0.664 1.000 1.000 N 1.618 Z: 7 2.598 1.824 -0.087 0.412 0.667 0.500 CB 1.048 Z: 9 14.306 2.032 0.457 0.742 1.000 0.750 CB 1.376 9 residues pruned to eliminate duplicates Z: 6 3.839 2.214 0.090 0.323 0.800 0.600 CB 1.080 Z: 7 3.787 1.692 0.542 0.234 0.667 0.333 CB 1.212 Z: 10 8.913 2.047 0.492 0.528 0.889 0.444 CB 1.064 Z: 6 6.782 2.018 0.306 0.500 0.800 0.600 O 1.439 6 residues pruned to eliminate duplicates Z: 11 9.061 1.753 0.270 0.811 0.900 0.700 CB 1.091 10 residues pruned to eliminate duplicates Z: 7 8.566 1.897 0.121 0.848 1.000 0.833 CB 1.219 6 1.329 1.681 1.287 0.112 0.400 0.400 CB 0.632 ? Z: 14 11.046 2.288 0.732 0.417 0.692 0.615 CB 1.218 14 residues pruned to eliminate duplicates Z: 9 11.976 2.111 0.439 0.739 0.750 0.375 CB 1.500 9 residues pruned to eliminate duplicates Z: 7 2.541 1.752 0.348 0.243 0.833 0.500 CB 0.709 7 residues pruned to eliminate duplicates Z: 10 4.589 1.743 0.539 0.282 0.667 0.444 CB 1.094 Z: 8 3.986 1.545 0.192 0.586 0.857 0.571 CB 0.879 Z: 9 5.446 1.721 0.144 0.468 0.750 0.500 O 1.347 9 residues pruned to eliminate duplicates Z: 7 7.933 1.911 0.084 0.868 1.000 1.000 CB 1.142 7 residues pruned to eliminate duplicates Z: 12 11.258 1.845 0.371 0.730 0.818 0.727 CB 1.334 12 residues pruned to eliminate duplicates Z: 9 4.554 1.640 0.135 0.387 0.875 0.375 CB 1.115 Z: 6 2.805 1.686 0.041 0.321 1.000 0.400 CB 0.870 Z: 6 6.012 1.698 0.658 0.867 1.000 1.000 CB 0.698 6 residues pruned to eliminate duplicates Z: 11 7.583 1.524 0.502 0.796 1.000 0.900 CB 0.808 Z: 6 4.396 1.553 0.588 0.614 1.000 0.600 CB 0.716 Z: 10 17.445 2.066 0.391 0.902 1.000 1.000 CB 1.444 10 residues pruned to eliminate duplicates Z: 7 8.365 1.734 0.355 0.703 1.000 0.833 CB 1.209 7 residues pruned to eliminate duplicates Z: 10 8.802 1.877 0.495 0.867 1.000 0.556 CB 0.765 10 residues pruned to eliminate duplicates Z: 7 4.278 1.748 0.434 0.809 0.667 0.667 CB 0.799 Z: 7 11.598 1.594 0.640 0.836 1.000 0.667 CB 1.356 Z: 11 18.258 2.017 0.988 0.777 0.900 0.800 CB 1.252 11 residues pruned to eliminate duplicates Z: 6 5.049 1.796 0.825 0.662 0.800 0.800 N 0.741 Z: 6 2.319 1.795 -0.086 0.390 0.800 0.400 CB 0.887 6 residues pruned to eliminate duplicates Z: 7 6.039 1.798 0.616 0.631 0.667 0.500 N 1.125 7 residues pruned to eliminate duplicates Z: 8 2.642 1.579 0.050 0.268 0.714 0.571 CB 1.099 Z: 7 3.090 1.401 0.867 0.241 0.833 0.333 CB 0.781 Z: 7 6.397 1.926 -0.100 0.860 1.000 0.833 CB 1.108 7 residues pruned to eliminate duplicates Z: 7 5.858 2.099 0.298 0.508 0.667 0.333 CB 1.306 Z: 6 5.593 1.612 0.039 0.853 1.000 0.600 N 1.103 4 residues pruned to eliminate duplicates Z: 9 7.663 1.557 0.467 0.560 0.875 0.750 O 1.279 9 residues pruned to eliminate duplicates Z: 7 6.515 2.020 0.742 0.567 0.833 0.500 CB 0.850 Z: 6 4.722 1.696 0.642 0.267 0.800 0.400 O 1.236 6 1.940 1.287 0.449 0.273 0.800 0.600 N 0.752 ? Z: 8 2.513 1.286 0.020 0.471 1.000 0.714 CB 0.746 Z: 8 3.470 1.758 -0.114 0.382 0.857 0.286 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 4.655 1.347 0.553 0.755 1.000 0.600 CB 0.793 Z: 6 5.776 1.762 0.235 0.688 0.800 0.400 CB 1.249 Z: 7 8.342 2.254 0.156 0.488 1.000 0.500 CB 1.323 7 residues pruned to eliminate duplicates 10 1.856 1.439 0.525 0.164 0.556 0.333 CB 0.764 ? Z: 10 4.462 1.636 0.378 0.337 0.778 0.333 CB 1.013 9 residues pruned to eliminate duplicates Z: 7 4.699 1.695 0.412 0.306 0.833 0.500 CB 1.194 7 1.405 1.105 0.338 0.358 0.667 0.333 N 0.678 ? Z: 6 5.797 1.810 0.273 0.743 1.000 0.600 CB 0.905 6 residues pruned to eliminate duplicates Z: 10 4.428 1.487 0.871 0.284 0.556 0.333 O 1.218 Z: 8 8.953 2.282 0.627 0.612 0.857 0.714 CB 0.957 Z: 6 9.565 1.672 0.687 0.832 1.000 0.600 N 1.138 6 residues pruned to eliminate duplicates 6 1.971 1.528 -0.047 0.286 0.600 0.400 CB 1.283 ? Z: 13 3.709 1.467 0.521 0.299 0.833 0.167 CB 0.721 Z: 6 9.413 1.929 0.315 0.840 1.000 0.800 N 1.237 6 residues pruned to eliminate duplicates Z: 9 5.886 1.657 0.265 0.469 0.875 0.500 CB 1.171 Z: 6 5.410 1.446 0.156 0.811 1.000 1.000 CA 1.103 6 residues pruned to eliminate duplicates Z: 7 6.029 2.015 0.525 0.430 0.667 0.667 CB 1.293 Z: 11 5.537 1.449 0.177 0.468 0.900 0.700 CB 1.178 7 residues pruned to eliminate duplicates Z: 6 2.690 1.701 0.236 0.294 0.600 0.600 CB 1.201 Z: 6 3.483 2.032 -0.097 0.663 1.000 0.400 CB 0.730 Z: 13 5.328 1.589 0.573 0.161 0.917 0.250 N 1.016 7 residues pruned to eliminate duplicates Z: 6 4.876 1.971 0.529 0.514 1.000 0.800 CB 0.714 Z: 6 3.833 1.179 1.196 0.456 0.800 0.400 CA 0.866 Z: 6 2.994 1.405 0.464 0.292 0.800 0.600 CB 1.028 Z: 6 2.096 1.281 0.058 0.397 0.800 0.600 N 0.963 Z: 12 11.168 1.644 0.594 0.826 1.000 0.727 CB 0.969 11 residues pruned to eliminate duplicates Z: 6 3.598 1.479 0.679 0.644 0.800 0.600 CB 0.708 Z: 9 6.384 1.707 0.298 0.424 0.875 0.375 O 1.260 8 residues pruned to eliminate duplicates Z: 6 2.717 1.604 0.130 0.398 0.600 0.400 CB 1.245 Z: 6 3.060 1.689 0.152 0.239 0.600 0.200 N 1.587 Z: 6 3.072 1.337 0.846 0.383 0.600 0.600 O 1.050 Z: 6 2.770 1.352 0.458 0.287 0.800 0.200 C 0.997 Z: 8 5.591 1.314 0.158 0.745 1.000 0.571 C 1.115 6 1.636 1.431 0.958 0.469 0.400 0.400 N 0.674 ? Z: 6 3.939 1.459 0.399 0.529 1.000 0.200 CB 0.839 Z: 6 3.567 1.134 0.395 0.884 1.000 0.800 CB 0.728 Z: 6 3.061 1.652 -0.086 0.461 0.800 0.400 CB 1.179 Z: 6 2.709 1.329 0.131 0.447 1.000 0.600 CB 0.851 Z: 7 3.109 1.256 0.663 0.651 0.667 0.500 O 0.792 Z: 14 7.533 1.919 0.497 0.345 0.692 0.462 CB 1.243 14 residues pruned to eliminate duplicates Z: 9 3.120 1.582 0.401 0.379 0.750 0.500 CB 0.755 Z: 6 2.632 1.282 0.441 0.414 0.800 0.600 CB 0.871 Z: 8 4.119 1.767 0.204 0.393 0.714 0.714 CB 1.148 Z: 13 2.535 1.513 0.207 0.247 0.500 0.417 N 1.074 Z: 7 3.693 1.692 0.370 0.316 0.833 0.333 O 0.956 7 1.731 1.182 0.162 0.518 0.833 0.667 CB 0.607 ? Z: 9 4.760 1.613 0.390 0.389 0.875 0.375 N 0.964 9 residues pruned to eliminate duplicates Z: 6 2.758 1.337 0.700 0.297 0.600 0.400 CB 1.134 Z: 11 5.820 1.546 0.274 0.471 1.000 0.500 CB 0.963 10 residues pruned to eliminate duplicates Z: 6 7.318 1.770 0.225 0.652 1.000 0.800 CB 1.311 6 0.701 1.174 0.285 0.131 0.600 0.400 N 0.549 ? Using tripeptides from previous cycle as seeds Z: 6 4.655 1.966 0.090 0.568 0.600 0.600 N 1.517 6 residues pruned to eliminate duplicates Z: 7 5.762 1.894 0.109 0.484 0.833 0.333 CB 1.367 7 residues pruned to eliminate duplicates Z: 8 5.614 1.782 0.084 0.439 0.857 0.571 N 1.364 7 residues pruned to eliminate duplicates Z: 6 3.603 1.600 0.298 0.273 0.800 0.400 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 6.177 1.977 0.114 0.534 0.800 0.400 CB 1.517 6 residues pruned to eliminate duplicates Z: 6 4.855 1.641 0.054 0.692 0.800 0.200 O 1.316 Z: 8 5.102 1.570 0.280 0.508 0.857 0.571 N 1.111 5 residues pruned to eliminate duplicates Z: 6 5.333 1.653 0.220 0.458 1.000 0.600 O 1.235 Z: 7 4.571 1.940 -0.008 0.372 0.833 0.333 CB 1.335 7 residues pruned to eliminate duplicates Z: 6 3.027 1.597 -0.044 0.546 0.800 0.200 CB 1.059 Z: 9 5.312 1.687 0.188 0.559 0.750 0.375 CB 1.180 6 residues pruned to eliminate duplicates Z: 7 4.372 1.751 0.314 0.542 0.667 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 7 3.659 1.694 0.373 0.463 0.667 0.500 CB 1.000 7 residues pruned to eliminate duplicates Z: 8 5.251 1.740 0.105 0.537 0.857 0.429 CB 1.161 8 residues pruned to eliminate duplicates Z: 6 2.543 1.580 0.028 0.275 1.000 0.600 CB 0.903 Z: 6 3.721 1.435 0.277 0.441 1.000 0.600 CB 0.964 6 residues pruned to eliminate duplicates Z: 6 2.933 1.741 0.541 0.352 0.400 0.200 C 1.435 Z: 6 6.417 1.869 0.154 0.548 0.800 0.400 CB 1.587 6 residues pruned to eliminate duplicates Z: 7 10.251 1.667 0.447 0.856 1.000 1.000 N 1.280 7 residues pruned to eliminate duplicates Z: 7 3.378 1.521 0.561 0.509 0.667 0.500 CB 0.864 7 residues pruned to eliminate duplicates Z: 7 6.840 1.617 0.749 0.619 1.000 0.667 N 0.882 7 residues pruned to eliminate duplicates Z: 6 8.689 1.487 0.744 0.739 1.000 0.200 CB 1.209 6 residues pruned to eliminate duplicates Z: 8 5.369 1.752 0.334 0.480 0.714 0.429 N 1.240 5 residues pruned to eliminate duplicates Z: 6 2.324 1.448 -0.213 0.371 0.800 0.400 O 1.308 6 residues pruned to eliminate duplicates Z: 8 9.222 1.713 0.626 0.359 1.000 0.571 N 1.457 9 residues pruned to eliminate duplicates Z: 6 3.330 1.126 0.527 0.722 1.000 0.400 CB 0.709 Z: 6 5.511 1.346 1.116 0.804 1.000 0.400 CB 0.664 5 residues pruned to eliminate duplicates Z: 8 6.380 1.415 0.587 0.714 1.000 0.714 CB 0.884 6 residues pruned to eliminate duplicates Z: 7 7.471 1.473 0.831 0.806 1.000 0.667 CB 0.866 8 residues pruned to eliminate duplicates Z: 11 6.593 1.952 0.196 0.304 0.700 0.400 CB 1.588 Z: 13 17.583 1.964 0.655 0.793 0.833 0.500 N 1.449 9 residues pruned to eliminate duplicates Z: 15 21.157 1.976 0.899 0.795 0.857 0.714 CB 1.357 15 residues pruned to eliminate duplicates Z: 15 16.276 1.959 0.620 0.802 0.857 0.643 CB 1.228 15 residues pruned to eliminate duplicates Z: 6 5.244 1.946 0.694 0.496 0.800 0.400 N 0.893 6 residues pruned to eliminate duplicates Z: 7 5.733 2.015 0.824 0.544 0.667 0.667 N 0.915 Z: 12 21.712 1.993 0.773 0.880 1.000 0.727 CB 1.342 19 residues pruned to eliminate duplicates Z: 11 16.737 1.977 0.638 0.812 1.000 0.700 CB 1.246 11 residues pruned to eliminate duplicates Z: 11 17.925 2.004 0.918 0.786 0.900 0.800 CB 1.274 11 residues pruned to eliminate duplicates Z: 11 15.093 2.079 0.956 0.716 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 10 6.860 1.759 0.881 0.394 0.556 0.333 CB 1.391 10 residues pruned to eliminate duplicates Z: 9 9.560 1.910 0.333 0.512 0.875 0.500 CA 1.500 7 residues pruned to eliminate duplicates Z: 7 8.167 1.674 0.573 0.492 0.833 0.167 CA 1.532 7 residues pruned to eliminate duplicates Z: 10 9.278 1.715 0.353 0.657 0.889 0.444 CB 1.296 10 residues pruned to eliminate duplicates Z: 16 8.516 1.799 0.371 0.383 0.800 0.333 CB 1.261 17 residues pruned to eliminate duplicates Z: 15 7.953 1.769 0.197 0.726 0.857 0.643 CB 0.956 15 residues pruned to eliminate duplicates Z: 11 5.591 1.773 0.352 0.370 0.800 0.100 N 1.060 11 residues pruned to eliminate duplicates Z: 8 4.504 1.722 0.100 0.517 1.000 0.429 N 0.883 8 residues pruned to eliminate duplicates Z: 13 6.952 1.643 0.184 0.511 0.917 0.417 CB 1.113 13 residues pruned to eliminate duplicates Z: 15 7.531 1.669 0.105 0.555 1.000 0.643 CB 1.034 15 residues pruned to eliminate duplicates Z: 12 4.060 1.586 0.529 0.306 0.636 0.455 CB 0.984 Z: 10 8.767 1.617 0.440 0.677 0.889 0.444 N 1.199 7 residues pruned to eliminate duplicates Z: 8 7.767 1.799 0.430 0.702 0.714 0.286 N 1.330 8 residues pruned to eliminate duplicates Z: 16 10.892 1.809 0.423 0.454 0.867 0.400 CB 1.322 30 residues pruned to eliminate duplicates Z: 9 8.737 1.759 0.673 0.684 0.750 0.375 N 1.182 9 residues pruned to eliminate duplicates Z: 16 9.938 1.890 0.468 0.321 0.800 0.333 N 1.408 16 residues pruned to eliminate duplicates Z: 15 6.129 1.827 0.298 0.188 0.857 0.143 CB 1.172 15 residues pruned to eliminate duplicates Z: 7 3.838 1.704 0.150 0.460 0.833 0.333 CB 0.999 Z: 7 4.451 1.400 0.385 0.538 0.833 0.333 O 1.083 14 residues pruned to eliminate duplicates Z: 7 5.065 1.420 0.417 0.520 0.833 0.667 O 1.209 Z: 8 8.469 1.965 0.127 0.852 1.000 0.857 CB 1.069 8 residues pruned to eliminate duplicates Z: 6 9.762 2.137 0.447 0.877 1.000 0.800 CB 1.025 8 residues pruned to eliminate duplicates Z: 6 10.218 2.180 0.194 0.859 1.000 0.800 CB 1.291 6 residues pruned to eliminate duplicates Z: 10 9.159 1.794 0.469 0.594 1.000 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 8 9.152 1.798 0.392 0.867 1.000 0.857 CB 1.011 8 residues pruned to eliminate duplicates Z: 11 9.976 2.072 0.704 0.501 0.900 0.500 CB 0.991 10 residues pruned to eliminate duplicates Z: 6 3.912 1.860 0.877 0.244 0.600 0.400 CA 1.123 6 residues pruned to eliminate duplicates Z: 15 14.365 2.417 0.513 0.464 0.857 0.643 CB 1.271 15 residues pruned to eliminate duplicates Z: 11 9.885 2.144 0.842 0.477 0.800 0.600 CB 1.013 11 residues pruned to eliminate duplicates Z: 14 10.278 2.440 0.334 0.503 0.846 0.615 CB 1.032 14 residues pruned to eliminate duplicates Z: 16 12.804 2.314 0.624 0.466 0.800 0.467 CB 1.139 16 residues pruned to eliminate duplicates Z: 19 13.254 2.136 0.634 0.385 0.778 0.444 CB 1.300 19 residues pruned to eliminate duplicates Z: 12 9.025 2.372 0.457 0.401 0.727 0.455 CB 1.202 12 residues pruned to eliminate duplicates Z: 12 9.532 2.414 0.430 0.436 0.727 0.455 CB 1.224 12 residues pruned to eliminate duplicates Z: 10 7.552 2.143 0.153 0.651 0.889 0.556 CB 0.995 Z: 7 10.824 2.101 0.254 0.645 1.000 0.667 CB 1.466 Z: 7 7.949 1.995 0.888 0.533 0.833 0.500 CB 1.001 8 residues pruned to eliminate duplicates Z: 7 9.796 1.756 0.451 0.800 1.000 0.833 CB 1.207 7 residues pruned to eliminate duplicates Z: 17 17.291 2.275 0.519 0.516 0.875 0.562 CB 1.407 17 residues pruned to eliminate duplicates Z: 8 7.583 1.863 1.096 0.630 0.857 0.429 CB 0.758 8 residues pruned to eliminate duplicates 6 1.156 1.584 0.340 0.482 0.600 0.600 CB 0.413 ? Z: 6 8.791 1.763 0.876 0.461 1.000 0.400 CA 1.236 6 residues pruned to eliminate duplicates Z: 17 5.447 2.193 0.552 0.196 0.562 0.312 CB 1.023 17 residues pruned to eliminate duplicates Z: 8 4.449 1.503 0.165 0.518 0.857 0.571 N 1.100 Z: 7 4.061 1.496 0.871 0.776 0.667 0.500 CB 0.696 Z: 6 9.293 1.563 0.848 0.764 1.000 0.600 CB 1.139 7 residues pruned to eliminate duplicates Z: 7 4.198 1.574 0.302 0.437 1.000 0.333 N 0.893 Z: 6 4.735 2.301 0.128 0.361 0.800 0.600 CB 1.185 Z: 9 6.104 2.350 0.183 0.254 0.625 0.625 CB 1.649 6 residues pruned to eliminate duplicates Z: 10 8.739 2.229 0.345 0.274 0.778 0.222 CB 1.615 10 residues pruned to eliminate duplicates Z: 8 8.400 2.099 0.355 0.393 1.000 0.429 CB 1.249 14 residues pruned to eliminate duplicates Z: 7 2.848 2.168 -0.114 0.280 0.833 0.333 CB 0.931 7 residues pruned to eliminate duplicates Z: 6 3.099 2.320 0.138 0.209 1.000 0.400 CB 0.741 6 residues pruned to eliminate duplicates Z: 12 3.489 2.045 0.143 0.129 0.727 0.273 CB 0.984 12 residues pruned to eliminate duplicates Z: 8 5.298 2.256 0.245 0.215 0.714 0.571 CB 1.396 11 residues pruned to eliminate duplicates Z: 11 5.053 1.648 0.517 0.474 0.700 0.200 O 0.938 Z: 7 7.385 1.641 1.007 0.373 0.833 0.333 N 1.258 12 residues pruned to eliminate duplicates Z: 9 8.802 1.674 0.478 0.578 0.875 0.250 CB 1.334 8 residues pruned to eliminate duplicates Z: 8 10.544 1.635 0.434 0.852 1.000 0.571 O 1.258 8 residues pruned to eliminate duplicates Z: 7 9.884 1.690 0.551 0.883 1.000 0.667 O 1.114 9 residues pruned to eliminate duplicates Z: 7 11.679 1.737 0.757 0.734 1.000 0.667 N 1.266 6 residues pruned to eliminate duplicates Z: 8 8.343 1.640 0.574 0.629 0.857 0.571 CB 1.262 8 residues pruned to eliminate duplicates Z: 7 7.213 1.936 0.544 0.414 0.833 0.333 CB 1.292 7 residues pruned to eliminate duplicates Z: 7 6.748 1.874 0.621 0.445 0.667 0.333 CB 1.439 7 residues pruned to eliminate duplicates Z: 6 10.865 1.995 0.363 0.673 1.000 0.400 N 1.524 6 residues pruned to eliminate duplicates Z: 11 23.922 2.130 0.955 0.684 0.900 0.600 N 1.705 11 residues pruned to eliminate duplicates Z: 10 27.989 2.198 0.982 0.733 1.000 0.556 N 1.737 10 residues pruned to eliminate duplicates Z: 11 24.255 2.086 0.857 0.757 0.900 0.900 CB 1.750 11 residues pruned to eliminate duplicates Z: 14 15.820 1.963 0.949 0.512 0.769 0.385 N 1.473 14 residues pruned to eliminate duplicates Z: 14 14.594 2.015 0.789 0.482 0.846 0.231 N 1.352 14 residues pruned to eliminate duplicates Z: 12 17.406 2.007 0.769 0.595 0.909 0.636 N 1.485 12 residues pruned to eliminate duplicates Z: 9 24.693 2.274 0.882 0.738 1.000 0.625 CB 1.649 9 residues pruned to eliminate duplicates Z: 13 12.999 2.118 0.692 0.488 0.750 0.250 CB 1.413 13 residues pruned to eliminate duplicates Z: 12 19.712 2.129 0.663 0.770 1.000 0.545 CB 1.323 7 residues pruned to eliminate duplicates Z: 9 12.247 2.041 1.027 0.411 0.750 0.250 N 1.532 9 residues pruned to eliminate duplicates Z: 17 15.082 1.991 0.774 0.455 0.812 0.500 CB 1.376 28 residues pruned to eliminate duplicates Z: 12 16.384 2.165 0.729 0.728 0.818 0.364 N 1.314 12 residues pruned to eliminate duplicates Z: 14 16.023 2.061 0.698 0.578 0.769 0.308 CB 1.531 14 residues pruned to eliminate duplicates Z: 12 10.034 1.950 0.776 0.583 0.818 0.636 N 0.986 12 residues pruned to eliminate duplicates Z: 6 11.237 2.190 0.717 0.545 0.800 0.800 CB 1.599 6 residues pruned to eliminate duplicates Z: 9 9.908 1.937 0.425 0.724 1.000 0.750 CB 1.037 9 residues pruned to eliminate duplicates Z: 9 9.395 2.062 0.585 0.768 0.750 0.625 CB 1.069 9 residues pruned to eliminate duplicates Z: 12 11.511 1.943 0.724 0.628 0.727 0.545 CB 1.263 12 residues pruned to eliminate duplicates Z: 10 9.031 1.835 0.787 0.696 0.778 0.333 CB 0.987 10 residues pruned to eliminate duplicates 225 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 9 E: 6 F: 6 G: 11 H: 9 I: 6 J: 6 K: 6 L: 6 M: 8 N: 8 O: 15 P: 16 Q: 7 R: 22 S: 6 T: 7 U: 13 V: 8 W: 11 X: 15 CC for partial structure against native data = 12.60 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.579, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.667, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.695, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.682, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.679, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3439 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 638 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.907 1.903 0.386 0.770 0.909 0.727 CB 1.277 B: 11 17.091 2.108 0.530 0.808 0.900 0.800 CB 1.424 12 residues pruned to eliminate duplicates C: 7 5.684 2.005 0.337 0.554 0.833 0.500 CB 0.986 D: 10 19.387 2.283 0.262 0.848 1.000 0.778 CB 1.664 11 residues pruned to eliminate duplicates E: 6 6.682 2.082 0.435 0.347 0.800 0.200 O 1.477 F: 7 7.723 1.970 0.433 0.559 0.833 0.500 CB 1.266 5 residues pruned to eliminate duplicates G: 7 7.424 1.798 0.220 0.829 0.833 0.500 CB 1.247 H: 7 9.422 1.860 0.357 0.768 0.833 0.500 N 1.442 7 residues pruned to eliminate duplicates I: 7 8.587 1.961 0.707 0.578 1.000 0.667 CB 0.972 J: 9 18.536 2.032 0.866 0.866 1.000 0.625 CB 1.265 9 residues pruned to eliminate duplicates K: 11 18.889 2.244 0.370 0.795 1.000 0.600 CB 1.500 11 residues pruned to eliminate duplicates L: 6 10.909 2.151 0.236 0.726 1.000 0.800 N 1.497 M: 10 12.153 1.815 0.431 0.907 1.000 0.889 N 1.108 N: 16 12.536 2.189 0.413 0.452 0.867 0.400 CB 1.269 7 residues pruned to eliminate duplicates O: 7 7.221 1.904 0.077 0.672 0.833 0.333 CB 1.473 8 residues pruned to eliminate duplicates P: 12 4.812 1.758 0.454 0.363 0.636 0.455 N 1.033 Q: 17 12.375 2.121 0.314 0.541 0.750 0.625 CB 1.421 17 residues pruned to eliminate duplicates R: 10 4.899 2.145 0.552 0.222 0.556 0.444 CB 1.223 8 residues pruned to eliminate duplicates S: 12 8.682 1.930 0.690 0.260 0.818 0.455 CB 1.290 T: 8 5.634 1.783 0.263 0.419 0.857 0.571 N 1.200 7 residues pruned to eliminate duplicates U: 11 17.531 2.221 0.519 0.798 1.000 0.700 CB 1.267 11 residues pruned to eliminate duplicates V: 6 7.812 1.944 0.454 0.774 1.000 0.800 CB 0.971 6 1.906 1.811 0.171 0.393 0.600 0.400 CB 0.750 ? W: 8 3.794 1.531 0.384 0.402 0.714 0.286 N 1.051 X: 8 6.492 1.541 1.450 0.861 1.000 0.714 CB 0.478 Y: 6 12.237 1.970 0.233 0.857 1.000 0.800 CA 1.661 6 residues pruned to eliminate duplicates Z: 6 4.491 1.608 0.619 0.423 0.800 0.600 CB 1.045 Z: 11 23.861 1.963 0.610 0.902 1.000 0.800 N 1.703 11 residues pruned to eliminate duplicates Z: 7 4.225 1.791 -0.170 0.781 1.000 0.667 CB 0.906 6 residues pruned to eliminate duplicates Z: 9 17.071 2.041 1.059 0.687 0.875 0.375 N 1.383 Z: 9 4.633 1.750 0.303 0.402 0.750 0.750 CB 1.061 Z: 6 5.847 1.767 0.093 0.808 1.000 0.600 CB 1.035 Z: 11 20.185 2.123 0.738 0.759 0.900 0.600 CB 1.527 10 residues pruned to eliminate duplicates Z: 11 21.182 2.096 0.818 0.847 0.900 0.800 CB 1.450 10 residues pruned to eliminate duplicates Z: 6 8.127 1.799 0.265 0.835 1.000 0.800 CB 1.196 Z: 13 9.715 1.931 0.340 0.778 0.833 0.750 CB 1.018 Z: 7 2.119 1.450 0.170 0.815 0.667 0.667 CB 0.582 Z: 10 5.707 1.711 0.280 0.324 0.889 0.667 N 1.187 Z: 7 5.302 1.942 0.410 0.537 0.667 0.500 CB 1.143 Z: 6 4.681 1.727 0.514 0.324 0.800 0.600 O 1.215 Z: 10 5.086 1.883 0.196 0.333 0.778 0.444 CB 1.162 Z: 6 3.217 1.988 0.582 0.285 0.600 0.400 CB 0.971 Z: 6 8.519 1.730 0.315 0.809 1.000 0.400 CB 1.279 6 residues pruned to eliminate duplicates Z: 6 15.236 1.972 0.541 0.859 1.000 1.000 N 1.651 10 residues pruned to eliminate duplicates Z: 8 4.713 1.701 0.355 0.591 0.571 0.571 CB 1.240 Z: 11 23.833 2.280 0.664 0.782 1.000 0.700 CB 1.549 12 residues pruned to eliminate duplicates Z: 6 6.621 2.163 0.536 0.687 0.800 0.400 CB 0.938 6 residues pruned to eliminate duplicates Z: 9 18.310 2.169 0.396 0.848 0.875 0.750 N 1.812 9 residues pruned to eliminate duplicates Z: 6 3.680 2.031 -0.125 0.538 0.800 0.600 CB 1.115 Z: 6 11.670 1.908 0.810 0.720 1.000 0.600 CB 1.239 7 residues pruned to eliminate duplicates Z: 9 8.591 2.207 0.631 0.523 0.750 0.500 CB 1.100 Z: 8 9.415 1.749 0.285 0.756 1.000 0.571 N 1.260 Z: 7 2.910 1.446 0.154 0.402 0.833 0.500 CA 0.948 Z: 6 4.746 1.622 0.251 0.731 0.800 0.400 CA 1.062 Z: 9 6.115 1.971 0.254 0.355 0.750 0.375 CB 1.364 Z: 10 7.530 1.847 0.537 0.642 0.667 0.333 CB 1.162 Z: 7 2.668 1.858 0.072 0.481 0.500 0.500 CB 1.114 6 residues pruned to eliminate duplicates Z: 9 6.207 1.649 0.708 0.851 0.875 0.750 CB 0.660 10 residues pruned to eliminate duplicates Z: 6 3.496 1.383 0.326 0.456 0.800 0.600 O 1.115 Z: 6 5.008 1.787 0.315 0.517 1.000 0.800 CB 0.936 5 residues pruned to eliminate duplicates Z: 7 3.557 1.893 0.295 0.599 0.833 0.667 CB 0.647 7 residues pruned to eliminate duplicates Z: 9 4.517 1.583 0.965 0.318 0.625 0.375 CB 1.004 Z: 8 3.642 1.564 0.555 0.124 0.857 0.143 CB 1.058 Z: 15 7.913 2.107 0.449 0.422 0.714 0.500 CB 1.052 15 residues pruned to eliminate duplicates Z: 7 2.878 1.975 0.144 0.410 0.500 0.333 N 1.142 7 residues pruned to eliminate duplicates Z: 6 9.527 1.663 0.526 0.789 1.000 0.600 CB 1.302 Z: 9 7.971 1.897 0.053 0.550 0.875 0.500 CB 1.536 Z: 7 7.185 1.693 0.196 0.704 0.833 0.667 CB 1.445 7 residues pruned to eliminate duplicates Z: 13 7.740 2.108 0.796 0.294 0.583 0.417 CB 1.274 13 residues pruned to eliminate duplicates Z: 9 4.114 1.763 -0.033 0.462 1.000 0.625 CB 0.887 7 residues pruned to eliminate duplicates Z: 6 3.527 1.804 0.254 0.319 0.800 0.400 N 1.064 Z: 6 3.667 1.629 -0.034 0.485 0.800 0.800 N 1.322 6 residues pruned to eliminate duplicates Z: 11 16.169 2.175 0.888 0.709 1.000 0.400 CB 1.030 11 residues pruned to eliminate duplicates Z: 8 2.674 1.289 0.372 0.274 0.714 0.286 N 1.034 Z: 6 4.778 1.810 0.349 0.448 0.800 0.600 CB 1.154 Z: 6 4.200 1.464 0.657 0.310 0.800 0.600 N 1.195 Z: 8 6.410 1.859 0.250 0.422 0.857 0.429 CB 1.319 9 residues pruned to eliminate duplicates Z: 8 7.917 2.268 0.489 0.317 0.714 0.429 N 1.519 9 residues pruned to eliminate duplicates Z: 6 4.136 1.640 0.806 0.342 0.600 0.400 CB 1.236 Z: 6 9.244 1.663 0.789 0.718 1.000 0.600 N 1.140 Z: 9 3.369 1.742 -0.001 0.331 0.750 0.500 CB 1.098 9 residues pruned to eliminate duplicates Z: 6 2.010 1.266 0.867 0.283 0.600 0.400 CA 0.809 Z: 6 2.461 1.870 0.162 0.436 0.600 0.600 CB 0.901 Z: 9 9.060 1.711 0.413 0.803 0.750 0.750 CA 1.355 Z: 7 4.005 1.236 0.332 0.837 1.000 0.667 CB 0.743 9 1.899 1.504 0.367 0.315 0.500 0.250 O 0.801 ? Z: 6 7.473 1.553 0.772 0.826 1.000 0.600 CA 0.916 6 residues pruned to eliminate duplicates Z: 9 4.010 1.651 0.151 0.292 0.750 0.500 N 1.256 Z: 9 6.847 1.679 0.185 0.623 1.000 0.500 CB 1.083 Z: 7 2.386 1.540 0.698 0.273 0.500 0.333 N 0.964 6 1.557 1.761 0.141 0.189 0.600 0.200 CB 0.838 ? Z: 9 5.272 1.910 0.252 0.375 0.875 0.375 CB 1.018 9 residues pruned to eliminate duplicates Z: 7 4.669 1.467 0.571 0.524 0.833 0.333 CB 0.969 Z: 9 10.342 1.465 0.805 0.889 1.000 0.750 CB 0.996 Z: 6 6.228 1.680 0.316 0.685 0.800 0.600 N 1.329 6 residues pruned to eliminate duplicates Z: 7 6.788 1.706 0.617 0.580 0.833 0.667 CB 1.116 8 1.684 1.397 0.186 0.306 0.714 0.571 CB 0.667 ? Z: 9 4.737 1.718 0.270 0.303 0.750 0.625 CB 1.275 Z: 7 2.111 1.491 0.358 0.330 0.667 0.500 CB 0.769 Z: 7 2.888 1.781 0.080 0.362 0.833 0.667 CB 0.853 Z: 9 5.132 1.842 0.220 0.460 0.750 0.375 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 3.255 1.582 0.983 0.350 0.833 0.500 N 0.598 Z: 6 3.811 2.130 0.168 0.438 0.800 0.800 CB 0.913 Z: 10 16.547 2.232 0.493 0.804 0.889 0.778 CB 1.428 10 residues pruned to eliminate duplicates Z: 6 2.290 1.330 0.329 0.107 0.800 0.400 O 1.193 Z: 12 8.372 2.007 0.247 0.453 0.727 0.273 CB 1.455 9 residues pruned to eliminate duplicates Z: 7 3.431 1.595 0.253 0.241 0.833 0.500 CB 1.134 6 1.164 0.904 0.344 0.420 1.000 0.600 CB 0.466 ? Z: 6 3.543 1.841 -0.030 0.597 0.800 0.600 CB 1.012 Z: 9 10.171 1.865 0.593 0.488 0.875 0.500 CB 1.400 10 residues pruned to eliminate duplicates Z: 6 2.262 1.674 0.622 0.293 0.600 0.400 CB 0.784 Z: 7 2.384 1.336 0.443 0.339 0.833 0.667 CB 0.722 Z: 9 3.618 1.333 0.251 0.320 1.000 0.625 CB 0.935 Z: 6 2.923 1.590 0.642 0.277 0.800 0.400 N 0.806 Z: 7 5.526 1.680 0.306 0.616 0.667 0.500 N 1.383 Z: 8 7.888 1.498 0.714 0.793 0.857 0.714 O 1.048 Z: 6 3.919 1.429 0.665 0.422 0.800 0.600 N 0.999 Z: 6 4.884 1.335 0.451 0.582 1.000 0.400 CA 1.042 Z: 9 3.215 1.430 0.754 0.147 0.625 0.500 CB 1.121 Z: 6 2.284 1.611 0.374 0.293 0.600 0.400 O 0.970 Z: 8 4.584 1.481 0.133 0.424 1.000 0.571 CB 1.118 Z: 15 9.978 1.927 0.653 0.411 0.857 0.571 CB 1.072 13 residues pruned to eliminate duplicates Z: 11 5.587 1.564 0.500 0.434 0.800 0.200 CB 1.007 Z: 7 3.408 1.508 0.379 0.572 0.833 0.500 CB 0.749 Z: 7 3.479 1.777 0.109 0.367 0.833 0.500 CB 0.997 Z: 8 2.846 1.752 -0.004 0.402 0.857 0.714 CB 0.797 9 residues pruned to eliminate duplicates Z: 7 2.131 1.381 -0.109 0.274 0.833 0.667 N 1.096 Z: 6 2.798 1.260 0.150 0.731 1.000 0.600 N 0.701 Z: 11 4.673 1.791 0.126 0.401 0.700 0.500 CB 1.161 Using tripeptides from previous cycle as seeds Z: 7 10.903 1.738 0.629 0.829 1.000 1.000 N 1.184 6 residues pruned to eliminate duplicates Z: 6 8.633 1.639 0.595 0.793 1.000 0.800 N 1.142 6 residues pruned to eliminate duplicates Z: 7 8.668 1.682 0.600 0.731 1.000 0.333 N 1.068 7 residues pruned to eliminate duplicates Z: 8 6.771 1.646 0.770 0.702 0.857 0.571 CB 0.852 8 residues pruned to eliminate duplicates Z: 8 3.982 1.837 0.114 0.359 0.714 0.143 CB 1.198 5 residues pruned to eliminate duplicates Z: 6 3.787 1.617 0.171 0.349 1.000 0.400 CB 1.054 6 residues pruned to eliminate duplicates Z: 6 3.835 1.947 -0.012 0.360 1.000 0.400 CB 1.037 6 residues pruned to eliminate duplicates Z: 9 2.948 1.646 0.177 0.282 0.875 0.250 CB 0.787 9 residues pruned to eliminate duplicates Z: 10 2.857 1.586 0.463 0.262 0.667 0.444 CB 0.808 10 residues pruned to eliminate duplicates Z: 7 6.581 1.910 0.028 0.660 0.833 0.667 N 1.415 Z: 6 8.175 1.917 0.169 0.591 1.000 0.400 CB 1.494 6 residues pruned to eliminate duplicates Z: 6 9.156 2.007 0.388 0.638 0.800 0.600 CB 1.614 13 residues pruned to eliminate duplicates Z: 7 5.640 1.970 0.177 0.548 0.667 0.667 CB 1.422 Z: 14 7.028 1.705 0.146 0.404 0.846 0.538 CB 1.305 Z: 6 5.852 1.360 1.241 0.473 1.000 0.800 N 0.882 7 residues pruned to eliminate duplicates Z: 6 2.123 1.813 -0.098 0.277 0.800 0.200 CB 0.935 6 1.318 1.654 0.039 0.219 0.400 0.200 O 1.193 ? Z: 6 5.486 1.648 0.807 0.320 0.800 0.000 CB 1.256 Z: 7 4.517 1.809 -0.108 0.535 0.833 0.167 N 1.326 Z: 7 6.937 1.753 0.513 0.492 0.833 0.500 CB 1.291 7 residues pruned to eliminate duplicates Z: 6 2.437 1.484 0.102 0.591 1.000 0.400 CB 0.611 6 residues pruned to eliminate duplicates Z: 7 8.753 1.850 0.431 0.533 0.833 0.667 N 1.569 7 residues pruned to eliminate duplicates Z: 8 9.428 1.841 0.685 0.442 0.857 0.714 N 1.422 8 residues pruned to eliminate duplicates Z: 7 6.118 1.929 0.151 0.365 0.833 0.667 O 1.561 7 residues pruned to eliminate duplicates Z: 7 6.447 1.867 0.245 0.382 0.833 0.667 N 1.540 Z: 9 9.219 1.518 1.065 0.773 0.750 0.625 N 1.089 9 residues pruned to eliminate duplicates Z: 9 10.418 1.618 0.806 0.722 1.000 0.625 CB 1.032 9 residues pruned to eliminate duplicates Z: 9 11.711 1.701 0.742 0.744 1.000 0.500 CB 1.123 9 residues pruned to eliminate duplicates Z: 8 8.150 1.461 0.475 0.784 1.000 0.714 CB 1.114 8 residues pruned to eliminate duplicates Z: 8 7.619 1.794 0.745 0.489 0.857 0.429 CB 1.085 8 residues pruned to eliminate duplicates Z: 6 7.882 2.065 0.625 0.451 0.800 0.200 CA 1.382 20 residues pruned to eliminate duplicates Z: 12 14.821 1.804 0.567 0.864 0.909 0.818 CA 1.274 9 residues pruned to eliminate duplicates Z: 14 13.836 1.830 0.541 0.767 0.846 0.615 CB 1.270 15 residues pruned to eliminate duplicates Z: 12 9.667 1.743 0.374 0.724 0.727 0.455 N 1.367 12 residues pruned to eliminate duplicates Z: 6 2.611 1.904 0.728 0.421 0.600 0.400 N 0.642 6 residues pruned to eliminate duplicates Z: 8 5.232 1.935 0.435 0.345 0.714 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 13 9.686 1.685 0.840 0.507 0.833 0.583 CB 1.074 13 residues pruned to eliminate duplicates Z: 10 11.157 1.859 0.463 0.743 0.889 0.778 CB 1.238 10 residues pruned to eliminate duplicates Z: 9 13.046 1.986 0.256 0.854 1.000 0.750 CB 1.366 8 residues pruned to eliminate duplicates Z: 11 9.229 1.876 0.442 0.741 1.000 0.600 CB 0.870 11 residues pruned to eliminate duplicates Z: 6 4.243 1.572 0.955 0.433 0.600 0.400 CB 1.103 Z: 8 14.749 1.976 0.791 0.858 1.000 1.000 CB 1.160 Z: 6 7.836 1.655 0.360 0.693 1.000 0.600 N 1.305 Z: 7 8.120 2.029 0.326 0.508 0.833 0.167 CA 1.466 5 residues pruned to eliminate duplicates Z: 12 6.866 2.041 0.064 0.358 0.909 0.455 CB 1.223 8 residues pruned to eliminate duplicates Z: 10 10.398 2.125 0.363 0.462 0.778 0.444 N 1.600 11 residues pruned to eliminate duplicates Z: 8 4.961 1.958 0.277 0.375 0.714 0.429 N 1.199 8 residues pruned to eliminate duplicates Z: 9 5.521 1.883 0.429 0.513 0.625 0.500 N 1.146 7 residues pruned to eliminate duplicates Z: 10 6.743 1.880 0.444 0.580 0.667 0.333 CB 1.150 25 residues pruned to eliminate duplicates Z: 9 14.250 1.707 0.958 0.832 0.875 0.625 N 1.294 7 residues pruned to eliminate duplicates Z: 12 6.145 1.929 0.491 0.219 0.818 0.273 CB 1.094 12 residues pruned to eliminate duplicates Z: 12 6.505 1.774 0.238 0.440 0.818 0.273 N 1.161 12 residues pruned to eliminate duplicates Z: 17 7.135 1.774 0.425 0.295 0.688 0.375 CB 1.292 14 residues pruned to eliminate duplicates Z: 9 7.991 1.717 0.339 0.646 0.750 0.375 N 1.430 9 residues pruned to eliminate duplicates Z: 8 3.473 1.686 0.347 0.137 0.714 0.286 CB 1.272 Z: 8 3.660 1.530 0.187 0.402 0.714 0.571 CB 1.181 Z: 7 5.998 1.807 0.353 0.324 0.833 0.333 CA 1.459 8 residues pruned to eliminate duplicates Z: 6 2.238 1.558 0.154 0.298 0.600 0.200 O 1.164 6 residues pruned to eliminate duplicates Z: 7 5.329 1.704 0.368 0.350 1.000 0.167 N 1.098 7 residues pruned to eliminate duplicates Z: 6 3.460 1.527 0.302 0.549 0.600 0.400 O 1.236 7 residues pruned to eliminate duplicates Z: 6 4.386 1.953 0.829 0.212 0.600 0.400 CA 1.286 6 residues pruned to eliminate duplicates Z: 19 11.414 2.199 0.507 0.405 0.778 0.444 CB 1.154 19 residues pruned to eliminate duplicates Z: 15 10.186 2.206 0.343 0.486 0.786 0.571 CB 1.186 15 residues pruned to eliminate duplicates Z: 19 10.197 2.267 0.296 0.462 0.778 0.389 CB 1.093 19 residues pruned to eliminate duplicates Z: 22 11.726 2.153 0.488 0.377 0.762 0.476 CB 1.195 30 residues pruned to eliminate duplicates Z: 15 10.090 2.184 0.288 0.510 0.857 0.429 CB 1.107 15 residues pruned to eliminate duplicates Z: 19 12.209 2.212 0.522 0.466 0.778 0.500 CB 1.137 19 residues pruned to eliminate duplicates Z: 17 12.900 2.293 0.257 0.458 0.875 0.500 CB 1.335 17 residues pruned to eliminate duplicates Z: 21 12.952 2.053 0.398 0.488 0.800 0.450 CB 1.276 21 residues pruned to eliminate duplicates Z: 23 16.036 2.118 0.564 0.501 0.818 0.545 CB 1.261 30 residues pruned to eliminate duplicates Z: 6 6.860 2.137 0.376 0.363 0.800 0.600 O 1.511 6 residues pruned to eliminate duplicates Z: 15 11.744 2.343 0.208 0.468 0.786 0.571 CB 1.458 15 residues pruned to eliminate duplicates Z: 10 5.503 1.953 0.213 0.532 0.667 0.667 CB 1.126 10 residues pruned to eliminate duplicates Z: 25 13.897 2.009 0.466 0.513 0.792 0.583 CB 1.201 25 residues pruned to eliminate duplicates Z: 6 4.970 1.721 0.358 0.593 0.600 0.400 CB 1.450 6 residues pruned to eliminate duplicates Z: 7 4.410 1.598 0.213 0.805 0.667 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 6.745 2.194 0.354 0.323 0.833 0.167 CB 1.351 7 residues pruned to eliminate duplicates Z: 18 8.163 2.201 0.358 0.407 0.824 0.471 CB 0.887 18 residues pruned to eliminate duplicates Z: 6 9.295 1.840 0.164 0.719 1.000 1.000 CA 1.592 Z: 6 8.364 1.844 -0.006 0.807 1.000 0.800 CA 1.563 6 residues pruned to eliminate duplicates Z: 7 6.749 1.579 0.597 0.737 1.000 0.667 CB 0.884 7 residues pruned to eliminate duplicates Z: 7 7.311 1.545 0.908 0.670 1.000 0.500 CB 0.865 7 residues pruned to eliminate duplicates Z: 7 2.900 1.490 0.528 0.262 0.667 0.000 N 1.024 Z: 7 6.021 1.691 0.177 0.432 1.000 0.333 O 1.325 6 residues pruned to eliminate duplicates Z: 6 4.368 1.610 0.275 0.381 1.000 0.600 O 1.080 6 residues pruned to eliminate duplicates Z: 15 3.782 1.563 0.311 0.271 0.571 0.357 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 10.635 1.926 0.853 0.679 1.000 0.600 N 1.130 8 residues pruned to eliminate duplicates Z: 6 6.835 1.918 0.579 0.670 0.800 0.200 N 1.078 5 residues pruned to eliminate duplicates Z: 6 6.903 2.038 0.375 0.567 0.800 0.600 N 1.290 6 residues pruned to eliminate duplicates Z: 6 6.532 2.121 0.629 0.468 0.600 0.200 CB 1.455 6 residues pruned to eliminate duplicates Z: 9 7.845 2.018 0.604 0.431 0.750 0.375 CB 1.228 Z: 10 5.533 1.953 0.390 0.331 0.667 0.444 CB 1.226 33 residues pruned to eliminate duplicates Z: 12 6.947 2.097 0.280 0.271 0.818 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 7 9.007 2.174 0.412 0.518 0.833 0.667 CB 1.411 Z: 8 15.741 2.217 0.736 0.500 1.000 0.429 CB 1.546 16 residues pruned to eliminate duplicates Z: 6 13.860 2.071 0.455 0.830 1.000 1.000 O 1.547 7 residues pruned to eliminate duplicates Z: 8 16.554 1.970 0.502 0.859 1.000 1.000 CB 1.555 6 residues pruned to eliminate duplicates Z: 7 14.115 1.899 0.921 0.749 0.833 0.833 O 1.517 8 residues pruned to eliminate duplicates Z: 6 15.496 2.199 0.782 0.746 0.800 0.800 CB 1.775 6 residues pruned to eliminate duplicates Z: 6 12.670 2.199 0.609 0.483 1.000 1.000 N 1.629 Z: 7 11.761 2.020 0.401 0.693 1.000 0.500 N 1.422 13 residues pruned to eliminate duplicates Z: 14 17.986 2.142 0.719 0.537 0.846 0.462 CB 1.543 22 residues pruned to eliminate duplicates Z: 12 19.224 2.125 0.802 0.683 0.818 0.545 CB 1.564 12 residues pruned to eliminate duplicates Z: 14 18.021 2.072 0.572 0.507 1.000 0.462 N 1.525 14 residues pruned to eliminate duplicates Z: 10 19.064 2.318 0.703 0.626 0.889 0.778 CB 1.608 10 residues pruned to eliminate duplicates Z: 13 18.796 2.159 0.919 0.505 0.917 0.333 CB 1.422 13 residues pruned to eliminate duplicates Z: 11 20.890 2.233 0.979 0.592 0.900 0.600 CB 1.521 12 residues pruned to eliminate duplicates Z: 10 25.984 2.295 0.826 0.806 1.000 0.556 CB 1.583 11 residues pruned to eliminate duplicates Z: 10 29.018 2.360 0.792 0.850 1.000 1.000 CB 1.694 10 residues pruned to eliminate duplicates Z: 9 9.910 2.306 0.601 0.333 0.750 0.250 CB 1.519 13 residues pruned to eliminate duplicates Z: 9 10.220 1.985 0.824 0.616 0.750 0.500 CB 1.192 9 residues pruned to eliminate duplicates Z: 6 11.884 2.340 0.339 0.396 1.000 0.400 CB 1.893 6 residues pruned to eliminate duplicates Z: 9 11.917 2.046 0.531 0.506 1.000 0.375 N 1.337 9 residues pruned to eliminate duplicates Z: 13 14.428 2.071 0.752 0.559 0.917 0.417 N 1.183 21 residues pruned to eliminate duplicates Z: 15 14.881 1.891 0.634 0.717 0.857 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 13 10.920 2.063 0.511 0.469 0.833 0.417 N 1.253 13 residues pruned to eliminate duplicates Z: 13 11.274 2.095 0.474 0.549 0.833 0.500 CB 1.205 13 residues pruned to eliminate duplicates Z: 14 11.719 2.114 0.545 0.587 0.692 0.308 N 1.323 14 residues pruned to eliminate duplicates Z: 11 14.724 2.052 0.829 0.665 0.900 0.300 CB 1.183 11 residues pruned to eliminate duplicates Z: 14 12.472 2.102 0.513 0.472 0.769 0.308 N 1.456 14 residues pruned to eliminate duplicates Z: 9 15.587 2.130 0.823 0.706 1.000 0.375 N 1.177 9 residues pruned to eliminate duplicates Z: 8 12.331 2.089 0.686 0.768 1.000 0.571 N 1.044 8 residues pruned to eliminate duplicates 230 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 8 E: 9 F: 7 G: 9 H: 6 I: 6 J: 7 K: 10 L: 6 M: 6 N: 7 O: 9 P: 14 Q: 19 R: 23 S: 6 T: 13 U: 8 V: 7 W: 12 X: 16 CC for partial structure against native data = 12.93 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.575, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.662, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.685, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.668, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3417 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 633 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.265 2.065 0.029 0.249 0.800 0.600 CB 1.497 B: 9 8.689 2.132 0.448 0.471 0.875 0.375 CB 1.171 6 residues pruned to eliminate duplicates C: 11 7.967 1.841 0.455 0.318 0.900 0.500 CB 1.278 D: 10 24.298 2.206 0.591 0.807 1.000 0.778 CB 1.765 E: 11 24.186 2.134 0.679 0.859 1.000 0.900 CB 1.570 10 residues pruned to eliminate duplicates F: 6 8.657 2.352 -0.067 0.680 0.800 0.600 CA 1.869 6 residues pruned to eliminate duplicates G: 7 13.382 2.052 0.308 0.807 1.000 0.833 CB 1.557 H: 6 6.929 2.073 0.200 0.721 0.800 0.800 CB 1.276 I: 7 15.700 2.377 0.222 0.693 1.000 1.000 CB 1.850 9 residues pruned to eliminate duplicates J: 12 9.128 1.964 0.549 0.683 0.727 0.545 N 1.051 K: 6 10.128 2.090 0.301 0.856 0.800 0.800 CB 1.536 6 residues pruned to eliminate duplicates L: 9 10.808 2.237 0.376 0.453 1.000 0.500 CB 1.302 7 residues pruned to eliminate duplicates M: 6 6.835 2.070 0.540 0.652 1.000 0.600 CB 0.832 6 residues pruned to eliminate duplicates N: 8 12.352 1.986 0.507 0.795 1.000 0.714 CB 1.205 12 residues pruned to eliminate duplicates O: 9 14.993 2.060 0.468 0.819 1.000 0.625 CB 1.330 9 residues pruned to eliminate duplicates P: 7 5.127 1.668 0.473 0.656 0.833 0.333 CB 0.884 Q: 7 10.977 2.207 0.247 0.610 0.833 0.500 CA 1.759 10 residues pruned to eliminate duplicates R: 8 10.242 1.880 0.344 0.811 0.857 0.714 CB 1.363 8 residues pruned to eliminate duplicates S: 6 12.976 2.081 0.862 0.669 1.000 0.600 CB 1.281 T: 9 7.223 1.987 0.275 0.765 0.875 0.875 CB 0.911 U: 10 18.452 2.174 0.194 0.900 1.000 1.000 CB 1.692 10 residues pruned to eliminate duplicates V: 11 17.701 1.971 0.623 0.795 1.000 0.700 CB 1.351 11 residues pruned to eliminate duplicates W: 11 14.090 2.038 0.415 0.766 0.900 0.400 N 1.356 11 residues pruned to eliminate duplicates X: 7 5.561 1.760 0.283 0.741 0.833 0.833 CB 0.972 Y: 15 13.180 1.877 0.544 0.702 0.857 0.500 CB 1.180 Z: 11 20.193 2.031 1.179 0.730 0.800 0.600 CB 1.467 11 residues pruned to eliminate duplicates Z: 17 9.462 2.099 0.317 0.521 0.812 0.688 CB 1.032 6 residues pruned to eliminate duplicates Z: 7 10.496 1.956 0.563 0.753 1.000 0.500 CB 1.118 7 residues pruned to eliminate duplicates Z: 6 5.782 1.751 0.357 0.587 0.800 0.800 N 1.252 Z: 7 6.892 1.936 -0.169 0.536 1.000 0.667 N 1.689 Z: 10 27.515 2.194 0.880 0.839 1.000 1.000 CB 1.660 10 residues pruned to eliminate duplicates Z: 11 7.017 2.287 0.334 0.409 0.700 0.600 CB 1.143 11 residues pruned to eliminate duplicates Z: 6 10.748 2.043 0.920 0.597 1.000 0.400 CB 1.118 Z: 11 6.231 1.679 0.636 0.842 1.000 0.600 CB 0.535 Z: 6 6.346 1.818 0.769 0.463 1.000 0.400 CB 0.917 Z: 9 10.945 1.987 0.450 0.782 0.875 0.500 CB 1.198 Z: 7 11.286 2.087 0.844 0.650 0.833 0.667 N 1.249 7 residues pruned to eliminate duplicates Z: 6 9.678 1.781 0.350 0.702 1.000 0.600 N 1.498 Z: 8 7.003 1.836 1.144 0.803 0.857 0.714 CB 0.602 7 residues pruned to eliminate duplicates Z: 10 5.376 1.705 0.225 0.462 0.667 0.667 CB 1.337 Z: 7 4.078 1.256 0.058 0.794 1.000 0.500 CA 0.968 Z: 6 5.073 1.814 0.097 0.690 0.800 0.800 N 1.197 6 residues pruned to eliminate duplicates Z: 6 3.158 1.697 -0.044 0.565 0.800 0.600 CB 1.022 Z: 7 12.535 2.215 0.313 0.611 0.833 0.667 CB 1.901 6 residues pruned to eliminate duplicates Z: 9 5.418 1.953 -0.113 0.611 0.875 0.625 CB 1.137 Z: 9 7.052 1.960 0.467 0.374 0.750 0.500 N 1.323 Z: 6 3.592 1.804 0.083 0.391 0.800 0.600 O 1.153 Z: 6 4.637 1.649 0.022 0.648 1.000 0.400 CB 1.072 Z: 6 11.946 1.873 0.578 0.770 1.000 1.000 O 1.422 7 residues pruned to eliminate duplicates Z: 7 6.123 1.593 0.067 0.795 1.000 0.667 CB 1.135 Z: 7 4.285 1.751 0.300 0.380 1.000 0.667 CB 0.873 Z: 10 5.171 1.846 -0.005 0.711 0.889 0.667 CB 0.872 4 residues pruned to eliminate duplicates Z: 7 4.022 1.480 0.258 0.733 0.833 0.333 CB 0.858 7 residues pruned to eliminate duplicates Z: 13 18.934 1.878 0.593 0.860 0.917 0.750 CA 1.465 9 residues pruned to eliminate duplicates Z: 8 9.876 1.928 0.270 0.807 1.000 1.000 CB 1.166 8 residues pruned to eliminate duplicates Z: 7 8.481 1.920 0.489 0.864 0.833 0.333 CB 1.065 7 residues pruned to eliminate duplicates 6 1.847 1.506 0.368 0.512 0.600 0.600 CB 0.660 ? Z: 7 12.870 1.727 0.710 0.861 1.000 0.833 CA 1.308 Z: 11 17.350 1.839 0.797 0.629 1.000 0.900 CB 1.470 10 residues pruned to eliminate duplicates Z: 6 4.104 2.207 -0.043 0.718 1.000 0.600 CB 0.714 Z: 8 2.480 1.655 -0.114 0.250 0.714 0.286 O 1.194 6 residues pruned to eliminate duplicates Z: 8 6.631 1.587 0.199 0.680 1.000 0.571 CB 1.117 10 residues pruned to eliminate duplicates Z: 7 4.053 1.630 0.486 0.211 0.833 0.500 CB 1.153 Z: 8 7.193 2.028 0.104 0.413 1.000 0.429 N 1.330 7 residues pruned to eliminate duplicates Z: 11 10.536 1.789 0.285 0.567 1.000 0.500 CB 1.358 11 residues pruned to eliminate duplicates Z: 6 4.080 1.772 -0.046 0.522 1.000 0.600 CB 1.055 Z: 9 9.711 1.782 0.716 0.608 1.000 0.500 CB 1.013 Z: 6 10.103 2.054 0.445 0.673 1.000 0.800 CB 1.298 6 residues pruned to eliminate duplicates Z: 11 4.402 2.164 0.182 0.432 0.700 0.500 CB 0.834 11 residues pruned to eliminate duplicates Z: 6 7.053 1.959 0.227 0.514 0.800 0.800 O 1.617 Z: 6 5.828 1.487 0.478 0.670 1.000 0.600 CB 1.014 Z: 6 3.212 1.250 1.051 0.669 0.600 0.400 CA 0.799 Z: 6 4.298 1.562 0.732 0.778 0.800 0.600 CB 0.695 Z: 6 4.578 1.753 0.646 0.524 0.600 0.600 CB 1.155 Z: 6 5.431 1.854 0.132 0.386 1.000 0.800 CB 1.307 6 1.609 1.102 1.232 0.501 0.400 0.400 O 0.731 ? Z: 6 5.542 1.582 0.343 0.746 1.000 0.800 N 0.936 Z: 6 12.327 2.005 0.423 0.822 1.000 0.800 N 1.462 6 residues pruned to eliminate duplicates Z: 6 6.505 1.540 0.693 0.630 1.000 0.600 CB 0.988 5 residues pruned to eliminate duplicates Z: 9 6.749 1.958 0.125 0.438 0.875 0.500 CB 1.320 Z: 6 3.087 1.534 -0.116 0.391 1.000 0.400 CB 1.143 Z: 7 6.469 1.938 0.531 0.420 0.667 0.333 CB 1.452 7 residues pruned to eliminate duplicates Z: 10 12.576 2.109 0.513 0.598 1.000 0.444 CB 1.196 6 residues pruned to eliminate duplicates 6 1.915 1.360 0.266 0.293 0.600 0.600 O 1.046 ? 6 1.683 1.629 0.390 0.123 0.600 0.200 CB 0.888 ? Z: 10 2.635 1.181 0.297 0.349 0.778 0.444 N 0.868 Z: 11 18.959 1.961 0.863 0.767 0.900 0.800 CB 1.439 11 residues pruned to eliminate duplicates Z: 6 4.975 1.770 0.016 0.731 1.000 0.800 CB 1.005 6 residues pruned to eliminate duplicates Z: 8 9.864 1.801 0.342 0.713 1.000 0.714 CB 1.272 7 residues pruned to eliminate duplicates Z: 6 8.006 1.535 0.575 0.695 1.000 0.600 N 1.239 5 residues pruned to eliminate duplicates Z: 8 4.756 1.770 0.260 0.424 0.857 0.429 N 1.018 9 residues pruned to eliminate duplicates Z: 10 2.902 1.725 0.265 0.210 0.556 0.222 CB 1.123 Z: 9 4.967 1.790 0.057 0.469 0.875 0.625 CB 1.095 8 residues pruned to eliminate duplicates Z: 6 2.028 1.453 0.721 0.285 0.400 0.400 O 1.154 Z: 8 3.016 1.635 0.042 0.162 1.000 0.571 N 1.011 Z: 7 3.786 1.877 0.326 0.277 0.833 0.500 CB 0.958 Z: 10 3.025 1.584 -0.112 0.283 0.778 0.333 O 1.178 Z: 10 5.950 1.886 0.351 0.369 0.778 0.444 CB 1.152 10 residues pruned to eliminate duplicates Z: 7 3.035 1.679 0.360 0.245 0.667 0.500 O 1.092 Z: 6 2.225 1.426 0.361 0.100 0.800 0.400 CB 1.068 Z: 6 4.089 1.546 0.184 0.432 1.000 0.600 CB 1.071 Z: 17 8.427 2.155 0.200 0.309 0.812 0.438 CB 1.238 16 residues pruned to eliminate duplicates Z: 7 7.067 1.762 0.536 0.724 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 6 3.102 1.174 0.634 0.295 1.000 0.600 CB 0.910 Z: 6 5.384 2.241 0.557 0.620 0.800 0.600 CB 0.770 6 residues pruned to eliminate duplicates Z: 6 8.405 1.934 0.539 0.848 1.000 1.000 CB 0.937 Z: 7 10.831 2.086 0.344 0.595 1.000 0.667 CA 1.440 7 residues pruned to eliminate duplicates Z: 7 2.719 1.615 -0.039 0.417 1.000 0.500 CB 0.780 Z: 7 5.958 1.899 0.860 0.353 0.667 0.500 CB 1.211 Z: 7 2.205 1.226 0.475 0.438 0.667 0.500 CB 0.796 Z: 6 3.327 1.424 0.428 0.573 0.800 0.600 CB 0.853 Z: 8 3.517 1.634 -0.194 0.524 0.714 0.714 CB 1.380 8 residues pruned to eliminate duplicates Z: 7 5.505 1.642 0.300 0.578 0.833 0.333 O 1.172 7 residues pruned to eliminate duplicates Z: 7 2.917 1.370 0.146 0.248 1.000 0.667 N 1.014 3 residues pruned to eliminate duplicates Z: 7 2.785 1.480 0.220 0.297 1.000 0.500 CB 0.790 Z: 6 2.785 1.306 0.452 0.290 0.800 0.400 N 1.039 Z: 6 2.594 1.651 0.041 0.366 0.800 0.400 CB 0.975 Z: 10 3.080 1.694 0.426 0.258 0.778 0.556 CB 0.720 10 residues pruned to eliminate duplicates Z: 17 4.528 1.548 0.542 0.271 0.688 0.312 CB 0.895 9 residues pruned to eliminate duplicates Z: 10 5.129 1.338 0.743 0.431 0.778 0.444 N 1.013 Z: 10 9.532 1.827 0.330 0.533 0.889 0.556 O 1.425 10 residues pruned to eliminate duplicates Z: 6 2.040 1.298 0.463 0.486 0.600 0.400 CB 0.812 6 1.794 1.464 0.156 0.360 0.600 0.400 CB 0.919 ? Z: 8 4.629 1.720 0.232 0.327 0.857 0.429 CB 1.164 Z: 7 5.213 1.891 0.201 0.655 0.667 0.333 N 1.217 7 residues pruned to eliminate duplicates Z: 6 2.042 1.393 -0.207 0.580 0.800 0.800 CB 0.957 Z: 8 7.067 2.012 0.415 0.496 1.000 0.714 CB 0.942 8 residues pruned to eliminate duplicates Z: 6 4.507 1.418 0.079 0.583 1.000 0.600 O 1.217 Z: 8 2.529 1.432 0.884 0.286 0.571 0.286 CB 0.788 Z: 6 5.268 1.693 0.511 0.441 0.800 0.600 CA 1.223 Using tripeptides from previous cycle as seeds Z: 7 16.532 2.048 0.623 0.804 1.000 0.667 CB 1.556 6 residues pruned to eliminate duplicates Z: 7 15.370 1.790 0.756 0.859 1.000 0.667 CB 1.468 7 residues pruned to eliminate duplicates Z: 9 11.023 1.844 0.281 0.694 1.000 0.375 CB 1.382 9 residues pruned to eliminate duplicates Z: 9 8.401 1.750 0.239 0.654 1.000 0.750 CB 1.187 9 residues pruned to eliminate duplicates Z: 8 9.165 1.873 0.264 0.670 1.000 0.714 CB 1.251 8 residues pruned to eliminate duplicates Z: 10 10.598 1.643 0.755 0.619 0.889 0.556 N 1.232 10 residues pruned to eliminate duplicates Z: 13 3.511 1.766 0.171 0.157 0.667 0.250 CB 1.118 7 residues pruned to eliminate duplicates Z: 6 3.950 1.479 0.145 0.548 1.000 0.800 O 0.996 Z: 6 3.632 1.299 0.364 0.548 1.000 0.800 CB 0.874 5 residues pruned to eliminate duplicates Z: 6 3.855 1.388 0.361 0.379 1.000 0.400 N 1.038 Z: 6 7.260 1.710 0.481 0.602 1.000 0.400 N 1.164 5 residues pruned to eliminate duplicates Z: 8 4.828 1.349 0.507 0.658 1.000 0.429 N 0.775 7 residues pruned to eliminate duplicates Z: 7 6.159 1.346 0.349 0.722 1.000 0.500 CA 1.133 7 residues pruned to eliminate duplicates Z: 7 5.761 1.453 0.930 0.637 0.833 0.667 N 0.885 7 residues pruned to eliminate duplicates Z: 6 6.721 1.598 1.048 0.695 0.800 0.600 N 0.961 6 residues pruned to eliminate duplicates Z: 6 7.480 1.458 1.066 0.817 1.000 0.600 N 0.844 6 residues pruned to eliminate duplicates Z: 10 4.838 1.419 0.570 0.520 0.778 0.333 N 0.913 10 residues pruned to eliminate duplicates Z: 7 8.907 1.677 0.691 0.627 1.000 0.500 N 1.137 6 residues pruned to eliminate duplicates Z: 7 4.693 1.093 0.809 0.513 1.000 0.500 CA 0.956 Z: 6 5.387 1.530 0.358 0.493 1.000 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 7 5.490 1.633 0.241 0.489 0.833 0.333 O 1.341 Z: 7 4.626 1.380 0.852 0.432 0.833 0.333 O 0.952 Z: 9 4.699 1.531 0.173 0.572 0.750 0.375 O 1.151 Z: 6 4.538 1.931 -0.312 0.671 1.000 0.400 CB 1.305 6 residues pruned to eliminate duplicates Z: 6 5.827 1.989 0.105 0.576 0.800 0.400 CB 1.377 9 residues pruned to eliminate duplicates Z: 8 6.986 1.749 0.339 0.599 0.857 0.571 CB 1.198 6 residues pruned to eliminate duplicates Z: 8 8.017 1.693 0.923 0.474 0.714 0.571 N 1.338 6 residues pruned to eliminate duplicates Z: 8 11.410 1.739 0.902 0.687 1.000 0.429 CB 1.098 8 residues pruned to eliminate duplicates Z: 7 12.932 2.022 1.103 0.676 0.833 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 4.148 1.770 1.148 0.591 0.600 0.400 CB 0.745 6 residues pruned to eliminate duplicates Z: 8 6.809 1.815 0.508 0.362 0.857 0.714 CB 1.273 8 residues pruned to eliminate duplicates Z: 7 14.805 2.044 0.930 0.688 1.000 0.500 CB 1.290 7 residues pruned to eliminate duplicates Z: 12 11.316 1.832 0.188 0.856 1.000 0.727 CB 1.156 12 residues pruned to eliminate duplicates Z: 12 13.073 1.840 0.566 0.595 0.818 0.818 N 1.527 Z: 11 11.356 1.872 0.737 0.600 0.800 0.700 N 1.255 11 residues pruned to eliminate duplicates Z: 14 15.048 1.825 0.453 0.698 0.923 0.615 CB 1.423 25 residues pruned to eliminate duplicates Z: 10 13.352 1.960 0.517 0.800 0.889 0.889 CB 1.296 10 residues pruned to eliminate duplicates Z: 11 12.146 2.023 0.443 0.667 0.900 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 10 10.025 1.933 0.180 0.679 0.889 0.556 N 1.398 10 residues pruned to eliminate duplicates Z: 9 19.364 2.168 0.581 0.826 1.000 0.750 CB 1.507 9 residues pruned to eliminate duplicates Z: 11 15.037 1.902 0.663 0.750 0.900 0.600 N 1.336 11 residues pruned to eliminate duplicates Z: 10 14.425 1.986 0.613 0.744 0.889 0.556 N 1.358 10 residues pruned to eliminate duplicates Z: 11 13.671 2.032 0.560 0.690 0.900 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 8 9.724 2.020 0.578 0.594 0.714 0.429 N 1.475 14 residues pruned to eliminate duplicates Z: 7 8.896 1.818 0.670 0.719 1.000 0.167 CB 0.982 7 residues pruned to eliminate duplicates Z: 12 8.489 1.973 0.162 0.445 0.909 0.364 CB 1.299 19 residues pruned to eliminate duplicates Z: 8 7.391 1.893 0.563 0.492 0.857 0.429 N 1.111 8 residues pruned to eliminate duplicates Z: 14 8.056 1.973 0.102 0.479 0.846 0.308 CB 1.241 13 residues pruned to eliminate duplicates Z: 8 10.437 2.033 0.247 0.456 1.000 0.571 CA 1.628 15 residues pruned to eliminate duplicates Z: 13 8.588 1.881 0.331 0.576 0.750 0.250 CB 1.227 13 residues pruned to eliminate duplicates Z: 10 4.780 1.750 0.495 0.508 0.889 0.222 CB 0.680 7 residues pruned to eliminate duplicates Z: 9 7.022 2.037 0.580 0.600 0.750 0.375 CB 0.935 10 residues pruned to eliminate duplicates Z: 11 10.746 1.613 0.628 0.660 0.900 0.300 CB 1.240 8 residues pruned to eliminate duplicates Z: 6 13.490 1.939 0.814 0.743 1.000 0.600 N 1.380 7 residues pruned to eliminate duplicates Z: 7 13.550 1.800 0.722 0.673 1.000 0.667 N 1.520 7 residues pruned to eliminate duplicates Z: 8 12.272 1.967 0.550 0.586 1.000 0.714 CB 1.400 7 residues pruned to eliminate duplicates Z: 10 11.660 1.838 0.497 0.587 0.889 0.667 CB 1.463 10 residues pruned to eliminate duplicates Z: 16 11.756 2.182 0.441 0.544 0.867 0.600 CB 1.068 18 residues pruned to eliminate duplicates Z: 6 4.275 1.775 0.792 0.425 0.800 0.400 CA 0.812 6 residues pruned to eliminate duplicates Z: 14 10.324 2.372 0.323 0.455 0.846 0.538 CB 1.130 14 residues pruned to eliminate duplicates Z: 9 7.385 2.211 0.690 0.353 0.625 0.375 CB 1.310 9 residues pruned to eliminate duplicates Z: 15 8.166 2.301 0.167 0.448 0.714 0.571 CB 1.200 15 residues pruned to eliminate duplicates Z: 21 12.615 2.144 0.433 0.452 0.750 0.400 CB 1.286 14 residues pruned to eliminate duplicates Z: 9 4.532 1.532 0.319 0.620 0.875 0.625 CB 0.809 Z: 6 5.019 1.875 0.646 0.334 0.800 0.400 N 1.090 5 residues pruned to eliminate duplicates Z: 6 15.274 2.347 0.620 0.537 1.000 0.600 CB 1.734 6 residues pruned to eliminate duplicates Z: 16 10.909 2.265 0.400 0.484 0.733 0.467 CB 1.232 16 residues pruned to eliminate duplicates Z: 12 5.959 2.136 0.377 0.481 0.636 0.545 CB 0.978 12 residues pruned to eliminate duplicates Z: 21 14.314 2.171 0.413 0.499 0.850 0.500 CB 1.229 32 residues pruned to eliminate duplicates Z: 12 10.807 1.689 0.742 0.581 0.909 0.364 CB 1.127 12 residues pruned to eliminate duplicates Z: 6 3.285 1.716 0.485 0.778 0.600 0.200 CB 0.752 6 residues pruned to eliminate duplicates Z: 6 3.718 1.855 0.368 0.434 0.600 0.200 N 1.170 6 residues pruned to eliminate duplicates Z: 6 3.397 1.759 0.290 0.242 0.800 0.000 CB 1.128 6 residues pruned to eliminate duplicates Z: 6 7.065 2.035 0.038 0.660 0.800 0.400 CB 1.612 5 residues pruned to eliminate duplicates Z: 7 5.070 1.677 -0.074 0.810 1.000 0.833 CB 1.017 7 residues pruned to eliminate duplicates Z: 6 11.214 1.978 0.629 0.577 1.000 0.600 N 1.444 Z: 6 10.967 1.937 0.648 0.550 1.000 0.600 N 1.463 6 residues pruned to eliminate duplicates Z: 8 8.781 1.704 0.360 0.559 1.000 0.714 N 1.353 6 residues pruned to eliminate duplicates Z: 6 6.978 1.891 0.285 0.462 1.000 0.400 CB 1.334 6 residues pruned to eliminate duplicates Z: 8 11.014 2.413 0.493 0.466 0.714 0.286 CA 1.675 8 residues pruned to eliminate duplicates Z: 6 8.961 2.242 0.324 0.462 0.800 0.600 CB 1.753 6 residues pruned to eliminate duplicates Z: 9 14.149 2.292 0.515 0.469 0.875 0.500 CA 1.699 9 residues pruned to eliminate duplicates Z: 10 7.150 2.095 0.408 0.336 0.889 0.444 CB 1.087 10 residues pruned to eliminate duplicates Z: 9 15.229 2.230 0.535 0.469 1.000 0.750 CB 1.623 8 residues pruned to eliminate duplicates Z: 6 3.382 1.552 0.854 0.237 0.800 0.200 CA 0.892 6 residues pruned to eliminate duplicates Z: 7 14.164 2.101 0.490 0.574 1.000 0.667 N 1.719 7 residues pruned to eliminate duplicates Z: 6 20.225 2.234 0.771 0.883 1.000 0.600 CB 1.654 8 residues pruned to eliminate duplicates Z: 7 7.469 2.073 0.234 0.560 0.833 0.500 CB 1.349 7 residues pruned to eliminate duplicates Z: 7 6.299 2.023 0.190 0.678 0.833 0.333 CB 1.088 7 residues pruned to eliminate duplicates Z: 7 11.959 2.040 0.395 0.704 1.000 0.333 CB 1.426 6 residues pruned to eliminate duplicates Z: 12 27.943 2.222 0.874 0.670 1.000 0.364 N 1.730 11 residues pruned to eliminate duplicates Z: 8 6.441 1.801 0.642 0.354 0.714 0.286 N 1.350 8 residues pruned to eliminate duplicates Z: 10 19.138 2.136 0.918 0.758 0.778 0.667 CB 1.592 11 residues pruned to eliminate duplicates Z: 11 16.946 1.992 0.529 0.759 0.900 0.600 N 1.552 11 residues pruned to eliminate duplicates Z: 14 15.177 2.040 0.752 0.527 0.846 0.462 CB 1.356 14 residues pruned to eliminate duplicates Z: 12 14.214 2.108 0.493 0.590 0.909 0.364 CB 1.374 12 residues pruned to eliminate duplicates Z: 14 14.594 2.010 0.619 0.466 0.923 0.308 N 1.395 14 residues pruned to eliminate duplicates Z: 14 14.893 1.963 0.807 0.546 0.846 0.462 CB 1.315 14 residues pruned to eliminate duplicates Z: 13 14.316 2.041 0.556 0.514 0.917 0.500 CB 1.401 13 residues pruned to eliminate duplicates Z: 20 16.704 1.924 0.524 0.533 0.895 0.526 CB 1.414 20 residues pruned to eliminate duplicates Z: 8 10.018 2.172 0.509 0.375 0.857 0.429 CB 1.541 Z: 12 7.831 1.714 0.636 0.504 0.909 0.455 CB 0.923 19 residues pruned to eliminate duplicates Z: 13 9.674 1.956 0.554 0.308 0.750 0.417 CB 1.517 13 residues pruned to eliminate duplicates Z: 9 10.121 2.164 0.319 0.471 0.875 0.375 CB 1.476 9 residues pruned to eliminate duplicates Z: 12 9.558 2.145 0.536 0.434 0.727 0.182 CB 1.287 12 residues pruned to eliminate duplicates Z: 12 7.013 2.087 0.498 0.605 0.727 0.455 N 0.841 12 residues pruned to eliminate duplicates Z: 12 14.048 2.091 0.813 0.553 0.909 0.455 N 1.167 21 residues pruned to eliminate duplicates Z: 12 15.263 2.035 0.596 0.655 0.909 0.364 N 1.349 15 residues pruned to eliminate duplicates Z: 13 12.001 1.749 0.662 0.819 0.917 0.583 N 0.986 13 residues pruned to eliminate duplicates Z: 11 6.672 1.959 0.497 0.405 0.700 0.200 N 1.136 11 residues pruned to eliminate duplicates Z: 13 18.015 2.236 0.638 0.443 0.917 0.333 CB 1.642 13 residues pruned to eliminate duplicates Z: 13 10.192 1.931 0.476 0.462 0.917 0.333 CB 1.171 6 residues pruned to eliminate duplicates Z: 7 8.896 2.054 0.698 0.753 1.000 0.500 CB 0.831 7 residues pruned to eliminate duplicates Z: 14 10.415 2.026 0.533 0.513 0.769 0.385 CB 1.193 26 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 9 F: 6 G: 8 H: 8 I: 6 J: 10 K: 6 L: 8 M: 7 N: 9 O: 8 P: 7 Q: 7 R: 8 S: 8 T: 15 U: 16 V: 23 W: 7 X: 8 Y: 8 Z: 7 Z: 11 Z: 14 CC for partial structure against native data = 13.85 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.564, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.691, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.678, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.659, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3417 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.876 1.873 0.437 0.858 1.000 0.700 N 1.460 B: 9 25.611 2.432 0.579 0.831 1.000 0.875 CB 1.771 11 residues pruned to eliminate duplicates C: 7 9.311 2.112 0.242 0.628 0.833 0.500 CB 1.542 D: 9 22.600 2.318 0.620 0.809 1.000 0.875 CB 1.626 9 residues pruned to eliminate duplicates E: 7 9.435 2.352 0.120 0.500 0.833 0.833 CB 1.753 7 residues pruned to eliminate duplicates F: 8 11.907 1.994 0.271 0.822 1.000 0.857 CB 1.344 G: 13 7.687 1.697 0.249 0.504 0.750 0.667 O 1.390 H: 11 12.230 1.861 0.850 0.745 0.700 0.500 CB 1.289 11 residues pruned to eliminate duplicates I: 17 10.421 2.176 0.215 0.386 0.875 0.500 CB 1.271 9 residues pruned to eliminate duplicates J: 6 4.583 2.219 0.559 0.462 0.800 0.400 CB 0.770 6 residues pruned to eliminate duplicates K: 6 10.634 1.804 0.977 0.750 0.800 0.800 CB 1.333 L: 11 15.319 1.843 0.426 0.793 1.000 0.700 CB 1.426 10 residues pruned to eliminate duplicates M: 15 8.668 2.004 0.479 0.390 0.786 0.500 CB 1.117 N: 7 8.681 2.154 0.047 0.855 1.000 0.833 CB 1.160 O: 6 2.459 1.277 0.559 0.606 0.600 0.400 N 0.833 P: 6 4.626 1.827 0.046 0.560 0.800 0.600 O 1.277 Q: 9 9.281 1.702 0.474 0.680 0.875 0.500 N 1.267 R: 20 11.122 2.112 0.346 0.428 0.842 0.579 CB 1.149 20 residues pruned to eliminate duplicates S: 9 12.746 2.086 0.392 0.692 0.875 0.625 CB 1.488 6 residues pruned to eliminate duplicates T: 6 2.420 1.569 0.170 0.439 0.800 0.400 CB 0.785 U: 6 3.299 1.363 0.029 0.803 1.000 0.800 CB 0.807 V: 7 3.104 1.892 0.452 0.246 0.667 0.500 CB 0.927 W: 6 11.541 2.082 0.253 0.853 1.000 0.800 CB 1.463 7 residues pruned to eliminate duplicates X: 9 11.364 1.662 0.514 0.867 1.000 0.500 N 1.169 Y: 6 9.883 2.102 0.312 0.459 1.000 0.400 O 1.671 Z: 6 18.662 2.541 0.299 0.794 1.000 0.800 N 1.954 7 residues pruned to eliminate duplicates Z: 10 20.450 2.134 0.483 0.848 0.889 0.667 N 1.798 10 residues pruned to eliminate duplicates Z: 11 15.811 1.862 1.040 0.691 0.800 0.500 N 1.382 11 residues pruned to eliminate duplicates Z: 6 6.011 1.452 0.763 0.766 1.000 0.800 CB 0.830 Z: 9 14.894 2.029 0.187 0.762 1.000 0.875 CB 1.733 8 residues pruned to eliminate duplicates Z: 8 6.092 1.861 0.014 0.469 0.857 0.571 N 1.469 Z: 7 3.480 2.286 -0.223 0.507 0.833 0.500 CB 0.953 7 residues pruned to eliminate duplicates Z: 9 23.124 2.218 0.796 0.873 1.000 0.750 CB 1.495 10 residues pruned to eliminate duplicates Z: 10 3.945 1.821 0.086 0.262 0.667 0.444 CB 1.308 Z: 9 4.433 1.898 -0.137 0.709 1.000 0.750 CB 0.792 9 residues pruned to eliminate duplicates Z: 7 2.874 2.111 -0.047 0.247 0.667 0.333 CB 1.171 Z: 8 11.209 1.900 0.199 0.787 1.000 0.857 CB 1.446 7 residues pruned to eliminate duplicates Z: 9 6.815 1.810 0.512 0.372 0.750 0.625 CB 1.347 Z: 8 7.172 1.715 0.189 0.730 0.857 0.571 CA 1.262 8 residues pruned to eliminate duplicates Z: 6 3.086 1.601 -0.094 0.810 1.000 1.000 O 0.726 Z: 12 10.939 2.179 0.497 0.510 0.818 0.636 CB 1.223 12 residues pruned to eliminate duplicates Z: 8 10.796 1.777 0.545 0.783 1.000 0.714 CA 1.158 8 residues pruned to eliminate duplicates Z: 8 8.417 2.006 0.492 0.656 0.857 0.571 CB 1.072 Z: 9 12.437 1.816 0.613 0.767 1.000 0.625 CB 1.185 Z: 7 2.245 2.327 0.001 0.215 0.333 0.333 CB 1.651 7 residues pruned to eliminate duplicates Z: 11 7.526 1.636 0.402 0.789 1.000 0.700 CB 0.805 6 residues pruned to eliminate duplicates Z: 6 5.605 1.483 0.791 0.480 0.800 0.600 O 1.203 Z: 8 5.230 1.956 0.485 0.656 0.714 0.429 CB 0.824 Z: 9 10.660 1.669 0.325 0.740 1.000 0.750 CB 1.375 Z: 7 3.135 1.665 0.180 0.400 0.667 0.500 CB 1.085 6 residues pruned to eliminate duplicates 6 1.905 1.721 0.440 0.297 0.600 0.400 CB 0.719 ? Z: 17 14.085 2.345 0.261 0.496 0.812 0.562 CB 1.471 15 residues pruned to eliminate duplicates Z: 8 8.531 1.877 0.331 0.766 0.714 0.714 N 1.428 8 residues pruned to eliminate duplicates Z: 11 9.475 2.141 0.313 0.417 0.800 0.500 CB 1.453 11 residues pruned to eliminate duplicates Z: 7 6.228 1.855 0.178 0.595 0.833 0.667 CB 1.275 7 residues pruned to eliminate duplicates Z: 7 5.294 1.808 0.069 0.546 0.833 0.500 O 1.283 5 residues pruned to eliminate duplicates Z: 9 5.291 1.763 0.484 0.835 0.875 0.750 CB 0.612 8 residues pruned to eliminate duplicates Z: 7 4.882 1.903 -0.053 0.398 0.833 0.500 CB 1.479 Z: 7 8.335 2.002 0.502 0.431 0.833 0.500 N 1.458 8 residues pruned to eliminate duplicates Z: 6 3.659 1.422 0.966 0.734 0.600 0.600 CB 0.790 Z: 7 4.607 1.627 0.480 0.300 0.833 0.833 CB 1.171 Z: 15 7.765 2.095 0.431 0.337 0.643 0.286 CB 1.286 10 residues pruned to eliminate duplicates Z: 6 3.132 1.660 -0.116 0.457 1.000 0.400 CB 0.997 Z: 6 4.640 1.792 0.046 0.559 0.800 0.800 CB 1.306 7 1.766 1.405 0.597 0.239 0.833 0.333 CB 0.522 ? Z: 9 7.680 1.967 0.170 0.607 0.875 0.500 CB 1.218 9 residues pruned to eliminate duplicates Z: 10 3.410 1.586 0.576 0.226 0.667 0.444 CB 0.940 Z: 7 3.911 1.572 0.596 0.228 0.833 0.500 CB 1.049 Z: 8 8.829 1.658 0.358 0.726 1.000 0.571 CB 1.209 7 residues pruned to eliminate duplicates Z: 6 3.482 1.475 0.673 0.465 0.800 0.600 CB 0.818 Z: 9 10.016 1.668 1.079 0.734 0.875 0.750 CB 0.946 6 residues pruned to eliminate duplicates Z: 6 7.104 1.906 0.176 0.693 1.000 0.800 CB 1.187 Z: 11 20.409 2.215 0.917 0.463 0.900 0.500 CB 1.755 8 residues pruned to eliminate duplicates Z: 6 3.306 1.763 -0.003 0.841 0.800 0.600 CB 0.784 6 residues pruned to eliminate duplicates Z: 10 2.985 1.649 -0.231 0.309 0.889 0.667 CB 1.092 Z: 7 6.569 1.675 0.350 0.656 0.833 0.667 CA 1.231 7 residues pruned to eliminate duplicates Z: 7 3.294 1.436 0.293 0.482 0.833 0.667 C 0.885 Z: 7 3.796 1.811 0.209 0.246 0.833 0.667 CB 1.138 Z: 11 26.671 2.019 1.278 0.755 1.000 0.700 CB 1.462 12 residues pruned to eliminate duplicates Z: 9 6.014 1.991 0.278 0.421 0.750 0.500 CB 1.210 Z: 6 3.678 1.845 0.361 0.393 0.800 0.400 CB 0.918 Z: 6 8.768 1.649 0.402 0.859 1.000 0.800 O 1.249 6 residues pruned to eliminate duplicates Z: 8 12.081 1.934 0.456 0.722 1.000 0.857 CB 1.327 8 residues pruned to eliminate duplicates Z: 9 6.977 1.690 0.328 0.615 0.875 0.500 CB 1.127 Z: 11 8.673 1.984 0.182 0.557 0.800 0.600 N 1.383 Z: 8 11.817 1.689 0.583 0.695 1.000 0.857 CA 1.397 8 residues pruned to eliminate duplicates Z: 7 5.842 2.065 0.256 0.245 0.833 0.500 N 1.482 14 residues pruned to eliminate duplicates Z: 6 4.627 1.197 0.544 0.847 1.000 1.000 N 0.831 Z: 9 2.089 1.450 0.017 0.275 0.750 0.375 N 0.861 Z: 7 5.978 1.915 0.600 0.514 0.833 0.333 CB 0.942 Z: 8 6.022 1.634 0.417 0.461 0.857 0.857 CB 1.194 Z: 6 3.954 1.607 0.536 0.355 0.600 0.600 N 1.397 Z: 10 5.477 1.650 0.506 0.340 0.778 0.556 CB 1.124 Z: 9 7.538 1.490 0.969 0.726 0.875 0.875 CB 0.847 9 residues pruned to eliminate duplicates Z: 6 3.160 1.326 0.874 0.295 0.800 0.400 CA 0.893 Z: 9 5.130 1.528 0.418 0.337 0.750 0.500 C 1.334 Z: 6 3.091 1.549 0.275 0.345 0.600 0.400 O 1.381 Z: 7 4.163 1.723 0.374 0.403 0.667 0.500 CB 1.193 6 1.758 1.373 0.309 0.145 0.800 0.200 N 0.848 ? Z: 8 2.215 1.539 0.467 0.280 0.571 0.429 CB 0.831 Z: 6 2.627 1.255 0.433 0.293 1.000 0.600 CB 0.824 Z: 6 10.626 1.518 0.968 0.847 1.000 0.800 N 1.181 Z: 13 13.858 2.046 0.615 0.455 0.917 0.417 CB 1.382 13 residues pruned to eliminate duplicates Z: 7 3.090 1.596 0.247 0.304 0.667 0.500 CB 1.183 Z: 21 8.962 1.961 0.364 0.441 0.850 0.600 CB 0.937 21 residues pruned to eliminate duplicates Z: 7 4.603 1.579 0.564 0.304 0.833 0.500 CB 1.136 Z: 11 7.663 1.855 0.313 0.331 0.800 0.300 N 1.496 8 residues pruned to eliminate duplicates 6 1.729 0.996 0.800 0.633 0.800 0.600 O 0.476 ? 6 1.996 1.797 0.168 0.459 0.600 0.200 N 0.739 ? 6 0.864 1.538 0.357 0.379 0.600 0.600 CB 0.351 ? 6 1.800 1.702 0.081 0.288 0.600 0.400 CB 0.925 ? Z: 8 5.647 1.555 0.079 0.579 1.000 0.571 CB 1.179 Z: 8 6.542 1.775 0.244 0.579 0.857 0.429 CB 1.211 Z: 8 4.567 2.301 0.359 0.640 0.857 0.857 CB 0.565 Z: 6 5.422 1.921 0.356 0.557 0.800 0.400 N 1.100 4 residues pruned to eliminate duplicates Z: 8 5.046 1.798 0.581 0.272 0.571 0.429 CB 1.521 Z: 6 2.542 1.190 0.516 0.465 0.800 0.600 CB 0.816 Z: 8 4.771 1.823 0.031 0.543 0.857 0.571 CB 1.074 9 residues pruned to eliminate duplicates Z: 7 7.599 1.816 0.154 0.704 0.833 0.833 CA 1.475 Z: 6 2.290 1.163 0.447 0.517 0.800 0.600 CB 0.748 Z: 6 2.112 1.145 0.434 0.449 0.800 0.600 CB 0.758 Z: 8 5.229 1.823 -0.084 0.590 1.000 0.571 CB 1.086 9 residues pruned to eliminate duplicates Z: 6 3.700 1.424 0.779 0.422 0.800 0.400 CB 0.885 Z: 6 4.251 1.628 0.614 0.296 0.800 0.600 N 1.136 7 1.931 1.653 0.370 0.083 0.667 0.333 CB 0.895 ? Z: 6 2.525 1.697 0.052 0.500 0.600 0.600 CB 1.054 Z: 6 3.209 1.396 1.139 0.550 0.800 0.400 N 0.572 Z: 6 2.347 1.508 -0.066 0.584 0.800 0.600 CB 0.860 Z: 7 4.330 1.471 0.678 0.369 0.833 0.833 N 0.989 6 1.269 1.026 -0.186 0.442 1.000 0.400 C 0.722 ? Z: 6 7.225 1.585 0.871 0.635 0.800 0.600 CB 1.200 7 1.558 1.807 0.495 0.178 0.500 0.333 CB 0.695 ? Z: 8 6.736 1.803 0.485 0.825 0.714 0.429 CB 1.004 15 residues pruned to eliminate duplicates Z: 9 4.820 1.671 0.480 0.377 0.750 0.500 CB 1.048 Z: 9 9.415 2.088 0.519 0.672 0.875 0.750 CB 1.023 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.179 1.470 0.039 0.374 1.000 0.333 CB 0.972 7 residues pruned to eliminate duplicates Z: 7 4.238 1.739 0.151 0.575 0.833 0.500 CB 0.964 8 residues pruned to eliminate duplicates Z: 6 8.866 2.038 0.432 0.481 1.000 0.800 O 1.384 6 residues pruned to eliminate duplicates Z: 7 3.375 1.530 0.038 0.401 0.833 0.500 O 1.155 7 residues pruned to eliminate duplicates Z: 7 6.985 2.089 0.175 0.365 0.833 0.667 CB 1.611 7 residues pruned to eliminate duplicates Z: 6 3.340 1.750 0.379 0.179 0.800 0.200 CB 1.140 6 residues pruned to eliminate duplicates Z: 7 5.602 2.146 0.450 0.133 0.667 0.500 N 1.743 7 residues pruned to eliminate duplicates Z: 9 3.761 2.007 0.286 0.063 0.625 0.250 CB 1.465 9 residues pruned to eliminate duplicates Z: 7 3.924 1.978 0.265 0.257 0.667 0.500 N 1.269 7 residues pruned to eliminate duplicates Z: 6 3.431 1.560 0.136 0.236 1.000 0.200 O 1.176 Z: 6 3.163 1.305 0.278 0.597 1.000 0.400 N 0.773 Z: 8 15.688 1.817 0.617 0.881 1.000 0.857 CA 1.462 8 residues pruned to eliminate duplicates Z: 8 19.145 1.930 0.960 0.821 1.000 0.571 N 1.448 9 residues pruned to eliminate duplicates Z: 8 15.561 1.892 0.631 0.878 1.000 0.714 N 1.382 8 residues pruned to eliminate duplicates Z: 7 9.914 1.838 0.794 0.719 0.833 0.500 N 1.209 7 residues pruned to eliminate duplicates Z: 8 9.323 1.978 0.293 0.616 0.857 0.286 N 1.440 8 residues pruned to eliminate duplicates Z: 10 12.964 1.769 0.426 0.812 1.000 0.667 CB 1.306 8 residues pruned to eliminate duplicates Z: 8 4.984 1.478 0.146 0.472 1.000 0.857 CB 1.144 Z: 6 3.584 1.399 0.300 0.552 1.000 0.800 CB 0.837 6 residues pruned to eliminate duplicates Z: 6 3.761 1.503 0.432 0.329 1.000 0.200 CB 0.943 5 residues pruned to eliminate duplicates Z: 9 11.038 1.670 0.554 0.748 1.000 0.875 CA 1.205 9 residues pruned to eliminate duplicates Z: 8 7.946 1.735 0.122 0.691 1.000 0.571 N 1.295 8 residues pruned to eliminate duplicates Z: 10 8.909 1.583 0.326 0.735 1.000 0.556 N 1.146 10 residues pruned to eliminate duplicates Z: 9 9.238 1.743 0.500 0.546 0.875 0.500 N 1.365 9 residues pruned to eliminate duplicates Z: 8 10.798 1.746 0.582 0.623 1.000 0.429 N 1.317 9 residues pruned to eliminate duplicates Z: 9 8.598 1.721 0.380 0.722 0.875 0.500 N 1.197 8 residues pruned to eliminate duplicates Z: 9 11.497 1.718 0.585 0.738 1.000 0.500 N 1.205 9 residues pruned to eliminate duplicates Z: 9 4.639 1.472 0.388 0.601 0.875 0.500 N 0.834 7 residues pruned to eliminate duplicates Z: 7 7.183 1.455 0.947 0.600 1.000 0.333 CB 0.941 6 residues pruned to eliminate duplicates Z: 7 9.380 1.685 0.823 0.550 1.000 0.333 N 1.187 8 residues pruned to eliminate duplicates Z: 6 8.201 1.741 0.671 0.594 1.000 0.400 N 1.153 6 residues pruned to eliminate duplicates Z: 6 6.579 1.629 0.473 0.675 0.800 0.400 N 1.304 6 residues pruned to eliminate duplicates Z: 6 6.349 1.752 0.692 0.535 0.800 0.600 CB 1.157 6 residues pruned to eliminate duplicates Z: 7 5.773 1.482 0.465 0.499 1.000 0.667 CB 1.086 Z: 7 6.206 1.422 0.741 0.478 1.000 0.500 CB 1.046 7 residues pruned to eliminate duplicates 6 0.754 1.457 0.345 0.411 0.200 0.200 O 0.945 ? Z: 6 4.876 1.663 0.434 0.355 0.800 0.200 C 1.337 Z: 6 5.438 1.646 0.673 0.534 0.800 0.200 CB 1.068 5 residues pruned to eliminate duplicates Z: 6 7.837 2.034 0.313 0.576 0.800 0.400 CB 1.525 7 residues pruned to eliminate duplicates Z: 7 13.162 1.871 0.612 0.731 1.000 0.500 CB 1.447 5 residues pruned to eliminate duplicates Z: 8 12.659 1.787 0.569 0.720 1.000 0.571 O 1.399 7 residues pruned to eliminate duplicates Z: 6 2.638 1.644 -0.007 0.542 0.800 0.600 CB 0.867 5 residues pruned to eliminate duplicates Z: 8 9.781 1.835 0.604 0.523 1.000 0.571 CB 1.228 8 residues pruned to eliminate duplicates Z: 6 2.962 1.347 0.957 0.800 0.800 0.600 CB 0.483 Z: 8 10.403 1.797 0.959 0.672 0.857 0.429 CB 1.111 5 residues pruned to eliminate duplicates Z: 6 13.880 2.139 1.105 0.793 1.000 0.600 CB 1.067 9 residues pruned to eliminate duplicates Z: 9 7.969 1.789 0.410 0.752 1.000 0.500 CB 0.892 7 residues pruned to eliminate duplicates Z: 7 8.733 2.071 0.547 0.807 0.833 0.500 CB 1.022 7 residues pruned to eliminate duplicates Z: 6 2.421 1.549 0.121 0.476 0.600 0.400 CB 1.064 Z: 7 3.869 1.573 0.188 0.704 0.833 0.500 N 0.842 6 residues pruned to eliminate duplicates Z: 15 21.109 1.944 0.383 0.885 1.000 0.786 N 1.514 16 residues pruned to eliminate duplicates Z: 16 15.618 1.860 0.186 0.765 1.000 0.600 N 1.445 16 residues pruned to eliminate duplicates Z: 7 4.215 2.105 0.532 0.471 0.667 0.667 N 0.824 7 residues pruned to eliminate duplicates Z: 7 4.775 2.130 0.180 0.378 0.667 0.667 CB 1.325 7 residues pruned to eliminate duplicates Z: 11 13.623 2.116 0.492 0.773 0.800 0.600 N 1.340 11 residues pruned to eliminate duplicates Z: 10 14.771 2.115 0.221 0.755 1.000 0.778 N 1.520 10 residues pruned to eliminate duplicates Z: 11 10.694 2.064 0.291 0.742 0.900 0.600 N 1.135 11 residues pruned to eliminate duplicates Z: 10 15.848 2.115 0.671 0.739 0.889 0.667 N 1.357 10 residues pruned to eliminate duplicates Z: 11 10.521 1.972 0.154 0.780 0.900 0.900 CB 1.269 11 residues pruned to eliminate duplicates Z: 12 10.936 2.121 0.298 0.519 0.818 0.364 N 1.437 Z: 12 10.498 2.047 0.451 0.467 0.909 0.273 CB 1.213 13 residues pruned to eliminate duplicates Z: 10 10.372 1.970 0.291 0.555 1.000 0.333 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 7.138 2.050 0.174 0.399 0.833 0.417 CB 1.144 12 residues pruned to eliminate duplicates Z: 11 9.096 2.100 0.357 0.394 0.800 0.500 CB 1.412 11 residues pruned to eliminate duplicates Z: 9 4.396 1.854 0.201 0.625 0.625 0.625 N 0.992 9 residues pruned to eliminate duplicates Z: 10 8.234 1.938 0.245 0.625 0.778 0.667 CB 1.300 8 residues pruned to eliminate duplicates Z: 6 3.937 1.892 0.390 0.596 0.600 0.400 CB 1.018 6 residues pruned to eliminate duplicates Z: 15 9.637 1.837 0.295 0.499 0.857 0.429 CB 1.263 19 residues pruned to eliminate duplicates Z: 6 12.581 1.877 0.717 0.737 1.000 0.800 N 1.411 6 residues pruned to eliminate duplicates Z: 12 14.101 2.061 0.150 0.633 1.000 0.455 CB 1.582 24 residues pruned to eliminate duplicates Z: 7 4.232 1.638 -0.070 0.498 1.000 0.667 CA 1.136 5 residues pruned to eliminate duplicates Z: 6 4.057 2.019 0.411 0.205 0.600 0.400 CB 1.504 6 residues pruned to eliminate duplicates Z: 16 14.275 2.382 0.109 0.530 0.933 0.600 CB 1.451 16 residues pruned to eliminate duplicates Z: 17 14.276 2.361 0.343 0.422 0.875 0.562 CB 1.395 17 residues pruned to eliminate duplicates Z: 21 9.973 2.107 0.280 0.363 0.850 0.550 CB 1.127 21 residues pruned to eliminate duplicates Z: 19 9.508 2.268 0.210 0.409 0.722 0.556 CB 1.244 19 residues pruned to eliminate duplicates Z: 14 10.791 2.345 0.250 0.559 0.769 0.692 CB 1.253 14 residues pruned to eliminate duplicates Z: 18 9.711 2.287 0.185 0.437 0.706 0.647 CB 1.313 18 residues pruned to eliminate duplicates Z: 21 11.266 2.012 0.420 0.471 0.750 0.550 CB 1.211 27 residues pruned to eliminate duplicates Z: 7 12.373 2.235 0.361 0.434 1.000 0.667 CB 1.778 7 residues pruned to eliminate duplicates Z: 7 5.186 1.831 0.296 0.440 0.833 0.167 N 1.139 7 residues pruned to eliminate duplicates Z: 18 15.039 2.298 0.325 0.460 0.882 0.765 CB 1.414 18 residues pruned to eliminate duplicates Z: 23 12.859 2.162 0.361 0.495 0.818 0.591 CB 1.145 23 residues pruned to eliminate duplicates Z: 24 17.478 2.139 0.598 0.522 0.826 0.478 CB 1.263 18 residues pruned to eliminate duplicates Z: 8 6.924 1.924 0.645 0.714 0.714 0.571 CB 0.954 8 residues pruned to eliminate duplicates Z: 7 2.020 1.851 0.292 0.538 0.667 0.167 CB 0.498 7 residues pruned to eliminate duplicates 6 1.849 1.883 0.174 0.348 0.800 0.400 CB 0.552 ? Z: 6 4.113 1.777 0.310 0.418 0.800 0.000 CB 1.076 6 residues pruned to eliminate duplicates Z: 6 5.185 1.856 0.435 0.538 0.600 0.200 O 1.399 6 residues pruned to eliminate duplicates Z: 7 7.954 1.855 0.339 0.692 0.833 0.667 CB 1.316 7 residues pruned to eliminate duplicates Z: 8 5.539 1.752 0.255 0.532 0.714 0.429 CB 1.292 8 residues pruned to eliminate duplicates Z: 7 8.530 1.875 0.013 0.747 1.000 0.833 CB 1.470 7 residues pruned to eliminate duplicates Z: 9 6.485 1.692 0.073 0.579 0.875 0.750 CB 1.339 9 residues pruned to eliminate duplicates Z: 7 2.087 1.507 0.006 0.313 0.833 0.167 CA 0.829 Z: 6 3.836 1.930 -0.072 0.583 0.800 0.400 N 1.105 3 residues pruned to eliminate duplicates Z: 6 9.708 1.795 0.582 0.599 1.000 0.800 O 1.392 6 residues pruned to eliminate duplicates Z: 6 11.017 1.673 0.754 0.705 1.000 1.000 CB 1.394 10 residues pruned to eliminate duplicates Z: 6 2.801 1.954 0.216 0.306 0.600 0.200 CB 1.090 Z: 6 6.648 2.008 0.097 0.424 1.000 0.200 CA 1.460 Z: 6 8.352 2.016 0.564 0.363 0.800 0.800 CA 1.716 12 residues pruned to eliminate duplicates Z: 7 12.068 2.171 0.281 0.566 1.000 0.500 N 1.661 12 residues pruned to eliminate duplicates Z: 7 11.161 2.115 0.230 0.888 0.833 0.833 CB 1.515 7 residues pruned to eliminate duplicates Z: 8 10.052 1.987 0.149 0.781 0.857 0.571 CB 1.516 8 residues pruned to eliminate duplicates Z: 8 14.825 1.984 0.564 0.842 1.000 0.714 CB 1.346 8 residues pruned to eliminate duplicates Z: 8 9.950 1.923 0.471 0.706 0.857 0.571 CB 1.287 8 residues pruned to eliminate duplicates Z: 8 12.511 1.879 0.448 0.785 1.000 1.000 CB 1.352 8 residues pruned to eliminate duplicates Z: 9 5.486 1.688 0.502 0.299 0.750 0.250 N 1.276 5 residues pruned to eliminate duplicates Z: 12 19.528 2.201 0.575 0.626 0.818 0.545 CB 1.843 12 residues pruned to eliminate duplicates Z: 13 21.937 2.087 0.704 0.613 1.000 0.750 CB 1.599 16 residues pruned to eliminate duplicates Z: 11 25.967 2.109 1.122 0.796 1.000 0.700 CB 1.415 11 residues pruned to eliminate duplicates Z: 10 19.696 2.312 0.845 0.591 0.778 0.444 CB 1.814 10 residues pruned to eliminate duplicates Z: 9 25.923 2.385 0.924 0.612 1.000 0.375 CB 1.796 9 residues pruned to eliminate duplicates Z: 12 20.670 2.118 0.940 0.567 0.909 0.455 CB 1.563 12 residues pruned to eliminate duplicates Z: 12 12.025 2.127 0.620 0.485 0.727 0.364 CB 1.469 12 residues pruned to eliminate duplicates Z: 12 15.245 2.121 0.727 0.504 0.818 0.455 CB 1.527 12 residues pruned to eliminate duplicates Z: 11 4.060 1.867 0.295 0.219 0.600 0.100 N 1.230 11 residues pruned to eliminate duplicates Z: 7 13.610 2.127 0.667 0.385 1.000 0.167 N 1.770 9 residues pruned to eliminate duplicates Z: 8 12.379 1.919 0.522 0.626 0.857 0.429 O 1.659 8 residues pruned to eliminate duplicates Z: 8 7.203 2.033 0.598 0.332 0.571 0.286 CB 1.762 8 residues pruned to eliminate duplicates Z: 9 7.355 2.058 0.298 0.306 0.750 0.375 N 1.610 9 residues pruned to eliminate duplicates Z: 13 8.677 1.839 0.550 0.410 0.750 0.250 CB 1.288 13 residues pruned to eliminate duplicates Z: 12 11.079 2.063 0.633 0.557 0.818 0.273 N 1.146 13 residues pruned to eliminate duplicates Z: 12 17.727 2.039 0.961 0.598 0.909 0.545 N 1.339 12 residues pruned to eliminate duplicates Z: 13 11.505 2.085 0.635 0.440 0.833 0.333 N 1.244 13 residues pruned to eliminate duplicates Z: 11 12.262 2.174 0.798 0.526 0.800 0.500 N 1.209 15 residues pruned to eliminate duplicates Z: 12 16.991 2.034 0.741 0.719 1.000 0.545 N 1.187 12 residues pruned to eliminate duplicates Z: 12 12.573 2.050 0.427 0.582 0.909 0.273 N 1.318 11 residues pruned to eliminate duplicates 256 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 10 D: 7 E: 8 F: 6 G: 6 H: 7 I: 6 J: 7 K: 6 L: 10 M: 9 N: 9 O: 8 P: 7 Q: 7 R: 9 S: 8 T: 15 U: 18 V: 28 W: 6 X: 7 Y: 9 Z: 12 Z: 16 CC for partial structure against native data = 13.00 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.593, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.661, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3419 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 615 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 13.796 1.834 0.505 0.784 1.000 0.700 CB 1.231 B: 10 18.209 2.016 0.557 0.846 1.000 0.889 CB 1.436 11 residues pruned to eliminate duplicates C: 9 8.113 1.985 -0.223 0.869 1.000 0.750 CB 1.359 D: 9 9.880 2.172 0.005 0.515 1.000 0.500 N 1.578 E: 10 11.201 1.896 0.479 0.423 1.000 0.556 N 1.443 9 residues pruned to eliminate duplicates F: 6 9.356 2.388 0.042 0.698 0.800 0.600 CB 1.754 6 residues pruned to eliminate duplicates 6 1.466 1.809 -0.005 0.300 0.600 0.400 CB 0.759 ? G: 8 6.822 1.967 -0.046 0.709 0.714 0.429 CB 1.591 H: 17 9.356 2.014 -0.015 0.539 0.875 0.750 CB 1.297 I: 6 5.997 1.697 0.647 0.624 0.800 0.600 CB 1.067 J: 11 7.035 1.748 0.510 0.446 0.700 0.600 CB 1.273 11 residues pruned to eliminate duplicates K: 15 10.800 1.920 0.472 0.503 0.786 0.429 CB 1.295 8 residues pruned to eliminate duplicates L: 6 3.549 1.474 0.150 0.712 0.800 0.600 CB 0.966 M: 6 7.068 1.989 0.933 0.637 0.600 0.600 CB 1.206 N: 7 7.531 2.048 0.090 0.780 0.833 0.667 CB 1.290 7 residues pruned to eliminate duplicates O: 11 13.431 2.111 0.007 0.791 1.000 0.700 CB 1.548 P: 7 7.278 1.885 0.656 0.451 0.833 0.500 CB 1.201 Q: 6 9.410 1.950 0.204 0.855 1.000 0.800 CB 1.323 R: 11 10.179 1.956 0.393 0.416 0.900 0.400 N 1.433 11 residues pruned to eliminate duplicates S: 9 13.585 1.757 0.629 0.747 1.000 0.750 CB 1.346 T: 11 12.883 1.822 0.166 0.827 1.000 1.000 CB 1.445 11 residues pruned to eliminate duplicates U: 10 15.896 2.040 0.648 0.822 1.000 0.778 CB 1.192 9 residues pruned to eliminate duplicates V: 7 8.389 2.154 0.429 0.670 1.000 0.667 CB 0.951 7 residues pruned to eliminate duplicates W: 9 4.744 2.123 -0.233 0.434 0.750 0.500 CB 1.471 X: 6 2.972 1.636 0.892 0.290 0.800 0.400 N 0.679 Y: 9 10.696 1.968 0.085 0.722 1.000 0.750 CB 1.449 8 residues pruned to eliminate duplicates Z: 10 20.918 2.007 0.932 0.775 1.000 0.778 CB 1.411 10 residues pruned to eliminate duplicates Z: 13 15.105 1.993 0.874 0.685 0.917 0.667 CB 1.075 14 residues pruned to eliminate duplicates Z: 9 3.788 1.810 -0.097 0.289 0.875 0.625 N 1.186 Z: 17 7.360 1.765 0.401 0.363 0.750 0.562 CB 1.149 12 residues pruned to eliminate duplicates Z: 6 4.816 1.645 0.588 0.667 0.800 0.800 CB 0.884 Z: 6 7.782 2.133 0.367 0.398 0.800 0.600 CB 1.660 Z: 9 13.761 2.280 0.088 0.845 1.000 1.000 CB 1.458 9 residues pruned to eliminate duplicates Z: 6 6.005 1.880 0.120 0.599 1.000 0.800 CB 1.161 Z: 8 2.557 1.520 0.038 0.261 0.714 0.286 CB 1.127 8 residues pruned to eliminate duplicates Z: 6 10.215 1.930 0.681 0.878 1.000 0.800 CB 1.022 Z: 7 4.797 2.315 0.163 0.857 1.000 1.000 CB 0.536 7 residues pruned to eliminate duplicates Z: 7 3.949 1.989 0.764 0.321 0.500 0.500 CB 1.119 Z: 7 6.577 1.651 0.803 0.607 1.000 0.667 CB 0.815 6 residues pruned to eliminate duplicates Z: 6 8.179 1.888 0.496 0.775 1.000 0.800 CA 1.016 Z: 10 14.631 2.058 0.806 0.808 1.000 0.778 CB 1.003 10 residues pruned to eliminate duplicates Z: 6 7.011 1.871 0.448 0.448 0.800 0.600 O 1.527 5 residues pruned to eliminate duplicates Z: 8 3.416 1.954 0.155 0.491 0.714 0.429 CB 0.808 Z: 15 13.721 1.778 0.603 0.777 0.857 0.500 CB 1.175 15 residues pruned to eliminate duplicates Z: 6 2.737 1.706 0.161 0.854 1.000 1.000 CB 0.456 Z: 6 8.573 1.764 0.561 0.677 0.800 0.400 C 1.479 Z: 6 3.557 1.694 0.151 0.688 0.600 0.600 CB 1.144 Z: 7 10.136 1.665 0.508 0.707 1.000 0.500 C 1.366 Z: 8 7.011 1.987 0.019 0.697 1.000 0.857 CB 1.092 Z: 7 4.599 1.621 0.375 0.802 0.667 0.500 CB 0.970 6 residues pruned to eliminate duplicates 6 1.366 1.295 0.353 0.497 0.600 0.400 CB 0.583 ? Z: 7 6.643 1.933 0.596 0.694 1.000 0.667 CB 0.737 Z: 8 9.414 2.005 0.401 0.583 0.857 0.714 N 1.364 8 residues pruned to eliminate duplicates Z: 7 3.905 1.764 0.041 0.369 0.667 0.167 O 1.498 Z: 9 13.701 1.813 0.649 0.729 1.000 0.750 CB 1.319 9 residues pruned to eliminate duplicates 6 0.842 1.229 0.242 0.619 0.800 0.600 CB 0.276 ? Z: 7 6.937 2.041 0.427 0.661 0.833 0.667 CB 1.005 7 residues pruned to eliminate duplicates Z: 7 3.090 1.763 0.632 0.292 0.500 0.333 CB 1.107 Z: 16 12.026 1.832 0.569 0.692 0.933 0.600 CB 0.971 11 residues pruned to eliminate duplicates Z: 7 5.831 1.784 0.176 0.328 1.000 0.833 N 1.369 Z: 6 6.587 2.039 0.637 0.663 0.800 0.600 CB 0.948 Z: 17 5.943 1.894 0.513 0.285 0.688 0.438 CB 0.960 17 residues pruned to eliminate duplicates Z: 7 10.118 1.871 0.512 0.781 0.833 0.833 CB 1.368 7 residues pruned to eliminate duplicates Z: 11 14.951 1.834 0.562 0.810 1.000 0.900 CB 1.260 11 residues pruned to eliminate duplicates Z: 10 10.442 1.853 0.262 0.861 0.889 0.889 CB 1.230 9 residues pruned to eliminate duplicates Z: 8 6.095 1.614 0.182 0.686 0.857 0.714 CB 1.188 Z: 6 3.054 1.274 0.649 0.558 0.800 0.400 N 0.768 Z: 6 2.358 1.591 -0.107 0.495 0.800 0.400 CB 0.933 Z: 7 2.931 1.563 0.145 0.438 0.667 0.500 CB 1.069 Z: 9 11.883 1.737 0.613 0.749 0.875 0.625 N 1.372 9 residues pruned to eliminate duplicates Z: 6 3.461 1.867 -0.110 0.405 0.800 0.600 O 1.288 Z: 6 2.690 1.551 -0.120 0.558 1.000 0.600 CB 0.834 Z: 6 6.825 1.248 1.041 0.723 1.000 0.600 N 0.980 6 residues pruned to eliminate duplicates Z: 10 2.689 1.849 0.445 0.728 0.778 0.778 CB 0.351 9 residues pruned to eliminate duplicates 6 1.186 1.546 0.604 0.737 0.600 0.600 CB 0.288 ? Z: 6 7.254 1.743 0.521 0.746 1.000 0.600 CB 0.982 Z: 7 2.848 1.571 0.018 0.621 0.667 0.500 CB 0.973 Z: 6 5.301 1.581 0.344 0.744 1.000 0.600 CB 0.897 6 residues pruned to eliminate duplicates Z: 7 5.336 1.809 0.345 0.347 0.667 0.500 CA 1.586 Z: 6 5.012 1.812 0.093 0.395 1.000 0.400 N 1.264 Z: 12 7.447 2.056 0.008 0.534 0.909 0.727 CB 1.152 12 residues pruned to eliminate duplicates Z: 7 4.765 1.829 0.078 0.837 1.000 0.833 CB 0.738 Z: 6 11.344 2.011 0.585 0.775 1.000 0.800 CB 1.249 6 1.908 1.455 0.601 0.342 0.600 0.400 N 0.725 ? Z: 6 3.533 1.361 0.385 0.299 1.000 0.400 N 1.049 Z: 7 2.298 1.763 0.422 0.687 0.833 0.667 CB 0.378 Z: 8 3.437 1.183 0.976 0.162 1.000 0.286 CB 0.839 Z: 8 10.640 1.581 1.035 0.785 0.857 0.571 CB 1.134 Z: 6 3.479 1.357 0.403 0.444 1.000 0.800 CB 0.866 Z: 9 4.527 1.648 0.602 0.811 0.875 0.625 CB 0.529 7 residues pruned to eliminate duplicates Z: 6 2.271 1.204 0.200 0.467 1.000 0.400 O 0.727 Z: 8 5.268 1.498 0.615 0.641 0.857 0.714 CA 0.841 8 residues pruned to eliminate duplicates Z: 9 7.586 2.181 0.232 0.346 0.750 0.625 CB 1.573 7 residues pruned to eliminate duplicates Z: 13 8.287 1.994 0.357 0.387 0.750 0.667 CB 1.329 13 residues pruned to eliminate duplicates Z: 7 4.106 1.843 0.253 0.149 0.833 0.500 CB 1.342 9 residues pruned to eliminate duplicates Z: 7 3.407 1.473 0.525 0.673 1.000 1.000 CB 0.528 Z: 7 3.048 1.425 0.306 0.249 0.833 0.500 CB 1.071 Z: 6 2.523 1.385 0.288 0.319 0.800 0.400 CB 0.965 Z: 9 6.639 1.461 0.218 0.856 1.000 0.750 N 0.973 Z: 9 2.269 2.057 0.342 0.546 0.875 0.375 CB 0.317 Z: 6 3.475 1.269 0.324 0.458 1.000 0.400 CB 0.965 Z: 6 2.453 1.303 0.204 0.421 0.800 0.800 CB 0.949 Z: 7 2.906 1.424 0.602 0.199 0.667 0.500 N 1.116 Z: 6 2.288 1.355 0.623 0.581 0.800 0.600 CB 0.538 Z: 10 8.351 1.997 0.156 0.411 0.889 0.333 CB 1.490 10 residues pruned to eliminate duplicates Z: 6 6.395 1.618 0.183 0.663 1.000 0.800 C 1.284 5 residues pruned to eliminate duplicates Z: 6 2.308 1.119 0.325 0.471 0.800 0.600 CB 0.896 Z: 7 2.997 1.557 1.013 0.486 0.667 0.500 CB 0.594 Z: 6 3.722 1.467 0.728 0.510 0.600 0.400 N 1.083 Z: 12 4.656 1.907 0.456 0.328 0.636 0.182 CB 0.960 Z: 8 3.034 1.985 -0.114 0.254 0.857 0.286 CB 1.009 8 residues pruned to eliminate duplicates Z: 7 10.528 1.799 0.466 0.738 1.000 0.833 CA 1.317 7 residues pruned to eliminate duplicates Z: 8 2.606 1.423 0.676 0.224 0.571 0.143 CB 0.998 Z: 7 2.643 1.255 0.481 0.438 0.667 0.500 N 0.928 6 0.398 1.334 0.241 0.443 0.600 0.400 CB 0.190 ? 6 0.801 1.603 0.325 0.100 0.400 0.400 CB 0.703 ? Z: 11 4.344 1.579 0.435 0.441 0.700 0.400 CB 0.920 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.578 1.763 0.338 0.746 1.000 1.000 CA 1.330 6 residues pruned to eliminate duplicates Z: 6 10.671 1.758 0.415 0.844 1.000 0.800 N 1.427 8 residues pruned to eliminate duplicates Z: 7 7.476 1.656 0.145 0.687 1.000 0.833 CA 1.356 7 residues pruned to eliminate duplicates Z: 6 7.449 1.954 -0.104 0.738 1.000 0.600 N 1.536 6 residues pruned to eliminate duplicates Z: 9 6.465 1.752 0.217 0.537 0.750 0.625 CB 1.378 6 residues pruned to eliminate duplicates Z: 6 5.551 1.561 0.438 0.659 0.800 0.600 CB 1.192 6 residues pruned to eliminate duplicates Z: 8 4.279 1.932 0.377 0.399 0.714 0.571 CB 0.947 7 residues pruned to eliminate duplicates Z: 6 6.433 2.078 0.737 0.339 0.600 0.600 CA 1.583 8 residues pruned to eliminate duplicates 6 1.111 1.195 0.350 0.298 0.600 0.400 C 0.643 ? Z: 6 5.979 2.273 0.103 0.355 1.000 0.400 CB 1.247 5 residues pruned to eliminate duplicates Z: 7 5.835 2.174 0.153 0.361 0.833 0.167 CB 1.324 7 residues pruned to eliminate duplicates Z: 9 7.332 2.280 0.333 0.210 0.750 0.375 CB 1.602 9 residues pruned to eliminate duplicates Z: 6 4.021 1.997 0.015 0.416 0.800 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 7 6.475 1.761 0.613 0.722 0.667 0.500 N 1.142 6 residues pruned to eliminate duplicates Z: 8 12.017 1.767 0.363 0.838 1.000 0.714 N 1.409 9 residues pruned to eliminate duplicates Z: 9 12.990 1.730 0.736 0.756 1.000 0.875 CB 1.217 8 residues pruned to eliminate duplicates Z: 8 8.041 1.638 0.517 0.655 0.857 0.571 CB 1.236 8 residues pruned to eliminate duplicates Z: 7 10.877 1.702 0.756 0.715 1.000 0.833 N 1.223 7 residues pruned to eliminate duplicates Z: 8 6.657 1.556 0.518 0.727 0.857 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 7 7.634 1.795 0.642 0.847 0.833 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 8 9.562 1.723 0.866 0.848 0.857 0.714 CB 0.973 8 residues pruned to eliminate duplicates Z: 7 3.844 1.643 0.295 0.254 0.833 0.167 CB 1.175 Z: 6 3.300 1.392 0.401 0.492 1.000 0.400 CB 0.763 3 residues pruned to eliminate duplicates Z: 6 2.112 1.327 0.633 0.510 0.800 0.600 CB 0.540 6 residues pruned to eliminate duplicates Z: 11 3.374 1.494 0.148 0.321 0.700 0.200 CB 1.083 10 residues pruned to eliminate duplicates Z: 8 13.497 1.801 0.779 0.638 1.000 0.429 CB 1.400 8 residues pruned to eliminate duplicates Z: 9 12.193 1.814 0.446 0.640 1.000 0.625 CB 1.442 9 residues pruned to eliminate duplicates Z: 9 10.311 1.852 0.692 0.453 0.875 0.500 N 1.395 9 residues pruned to eliminate duplicates Z: 7 9.079 1.883 0.860 0.597 0.833 0.667 N 1.158 7 residues pruned to eliminate duplicates Z: 9 13.423 1.798 0.594 0.619 1.000 0.750 N 1.480 9 residues pruned to eliminate duplicates Z: 10 7.009 1.672 0.414 0.507 0.778 0.556 CB 1.262 10 residues pruned to eliminate duplicates Z: 9 12.884 1.750 0.759 0.758 1.000 0.750 N 1.176 9 residues pruned to eliminate duplicates Z: 6 3.652 1.572 0.257 0.279 1.000 0.200 N 1.062 Z: 6 3.246 1.305 0.609 0.688 0.800 0.200 N 0.727 6 residues pruned to eliminate duplicates Z: 6 6.690 1.464 0.855 0.521 1.000 0.200 CB 1.078 3 residues pruned to eliminate duplicates Z: 9 6.356 1.456 0.587 0.537 1.000 0.375 CB 0.938 Z: 7 4.698 1.502 0.287 0.575 1.000 0.667 CB 0.923 7 residues pruned to eliminate duplicates Z: 8 5.451 1.603 0.389 0.520 0.857 0.571 CB 1.059 8 residues pruned to eliminate duplicates Z: 6 4.626 1.593 0.184 0.695 1.000 0.600 CB 0.917 6 residues pruned to eliminate duplicates Z: 6 4.751 1.658 0.453 0.301 0.800 0.400 CA 1.376 Z: 6 3.437 1.490 0.498 0.257 0.800 0.400 CA 1.138 6 residues pruned to eliminate duplicates Z: 6 2.811 1.351 0.373 0.484 0.600 0.200 C 1.148 Z: 7 8.385 1.895 0.222 0.507 1.000 0.500 CB 1.467 9 residues pruned to eliminate duplicates Z: 7 8.315 1.836 0.159 0.723 1.000 0.667 N 1.304 7 residues pruned to eliminate duplicates Z: 6 6.644 2.079 0.396 0.340 0.800 0.400 CB 1.524 6 residues pruned to eliminate duplicates Z: 6 10.231 2.045 0.540 0.528 1.000 0.600 CB 1.413 10 residues pruned to eliminate duplicates Z: 7 5.149 1.838 0.062 0.619 1.000 1.000 CB 0.962 7 residues pruned to eliminate duplicates Z: 6 4.732 1.695 0.286 0.348 0.800 0.000 O 1.432 Z: 7 8.367 1.770 0.846 0.685 1.000 0.500 CB 0.882 6 residues pruned to eliminate duplicates Z: 8 5.855 1.555 0.666 0.718 0.857 0.286 CB 0.819 8 residues pruned to eliminate duplicates Z: 6 6.655 1.922 0.415 0.639 1.000 0.600 CB 0.961 6 residues pruned to eliminate duplicates Z: 7 4.215 2.047 0.293 0.219 0.667 0.333 CB 1.357 Z: 11 15.268 1.845 0.278 0.802 1.000 0.700 N 1.572 16 residues pruned to eliminate duplicates Z: 12 14.109 1.836 0.184 0.896 1.000 1.000 CB 1.402 12 residues pruned to eliminate duplicates Z: 10 8.970 1.902 0.494 0.718 0.889 0.889 N 0.972 10 residues pruned to eliminate duplicates Z: 11 18.319 1.921 0.395 0.871 1.000 0.800 N 1.577 11 residues pruned to eliminate duplicates Z: 9 10.515 1.858 0.190 0.875 1.000 0.875 CB 1.223 9 residues pruned to eliminate duplicates 6 1.232 1.976 -0.064 0.607 0.600 0.600 N 0.448 ? Z: 7 5.620 1.851 0.251 0.609 0.667 0.667 CB 1.339 7 residues pruned to eliminate duplicates Z: 9 12.698 1.911 0.544 0.736 0.875 0.625 CB 1.407 8 residues pruned to eliminate duplicates Z: 8 14.055 2.108 0.238 0.865 1.000 0.857 CB 1.491 7 residues pruned to eliminate duplicates Z: 9 12.474 1.936 0.281 0.756 1.000 0.625 N 1.415 9 residues pruned to eliminate duplicates Z: 6 4.526 1.618 0.225 0.868 1.000 1.000 CB 0.746 5 residues pruned to eliminate duplicates Z: 6 4.430 1.774 0.161 0.353 1.000 0.000 N 1.129 6 residues pruned to eliminate duplicates Z: 14 7.820 1.852 0.318 0.447 0.846 0.308 N 1.108 8 residues pruned to eliminate duplicates Z: 6 4.597 1.697 0.184 0.452 0.800 0.200 N 1.344 6 residues pruned to eliminate duplicates Z: 11 7.003 1.996 0.259 0.349 0.900 0.300 CB 1.152 13 residues pruned to eliminate duplicates Z: 9 7.093 1.649 0.337 0.525 0.875 0.250 CB 1.267 9 residues pruned to eliminate duplicates Z: 9 5.288 1.824 0.049 0.324 1.000 0.125 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 7.302 2.053 0.000 0.733 0.714 0.143 CB 1.526 Z: 6 8.540 2.271 0.517 0.755 0.600 0.000 CB 1.472 5 residues pruned to eliminate duplicates Z: 8 6.946 2.104 -0.002 0.590 0.857 0.143 CB 1.338 13 residues pruned to eliminate duplicates Z: 6 6.692 1.794 0.708 0.527 0.800 0.200 CA 1.188 8 residues pruned to eliminate duplicates Z: 15 8.373 1.958 0.254 0.360 0.714 0.286 CB 1.483 24 residues pruned to eliminate duplicates Z: 17 10.633 1.908 0.492 0.339 0.812 0.188 N 1.370 17 residues pruned to eliminate duplicates Z: 6 10.352 1.988 0.686 0.540 1.000 0.600 N 1.328 4 residues pruned to eliminate duplicates Z: 11 9.364 1.703 0.414 0.671 1.000 0.800 N 1.050 9 residues pruned to eliminate duplicates Z: 7 4.575 1.441 0.414 0.591 1.000 0.667 N 0.841 Z: 7 3.956 1.500 0.625 0.347 0.667 0.333 N 1.172 14 residues pruned to eliminate duplicates Z: 6 2.426 1.520 0.775 0.100 0.600 0.200 N 1.117 Z: 18 10.482 2.095 0.345 0.420 0.765 0.471 CB 1.283 24 residues pruned to eliminate duplicates Z: 13 8.041 2.071 0.117 0.488 0.833 0.750 CB 1.219 13 residues pruned to eliminate duplicates Z: 13 8.679 2.239 0.215 0.447 0.750 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 11 6.556 2.173 -0.104 0.512 0.800 0.700 CB 1.315 11 residues pruned to eliminate duplicates Z: 15 9.562 2.237 0.084 0.540 0.786 0.786 CB 1.289 15 residues pruned to eliminate duplicates Z: 19 8.943 2.086 0.164 0.423 0.833 0.444 CB 1.128 19 residues pruned to eliminate duplicates Z: 16 13.619 2.179 0.250 0.548 0.867 0.733 CB 1.421 16 residues pruned to eliminate duplicates Z: 11 6.417 2.007 0.585 0.453 0.900 0.100 CB 0.744 Z: 22 11.830 2.015 0.256 0.425 0.714 0.571 CB 1.544 33 residues pruned to eliminate duplicates Z: 21 11.748 2.030 0.233 0.492 0.750 0.650 CB 1.410 21 residues pruned to eliminate duplicates Z: 24 14.619 1.981 0.584 0.445 0.783 0.522 CB 1.314 28 residues pruned to eliminate duplicates Z: 10 5.897 1.745 1.034 0.661 0.778 0.444 CB 0.613 6 residues pruned to eliminate duplicates Z: 8 5.209 1.339 0.956 0.908 1.000 0.571 CB 0.534 8 residues pruned to eliminate duplicates Z: 7 4.559 1.324 0.492 0.542 1.000 0.500 N 0.904 Z: 7 4.549 1.362 0.628 0.536 1.000 0.500 CB 0.808 6 residues pruned to eliminate duplicates Z: 6 7.652 2.181 0.365 0.373 0.800 0.400 O 1.646 6 residues pruned to eliminate duplicates Z: 10 11.835 2.077 0.408 0.544 1.000 0.556 N 1.292 10 residues pruned to eliminate duplicates Z: 10 13.960 1.785 0.557 0.836 0.889 0.778 N 1.410 9 residues pruned to eliminate duplicates Z: 9 12.789 1.876 0.196 0.856 1.000 1.000 CB 1.486 9 residues pruned to eliminate duplicates Z: 9 12.705 2.061 0.022 0.770 1.000 0.500 CB 1.679 9 residues pruned to eliminate duplicates Z: 7 10.513 2.152 0.217 0.702 0.833 0.667 CB 1.636 8 residues pruned to eliminate duplicates Z: 9 13.342 1.904 0.223 0.833 1.000 0.875 CB 1.520 9 residues pruned to eliminate duplicates Z: 8 11.674 2.184 -0.010 0.731 1.000 0.571 CB 1.659 8 residues pruned to eliminate duplicates Z: 8 13.335 2.013 0.324 0.761 1.000 0.714 CB 1.499 8 residues pruned to eliminate duplicates Z: 10 4.589 1.700 0.525 0.243 0.778 0.333 N 1.021 Z: 12 11.122 1.970 0.727 0.624 0.818 0.545 CB 1.072 19 residues pruned to eliminate duplicates Z: 11 22.547 2.051 0.683 0.804 1.000 0.900 N 1.584 11 residues pruned to eliminate duplicates Z: 9 23.693 2.275 0.586 0.836 1.000 1.000 CB 1.737 9 residues pruned to eliminate duplicates Z: 13 13.225 1.947 1.138 0.440 0.750 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 8 17.693 2.472 0.568 0.732 0.857 0.714 CB 1.634 9 residues pruned to eliminate duplicates Z: 10 22.958 2.123 0.792 0.761 1.000 0.667 CB 1.595 10 residues pruned to eliminate duplicates Z: 10 16.221 2.166 1.013 0.528 0.889 0.333 CB 1.357 10 residues pruned to eliminate duplicates Z: 12 18.903 2.003 0.910 0.586 1.000 0.545 CB 1.372 15 residues pruned to eliminate duplicates Z: 10 24.112 2.035 1.021 0.752 1.000 0.778 CB 1.561 9 residues pruned to eliminate duplicates Z: 9 9.083 2.155 0.282 0.641 0.750 0.375 O 1.358 9 residues pruned to eliminate duplicates Z: 11 5.593 1.754 0.527 0.163 0.800 0.300 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 12.705 2.083 0.467 0.671 0.875 0.375 CB 1.435 12 residues pruned to eliminate duplicates Z: 11 11.554 1.825 0.576 0.516 0.800 0.500 N 1.563 11 residues pruned to eliminate duplicates Z: 13 13.308 2.033 0.703 0.635 0.917 0.667 CB 1.067 13 residues pruned to eliminate duplicates Z: 11 13.527 2.202 0.543 0.473 0.800 0.500 N 1.618 11 residues pruned to eliminate duplicates Z: 12 15.758 2.266 0.731 0.461 0.909 0.455 CB 1.387 12 residues pruned to eliminate duplicates Z: 7 9.206 2.018 1.008 0.564 1.000 0.667 N 0.872 7 residues pruned to eliminate duplicates Z: 12 9.918 2.176 0.810 0.404 0.909 0.545 CB 0.924 12 residues pruned to eliminate duplicates Z: 12 13.272 2.119 1.002 0.584 0.818 0.364 CB 1.063 12 residues pruned to eliminate duplicates Z: 16 11.701 1.803 0.635 0.524 0.800 0.333 N 1.250 16 residues pruned to eliminate duplicates Z: 12 16.385 2.066 0.987 0.764 0.727 0.636 CB 1.309 14 residues pruned to eliminate duplicates Z: 8 11.619 1.871 0.999 0.733 1.000 0.714 CB 0.952 8 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 8 E: 7 F: 9 G: 9 H: 9 I: 11 J: 9 K: 9 L: 9 M: 6 N: 7 O: 7 P: 15 Q: 18 R: 29 S: 8 T: 10 U: 9 V: 11 W: 14 CC for partial structure against native data = 13.34 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.587, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.676, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.667, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3461 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 637 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 4.037 2.045 -0.071 0.587 0.800 0.700 CB 0.773 B: 9 24.262 2.307 0.883 0.834 0.875 0.625 N 1.692 C: 10 15.891 2.142 0.446 0.754 0.889 0.556 CB 1.534 10 residues pruned to eliminate duplicates D: 9 23.613 2.162 0.819 0.846 1.000 0.875 CB 1.577 8 residues pruned to eliminate duplicates E: 9 17.542 2.153 0.341 0.819 1.000 0.875 CB 1.629 9 residues pruned to eliminate duplicates F: 6 7.340 1.974 0.375 0.399 1.000 0.600 O 1.346 G: 10 12.846 1.905 0.195 0.880 1.000 1.000 CB 1.363 10 residues pruned to eliminate duplicates H: 10 22.116 2.042 0.885 0.839 1.000 0.889 CB 1.431 10 residues pruned to eliminate duplicates I: 8 5.624 1.898 -0.148 0.814 0.857 0.857 CB 1.167 J: 7 6.723 2.157 -0.164 0.643 1.000 1.000 CB 1.332 K: 9 9.570 1.885 0.109 0.894 1.000 0.875 CB 1.161 8 residues pruned to eliminate duplicates L: 9 5.870 1.947 -0.097 0.769 1.000 0.750 CB 0.930 M: 8 12.808 1.835 0.657 0.732 0.857 0.571 CB 1.508 N: 10 18.694 2.037 0.522 0.895 1.000 0.778 CB 1.441 11 residues pruned to eliminate duplicates O: 6 6.982 1.921 0.414 0.850 1.000 0.600 CB 0.852 P: 9 6.819 2.496 -0.108 0.529 0.875 0.750 CB 1.202 11 residues pruned to eliminate duplicates Q: 6 5.232 1.583 0.175 0.741 0.800 0.400 N 1.267 R: 9 7.945 1.802 0.918 0.568 0.750 0.250 CB 1.015 S: 14 9.739 1.782 0.413 0.443 0.769 0.308 N 1.480 T: 6 12.289 1.867 0.689 0.617 1.000 0.800 CB 1.561 U: 6 7.169 2.324 0.305 0.866 1.000 0.800 CB 0.773 V: 8 9.818 2.139 0.002 0.747 0.857 0.714 CB 1.620 W: 8 9.920 1.901 0.528 0.688 0.857 0.571 CB 1.268 8 residues pruned to eliminate duplicates X: 12 8.753 1.861 1.079 0.614 0.818 0.273 CB 0.748 Y: 10 5.136 2.249 -0.076 0.622 0.889 0.667 CB 0.827 10 residues pruned to eliminate duplicates Z: 7 6.509 2.147 0.171 0.441 0.833 0.500 N 1.348 6 residues pruned to eliminate duplicates Z: 7 9.781 1.803 0.490 0.563 1.000 0.500 N 1.398 8 residues pruned to eliminate duplicates Z: 6 5.947 1.660 0.251 0.415 1.000 0.600 N 1.400 Z: 9 12.477 1.945 0.431 0.761 0.875 0.500 N 1.437 Z: 9 11.645 1.911 0.397 0.713 0.875 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 9 7.092 1.970 0.231 0.694 0.875 0.750 CB 0.990 7 residues pruned to eliminate duplicates Z: 11 7.312 2.027 0.729 0.452 0.600 0.400 CB 1.155 Z: 7 3.880 1.850 0.349 0.768 0.833 0.500 CB 0.601 Z: 6 5.918 1.983 0.463 0.786 0.600 0.600 CB 1.182 6 residues pruned to eliminate duplicates Z: 10 5.794 1.641 0.207 0.435 0.889 0.556 CB 1.174 6 residues pruned to eliminate duplicates Z: 10 17.428 1.802 0.657 0.799 1.000 0.778 N 1.498 9 residues pruned to eliminate duplicates 9 1.719 1.064 0.381 0.405 0.750 0.375 N 0.609 ? Z: 6 7.287 1.838 0.500 0.629 0.800 0.800 N 1.309 Z: 7 6.850 1.735 0.654 0.560 1.000 0.667 CB 0.919 Z: 8 8.202 1.967 0.667 0.739 1.000 0.571 CB 0.763 6 residues pruned to eliminate duplicates Z: 10 15.773 2.085 0.695 0.688 1.000 0.667 CB 1.252 9 residues pruned to eliminate duplicates Z: 7 4.035 2.058 0.106 0.436 0.500 0.500 N 1.548 Z: 9 8.250 1.966 0.840 0.437 0.750 0.500 CB 1.147 8 residues pruned to eliminate duplicates 6 1.518 1.448 0.117 0.294 0.800 0.400 CB 0.660 ? Z: 8 5.562 2.030 0.403 0.697 1.000 0.571 N 0.617 8 residues pruned to eliminate duplicates Z: 8 4.011 1.694 0.084 0.317 0.857 0.429 CB 1.179 Z: 7 2.193 1.586 0.770 0.261 0.500 0.333 CB 0.838 Z: 8 13.742 2.247 0.563 0.803 1.000 0.571 CB 1.135 8 residues pruned to eliminate duplicates Z: 11 8.322 1.961 0.708 0.476 0.700 0.300 CB 1.150 Z: 7 11.267 1.754 0.835 0.880 1.000 0.667 CB 1.036 Z: 10 12.080 1.795 0.621 0.688 0.778 0.556 CB 1.497 Z: 7 8.156 1.849 0.274 0.540 1.000 0.667 CB 1.360 6 1.353 1.852 0.262 0.842 1.000 0.800 CB 0.193 ? Z: 6 2.710 1.572 0.508 0.473 0.600 0.600 C 0.875 Z: 7 9.728 2.247 0.065 0.800 1.000 0.833 N 1.277 Z: 9 3.465 1.623 0.396 0.343 0.625 0.375 CB 1.026 Z: 6 5.788 1.686 0.120 0.824 0.800 0.800 C 1.294 Z: 7 6.308 1.640 -0.009 0.762 1.000 0.667 CA 1.256 6 residues pruned to eliminate duplicates Z: 8 13.351 1.806 0.675 0.773 1.000 0.571 N 1.311 8 residues pruned to eliminate duplicates Z: 28 14.448 1.992 0.430 0.443 0.815 0.407 CB 1.271 35 residues pruned to eliminate duplicates Z: 9 3.530 1.822 0.112 0.304 0.875 0.750 CB 0.875 Z: 6 2.373 1.409 0.019 0.696 1.000 0.600 CB 0.618 6 residues pruned to eliminate duplicates Z: 8 14.689 1.808 0.599 0.851 1.000 1.000 CB 1.422 18 residues pruned to eliminate duplicates Z: 12 17.698 1.871 0.876 0.743 1.000 0.545 N 1.223 19 residues pruned to eliminate duplicates Z: 6 4.737 1.533 0.586 0.348 0.800 0.800 N 1.283 Z: 7 6.929 1.859 0.657 0.382 0.833 0.500 CB 1.250 Z: 6 5.527 1.727 0.263 0.803 1.000 0.800 CB 0.870 Z: 6 2.380 1.406 0.166 0.798 0.800 0.800 O 0.625 Z: 13 6.308 2.294 0.083 0.440 0.750 0.500 CB 1.039 13 residues pruned to eliminate duplicates Z: 7 6.916 1.545 0.645 0.473 1.000 0.667 CB 1.142 Z: 10 12.735 1.664 0.235 0.889 1.000 0.778 C 1.486 10 residues pruned to eliminate duplicates Z: 8 6.932 2.075 0.037 0.605 1.000 0.286 CB 1.102 7 residues pruned to eliminate duplicates Z: 9 5.291 2.225 0.000 0.324 0.750 0.625 CB 1.360 7 residues pruned to eliminate duplicates 6 1.334 1.645 -0.128 0.229 0.600 0.200 CB 0.951 ? Z: 12 9.449 1.802 0.240 0.835 0.909 0.818 CB 1.051 9 residues pruned to eliminate duplicates Z: 7 8.539 1.563 0.606 0.730 1.000 0.667 O 1.129 Z: 8 4.987 1.556 0.413 0.562 0.714 0.571 CB 1.130 Z: 8 7.289 1.712 0.235 0.656 1.000 0.571 CB 1.127 Z: 8 12.211 1.856 0.758 0.807 0.857 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 10 20.236 2.051 0.785 0.896 0.889 0.667 CB 1.485 10 residues pruned to eliminate duplicates Z: 6 12.541 1.905 0.448 0.788 1.000 1.000 O 1.578 Z: 11 13.014 1.856 0.321 0.873 1.000 0.700 CB 1.222 10 residues pruned to eliminate duplicates Z: 9 9.964 2.309 0.228 0.425 0.875 0.375 CB 1.535 9 residues pruned to eliminate duplicates Z: 6 5.446 1.356 0.566 0.618 1.000 0.600 CB 1.025 5 residues pruned to eliminate duplicates Z: 8 2.466 1.991 0.326 0.171 0.714 0.571 CB 0.736 8 residues pruned to eliminate duplicates Z: 10 10.488 1.854 0.262 0.848 0.778 0.667 CB 1.425 10 residues pruned to eliminate duplicates Z: 6 4.928 1.764 0.470 0.288 0.800 0.800 N 1.348 Z: 6 4.327 1.853 0.506 0.373 0.800 0.400 O 0.993 Z: 7 7.494 1.946 0.333 0.738 0.667 0.500 CB 1.429 7 residues pruned to eliminate duplicates Z: 6 3.685 1.740 0.397 0.437 1.000 0.600 N 0.723 Z: 6 2.965 1.570 0.281 0.409 1.000 0.600 CB 0.725 6 residues pruned to eliminate duplicates Z: 10 7.253 1.783 0.378 0.283 0.889 0.667 CB 1.413 10 residues pruned to eliminate duplicates Z: 6 6.955 1.567 0.529 0.852 1.000 0.400 C 0.960 7 residues pruned to eliminate duplicates Z: 8 2.564 1.576 0.435 0.238 0.714 0.286 CB 0.813 Z: 6 6.459 1.360 0.822 0.695 1.000 0.600 N 0.976 Z: 20 16.540 2.201 0.479 0.434 0.842 0.579 CB 1.482 21 residues pruned to eliminate duplicates Z: 6 4.110 1.837 -0.303 0.740 1.000 0.800 CB 1.159 Z: 6 5.924 1.789 0.151 0.672 1.000 0.800 N 1.098 6 residues pruned to eliminate duplicates 6 1.198 1.448 0.682 0.366 0.400 0.400 CB 0.635 ? Z: 19 14.890 2.206 0.358 0.520 0.833 0.611 CB 1.378 19 residues pruned to eliminate duplicates Z: 9 6.362 1.821 0.441 0.397 0.875 0.375 CB 1.092 9 residues pruned to eliminate duplicates Z: 11 14.136 2.087 0.471 0.645 0.900 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 6 3.191 1.592 0.389 0.557 0.800 0.600 CB 0.763 Z: 9 4.076 1.617 0.001 0.336 0.875 0.500 CB 1.217 10 residues pruned to eliminate duplicates Z: 12 5.370 1.613 0.125 0.301 0.909 0.636 CB 1.225 8 residues pruned to eliminate duplicates 6 1.393 1.179 0.556 0.309 0.600 0.600 O 0.700 ? Z: 8 6.412 1.790 0.626 0.409 0.857 0.571 N 1.069 Z: 6 8.842 1.930 0.306 0.524 1.000 0.400 CA 1.533 Z: 8 4.360 1.389 0.230 0.404 0.857 0.286 CB 1.245 Z: 8 8.927 2.248 0.505 0.629 0.857 0.571 CB 1.030 Z: 10 6.392 1.947 0.301 0.353 0.778 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 7 2.703 1.427 0.379 0.317 0.833 0.333 CB 0.824 Z: 10 10.914 2.163 0.272 0.478 0.889 0.333 CB 1.521 9 residues pruned to eliminate duplicates Z: 6 3.623 1.366 0.835 0.485 0.800 0.400 N 0.820 Z: 8 9.779 1.883 0.181 0.597 1.000 0.714 N 1.516 6 residues pruned to eliminate duplicates Z: 8 19.355 2.133 0.440 0.785 1.000 0.571 CB 1.852 8 residues pruned to eliminate duplicates Z: 6 6.743 1.520 0.631 0.665 1.000 0.600 O 1.044 Z: 6 4.289 1.773 0.182 0.519 1.000 0.800 CB 0.899 6 residues pruned to eliminate duplicates Z: 9 3.079 1.651 0.094 0.237 0.750 0.500 N 1.091 9 residues pruned to eliminate duplicates Z: 6 2.586 1.899 0.006 0.216 0.600 0.400 CB 1.410 6 residues pruned to eliminate duplicates 7 1.547 1.715 0.146 0.207 0.833 0.167 CB 0.545 ? Z: 7 4.566 1.553 0.575 0.671 1.000 0.667 CB 0.651 7 residues pruned to eliminate duplicates Z: 7 2.965 1.475 0.306 0.371 0.667 0.667 CB 1.081 Z: 7 6.280 2.017 0.580 0.626 0.833 0.833 CB 0.858 Z: 12 3.200 1.650 0.456 0.197 0.636 0.545 CB 0.905 Z: 8 3.846 1.942 0.267 0.548 0.857 0.429 N 0.658 8 residues pruned to eliminate duplicates Z: 6 5.204 1.524 0.650 0.392 0.800 0.600 CB 1.297 Z: 7 3.511 1.383 0.546 0.414 0.667 0.500 O 1.100 Z: 7 2.763 1.417 0.345 0.397 0.667 0.667 CB 0.989 Z: 6 2.446 1.352 0.211 0.390 1.000 0.400 CB 0.750 Z: 10 5.023 1.899 0.263 0.342 0.889 0.222 CB 0.933 10 residues pruned to eliminate duplicates Z: 8 5.999 2.139 0.282 0.204 0.857 0.571 CB 1.370 8 residues pruned to eliminate duplicates Z: 8 2.056 1.347 0.255 0.169 0.714 0.286 N 0.962 Z: 6 2.901 1.285 0.156 0.488 0.800 0.600 CB 1.105 Z: 6 3.010 1.425 -0.012 0.624 0.800 0.600 CB 1.064 Z: 7 4.484 1.757 0.461 0.476 0.667 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 7 2.852 1.412 0.446 0.324 0.667 0.333 O 1.038 Z: 7 7.847 1.720 0.186 0.759 1.000 0.833 CB 1.246 Z: 7 13.368 1.573 0.889 0.881 1.000 0.667 CB 1.330 Z: 7 4.429 1.146 0.583 0.665 1.000 0.500 N 0.855 6 1.289 1.242 0.050 0.178 0.800 0.400 CB 0.815 ? Z: 6 2.880 1.331 0.261 0.322 1.000 0.600 N 0.934 Z: 6 2.423 1.407 0.355 0.299 0.800 0.400 CB 0.889 Z: 7 5.306 2.058 0.019 0.337 1.000 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 6 2.631 1.324 0.212 0.479 0.800 0.600 N 0.936 6 residues pruned to eliminate duplicates Z: 6 2.255 1.087 0.808 0.579 0.800 0.800 O 0.595 Z: 6 2.431 1.440 0.169 0.495 0.800 0.600 O 0.812 Z: 9 5.164 1.638 0.447 0.325 0.750 0.500 CB 1.245 7 1.353 1.461 0.359 0.589 0.667 0.500 CB 0.384 ? Using tripeptides from previous cycle as seeds Z: 6 3.101 1.760 0.195 0.407 0.600 0.600 O 1.212 6 residues pruned to eliminate duplicates Z: 8 5.078 1.780 0.137 0.290 1.000 0.429 O 1.201 6 residues pruned to eliminate duplicates Z: 6 3.139 1.601 0.070 0.375 0.800 0.400 CB 1.170 Z: 9 4.254 1.392 0.357 0.641 0.875 0.375 CB 0.798 9 residues pruned to eliminate duplicates Z: 9 4.462 1.885 0.028 0.164 0.875 0.500 CB 1.402 9 residues pruned to eliminate duplicates Z: 10 4.332 1.792 0.070 0.135 1.000 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 8 3.140 1.947 0.005 0.145 0.857 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 8 6.660 1.773 0.151 0.625 0.857 0.714 CB 1.279 31 residues pruned to eliminate duplicates Z: 8 8.627 1.773 0.151 0.660 1.000 0.857 CB 1.377 7 residues pruned to eliminate duplicates Z: 7 10.007 1.802 0.381 0.740 1.000 0.833 CA 1.324 6 residues pruned to eliminate duplicates Z: 8 8.514 1.694 0.324 0.772 0.857 0.286 C 1.316 7 residues pruned to eliminate duplicates Z: 8 8.246 1.767 0.077 0.722 1.000 0.714 CB 1.341 8 residues pruned to eliminate duplicates Z: 9 6.698 1.817 0.007 0.590 0.875 0.750 CB 1.358 8 residues pruned to eliminate duplicates Z: 7 7.988 1.673 0.260 0.676 1.000 0.667 CA 1.315 7 residues pruned to eliminate duplicates Z: 9 9.419 2.270 0.326 0.289 0.875 0.375 N 1.603 9 residues pruned to eliminate duplicates Z: 7 5.969 2.167 0.116 0.430 0.833 0.500 N 1.300 7 residues pruned to eliminate duplicates Z: 9 8.663 2.309 0.148 0.389 0.875 0.375 CB 1.486 9 residues pruned to eliminate duplicates Z: 9 5.536 2.273 0.287 0.152 0.750 0.500 CB 1.368 9 residues pruned to eliminate duplicates Z: 9 8.686 2.280 0.623 0.193 0.750 0.125 CB 1.595 9 residues pruned to eliminate duplicates Z: 10 7.598 2.229 0.363 0.339 0.778 0.333 CB 1.278 11 residues pruned to eliminate duplicates Z: 8 11.893 1.835 0.649 0.803 0.857 0.857 CA 1.331 6 residues pruned to eliminate duplicates Z: 7 11.046 1.726 0.634 0.717 1.000 0.500 O 1.314 7 residues pruned to eliminate duplicates Z: 6 4.733 1.874 0.262 0.612 0.800 0.600 N 1.005 6 residues pruned to eliminate duplicates Z: 7 4.754 1.786 0.193 0.560 0.667 0.500 CB 1.289 7 residues pruned to eliminate duplicates Z: 9 10.950 1.727 0.566 0.750 1.000 0.625 CB 1.146 8 residues pruned to eliminate duplicates Z: 6 10.795 1.777 0.713 0.804 1.000 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 7 11.842 1.726 0.665 0.803 1.000 0.667 N 1.291 7 residues pruned to eliminate duplicates Z: 8 3.568 1.603 0.096 0.321 1.000 0.286 CB 0.935 Z: 6 3.036 1.363 0.437 0.311 0.800 0.200 N 1.068 7 residues pruned to eliminate duplicates Z: 6 3.127 1.568 0.650 0.487 0.800 0.200 CB 0.684 6 residues pruned to eliminate duplicates Z: 10 3.453 1.630 0.309 0.281 0.667 0.000 CB 1.036 13 residues pruned to eliminate duplicates Z: 9 10.491 1.980 0.462 0.584 0.750 0.625 CB 1.576 9 residues pruned to eliminate duplicates Z: 11 10.149 1.868 0.416 0.461 0.900 0.500 CB 1.403 11 residues pruned to eliminate duplicates Z: 11 10.089 1.819 0.447 0.520 0.900 0.500 CB 1.320 11 residues pruned to eliminate duplicates Z: 13 7.308 1.717 0.437 0.417 0.750 0.417 CB 1.244 13 residues pruned to eliminate duplicates Z: 11 6.766 1.816 0.296 0.463 0.900 0.500 CB 1.049 11 residues pruned to eliminate duplicates Z: 12 9.629 1.776 0.367 0.392 0.909 0.273 CB 1.475 12 residues pruned to eliminate duplicates Z: 10 9.786 1.891 0.364 0.591 0.889 0.556 CA 1.304 10 residues pruned to eliminate duplicates Z: 6 5.048 1.530 0.493 0.525 1.000 0.200 N 0.964 Z: 7 2.697 1.548 0.555 0.429 0.500 0.167 N 0.984 7 residues pruned to eliminate duplicates Z: 6 6.548 1.605 0.459 0.556 1.000 0.400 O 1.184 6 residues pruned to eliminate duplicates Z: 7 6.512 1.490 0.404 0.613 1.000 0.500 N 1.142 4 residues pruned to eliminate duplicates Z: 7 5.120 1.535 0.516 0.558 1.000 0.333 N 0.848 8 residues pruned to eliminate duplicates Z: 6 4.330 1.535 0.652 0.554 1.000 0.200 CB 0.724 6 residues pruned to eliminate duplicates Z: 7 6.818 1.456 0.445 0.650 1.000 0.500 CA 1.150 Z: 7 7.293 1.554 0.434 0.615 1.000 0.833 CA 1.199 7 residues pruned to eliminate duplicates Z: 6 10.024 1.743 0.663 0.772 1.000 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 7.753 1.783 0.105 0.798 1.000 0.800 CA 1.356 7 residues pruned to eliminate duplicates Z: 7 6.568 1.630 0.123 0.749 1.000 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 9 4.671 1.529 0.367 0.469 0.750 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 6 5.087 1.807 0.419 0.265 0.800 0.400 CA 1.449 6 1.142 1.484 0.873 0.426 0.200 0.200 N 0.992 ? Z: 8 4.613 1.694 0.596 0.684 1.000 0.571 CB 0.545 Z: 6 4.122 1.632 0.320 0.727 1.000 1.000 CB 0.698 6 residues pruned to eliminate duplicates Z: 6 4.996 1.869 0.268 0.356 1.000 0.600 CB 1.101 6 residues pruned to eliminate duplicates Z: 9 3.691 1.556 0.909 0.344 0.875 0.250 CB 0.595 9 residues pruned to eliminate duplicates Z: 8 3.518 1.472 0.691 0.336 0.714 0.286 N 0.895 5 residues pruned to eliminate duplicates Z: 7 6.591 1.706 0.721 0.842 1.000 0.667 CB 0.683 Z: 6 4.540 1.934 0.515 0.653 0.800 0.600 CB 0.751 6 residues pruned to eliminate duplicates Z: 7 7.612 1.924 0.293 0.701 1.000 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 7 7.026 1.713 0.609 0.719 0.833 0.500 N 1.025 Z: 7 4.194 1.730 0.835 0.652 1.000 0.500 CB 0.468 7 residues pruned to eliminate duplicates Z: 8 4.454 1.908 0.095 0.359 0.714 0.143 N 1.314 Z: 14 15.552 1.943 0.126 0.880 0.923 0.846 N 1.548 20 residues pruned to eliminate duplicates Z: 13 17.263 1.924 0.251 0.910 1.000 0.917 N 1.469 13 residues pruned to eliminate duplicates Z: 13 8.207 1.904 0.396 0.703 0.667 0.583 N 1.112 13 residues pruned to eliminate duplicates Z: 7 6.545 1.902 0.802 0.477 0.833 0.500 N 0.958 Z: 11 14.805 1.867 0.414 0.883 1.000 0.700 CB 1.283 11 residues pruned to eliminate duplicates Z: 12 12.473 1.794 0.609 0.744 1.000 0.818 CB 1.048 12 residues pruned to eliminate duplicates Z: 10 11.793 2.039 0.281 0.782 0.889 0.667 N 1.322 17 residues pruned to eliminate duplicates Z: 10 11.821 2.061 0.571 0.696 0.889 0.667 N 1.145 11 residues pruned to eliminate duplicates Z: 10 10.764 1.942 0.247 0.803 0.889 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 10 3.708 1.906 0.275 0.291 0.556 0.333 CB 1.158 Z: 12 14.121 1.729 0.390 0.860 1.000 0.727 CB 1.302 20 residues pruned to eliminate duplicates Z: 7 9.352 1.662 0.675 0.582 1.000 0.500 N 1.267 6 residues pruned to eliminate duplicates Z: 7 6.460 1.680 0.239 0.637 0.833 0.167 O 1.336 6 residues pruned to eliminate duplicates Z: 8 10.905 1.632 0.519 0.692 1.000 0.571 N 1.395 8 residues pruned to eliminate duplicates Z: 7 7.299 1.727 0.193 0.638 1.000 0.500 O 1.271 7 residues pruned to eliminate duplicates Z: 7 8.931 1.742 0.339 0.621 1.000 0.667 O 1.394 7 residues pruned to eliminate duplicates Z: 9 6.427 1.704 0.496 0.376 0.750 0.375 CB 1.356 9 residues pruned to eliminate duplicates Z: 10 6.794 2.088 0.315 0.570 0.667 0.222 CB 1.156 7 residues pruned to eliminate duplicates Z: 7 9.273 2.118 0.472 0.694 0.833 0.667 CB 1.220 6 residues pruned to eliminate duplicates Z: 7 7.148 1.997 0.337 0.586 0.833 0.667 N 1.208 7 residues pruned to eliminate duplicates Z: 15 6.505 1.864 0.240 0.359 0.643 0.286 CB 1.362 13 residues pruned to eliminate duplicates Z: 7 11.133 1.887 0.539 0.652 1.000 0.333 CB 1.358 6 residues pruned to eliminate duplicates Z: 7 10.430 1.475 0.930 0.789 1.000 0.833 N 1.161 7 residues pruned to eliminate duplicates Z: 17 13.464 1.902 0.391 0.527 0.875 0.312 N 1.417 13 residues pruned to eliminate duplicates Z: 10 11.006 1.781 0.590 0.609 0.889 0.667 N 1.313 10 residues pruned to eliminate duplicates Z: 14 10.894 1.844 0.375 0.594 1.000 0.615 N 1.089 26 residues pruned to eliminate duplicates Z: 6 10.642 1.829 0.662 0.553 1.000 0.600 N 1.487 6 residues pruned to eliminate duplicates Z: 19 11.169 2.127 0.280 0.362 0.833 0.500 CB 1.346 18 residues pruned to eliminate duplicates Z: 6 13.611 1.963 0.829 0.560 1.000 0.400 N 1.599 6 residues pruned to eliminate duplicates Z: 21 8.884 2.177 0.119 0.375 0.750 0.450 CB 1.242 21 residues pruned to eliminate duplicates Z: 20 12.382 2.186 0.220 0.458 0.789 0.526 CB 1.408 20 residues pruned to eliminate duplicates Z: 17 14.139 2.143 0.292 0.550 0.875 0.750 CB 1.389 18 residues pruned to eliminate duplicates Z: 7 3.017 1.395 0.513 0.192 0.833 0.333 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 4.881 2.061 0.207 0.409 0.600 0.600 CB 1.609 6 residues pruned to eliminate duplicates Z: 21 15.966 2.156 0.372 0.463 0.900 0.650 CB 1.392 21 residues pruned to eliminate duplicates Z: 23 8.112 2.056 0.271 0.462 0.682 0.500 CB 1.009 22 residues pruned to eliminate duplicates Z: 6 10.810 2.156 0.512 0.389 1.000 0.600 CB 1.669 6 residues pruned to eliminate duplicates Z: 8 5.110 2.067 0.534 0.330 0.714 0.286 CB 1.027 8 residues pruned to eliminate duplicates Z: 14 12.277 2.037 0.593 0.504 0.846 0.538 CB 1.235 14 residues pruned to eliminate duplicates Z: 12 12.155 1.997 0.947 0.565 0.727 0.545 CB 1.217 12 residues pruned to eliminate duplicates Z: 12 8.020 2.158 0.457 0.606 0.727 0.455 CB 0.956 12 residues pruned to eliminate duplicates Z: 21 7.879 2.063 0.327 0.469 0.650 0.450 CB 1.021 21 residues pruned to eliminate duplicates Z: 6 4.434 1.550 0.737 0.761 0.800 0.400 CB 0.730 6 residues pruned to eliminate duplicates Z: 6 3.484 1.323 0.500 0.643 0.800 0.400 CB 0.859 Z: 6 6.113 1.472 0.632 0.490 1.000 0.800 CA 1.149 12 residues pruned to eliminate duplicates Z: 6 15.749 2.305 0.199 0.861 1.000 1.000 O 1.872 6 residues pruned to eliminate duplicates Z: 7 8.957 2.096 0.059 0.722 1.000 0.833 N 1.349 7 residues pruned to eliminate duplicates Z: 7 8.073 2.075 0.151 0.766 0.833 0.667 N 1.308 7 residues pruned to eliminate duplicates Z: 9 12.417 2.010 0.357 0.752 0.750 0.625 O 1.714 9 residues pruned to eliminate duplicates Z: 8 16.704 2.036 0.382 0.845 1.000 0.714 CB 1.668 8 residues pruned to eliminate duplicates Z: 9 14.656 2.062 0.129 0.809 1.000 0.750 N 1.700 9 residues pruned to eliminate duplicates Z: 8 17.563 2.147 0.422 0.716 1.000 0.714 CB 1.787 10 residues pruned to eliminate duplicates Z: 11 30.616 2.217 0.951 0.738 1.000 0.800 CA 1.808 11 residues pruned to eliminate duplicates Z: 11 32.326 2.250 1.095 0.699 1.000 0.500 CB 1.808 10 residues pruned to eliminate duplicates Z: 9 20.893 2.293 0.427 0.794 1.000 0.750 N 1.745 9 residues pruned to eliminate duplicates Z: 12 19.102 2.086 0.712 0.607 0.909 0.636 CB 1.603 12 residues pruned to eliminate duplicates Z: 11 21.473 2.184 0.695 0.590 1.000 0.700 CB 1.683 11 residues pruned to eliminate duplicates Z: 12 16.571 2.110 0.755 0.500 0.909 0.455 CB 1.485 12 residues pruned to eliminate duplicates Z: 12 19.726 2.101 1.047 0.561 0.909 0.545 CB 1.434 12 residues pruned to eliminate duplicates Z: 11 25.322 2.282 1.184 0.621 0.900 0.400 CB 1.592 11 residues pruned to eliminate duplicates Z: 11 19.430 1.912 1.141 0.778 0.900 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 7 18.184 2.128 0.897 0.803 1.000 0.833 CB 1.411 7 residues pruned to eliminate duplicates Z: 9 7.329 2.074 0.089 0.360 0.875 0.375 CB 1.524 9 residues pruned to eliminate duplicates Z: 8 7.626 1.995 0.380 0.406 0.857 0.429 CB 1.349 8 residues pruned to eliminate duplicates Z: 11 8.416 2.068 0.479 0.491 0.600 0.300 CB 1.463 11 residues pruned to eliminate duplicates Z: 10 12.837 2.124 0.805 0.434 0.667 0.222 N 1.793 10 residues pruned to eliminate duplicates Z: 10 6.552 2.078 0.920 0.500 0.444 0.333 N 1.231 10 residues pruned to eliminate duplicates Z: 10 8.981 2.011 1.016 0.488 0.667 0.333 CB 1.121 10 residues pruned to eliminate duplicates Z: 12 11.146 2.078 0.791 0.771 0.727 0.636 CB 0.977 12 residues pruned to eliminate duplicates Z: 7 8.362 1.952 0.990 0.875 1.000 0.833 CB 0.639 7 residues pruned to eliminate duplicates Z: 15 8.684 1.881 0.461 0.601 0.786 0.357 CB 0.977 15 residues pruned to eliminate duplicates 236 residues left after pruning, divided into chains as follows: A: 10 B: 10 C: 6 D: 12 E: 6 F: 9 G: 9 H: 9 I: 10 J: 10 K: 8 L: 6 M: 6 N: 10 O: 7 P: 16 Q: 16 R: 27 S: 6 T: 9 U: 8 V: 11 W: 15 CC for partial structure against native data = 10.95 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.517, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.650, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.653, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.655, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.655, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.655, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.653, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.652, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.650, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3377 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 645 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 22.605 2.331 0.786 0.735 1.000 0.500 CB 1.555 B: 8 11.556 2.161 0.090 0.682 1.000 0.714 CB 1.570 C: 11 9.375 2.012 0.133 0.404 1.000 0.600 N 1.438 D: 9 7.891 2.157 0.211 0.316 0.875 0.750 CB 1.495 9 residues pruned to eliminate duplicates E: 10 9.389 2.084 0.347 0.465 0.778 0.667 N 1.485 11 residues pruned to eliminate duplicates F: 9 8.415 1.974 0.443 0.621 0.625 0.500 CB 1.491 9 residues pruned to eliminate duplicates G: 10 24.574 2.207 0.521 0.895 1.000 1.000 CB 1.750 9 residues pruned to eliminate duplicates H: 6 11.670 2.112 0.261 0.768 1.000 0.800 CB 1.546 I: 9 12.112 1.986 0.291 0.794 1.000 0.625 CB 1.291 J: 11 9.958 1.963 -0.144 0.889 1.000 0.800 CB 1.349 K: 18 8.579 1.788 0.378 0.350 0.765 0.353 N 1.300 L: 6 19.693 2.314 0.499 0.822 1.000 0.800 CB 1.920 6 residues pruned to eliminate duplicates M: 11 8.260 1.870 -0.114 0.808 0.900 0.700 CB 1.339 11 residues pruned to eliminate duplicates N: 16 10.845 1.975 0.485 0.312 0.867 0.200 CB 1.357 O: 14 6.024 2.127 0.390 0.535 0.846 0.692 CB 0.645 P: 8 4.645 2.169 -0.001 0.724 1.000 0.857 CB 0.662 8 residues pruned to eliminate duplicates Q: 9 3.241 1.903 0.035 0.225 0.875 0.250 N 0.918 R: 7 3.309 1.790 -0.031 0.477 0.667 0.167 C 1.195 S: 10 18.526 2.144 0.570 0.759 1.000 0.778 CB 1.457 10 residues pruned to eliminate duplicates T: 8 15.410 2.271 0.125 0.804 1.000 0.857 CB 1.747 8 residues pruned to eliminate duplicates U: 7 7.700 1.913 0.364 0.467 0.833 0.833 O 1.495 V: 10 5.666 2.383 0.025 0.397 0.889 0.667 CB 0.970 9 residues pruned to eliminate duplicates W: 11 17.161 2.053 0.383 0.737 1.000 0.600 CB 1.545 11 residues pruned to eliminate duplicates X: 12 5.582 1.797 0.257 0.425 0.727 0.364 CB 1.108 Y: 7 6.556 1.649 0.849 0.606 0.833 0.667 N 0.952 7 residues pruned to eliminate duplicates Z: 6 9.033 1.889 0.207 0.710 1.000 0.800 CB 1.464 Z: 6 5.048 1.589 0.604 0.276 1.000 1.000 CA 1.142 Z: 7 10.274 1.810 0.861 0.766 0.667 0.667 C 1.476 Z: 10 9.774 1.949 0.427 0.756 0.889 0.556 CB 1.049 14 residues pruned to eliminate duplicates Z: 9 3.414 1.725 -0.079 0.294 0.750 0.375 CB 1.276 Z: 10 2.813 1.964 -0.205 0.473 0.889 0.667 CB 0.694 Z: 6 2.556 1.514 0.616 0.424 0.600 0.600 CB 0.842 Z: 10 15.702 2.020 0.556 0.744 0.889 0.556 N 1.506 Z: 9 7.798 1.794 0.542 0.830 0.875 0.375 CB 0.856 Z: 10 17.006 2.082 0.462 0.858 0.889 0.778 CB 1.543 10 residues pruned to eliminate duplicates Z: 11 7.119 1.904 0.082 0.431 1.000 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 7.067 1.861 0.184 0.624 0.800 0.800 CA 1.594 Z: 7 15.084 1.885 0.727 0.812 1.000 0.833 CA 1.442 7 residues pruned to eliminate duplicates Z: 9 7.188 1.708 0.335 0.579 0.875 0.750 CB 1.180 9 residues pruned to eliminate duplicates Z: 7 5.843 1.867 0.672 0.360 0.667 0.667 O 1.333 Z: 9 9.614 2.129 0.015 0.657 1.000 0.625 CB 1.359 Z: 6 13.301 1.925 0.682 0.703 1.000 0.800 CB 1.528 Z: 11 6.113 1.861 0.496 0.372 0.800 0.400 CB 0.995 Z: 13 11.708 1.963 0.446 0.599 0.917 0.417 N 1.182 Z: 6 7.746 1.887 0.353 0.511 1.000 0.800 CB 1.343 6 residues pruned to eliminate duplicates Z: 6 9.726 2.011 0.172 0.758 1.000 0.800 CB 1.467 Z: 11 22.108 2.030 0.710 0.803 1.000 0.900 CB 1.546 11 residues pruned to eliminate duplicates Z: 10 16.122 2.043 0.416 0.722 1.000 0.556 CA 1.521 10 residues pruned to eliminate duplicates Z: 9 3.943 2.187 0.255 0.332 0.625 0.500 CB 0.977 Z: 6 7.852 1.743 0.368 0.711 1.000 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 11 12.724 1.963 0.119 0.830 1.000 0.800 CB 1.377 11 residues pruned to eliminate duplicates Z: 10 4.333 1.935 0.250 0.295 0.778 0.444 N 0.965 10 residues pruned to eliminate duplicates Z: 7 5.682 1.773 0.153 0.778 0.833 0.500 CB 1.065 Z: 7 8.293 1.980 0.092 0.750 1.000 0.833 CB 1.252 Z: 8 8.341 1.783 0.271 0.593 1.000 0.714 CB 1.272 Z: 9 15.059 2.211 0.620 0.861 0.875 0.750 N 1.248 11 residues pruned to eliminate duplicates Z: 6 5.288 1.735 0.621 0.280 0.800 0.600 C 1.348 Z: 13 6.767 1.847 0.269 0.749 0.917 0.667 CB 0.728 14 residues pruned to eliminate duplicates Z: 8 12.136 2.159 0.392 0.696 0.857 0.571 CB 1.489 8 residues pruned to eliminate duplicates Z: 17 14.498 1.893 0.773 0.767 0.938 0.625 CB 0.909 14 residues pruned to eliminate duplicates Z: 9 11.878 1.995 0.366 0.751 0.875 0.500 N 1.408 9 residues pruned to eliminate duplicates Z: 12 14.694 1.972 0.282 0.847 0.909 0.818 CB 1.431 10 residues pruned to eliminate duplicates Z: 6 5.131 1.613 0.639 0.724 0.800 0.800 N 0.886 Z: 9 8.711 1.850 0.226 0.641 1.000 0.875 CB 1.191 7 residues pruned to eliminate duplicates Z: 8 5.234 1.856 0.575 0.317 0.571 0.429 O 1.450 8 residues pruned to eliminate duplicates Z: 6 11.592 2.211 0.410 0.822 1.000 1.000 CB 1.258 6 residues pruned to eliminate duplicates Z: 15 10.585 1.804 0.550 0.668 0.786 0.571 N 1.102 15 residues pruned to eliminate duplicates Z: 8 5.772 1.566 0.329 0.759 1.000 0.714 CB 0.833 8 residues pruned to eliminate duplicates Z: 10 4.332 1.715 0.396 0.506 0.889 0.556 CB 0.675 9 residues pruned to eliminate duplicates Z: 9 14.717 2.038 0.299 0.782 1.000 0.875 CB 1.533 9 residues pruned to eliminate duplicates Z: 8 6.024 1.852 0.230 0.415 0.857 0.571 CB 1.274 8 residues pruned to eliminate duplicates Z: 7 7.991 1.858 0.222 0.672 0.833 0.667 CB 1.472 Z: 9 6.904 2.346 0.058 0.336 0.875 0.375 CB 1.345 Z: 8 7.876 1.929 0.539 0.780 0.571 0.571 CB 1.371 8 residues pruned to eliminate duplicates Z: 6 7.589 1.902 0.132 0.552 1.000 0.600 CB 1.497 6 residues pruned to eliminate duplicates Z: 9 5.831 2.025 0.225 0.722 0.875 0.750 CB 0.777 9 residues pruned to eliminate duplicates Z: 6 7.354 1.600 0.865 0.540 0.800 0.600 N 1.324 Z: 7 5.642 1.845 0.191 0.697 0.833 0.833 CB 1.050 13 residues pruned to eliminate duplicates Z: 18 9.255 1.874 0.088 0.480 0.882 0.353 CB 1.273 12 residues pruned to eliminate duplicates Z: 10 13.499 1.888 0.632 0.758 0.889 0.556 N 1.306 10 residues pruned to eliminate duplicates Z: 9 4.205 1.812 -0.120 0.279 0.875 0.625 O 1.367 9 residues pruned to eliminate duplicates Z: 10 6.338 1.707 0.217 0.382 0.889 0.333 N 1.296 9 residues pruned to eliminate duplicates Z: 7 4.555 1.898 0.136 0.488 1.000 0.833 CB 0.873 Z: 12 9.184 1.800 0.480 0.467 0.818 0.455 N 1.313 12 residues pruned to eliminate duplicates Z: 6 2.744 1.439 0.365 0.369 0.800 0.600 CB 0.898 Z: 6 2.749 1.853 0.760 0.100 0.600 0.600 N 1.047 Z: 8 5.454 1.824 0.233 0.672 1.000 0.714 CB 0.782 8 residues pruned to eliminate duplicates Z: 8 3.111 2.130 0.165 0.466 0.571 0.571 CB 0.859 Z: 6 4.180 1.642 -0.057 0.790 1.000 0.800 CB 0.936 Z: 8 6.131 1.654 0.026 0.678 1.000 0.571 CB 1.159 6 residues pruned to eliminate duplicates Z: 12 12.711 1.848 0.379 0.786 0.909 0.727 CB 1.286 11 residues pruned to eliminate duplicates Z: 8 4.901 2.361 0.123 0.489 0.714 0.286 CB 0.989 10 residues pruned to eliminate duplicates Z: 11 4.363 1.912 0.372 0.245 0.600 0.200 CB 1.178 11 residues pruned to eliminate duplicates Z: 6 9.333 2.032 0.130 0.814 1.000 1.000 CB 1.383 8 residues pruned to eliminate duplicates Z: 7 6.507 1.707 0.266 0.572 0.833 0.667 CB 1.377 7 residues pruned to eliminate duplicates Z: 7 4.043 1.916 -0.180 0.612 0.833 0.667 CB 1.133 7 residues pruned to eliminate duplicates Z: 13 11.481 1.788 0.382 0.789 0.917 0.417 CB 1.135 13 residues pruned to eliminate duplicates Z: 13 13.065 1.709 0.572 0.794 0.833 0.750 CB 1.302 13 residues pruned to eliminate duplicates Z: 7 3.483 1.435 0.299 0.350 0.833 0.667 O 1.077 Z: 10 6.662 1.746 0.495 0.604 0.889 0.444 CB 0.867 10 residues pruned to eliminate duplicates Z: 8 8.763 1.890 0.613 0.497 0.857 0.571 N 1.271 Z: 9 7.029 1.658 0.449 0.509 0.875 0.750 CB 1.172 7 residues pruned to eliminate duplicates Z: 10 11.188 2.068 0.133 0.851 0.889 0.889 CB 1.325 10 residues pruned to eliminate duplicates Z: 6 3.164 1.580 0.584 0.336 0.800 0.600 CB 0.845 Z: 6 5.296 1.571 0.574 0.633 0.800 0.600 N 1.057 Z: 9 4.018 1.884 0.205 0.417 1.000 0.375 CB 0.683 7 residues pruned to eliminate duplicates Z: 26 8.746 1.995 0.221 0.322 0.800 0.440 CB 1.092 26 residues pruned to eliminate duplicates Z: 14 11.711 1.983 0.282 0.700 0.923 0.385 CB 1.154 13 residues pruned to eliminate duplicates Z: 6 4.030 1.598 0.842 0.475 0.800 0.800 CB 0.785 Z: 6 4.820 1.616 0.334 0.726 0.800 0.600 O 1.019 Z: 15 5.173 1.756 0.011 0.265 0.857 0.286 CB 1.188 15 residues pruned to eliminate duplicates Z: 21 11.703 2.098 0.075 0.516 0.850 0.550 CB 1.343 25 residues pruned to eliminate duplicates Z: 6 5.598 1.701 -0.160 0.840 1.000 1.000 CB 1.307 Z: 7 6.417 1.807 0.447 0.699 0.833 0.667 CB 1.002 5 residues pruned to eliminate duplicates Z: 7 2.194 1.736 0.091 0.318 0.833 0.500 N 0.694 7 residues pruned to eliminate duplicates Z: 7 3.101 1.781 0.427 0.475 0.833 0.333 CB 0.613 Z: 7 3.006 1.627 0.201 0.455 0.667 0.167 N 0.986 Z: 9 3.574 1.923 0.396 0.349 0.625 0.250 CB 0.887 Z: 11 18.808 2.012 0.666 0.842 1.000 0.800 CB 1.322 11 residues pruned to eliminate duplicates Z: 7 2.214 1.425 0.579 0.345 0.667 0.500 CB 0.713 Z: 10 5.740 1.702 0.692 0.660 0.889 0.778 CB 0.644 10 residues pruned to eliminate duplicates Z: 7 5.996 1.254 0.799 0.749 0.833 0.667 CB 1.042 Z: 6 5.268 1.199 1.584 0.443 0.800 0.600 N 1.008 Z: 10 14.875 1.939 0.369 0.769 1.000 0.667 CA 1.472 10 residues pruned to eliminate duplicates Z: 6 6.766 1.673 0.220 0.673 1.000 0.400 CB 1.263 Z: 7 7.957 1.949 0.502 0.593 0.833 0.333 CB 1.218 Z: 6 3.005 1.358 0.804 0.389 0.600 0.400 CB 1.029 Z: 7 5.511 1.831 0.516 0.798 0.667 0.667 CB 0.937 7 residues pruned to eliminate duplicates Z: 6 2.283 1.310 0.628 0.367 0.800 0.400 CB 0.690 Z: 8 8.540 1.839 0.271 0.873 1.000 0.857 CB 1.006 Z: 23 13.305 2.191 0.219 0.426 0.864 0.545 CB 1.328 24 residues pruned to eliminate duplicates Z: 9 2.843 1.395 0.288 0.484 0.625 0.375 CB 0.909 Z: 7 6.078 1.744 0.135 0.665 0.833 0.833 CB 1.291 Z: 8 3.887 1.795 -0.193 0.544 0.857 0.571 CB 1.134 Z: 12 4.112 1.620 0.233 0.260 0.727 0.273 CB 1.122 7 residues pruned to eliminate duplicates 6 1.959 1.593 -0.217 0.458 1.000 0.400 CB 0.733 ? Z: 13 5.496 1.789 0.237 0.212 0.833 0.250 O 1.208 18 residues pruned to eliminate duplicates Z: 7 5.287 1.940 0.314 0.533 0.833 0.500 CB 0.984 Z: 6 6.734 1.650 0.470 0.758 0.800 0.600 N 1.234 8 1.969 1.200 0.250 0.212 0.714 0.429 CB 0.977 ? Z: 10 3.324 1.655 -0.143 0.313 0.778 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 9 5.207 1.712 0.363 0.584 0.875 0.375 CB 0.832 7 residues pruned to eliminate duplicates Z: 8 6.250 1.510 0.935 0.519 0.714 0.571 N 1.110 Z: 12 5.721 1.604 0.643 0.430 0.818 0.455 N 0.860 10 residues pruned to eliminate duplicates 6 1.187 1.296 0.173 0.360 0.800 0.400 CB 0.507 ? Z: 7 4.021 1.728 0.469 0.425 0.667 0.333 N 1.048 7 residues pruned to eliminate duplicates Z: 10 6.587 1.829 0.321 0.535 0.778 0.444 N 1.128 10 residues pruned to eliminate duplicates Z: 9 3.933 1.549 0.650 0.432 0.750 0.375 N 0.778 Z: 6 3.409 1.538 0.476 0.231 0.800 0.200 CA 1.148 Z: 6 3.694 1.524 0.617 0.559 0.800 0.600 CB 0.791 Z: 7 2.166 1.553 0.339 0.237 0.667 0.500 CB 0.865 Z: 6 5.724 2.079 0.435 0.594 1.000 0.800 CB 0.784 Z: 12 9.905 2.036 0.270 0.413 0.909 0.545 CB 1.391 12 residues pruned to eliminate duplicates Z: 8 5.809 1.669 0.275 0.425 0.857 0.429 N 1.302 20 residues pruned to eliminate duplicates Z: 9 10.196 2.154 0.412 0.500 0.875 0.375 CB 1.354 Z: 6 5.253 1.497 0.488 0.428 1.000 0.600 N 1.137 Z: 10 9.713 2.114 0.461 0.446 0.778 0.333 CB 1.425 17 residues pruned to eliminate duplicates Z: 9 7.390 1.912 0.327 0.577 0.875 0.500 CB 1.093 8 residues pruned to eliminate duplicates 6 0.633 1.176 0.702 0.100 0.600 0.400 CB 0.393 ? Z: 9 7.721 1.873 0.417 0.715 0.750 0.750 CB 1.129 10 residues pruned to eliminate duplicates Z: 6 2.306 1.437 0.146 0.397 0.800 0.400 CB 0.873 Z: 6 2.847 1.972 0.291 0.704 0.600 0.400 CB 0.693 6 residues pruned to eliminate duplicates Z: 7 3.953 1.745 0.027 0.576 0.833 0.500 CB 1.004 Using tripeptides from previous cycle as seeds Z: 13 7.073 1.804 0.381 0.325 0.917 0.167 CB 1.084 13 residues pruned to eliminate duplicates Z: 6 5.316 1.838 0.219 0.556 1.000 0.400 CB 1.004 6 residues pruned to eliminate duplicates Z: 10 7.576 1.966 0.178 0.355 0.889 0.444 CB 1.436 10 residues pruned to eliminate duplicates Z: 11 7.309 1.933 0.304 0.433 0.700 0.600 CB 1.404 11 residues pruned to eliminate duplicates Z: 11 11.109 1.918 0.388 0.558 1.000 0.600 CB 1.248 10 residues pruned to eliminate duplicates Z: 7 5.884 1.609 0.852 0.419 0.833 0.333 CB 1.053 Z: 10 7.740 1.825 0.331 0.471 1.000 0.556 CB 1.094 17 residues pruned to eliminate duplicates Z: 10 18.074 2.031 0.460 0.739 1.000 0.778 CB 1.640 10 residues pruned to eliminate duplicates Z: 9 16.287 2.092 0.398 0.733 1.000 0.875 CB 1.597 9 residues pruned to eliminate duplicates Z: 11 11.826 1.879 0.368 0.636 0.900 0.800 CB 1.424 11 residues pruned to eliminate duplicates Z: 9 14.497 2.098 0.538 0.669 0.875 0.875 CA 1.553 9 residues pruned to eliminate duplicates Z: 10 12.245 2.020 0.419 0.556 0.889 0.556 N 1.517 10 residues pruned to eliminate duplicates Z: 10 10.447 2.008 0.421 0.606 0.778 0.778 N 1.419 10 residues pruned to eliminate duplicates Z: 9 13.664 2.060 0.402 0.753 0.875 0.875 CA 1.526 9 residues pruned to eliminate duplicates Z: 11 17.017 1.907 0.634 0.692 1.000 0.500 N 1.449 11 residues pruned to eliminate duplicates Z: 8 7.069 1.587 0.650 0.413 0.857 0.571 N 1.303 8 residues pruned to eliminate duplicates Z: 8 9.226 1.846 0.283 0.468 1.000 0.571 N 1.520 10 residues pruned to eliminate duplicates Z: 6 3.369 1.848 -0.015 0.293 0.800 0.200 CB 1.305 6 residues pruned to eliminate duplicates 6 1.960 1.879 -0.221 0.375 0.600 0.200 CB 1.141 ? Z: 11 5.260 1.983 0.028 0.263 0.800 0.400 CB 1.337 11 residues pruned to eliminate duplicates Z: 13 4.693 1.767 -0.044 0.268 0.833 0.417 CB 1.253 13 residues pruned to eliminate duplicates Z: 13 6.080 1.879 -0.020 0.336 0.833 0.333 CB 1.368 13 residues pruned to eliminate duplicates Z: 9 4.343 1.792 -0.034 0.225 1.000 0.250 N 1.224 9 residues pruned to eliminate duplicates Z: 10 5.573 1.814 0.113 0.255 0.889 0.444 CB 1.373 10 residues pruned to eliminate duplicates Z: 6 6.169 1.668 0.731 0.333 1.000 0.200 CB 1.147 Z: 7 12.312 1.996 0.506 0.693 1.000 0.667 CA 1.402 7 residues pruned to eliminate duplicates Z: 7 10.407 1.888 0.253 0.817 1.000 1.000 N 1.363 7 residues pruned to eliminate duplicates Z: 8 8.845 1.839 0.575 0.600 0.857 0.714 N 1.225 8 residues pruned to eliminate duplicates Z: 12 6.529 1.669 0.457 0.453 0.818 0.364 CB 1.038 8 residues pruned to eliminate duplicates Z: 7 12.856 1.946 0.523 0.804 1.000 0.833 CA 1.359 7 residues pruned to eliminate duplicates Z: 8 11.779 1.995 0.211 0.650 1.000 0.714 CA 1.603 8 residues pruned to eliminate duplicates Z: 7 10.167 1.845 0.580 0.618 1.000 0.667 CB 1.274 7 residues pruned to eliminate duplicates Z: 10 9.957 2.263 0.407 0.393 0.778 0.333 CB 1.500 10 residues pruned to eliminate duplicates Z: 7 8.370 2.248 0.584 0.265 0.833 0.167 N 1.505 7 residues pruned to eliminate duplicates Z: 9 5.103 2.245 0.564 0.115 0.750 0.125 CB 1.114 9 residues pruned to eliminate duplicates Z: 9 7.890 2.265 0.291 0.356 0.875 0.375 CB 1.274 9 residues pruned to eliminate duplicates Z: 9 9.204 2.374 0.408 0.354 0.750 0.250 CB 1.520 9 residues pruned to eliminate duplicates Z: 10 8.475 2.185 0.452 0.384 0.778 0.333 CB 1.294 10 residues pruned to eliminate duplicates Z: 11 5.536 2.181 0.175 0.270 0.700 0.400 CB 1.267 11 residues pruned to eliminate duplicates Z: 10 11.698 1.829 0.305 0.855 0.889 0.778 CB 1.357 8 residues pruned to eliminate duplicates Z: 9 18.768 1.972 0.469 0.840 1.000 0.750 CA 1.710 10 residues pruned to eliminate duplicates Z: 9 14.176 1.927 0.192 0.780 1.000 0.625 O 1.706 9 residues pruned to eliminate duplicates Z: 9 15.889 1.945 0.742 0.748 0.875 0.625 N 1.519 9 residues pruned to eliminate duplicates Z: 10 15.811 1.921 0.604 0.597 1.000 0.444 N 1.559 9 residues pruned to eliminate duplicates Z: 9 17.218 2.013 0.524 0.814 1.000 0.625 CB 1.510 9 residues pruned to eliminate duplicates Z: 12 11.229 1.692 0.689 0.528 0.909 0.727 CB 1.268 12 residues pruned to eliminate duplicates Z: 11 12.280 1.808 0.670 0.581 0.900 0.600 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 4.404 1.521 0.461 0.359 0.750 0.125 CB 1.088 Z: 6 5.117 1.892 0.537 0.352 0.800 0.200 CB 1.154 6 residues pruned to eliminate duplicates Z: 9 6.815 1.887 0.613 0.290 0.750 0.250 CB 1.336 6 residues pruned to eliminate duplicates Z: 6 4.602 1.502 0.643 0.530 0.800 0.600 N 1.012 Z: 8 6.095 1.366 0.910 0.641 0.857 0.429 CB 0.903 5 residues pruned to eliminate duplicates Z: 8 9.395 1.671 0.633 0.583 1.000 0.429 O 1.201 15 residues pruned to eliminate duplicates Z: 6 6.921 1.674 0.380 0.565 1.000 0.200 CB 1.257 6 residues pruned to eliminate duplicates Z: 6 4.485 1.772 0.113 0.553 0.800 0.400 CB 1.208 6 residues pruned to eliminate duplicates Z: 9 5.000 1.747 0.124 0.442 0.750 0.375 N 1.274 8 residues pruned to eliminate duplicates Z: 6 9.813 1.992 0.174 0.787 1.000 0.600 CA 1.458 6 residues pruned to eliminate duplicates Z: 6 4.682 1.822 0.011 0.566 1.000 0.600 CB 1.066 Z: 6 3.628 1.688 0.628 0.329 0.600 0.200 CA 1.186 Z: 6 2.739 1.747 0.587 0.438 0.400 0.200 CB 1.177 6 residues pruned to eliminate duplicates Z: 8 5.303 1.788 0.505 0.327 0.714 0.571 CB 1.260 6 residues pruned to eliminate duplicates Z: 9 5.910 1.750 0.365 0.481 0.875 0.625 N 1.019 7 residues pruned to eliminate duplicates Z: 9 7.078 1.518 0.433 0.633 1.000 0.750 CB 1.016 8 residues pruned to eliminate duplicates Z: 8 6.859 1.818 0.210 0.564 1.000 0.857 CB 1.108 8 residues pruned to eliminate duplicates Z: 7 4.259 1.845 0.229 0.493 0.833 0.500 CB 0.927 7 residues pruned to eliminate duplicates Z: 8 9.246 1.933 0.956 0.476 1.000 0.571 CB 0.947 10 residues pruned to eliminate duplicates Z: 10 3.172 1.771 0.710 0.381 0.889 0.444 CB 0.446 10 residues pruned to eliminate duplicates Z: 6 3.049 1.934 0.768 0.230 0.800 0.200 CB 0.683 4 residues pruned to eliminate duplicates Z: 7 8.481 1.888 0.493 0.693 0.833 0.667 CB 1.236 6 residues pruned to eliminate duplicates Z: 8 7.092 1.919 0.337 0.696 0.857 0.571 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 5.481 2.074 0.163 0.436 0.800 0.400 CB 1.357 7 residues pruned to eliminate duplicates Z: 9 7.263 1.859 0.425 0.688 0.750 0.625 CB 1.088 8 residues pruned to eliminate duplicates Z: 15 16.719 1.886 0.282 0.877 1.000 0.714 CB 1.342 12 residues pruned to eliminate duplicates Z: 15 16.269 1.935 0.140 0.883 1.000 0.786 CB 1.425 15 residues pruned to eliminate duplicates Z: 14 21.213 1.922 0.398 0.911 1.000 1.000 CB 1.552 12 residues pruned to eliminate duplicates Z: 15 18.170 1.985 0.234 0.894 0.929 0.857 N 1.532 16 residues pruned to eliminate duplicates Z: 15 19.625 1.947 0.390 0.856 1.000 0.714 N 1.429 15 residues pruned to eliminate duplicates Z: 12 15.661 1.881 0.305 0.927 1.000 0.909 CB 1.348 12 residues pruned to eliminate duplicates Z: 9 4.145 1.963 0.552 0.374 0.500 0.500 N 1.100 Z: 11 13.993 2.059 0.256 0.819 1.000 0.700 CB 1.297 12 residues pruned to eliminate duplicates Z: 12 18.859 2.001 0.433 0.848 1.000 0.818 N 1.471 11 residues pruned to eliminate duplicates Z: 10 15.113 2.135 0.119 0.856 1.000 0.889 CB 1.555 10 residues pruned to eliminate duplicates Z: 10 14.150 2.152 0.481 0.828 0.889 0.667 N 1.254 10 residues pruned to eliminate duplicates Z: 7 5.650 1.837 0.464 0.582 0.667 0.167 CB 1.188 7 residues pruned to eliminate duplicates Z: 10 8.551 1.926 0.699 0.652 0.778 0.333 N 0.973 10 residues pruned to eliminate duplicates Z: 12 17.504 1.945 0.413 0.875 1.000 0.727 N 1.397 12 residues pruned to eliminate duplicates Z: 7 3.340 1.285 0.424 0.336 0.833 0.167 N 1.070 7 residues pruned to eliminate duplicates Z: 14 17.995 2.115 0.443 0.672 1.000 0.462 CB 1.396 20 residues pruned to eliminate duplicates Z: 6 4.740 1.840 0.501 0.364 0.800 0.400 CB 1.110 6 residues pruned to eliminate duplicates Z: 13 16.124 2.115 0.276 0.639 1.000 0.500 CB 1.515 13 residues pruned to eliminate duplicates Z: 8 4.667 1.528 0.181 0.531 1.000 0.429 CA 0.948 8 residues pruned to eliminate duplicates Z: 12 6.393 1.645 0.319 0.370 0.818 0.273 CB 1.248 6 residues pruned to eliminate duplicates Z: 6 7.524 1.893 0.310 0.510 1.000 0.600 N 1.344 7 residues pruned to eliminate duplicates Z: 6 9.036 1.840 0.543 0.526 1.000 0.200 N 1.386 6 residues pruned to eliminate duplicates Z: 28 15.530 2.168 0.344 0.442 0.815 0.444 CB 1.337 29 residues pruned to eliminate duplicates Z: 6 5.310 1.717 0.725 0.246 1.000 0.400 CA 1.075 6 residues pruned to eliminate duplicates Z: 25 13.892 2.132 0.204 0.433 0.875 0.458 CB 1.353 21 residues pruned to eliminate duplicates Z: 7 5.638 1.603 1.138 0.200 0.833 0.167 CB 1.152 7 residues pruned to eliminate duplicates Z: 22 13.268 2.188 0.204 0.400 0.857 0.381 CB 1.425 22 residues pruned to eliminate duplicates Z: 21 10.542 2.129 0.284 0.354 0.800 0.400 CB 1.262 21 residues pruned to eliminate duplicates Z: 11 8.254 2.135 0.416 0.417 0.700 0.200 CB 1.345 19 residues pruned to eliminate duplicates Z: 9 12.880 2.018 0.546 0.539 1.000 0.250 CB 1.405 9 residues pruned to eliminate duplicates Z: 10 10.385 2.039 0.565 0.461 0.889 0.333 CB 1.269 10 residues pruned to eliminate duplicates Z: 12 6.881 2.082 0.512 0.430 0.636 0.182 CB 1.114 12 residues pruned to eliminate duplicates Z: 6 7.339 1.875 0.640 0.681 0.800 0.200 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 8.508 1.638 0.482 0.710 1.000 0.667 O 1.182 7 residues pruned to eliminate duplicates Z: 10 4.868 1.507 0.268 0.454 0.889 0.444 CB 1.001 Z: 8 6.359 1.633 0.160 0.678 1.000 0.571 CB 1.078 9 residues pruned to eliminate duplicates Z: 7 5.684 1.659 0.436 0.626 0.833 0.333 CB 1.037 7 residues pruned to eliminate duplicates Z: 8 6.116 1.571 0.388 0.544 0.857 0.000 CB 1.184 8 residues pruned to eliminate duplicates Z: 10 9.573 2.150 0.441 0.456 0.889 0.444 N 1.211 10 residues pruned to eliminate duplicates Z: 9 11.156 2.126 0.245 0.641 0.875 0.625 CB 1.492 9 residues pruned to eliminate duplicates Z: 10 12.218 1.930 0.362 0.560 0.889 0.556 CB 1.645 10 residues pruned to eliminate duplicates Z: 11 8.700 1.838 0.358 0.601 0.800 0.600 CB 1.251 11 residues pruned to eliminate duplicates Z: 9 12.712 2.046 0.499 0.616 0.875 0.500 CB 1.501 9 residues pruned to eliminate duplicates Z: 9 19.749 2.145 0.540 0.742 1.000 0.750 CB 1.702 9 residues pruned to eliminate duplicates Z: 9 17.569 2.126 0.405 0.723 1.000 0.500 CB 1.700 9 residues pruned to eliminate duplicates Z: 13 13.661 2.032 0.481 0.572 0.917 0.417 CB 1.334 11 residues pruned to eliminate duplicates Z: 12 20.542 2.192 0.749 0.605 1.000 0.455 CB 1.462 12 residues pruned to eliminate duplicates Z: 12 19.429 2.138 0.789 0.580 0.909 0.545 CB 1.559 12 residues pruned to eliminate duplicates Z: 10 27.082 2.245 0.733 0.825 1.000 0.889 N 1.751 10 residues pruned to eliminate duplicates Z: 9 26.534 2.350 0.860 0.702 1.000 0.500 CB 1.786 9 residues pruned to eliminate duplicates Z: 14 19.514 2.155 0.649 0.554 1.000 0.308 CB 1.446 14 residues pruned to eliminate duplicates Z: 13 12.062 2.060 0.611 0.531 0.750 0.333 CB 1.357 13 residues pruned to eliminate duplicates Z: 12 18.277 2.123 1.048 0.626 0.818 0.545 CB 1.376 12 residues pruned to eliminate duplicates Z: 9 7.014 2.016 0.388 0.523 0.750 0.250 CB 1.156 9 residues pruned to eliminate duplicates Z: 9 5.534 2.100 0.203 0.551 0.625 0.250 CB 1.179 9 residues pruned to eliminate duplicates Z: 11 16.145 2.041 0.529 0.662 1.000 0.400 CB 1.408 11 residues pruned to eliminate duplicates Z: 13 10.588 1.934 0.410 0.708 0.917 0.667 CB 1.012 13 residues pruned to eliminate duplicates Z: 12 11.970 2.030 0.444 0.691 1.000 0.636 N 1.033 12 residues pruned to eliminate duplicates Z: 16 9.002 1.861 0.470 0.487 0.867 0.400 N 0.994 16 residues pruned to eliminate duplicates Z: 17 13.358 1.793 0.634 0.674 0.938 0.500 CB 1.035 17 residues pruned to eliminate duplicates Z: 18 10.887 1.891 0.617 0.471 0.824 0.471 CB 1.080 18 residues pruned to eliminate duplicates Z: 9 3.222 1.828 0.377 0.393 0.625 0.375 N 0.811 9 residues pruned to eliminate duplicates Z: 9 8.400 1.879 0.513 0.717 1.000 0.625 CB 0.858 10 residues pruned to eliminate duplicates Z: 10 9.602 1.646 0.644 0.763 0.889 0.667 CB 1.054 10 residues pruned to eliminate duplicates Z: 14 11.565 2.059 0.327 0.708 0.923 0.769 CB 1.052 14 residues pruned to eliminate duplicates 279 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 9 E: 6 F: 6 G: 10 H: 7 I: 12 J: 11 K: 9 L: 11 M: 12 N: 9 O: 6 P: 8 Q: 10 R: 9 S: 16 T: 20 U: 31 V: 9 W: 10 X: 8 Y: 12 Z: 18 CC for partial structure against native data = 12.24 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.504, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.641, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.645, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.644, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3402 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 645 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.019 2.065 0.072 0.877 1.000 0.714 CB 1.614 B: 8 16.396 1.837 0.646 0.815 1.000 0.571 CB 1.559 C: 7 14.085 1.932 0.590 0.745 1.000 0.667 C 1.503 7 residues pruned to eliminate duplicates D: 7 8.907 2.182 0.220 0.446 1.000 0.833 N 1.445 E: 6 5.202 1.959 0.260 0.555 0.800 0.800 CB 1.117 F: 11 14.703 2.016 0.605 0.754 0.900 0.800 CB 1.273 G: 9 9.128 2.081 0.342 0.541 1.000 0.625 CB 1.110 9 residues pruned to eliminate duplicates H: 11 17.038 1.954 0.443 0.835 1.000 0.700 CB 1.432 11 residues pruned to eliminate duplicates I: 8 15.994 2.101 0.410 0.810 1.000 0.571 CB 1.558 8 residues pruned to eliminate duplicates J: 30 15.885 2.125 0.313 0.416 0.862 0.379 CB 1.339 K: 14 11.024 1.727 0.074 0.898 1.000 0.615 CB 1.180 L: 13 15.365 1.886 0.275 0.899 1.000 0.917 CB 1.317 12 residues pruned to eliminate duplicates M: 8 11.241 1.817 0.803 0.789 1.000 0.714 N 1.006 N: 13 7.259 2.086 0.472 0.421 0.750 0.500 CB 0.987 13 residues pruned to eliminate duplicates O: 8 14.499 1.985 0.590 0.877 1.000 0.857 CB 1.260 8 residues pruned to eliminate duplicates P: 9 4.631 1.725 0.533 0.420 0.750 0.375 CB 0.898 Q: 9 7.145 1.903 0.186 0.354 1.000 0.625 CB 1.312 R: 7 6.739 2.044 0.102 0.555 0.833 0.500 CB 1.389 S: 7 5.417 1.885 0.305 0.532 0.833 0.500 CB 1.045 T: 7 4.408 1.655 0.193 0.386 0.833 0.667 CB 1.234 7 1.542 1.906 -0.020 0.499 0.667 0.333 CB 0.506 ? U: 7 4.185 1.690 0.694 0.488 0.667 0.500 CB 0.906 V: 7 9.629 1.841 0.151 0.721 1.000 1.000 CB 1.519 W: 8 7.930 1.897 0.046 0.646 0.857 0.714 CB 1.539 8 residues pruned to eliminate duplicates X: 6 2.365 1.836 0.425 0.287 0.600 0.400 CB 0.856 Y: 7 6.859 1.991 0.203 0.385 0.833 0.500 CB 1.585 9 residues pruned to eliminate duplicates Z: 8 6.841 1.753 0.180 0.612 0.857 0.571 N 1.312 8 residues pruned to eliminate duplicates Z: 10 10.889 1.756 0.413 0.689 0.889 0.444 CA 1.385 10 residues pruned to eliminate duplicates Z: 10 13.975 2.028 0.633 0.779 0.889 0.778 CB 1.238 Z: 10 13.817 2.105 0.240 0.862 1.000 0.778 CB 1.296 10 residues pruned to eliminate duplicates Z: 9 8.680 1.833 0.422 0.773 0.875 0.625 CB 1.057 Z: 8 7.082 2.009 0.412 0.802 0.857 0.857 CB 0.845 Z: 16 9.959 1.669 0.205 0.872 0.867 0.733 CB 1.074 16 residues pruned to eliminate duplicates Z: 14 12.542 1.769 0.135 0.908 1.000 0.923 CB 1.230 14 residues pruned to eliminate duplicates Z: 6 3.317 1.613 0.260 0.578 0.800 0.600 CB 0.846 Z: 8 9.693 1.974 0.189 0.555 1.000 0.714 CB 1.479 7 residues pruned to eliminate duplicates Z: 6 3.361 1.731 0.726 0.277 0.600 0.400 CB 1.079 Z: 26 14.910 2.129 0.328 0.437 0.880 0.520 CB 1.279 23 residues pruned to eliminate duplicates Z: 9 6.909 1.846 0.254 0.679 0.875 0.750 CB 1.023 Z: 7 5.261 1.505 0.825 0.362 0.833 0.500 CB 1.089 Z: 8 7.906 1.966 0.030 0.555 1.000 0.429 CB 1.399 8 residues pruned to eliminate duplicates Z: 9 5.666 1.875 0.498 0.742 0.875 0.750 CB 0.656 Z: 6 12.941 2.232 0.583 0.817 0.800 0.800 CB 1.555 7 residues pruned to eliminate duplicates Z: 9 9.230 1.906 0.425 0.560 0.875 0.750 CB 1.295 9 residues pruned to eliminate duplicates Z: 12 12.949 2.154 0.398 0.789 0.909 0.545 CB 1.107 15 residues pruned to eliminate duplicates Z: 13 6.871 1.516 0.492 0.678 0.750 0.583 CB 0.992 Z: 6 4.945 2.144 0.169 0.643 0.800 0.800 CB 0.965 Z: 9 4.041 1.584 0.253 0.307 0.750 0.500 CB 1.189 6 0.890 1.701 1.020 0.790 0.800 0.400 CB 0.112 ? Z: 26 14.332 2.142 0.224 0.402 0.920 0.520 CB 1.318 26 residues pruned to eliminate duplicates Z: 21 13.667 1.937 0.336 0.481 0.850 0.300 N 1.416 Z: 8 6.179 2.081 0.091 0.865 1.000 0.857 CB 0.754 7 residues pruned to eliminate duplicates Z: 17 13.922 1.989 0.703 0.779 0.938 0.750 CB 0.857 14 residues pruned to eliminate duplicates Z: 6 5.452 1.684 0.163 0.791 0.800 0.600 CB 1.206 Z: 9 5.090 1.919 0.072 0.397 0.875 0.750 CB 1.114 9 residues pruned to eliminate duplicates Z: 7 12.834 1.831 0.441 0.803 1.000 0.667 CA 1.524 7 residues pruned to eliminate duplicates Z: 6 2.433 1.385 0.747 0.278 0.600 0.400 CB 0.963 Z: 15 16.793 1.989 0.237 0.836 1.000 0.786 N 1.365 15 residues pruned to eliminate duplicates Z: 6 4.349 1.727 0.383 0.554 0.600 0.600 N 1.288 Z: 7 5.580 1.894 0.576 0.303 0.667 0.333 O 1.426 8 residues pruned to eliminate duplicates Z: 8 5.822 1.741 0.052 0.537 1.000 0.429 O 1.158 Z: 6 4.957 1.443 0.371 0.559 1.000 0.800 CB 1.058 Z: 8 4.740 1.758 0.031 0.751 0.714 0.429 CB 1.106 Z: 10 5.384 1.728 0.315 0.498 0.667 0.222 CB 1.186 Z: 6 4.901 1.802 0.235 0.732 1.000 0.600 CB 0.799 Z: 6 2.640 1.820 -0.257 0.637 1.000 0.600 CB 0.769 5 residues pruned to eliminate duplicates Z: 10 3.286 1.571 0.092 0.330 0.889 0.667 CB 0.865 Z: 11 5.531 1.742 0.186 0.293 0.800 0.600 N 1.336 11 residues pruned to eliminate duplicates Z: 7 5.612 2.251 0.116 0.644 1.000 0.833 CB 0.797 7 residues pruned to eliminate duplicates Z: 9 14.228 2.111 0.808 0.660 0.875 0.750 CB 1.298 10 residues pruned to eliminate duplicates Z: 13 5.368 1.500 0.350 0.258 0.833 0.167 N 1.211 Z: 9 10.234 2.088 0.164 0.626 0.875 0.625 CB 1.510 9 residues pruned to eliminate duplicates Z: 9 5.219 1.731 0.137 0.509 0.875 0.625 CB 1.062 9 residues pruned to eliminate duplicates Z: 7 5.829 1.800 0.610 0.481 0.833 0.500 CB 1.005 Z: 6 3.197 2.364 -0.453 0.463 0.800 0.800 CB 1.435 6 residues pruned to eliminate duplicates Z: 9 7.448 2.008 0.129 0.838 1.000 0.875 CB 0.868 9 residues pruned to eliminate duplicates Z: 6 7.578 1.821 0.497 0.460 0.800 0.200 CA 1.620 8 residues pruned to eliminate duplicates Z: 7 11.841 2.036 0.178 0.806 1.000 0.500 N 1.544 7 residues pruned to eliminate duplicates 6 1.084 1.884 0.442 0.807 0.600 0.400 CB 0.228 ? Z: 6 2.997 1.291 0.003 0.473 1.000 0.800 CA 1.063 Z: 11 17.464 1.991 0.793 0.778 1.000 0.700 CB 1.210 11 residues pruned to eliminate duplicates Z: 6 2.826 1.555 0.229 0.382 1.000 0.400 CB 0.750 Z: 14 13.629 1.968 0.349 0.622 1.000 0.538 CB 1.269 14 residues pruned to eliminate duplicates Z: 8 5.230 1.515 0.370 0.828 1.000 0.429 CB 0.717 8 residues pruned to eliminate duplicates Z: 14 8.883 1.789 0.524 0.864 0.846 0.462 CB 0.783 9 residues pruned to eliminate duplicates Z: 10 17.255 2.063 0.489 0.748 1.000 0.556 CB 1.500 9 residues pruned to eliminate duplicates Z: 7 4.892 2.068 0.005 0.273 0.833 0.500 N 1.491 Z: 10 18.143 2.046 0.901 0.657 0.889 0.667 CB 1.511 10 residues pruned to eliminate duplicates Z: 6 3.365 1.574 0.358 0.493 0.600 0.400 N 1.183 6 residues pruned to eliminate duplicates Z: 7 4.775 1.555 0.276 0.599 0.833 0.667 N 1.073 Z: 10 5.913 1.612 0.431 0.571 1.000 0.556 CB 0.797 Z: 7 3.786 1.448 0.093 0.789 1.000 1.000 O 0.758 Z: 6 8.895 2.071 0.189 0.716 0.800 0.800 CA 1.660 6 residues pruned to eliminate duplicates Z: 8 4.079 1.903 0.216 0.260 0.714 0.286 N 1.228 Z: 10 7.011 2.059 0.318 0.248 0.778 0.222 CB 1.481 Z: 8 6.768 1.900 0.447 0.584 0.714 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 12 12.637 1.981 0.127 0.864 0.909 0.818 CB 1.377 12 residues pruned to eliminate duplicates Z: 6 4.601 1.742 0.070 0.518 0.800 0.600 CA 1.356 Z: 8 6.471 1.798 0.105 0.715 1.000 0.857 CB 1.013 Z: 6 5.777 1.415 0.793 0.530 1.000 0.400 N 0.989 Z: 7 4.796 1.696 0.537 0.709 0.667 0.500 CB 0.932 6 residues pruned to eliminate duplicates Z: 8 13.334 2.049 0.727 0.827 1.000 0.571 CB 1.073 8 residues pruned to eliminate duplicates Z: 12 12.364 2.013 0.570 0.710 0.909 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 7 3.055 1.433 0.249 0.792 1.000 0.833 CB 0.539 7 residues pruned to eliminate duplicates Z: 6 3.800 1.566 0.433 0.410 0.800 0.400 CB 1.040 Z: 9 6.101 1.726 0.394 0.373 0.875 0.250 CB 1.174 Z: 7 14.283 2.009 0.347 0.817 1.000 0.833 CA 1.635 7 residues pruned to eliminate duplicates Z: 7 3.375 1.796 -0.024 0.264 1.000 0.667 CB 1.028 7 residues pruned to eliminate duplicates Z: 18 12.495 2.026 0.260 0.507 0.882 0.471 CB 1.336 18 residues pruned to eliminate duplicates Z: 6 4.236 1.888 -0.037 0.627 1.000 0.800 CB 0.925 6 residues pruned to eliminate duplicates Z: 8 4.666 1.485 0.293 0.413 1.000 0.714 N 1.005 Z: 6 5.081 1.602 0.517 0.413 0.800 0.400 O 1.280 6 residues pruned to eliminate duplicates Z: 7 6.797 1.921 0.113 0.647 1.000 0.833 CB 1.132 6 residues pruned to eliminate duplicates Z: 9 6.255 1.640 0.879 0.353 0.750 0.500 CA 1.122 Z: 25 12.777 2.196 0.199 0.453 0.792 0.500 CB 1.312 25 residues pruned to eliminate duplicates Z: 6 2.225 1.790 0.026 0.139 1.000 0.600 CB 0.848 6 residues pruned to eliminate duplicates Z: 6 7.254 1.640 0.575 0.470 1.000 0.600 CB 1.295 6 0.563 1.815 0.871 0.478 0.400 0.400 CB 0.190 ? Z: 9 12.364 1.890 0.332 0.694 1.000 0.250 N 1.455 Z: 6 7.702 1.622 0.813 0.639 0.800 0.400 CB 1.286 Z: 8 6.206 1.460 0.889 0.696 0.714 0.571 N 0.996 6 residues pruned to eliminate duplicates Z: 8 2.850 1.771 0.150 0.346 0.714 0.429 CB 0.875 Z: 17 11.222 1.832 0.675 0.813 0.875 0.625 CB 0.795 16 residues pruned to eliminate duplicates 6 1.142 1.356 0.198 0.337 0.600 0.400 CB 0.626 ? Z: 9 15.315 2.057 0.427 0.783 1.000 0.500 CB 1.438 9 residues pruned to eliminate duplicates Z: 9 2.533 1.603 -0.098 0.265 0.875 0.250 CB 0.926 Z: 7 4.939 1.444 0.374 0.525 1.000 0.667 N 0.991 Z: 9 7.302 1.761 0.528 0.765 0.875 0.625 CB 0.867 9 residues pruned to eliminate duplicates Z: 10 16.736 2.105 0.555 0.791 0.889 0.667 CB 1.486 10 residues pruned to eliminate duplicates Z: 15 6.190 1.763 0.669 0.459 0.714 0.357 CB 0.821 Z: 7 3.417 1.501 0.168 0.348 1.000 0.500 CB 0.938 Z: 15 14.257 1.885 0.484 0.570 1.000 0.500 CB 1.273 15 residues pruned to eliminate duplicates Z: 7 5.048 1.580 0.787 0.424 1.000 0.500 N 0.790 Z: 6 3.715 1.687 0.259 0.552 0.800 0.800 CB 0.930 Z: 7 5.434 1.833 0.277 0.512 0.833 0.500 CB 1.124 Z: 9 3.912 1.486 0.646 0.186 0.750 0.375 C 1.100 Z: 6 4.643 1.578 0.874 0.652 0.800 0.600 CB 0.762 8 residues pruned to eliminate duplicates 6 1.216 1.294 0.894 0.294 0.600 0.400 N 0.466 ? Z: 6 5.746 1.513 1.044 0.572 0.800 0.800 O 0.969 Z: 8 4.041 1.482 0.675 0.222 1.000 0.429 N 0.852 Z: 8 3.115 1.993 -0.076 0.194 0.857 0.571 CB 1.074 8 residues pruned to eliminate duplicates 6 1.465 1.431 0.009 0.222 0.800 0.400 CB 0.787 ? Z: 6 3.308 1.853 0.002 0.672 0.800 0.800 CB 0.850 12 residues pruned to eliminate duplicates Z: 6 6.329 1.872 0.238 0.673 0.800 0.800 CB 1.301 Z: 8 7.466 1.927 0.302 0.711 0.857 0.714 CB 1.083 Z: 12 4.977 1.598 0.093 0.536 0.818 0.545 CB 1.014 9 residues pruned to eliminate duplicates Z: 11 11.323 1.932 0.510 0.512 0.900 0.500 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 2.581 1.188 0.196 0.330 1.000 0.600 N 0.979 Z: 8 5.955 1.688 0.148 0.722 1.000 0.571 CB 0.950 8 residues pruned to eliminate duplicates Z: 7 2.725 1.547 0.321 0.480 0.667 0.500 CB 0.834 Z: 7 2.209 1.271 0.847 0.401 0.833 0.500 O 0.512 Z: 6 2.556 1.405 0.769 0.425 0.800 0.400 CB 0.622 Z: 9 3.522 1.130 0.463 0.409 0.875 0.750 O 0.947 Z: 7 3.199 1.478 0.116 0.338 1.000 0.667 N 0.945 6 1.413 1.649 0.045 0.137 0.600 0.200 N 0.959 ? Z: 6 10.056 1.789 0.408 0.763 1.000 1.000 C 1.413 Z: 6 3.134 1.905 0.343 0.318 0.800 0.400 CB 0.838 Z: 17 5.994 1.571 0.189 0.821 1.000 0.562 CB 0.607 Z: 6 6.222 1.731 0.562 0.407 0.800 0.600 CA 1.417 Z: 9 5.881 1.524 0.620 0.602 0.875 0.625 CB 0.874 Z: 6 3.899 1.315 0.329 0.795 0.800 0.400 C 0.963 Z: 7 3.085 1.503 0.225 0.446 0.667 0.500 CA 1.084 7 residues pruned to eliminate duplicates 6 1.998 1.518 0.153 0.219 0.800 0.200 CB 0.888 ? Z: 9 9.489 1.873 0.126 0.732 0.875 0.750 CB 1.475 9 residues pruned to eliminate duplicates Z: 9 3.639 1.617 0.022 0.400 0.750 0.625 CB 1.154 Z: 7 2.610 1.121 0.694 0.280 1.000 0.333 N 0.720 Z: 6 4.763 1.949 -0.164 0.593 0.800 0.600 CB 1.495 6 residues pruned to eliminate duplicates Z: 7 4.472 1.758 0.453 0.834 1.000 0.833 CB 0.536 7 residues pruned to eliminate duplicates Z: 10 3.476 1.660 0.087 0.407 0.667 0.333 CB 1.062 4 residues pruned to eliminate duplicates 10 1.829 1.583 0.370 0.286 0.667 0.333 CB 0.536 ? Z: 11 8.290 1.714 0.283 0.448 0.900 0.700 CB 1.396 9 residues pruned to eliminate duplicates Z: 6 5.023 1.693 -0.038 0.639 1.000 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 6 3.766 1.125 1.184 0.736 0.800 0.400 N 0.693 Z: 6 2.173 1.478 0.654 0.285 0.800 0.400 CB 0.633 Z: 24 13.555 2.030 0.371 0.427 0.826 0.435 CB 1.327 24 residues pruned to eliminate duplicates Z: 9 5.586 1.689 0.509 0.310 0.750 0.250 CB 1.276 Z: 6 3.191 1.339 0.518 0.789 1.000 0.800 N 0.545 Using tripeptides from previous cycle as seeds 6 0.892 1.531 -0.158 0.440 0.800 0.400 CB 0.412 ? Z: 7 6.299 1.710 0.686 0.382 0.667 0.333 O 1.518 7 residues pruned to eliminate duplicates Z: 6 4.126 1.643 0.197 0.308 1.000 0.800 N 1.161 6 residues pruned to eliminate duplicates Z: 8 9.338 2.007 0.116 0.571 1.000 0.714 CB 1.471 8 residues pruned to eliminate duplicates Z: 8 9.397 2.016 0.111 0.576 1.000 0.714 CB 1.473 15 residues pruned to eliminate duplicates Z: 6 3.745 1.336 0.797 0.405 1.000 0.400 CB 0.771 Z: 6 4.615 1.853 -0.025 0.515 0.800 0.400 CB 1.407 6 residues pruned to eliminate duplicates Z: 6 2.301 1.843 0.091 0.474 0.400 0.000 CB 1.314 6 residues pruned to eliminate duplicates Z: 8 3.933 1.742 0.180 0.498 0.571 0.000 CB 1.268 8 residues pruned to eliminate duplicates Z: 7 6.392 1.804 0.414 0.365 0.833 0.333 CA 1.420 8 residues pruned to eliminate duplicates Z: 6 4.114 1.411 0.447 0.433 0.800 0.600 N 1.208 7 residues pruned to eliminate duplicates Z: 10 16.940 2.155 0.650 0.703 0.889 0.556 CB 1.485 10 residues pruned to eliminate duplicates Z: 10 14.010 2.040 0.546 0.621 0.889 0.444 N 1.487 10 residues pruned to eliminate duplicates Z: 8 16.077 2.232 0.421 0.662 1.000 0.714 N 1.649 8 residues pruned to eliminate duplicates Z: 10 11.260 2.131 0.428 0.580 0.778 0.444 CB 1.469 10 residues pruned to eliminate duplicates Z: 10 10.605 2.094 0.616 0.588 0.667 0.444 CB 1.440 10 residues pruned to eliminate duplicates Z: 10 15.709 2.154 0.607 0.622 0.889 0.556 CB 1.516 10 residues pruned to eliminate duplicates Z: 9 9.682 2.159 0.509 0.544 0.750 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 8 17.996 2.200 0.580 0.670 1.000 0.714 CB 1.672 8 residues pruned to eliminate duplicates Z: 6 8.296 2.115 0.593 0.208 1.000 0.600 N 1.556 6 residues pruned to eliminate duplicates Z: 7 6.293 1.762 0.465 0.310 0.833 0.667 N 1.474 7 residues pruned to eliminate duplicates Z: 6 9.520 2.094 0.418 0.591 0.800 0.600 CB 1.644 7 residues pruned to eliminate duplicates Z: 7 3.406 1.464 0.608 0.283 0.667 0.333 O 1.132 7 residues pruned to eliminate duplicates Z: 9 6.481 1.896 0.002 0.398 1.000 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 7 14.869 1.952 0.418 0.808 1.000 1.000 CB 1.676 7 residues pruned to eliminate duplicates Z: 8 13.365 2.004 0.322 0.649 1.000 0.571 CB 1.660 8 residues pruned to eliminate duplicates Z: 9 6.867 1.809 0.447 0.568 0.875 0.625 CB 0.992 9 residues pruned to eliminate duplicates Z: 10 10.382 1.689 0.583 0.521 0.889 0.556 CA 1.426 10 residues pruned to eliminate duplicates Z: 8 14.170 2.016 0.249 0.791 1.000 0.571 N 1.649 8 residues pruned to eliminate duplicates Z: 9 12.780 1.957 0.502 0.720 0.875 0.375 CA 1.440 9 residues pruned to eliminate duplicates Z: 9 11.594 2.031 0.192 0.707 0.875 0.500 CB 1.604 9 residues pruned to eliminate duplicates Z: 8 3.553 1.790 0.542 0.241 0.571 0.143 N 1.148 6 residues pruned to eliminate duplicates Z: 7 6.630 1.539 0.855 0.655 0.833 0.500 N 0.985 7 residues pruned to eliminate duplicates Z: 11 8.277 2.103 0.891 0.165 0.700 0.100 CB 1.413 10 residues pruned to eliminate duplicates Z: 7 4.823 2.028 0.440 0.246 0.667 0.000 CB 1.356 7 residues pruned to eliminate duplicates Z: 9 11.471 2.393 0.723 0.384 0.750 0.125 CB 1.484 9 residues pruned to eliminate duplicates Z: 8 7.740 2.400 0.684 0.242 0.714 0.143 CB 1.365 8 residues pruned to eliminate duplicates Z: 11 11.082 2.221 0.491 0.394 0.800 0.200 CB 1.480 11 residues pruned to eliminate duplicates Z: 9 18.707 1.929 0.791 0.832 1.000 0.500 CB 1.437 9 residues pruned to eliminate duplicates Z: 8 20.184 1.965 0.806 0.839 1.000 0.714 CB 1.606 8 residues pruned to eliminate duplicates Z: 9 18.567 1.997 0.580 0.793 1.000 0.875 N 1.609 9 residues pruned to eliminate duplicates Z: 12 12.221 1.920 0.558 0.555 0.818 0.364 CB 1.427 12 residues pruned to eliminate duplicates Z: 10 16.619 1.985 0.526 0.739 1.000 0.778 CB 1.476 10 residues pruned to eliminate duplicates Z: 11 11.548 1.810 0.879 0.605 0.900 0.700 CB 1.080 8 residues pruned to eliminate duplicates Z: 9 17.592 1.997 0.896 0.756 0.875 0.750 N 1.494 12 residues pruned to eliminate duplicates Z: 11 13.524 1.904 0.429 0.589 1.000 0.600 CB 1.444 11 residues pruned to eliminate duplicates Z: 8 10.252 1.993 0.365 0.743 0.857 0.571 CB 1.338 8 residues pruned to eliminate duplicates Z: 12 7.604 1.808 0.489 0.367 0.818 0.455 CB 1.200 8 residues pruned to eliminate duplicates Z: 10 5.558 1.745 0.148 0.454 0.778 0.333 CB 1.247 10 residues pruned to eliminate duplicates Z: 10 5.281 1.876 0.615 0.258 0.667 0.333 CB 1.150 10 residues pruned to eliminate duplicates Z: 10 5.512 1.795 0.485 0.374 0.778 0.111 CB 1.013 10 residues pruned to eliminate duplicates Z: 10 8.059 1.915 0.521 0.430 0.778 0.444 CB 1.275 16 residues pruned to eliminate duplicates Z: 6 6.240 1.892 0.355 0.626 1.000 0.200 CB 0.967 6 residues pruned to eliminate duplicates Z: 11 5.665 1.872 0.338 0.336 0.700 0.000 CB 1.223 11 residues pruned to eliminate duplicates Z: 10 6.223 1.906 0.459 0.414 0.778 0.222 CB 1.049 10 residues pruned to eliminate duplicates Z: 14 6.398 1.740 0.455 0.313 0.769 0.231 CB 1.120 14 residues pruned to eliminate duplicates Z: 12 4.815 1.646 0.191 0.363 0.727 0.182 CB 1.180 12 residues pruned to eliminate duplicates Z: 9 6.963 1.498 0.684 0.599 0.875 0.375 CB 1.014 12 residues pruned to eliminate duplicates Z: 7 5.641 1.651 0.322 0.447 0.833 0.333 O 1.337 6 residues pruned to eliminate duplicates Z: 8 5.825 1.577 0.264 0.593 0.857 0.429 O 1.180 8 residues pruned to eliminate duplicates Z: 9 5.569 1.721 0.353 0.456 0.875 0.250 CB 1.010 10 residues pruned to eliminate duplicates Z: 7 5.156 1.682 0.575 0.688 0.833 0.500 CB 0.802 7 residues pruned to eliminate duplicates Z: 8 5.381 1.974 0.388 0.514 0.714 0.571 CB 1.025 8 residues pruned to eliminate duplicates Z: 8 8.582 1.800 0.371 0.714 0.857 0.571 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 9.034 1.932 0.707 0.662 0.800 0.600 CB 1.319 7 residues pruned to eliminate duplicates Z: 10 4.431 1.606 0.380 0.334 0.667 0.333 CB 1.199 10 residues pruned to eliminate duplicates Z: 8 5.700 1.989 0.600 0.311 0.714 0.429 CB 1.168 7 residues pruned to eliminate duplicates Z: 6 6.759 1.557 0.584 0.625 1.000 0.000 N 1.090 6 residues pruned to eliminate duplicates Z: 10 6.393 1.816 0.411 0.417 0.778 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 10 7.168 1.848 0.517 0.375 0.889 0.556 CB 1.096 10 residues pruned to eliminate duplicates Z: 8 4.209 1.675 0.740 0.629 1.000 0.714 N 0.483 8 residues pruned to eliminate duplicates Z: 9 5.040 1.859 0.623 0.335 0.875 0.375 CB 0.809 8 residues pruned to eliminate duplicates Z: 8 5.047 1.685 0.523 0.428 1.000 0.286 N 0.801 8 residues pruned to eliminate duplicates Z: 7 4.312 1.885 0.824 0.248 0.833 0.167 CB 0.821 7 residues pruned to eliminate duplicates Z: 6 3.159 1.984 0.824 0.223 0.600 0.000 CB 0.900 6 residues pruned to eliminate duplicates Z: 9 5.367 1.889 0.659 0.376 1.000 0.250 CB 0.692 9 residues pruned to eliminate duplicates 6 1.641 1.822 0.577 0.256 0.600 0.200 CB 0.563 ? Z: 8 6.883 1.951 0.306 0.559 0.857 0.286 CB 1.124 7 residues pruned to eliminate duplicates Z: 8 6.986 2.023 0.234 0.634 0.857 0.714 CB 1.088 8 residues pruned to eliminate duplicates Z: 10 10.056 1.811 0.591 0.635 0.889 0.667 CB 1.153 8 residues pruned to eliminate duplicates Z: 17 17.926 1.890 0.217 0.885 1.000 0.938 CB 1.407 17 residues pruned to eliminate duplicates Z: 17 20.969 1.882 0.347 0.857 1.000 0.688 N 1.524 15 residues pruned to eliminate duplicates Z: 17 16.602 1.858 0.339 0.820 0.938 0.750 CB 1.348 16 residues pruned to eliminate duplicates Z: 16 19.837 1.888 0.453 0.861 1.000 0.867 N 1.372 16 residues pruned to eliminate duplicates Z: 6 2.064 2.026 0.533 0.586 0.600 0.600 N 0.456 6 residues pruned to eliminate duplicates Z: 10 4.087 1.874 0.186 0.467 0.778 0.778 N 0.814 10 residues pruned to eliminate duplicates Z: 10 11.696 2.078 0.029 0.863 1.000 0.778 N 1.338 10 residues pruned to eliminate duplicates Z: 12 13.997 2.063 0.240 0.799 1.000 0.727 N 1.271 13 residues pruned to eliminate duplicates Z: 13 17.034 1.873 0.356 0.913 1.000 0.750 CB 1.370 12 residues pruned to eliminate duplicates Z: 13 15.089 1.868 0.406 0.859 1.000 0.750 CB 1.221 13 residues pruned to eliminate duplicates Z: 9 6.441 1.893 0.412 0.334 0.750 0.250 CB 1.362 9 residues pruned to eliminate duplicates Z: 13 6.628 1.862 0.403 0.659 0.667 0.500 N 0.948 13 residues pruned to eliminate duplicates Z: 11 9.050 1.784 0.890 0.609 0.800 0.400 N 0.957 11 residues pruned to eliminate duplicates Z: 14 18.555 2.149 0.420 0.646 1.000 0.385 CB 1.471 23 residues pruned to eliminate duplicates Z: 6 5.308 1.692 0.564 0.528 0.800 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 15 13.287 1.980 0.274 0.600 1.000 0.500 N 1.279 15 residues pruned to eliminate duplicates Z: 15 16.592 1.962 0.475 0.617 1.000 0.429 CB 1.371 16 residues pruned to eliminate duplicates Z: 6 2.371 1.805 0.549 0.176 0.800 0.000 N 0.701 6 residues pruned to eliminate duplicates Z: 14 13.415 1.989 0.447 0.668 0.846 0.538 N 1.307 14 residues pruned to eliminate duplicates Z: 16 14.452 1.974 0.530 0.496 0.867 0.533 N 1.430 16 residues pruned to eliminate duplicates Z: 10 9.932 1.921 0.256 0.517 1.000 0.444 N 1.349 10 residues pruned to eliminate duplicates Z: 12 6.297 1.747 0.469 0.297 0.727 0.091 CB 1.276 12 residues pruned to eliminate duplicates Z: 18 12.474 2.063 0.346 0.446 0.824 0.353 CB 1.400 20 residues pruned to eliminate duplicates Z: 7 3.231 1.825 0.277 0.260 0.500 0.167 CB 1.489 7 residues pruned to eliminate duplicates Z: 21 14.937 2.016 0.417 0.548 0.850 0.250 CB 1.312 20 residues pruned to eliminate duplicates Z: 6 4.146 1.918 0.476 0.363 0.600 0.200 N 1.265 6 residues pruned to eliminate duplicates Z: 19 16.032 2.056 0.392 0.526 0.889 0.333 CB 1.448 19 residues pruned to eliminate duplicates Z: 8 5.455 1.822 0.416 0.287 0.714 0.143 CB 1.422 8 residues pruned to eliminate duplicates Z: 9 2.920 1.753 0.589 0.249 0.500 0.125 CB 0.990 9 residues pruned to eliminate duplicates Z: 26 14.715 2.112 0.316 0.442 0.840 0.520 CB 1.338 27 residues pruned to eliminate duplicates Z: 7 8.108 2.011 0.129 0.684 1.000 0.333 N 1.232 7 residues pruned to eliminate duplicates Z: 26 11.589 2.008 0.217 0.392 0.800 0.440 CB 1.330 26 residues pruned to eliminate duplicates Z: 20 13.595 1.959 0.608 0.425 0.737 0.474 N 1.452 19 residues pruned to eliminate duplicates Z: 7 9.643 2.056 0.758 0.472 0.667 0.167 N 1.681 7 residues pruned to eliminate duplicates Z: 23 15.495 2.255 0.296 0.473 0.818 0.545 CB 1.421 23 residues pruned to eliminate duplicates Z: 25 15.912 2.199 0.277 0.444 0.875 0.542 CB 1.400 25 residues pruned to eliminate duplicates Z: 6 2.078 1.595 0.211 0.403 0.800 0.400 CB 0.666 6 residues pruned to eliminate duplicates Z: 18 7.037 2.029 0.269 0.447 0.706 0.529 CB 0.991 18 residues pruned to eliminate duplicates Z: 32 18.214 2.070 0.367 0.540 0.871 0.452 CB 1.276 32 residues pruned to eliminate duplicates Z: 6 4.782 1.825 0.483 0.340 0.800 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 31 15.363 2.132 0.252 0.413 0.833 0.367 CB 1.380 31 residues pruned to eliminate duplicates Z: 27 15.481 2.168 0.339 0.430 0.846 0.462 CB 1.329 27 residues pruned to eliminate duplicates Z: 8 6.448 2.308 0.420 0.532 0.714 0.571 CB 1.009 8 residues pruned to eliminate duplicates Z: 17 15.373 2.245 0.526 0.419 0.875 0.438 CB 1.394 17 residues pruned to eliminate duplicates Z: 11 14.234 2.015 0.619 0.456 0.900 0.200 CB 1.603 11 residues pruned to eliminate duplicates Z: 28 15.309 2.152 0.340 0.438 0.852 0.370 CB 1.279 28 residues pruned to eliminate duplicates Z: 11 8.080 1.817 0.567 0.384 0.800 0.300 CB 1.269 11 residues pruned to eliminate duplicates Z: 8 5.845 1.803 0.182 0.375 0.857 0.143 CB 1.382 8 residues pruned to eliminate duplicates Z: 10 6.272 2.024 0.557 0.370 0.667 0.111 CB 1.144 10 residues pruned to eliminate duplicates Z: 9 9.267 1.752 0.538 0.715 0.875 0.750 CB 1.144 19 residues pruned to eliminate duplicates Z: 10 9.408 1.681 0.525 0.748 1.000 0.333 CB 0.981 10 residues pruned to eliminate duplicates Z: 10 8.012 1.765 0.175 0.562 1.000 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 7 9.725 1.859 0.426 0.610 1.000 0.333 CB 1.349 7 residues pruned to eliminate duplicates Z: 8 8.484 1.853 0.251 0.586 1.000 0.286 CA 1.274 8 residues pruned to eliminate duplicates Z: 11 8.522 1.717 0.354 0.656 1.000 0.600 CB 1.003 11 residues pruned to eliminate duplicates Z: 11 7.986 2.039 0.249 0.316 0.800 0.400 CB 1.520 10 residues pruned to eliminate duplicates Z: 6 7.037 1.838 0.103 0.454 1.000 0.600 N 1.628 Z: 6 5.093 1.761 0.428 0.279 0.800 0.400 N 1.453 12 residues pruned to eliminate duplicates Z: 9 18.400 2.184 0.519 0.725 1.000 0.375 CB 1.601 7 residues pruned to eliminate duplicates Z: 9 14.556 2.119 0.289 0.726 1.000 0.750 CB 1.537 9 residues pruned to eliminate duplicates Z: 9 11.141 2.127 0.452 0.634 0.750 0.500 CB 1.499 9 residues pruned to eliminate duplicates Z: 9 12.172 2.099 0.457 0.622 0.875 0.500 CB 1.433 9 residues pruned to eliminate duplicates Z: 8 15.323 2.225 0.443 0.716 0.857 0.714 CB 1.730 8 residues pruned to eliminate duplicates Z: 8 16.383 2.275 0.597 0.667 0.857 0.571 CB 1.704 8 residues pruned to eliminate duplicates Z: 12 20.172 2.152 0.600 0.591 1.000 0.636 CB 1.619 17 residues pruned to eliminate duplicates Z: 11 24.355 2.265 0.692 0.771 1.000 0.600 CB 1.581 12 residues pruned to eliminate duplicates Z: 11 21.783 2.196 0.808 0.591 1.000 0.500 CB 1.589 11 residues pruned to eliminate duplicates Z: 12 18.912 2.174 0.765 0.537 0.909 0.364 CB 1.577 12 residues pruned to eliminate duplicates Z: 18 13.902 2.105 0.630 0.438 0.882 0.471 CB 1.187 17 residues pruned to eliminate duplicates Z: 10 24.350 2.206 0.803 0.796 1.000 0.667 CB 1.574 10 residues pruned to eliminate duplicates Z: 14 18.048 1.940 0.861 0.617 0.923 0.538 N 1.345 14 residues pruned to eliminate duplicates Z: 11 19.646 2.222 0.877 0.695 1.000 0.600 CB 1.246 11 residues pruned to eliminate duplicates Z: 13 19.530 2.068 0.965 0.614 0.917 0.583 CB 1.359 13 residues pruned to eliminate duplicates Z: 14 17.985 1.973 0.844 0.573 0.923 0.538 CB 1.384 14 residues pruned to eliminate duplicates Z: 8 5.494 1.677 1.075 0.453 0.857 0.429 N 0.730 8 residues pruned to eliminate duplicates Z: 16 10.448 1.995 0.257 0.547 0.867 0.667 CB 1.186 16 residues pruned to eliminate duplicates Z: 12 14.661 2.165 0.282 0.722 0.909 0.727 CB 1.433 12 residues pruned to eliminate duplicates Z: 17 9.431 1.936 0.450 0.537 0.750 0.562 CB 1.080 17 residues pruned to eliminate duplicates Z: 12 15.054 2.167 0.532 0.631 0.909 0.909 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 12.773 2.177 0.329 0.758 0.875 0.875 CB 1.418 9 residues pruned to eliminate duplicates Z: 13 12.682 2.123 0.325 0.722 0.917 0.750 CB 1.162 13 residues pruned to eliminate duplicates Z: 17 16.524 1.953 0.678 0.613 0.938 0.438 CB 1.207 16 residues pruned to eliminate duplicates Z: 13 12.387 1.987 0.843 0.786 0.917 0.500 CB 0.829 13 residues pruned to eliminate duplicates Z: 6 6.076 2.042 1.012 0.562 0.800 0.400 N 0.779 6 residues pruned to eliminate duplicates Z: 13 13.503 2.013 1.069 0.696 0.917 0.750 CB 0.854 13 residues pruned to eliminate duplicates Z: 16 13.764 1.810 0.625 0.720 0.867 0.733 CB 1.143 16 residues pruned to eliminate duplicates Z: 15 10.051 2.065 0.277 0.728 0.929 0.714 CB 0.894 17 residues pruned to eliminate duplicates Z: 8 7.907 1.862 0.375 0.773 1.000 0.857 CB 0.917 8 residues pruned to eliminate duplicates Z: 17 11.678 2.019 0.591 0.621 0.812 0.750 CB 0.998 17 residues pruned to eliminate duplicates Z: 14 7.932 1.936 0.385 0.458 0.846 0.538 CB 1.011 14 residues pruned to eliminate duplicates 291 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 7 D: 6 E: 7 F: 9 G: 7 H: 8 I: 6 J: 9 K: 10 L: 11 M: 9 N: 12 O: 9 P: 7 Q: 10 R: 9 S: 10 T: 18 U: 20 V: 31 W: 9 X: 11 Y: 9 Z: 12 Z: 19 CC for partial structure against native data = 14.46 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.546, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.631, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.666, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3433 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 650 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 21.272 2.089 0.737 0.866 1.000 0.700 CB 1.358 B: 6 9.178 2.166 0.066 0.826 0.800 0.800 CB 1.676 C: 11 26.554 2.268 1.163 0.721 0.900 0.600 CB 1.558 11 residues pruned to eliminate duplicates D: 8 11.066 1.926 0.111 0.807 1.000 0.714 CB 1.495 6 residues pruned to eliminate duplicates E: 12 9.756 1.889 0.699 0.682 0.727 0.636 CB 1.066 F: 9 10.729 2.042 0.189 0.738 0.875 0.750 CB 1.442 G: 10 26.546 2.232 0.807 0.848 1.000 0.778 CB 1.627 10 residues pruned to eliminate duplicates H: 17 11.289 1.814 0.471 0.785 0.812 0.625 CB 1.013 12 residues pruned to eliminate duplicates I: 10 12.371 2.459 0.407 0.518 0.889 0.778 CB 1.317 J: 9 8.061 2.089 0.492 0.321 0.750 0.375 CB 1.485 K: 8 9.319 1.813 0.226 0.850 1.000 0.571 CB 1.173 8 residues pruned to eliminate duplicates L: 6 6.061 1.597 0.151 0.816 1.000 0.800 N 1.121 M: 10 6.335 1.679 0.341 0.781 0.667 0.556 CB 1.098 N: 10 7.721 1.752 0.026 0.736 0.889 0.333 CB 1.304 9 residues pruned to eliminate duplicates O: 6 7.012 2.360 0.187 0.797 0.800 0.800 CB 1.079 P: 8 9.684 1.736 0.352 0.822 1.000 0.571 CB 1.180 8 residues pruned to eliminate duplicates Q: 9 6.430 2.202 0.264 0.654 0.875 0.750 CB 0.809 R: 7 6.396 1.825 0.130 0.562 1.000 0.667 CB 1.192 S: 17 14.393 1.900 0.324 0.589 0.875 0.562 CB 1.501 T: 6 9.311 1.916 0.497 0.561 0.800 0.800 N 1.711 U: 6 13.205 2.257 0.058 0.841 1.000 1.000 N 1.845 6 residues pruned to eliminate duplicates 6 1.274 1.575 0.294 0.286 0.600 0.400 CB 0.592 ? V: 6 4.489 1.421 0.704 0.405 0.800 0.600 O 1.144 W: 8 9.745 1.806 0.497 0.645 1.000 0.429 N 1.189 X: 8 5.364 1.718 0.430 0.467 0.714 0.286 CB 1.194 Y: 10 6.166 1.902 0.358 0.874 1.000 0.889 CB 0.579 9 residues pruned to eliminate duplicates Z: 6 7.167 1.780 0.396 0.840 1.000 0.400 N 0.963 Z: 6 4.350 1.929 0.449 0.438 0.800 0.600 CB 0.928 Z: 11 21.417 2.005 0.716 0.844 1.000 0.900 CB 1.464 11 residues pruned to eliminate duplicates Z: 14 12.568 1.978 0.478 0.738 0.923 0.615 CB 1.043 13 residues pruned to eliminate duplicates Z: 27 16.951 2.111 0.303 0.461 0.846 0.423 CB 1.486 34 residues pruned to eliminate duplicates Z: 6 6.032 1.794 0.294 0.566 0.800 0.600 N 1.363 6 residues pruned to eliminate duplicates Z: 12 10.304 1.745 0.325 0.894 0.909 0.909 CB 1.060 6 residues pruned to eliminate duplicates Z: 12 8.214 1.754 0.493 0.614 0.818 0.455 CB 1.038 Z: 6 4.631 1.793 -0.019 0.419 0.800 0.400 CB 1.601 6 residues pruned to eliminate duplicates Z: 16 8.980 2.119 0.216 0.429 0.800 0.467 CB 1.211 16 residues pruned to eliminate duplicates Z: 6 7.221 1.873 0.266 0.630 0.800 0.600 N 1.505 5 residues pruned to eliminate duplicates Z: 14 10.883 2.355 0.153 0.425 0.846 0.462 CB 1.420 14 residues pruned to eliminate duplicates Z: 7 6.195 1.745 -0.102 0.691 1.000 0.833 CB 1.354 Z: 7 9.199 1.797 0.505 0.856 1.000 0.500 CB 1.024 6 residues pruned to eliminate duplicates Z: 7 11.769 1.922 0.487 0.608 1.000 0.833 CB 1.517 Z: 6 4.028 2.011 -0.081 0.745 1.000 0.800 CB 0.783 Z: 8 13.456 2.039 0.329 0.693 1.000 0.714 CB 1.573 Z: 6 3.645 1.792 0.210 0.425 0.600 0.400 N 1.354 Z: 6 6.598 1.583 1.140 0.547 1.000 0.400 N 0.832 Z: 8 4.880 1.778 0.411 0.415 0.714 0.286 CB 1.126 Z: 6 8.961 1.879 0.285 0.675 1.000 0.400 CB 1.413 Z: 12 8.915 1.896 0.020 0.794 0.909 0.818 CB 1.182 12 residues pruned to eliminate duplicates Z: 6 6.157 1.914 0.069 0.713 1.000 1.000 CB 1.108 Z: 9 4.157 1.647 0.814 0.371 0.625 0.250 CB 0.904 Z: 6 7.014 1.699 0.002 0.848 1.000 0.800 O 1.367 6 residues pruned to eliminate duplicates Z: 10 7.433 1.507 0.482 0.592 0.889 0.444 C 1.144 Z: 6 8.311 1.893 0.824 0.833 0.800 0.400 CB 1.010 Z: 8 5.433 1.572 0.463 0.382 0.714 0.571 N 1.417 Z: 7 9.599 2.132 0.322 0.605 0.833 0.500 CB 1.510 7 residues pruned to eliminate duplicates Z: 7 8.398 1.702 0.334 0.744 1.000 0.667 CB 1.214 Z: 7 3.458 1.742 0.293 0.235 0.833 0.500 CB 1.024 Z: 14 12.854 1.880 0.339 0.574 1.000 0.615 N 1.319 Z: 6 4.582 1.913 -0.146 0.754 0.800 0.800 N 1.249 6 residues pruned to eliminate duplicates Z: 7 10.204 2.531 0.374 0.625 1.000 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 7 6.851 1.923 0.498 0.729 0.833 0.500 CB 0.948 7 residues pruned to eliminate duplicates Z: 8 11.915 2.014 -0.022 0.773 1.000 0.857 CB 1.795 9 residues pruned to eliminate duplicates Z: 8 3.987 1.752 0.093 0.392 0.857 0.429 CB 1.028 8 residues pruned to eliminate duplicates Z: 8 6.632 1.620 0.650 0.429 0.714 0.571 O 1.413 6 residues pruned to eliminate duplicates Z: 9 6.543 2.062 0.125 0.848 1.000 0.750 CB 0.740 7 residues pruned to eliminate duplicates Z: 7 4.990 1.782 0.515 0.403 0.667 0.500 CB 1.253 Z: 8 5.887 1.995 0.209 0.411 0.857 0.714 CB 1.182 7 residues pruned to eliminate duplicates Z: 8 3.863 1.688 0.479 0.332 0.714 0.571 CB 0.984 Z: 6 14.416 2.021 0.763 0.681 1.000 0.600 N 1.533 7 residues pruned to eliminate duplicates Z: 11 11.408 1.893 0.496 0.822 0.900 0.600 CB 1.071 16 residues pruned to eliminate duplicates Z: 15 12.267 1.856 0.433 0.586 0.929 0.571 CB 1.223 14 residues pruned to eliminate duplicates Z: 10 11.887 1.694 0.486 0.798 1.000 0.556 CB 1.213 Z: 10 4.298 1.658 0.043 0.301 0.889 0.556 CB 1.164 Z: 12 3.281 1.442 0.264 0.276 0.636 0.364 CB 1.099 Z: 10 15.974 2.102 0.412 0.863 1.000 0.778 CB 1.316 9 residues pruned to eliminate duplicates Z: 6 6.699 1.850 0.321 0.728 1.000 1.000 CB 0.997 Z: 12 12.242 2.087 0.338 0.548 0.909 0.727 CB 1.388 13 residues pruned to eliminate duplicates Z: 7 7.633 1.768 0.379 0.396 1.000 0.500 N 1.427 Z: 7 8.784 1.796 0.283 0.755 1.000 0.833 CB 1.240 6 residues pruned to eliminate duplicates Z: 6 3.314 1.436 0.655 0.357 0.600 0.400 N 1.212 Z: 7 8.297 1.881 0.251 0.699 1.000 0.333 CA 1.201 7 residues pruned to eliminate duplicates Z: 8 5.519 1.674 0.228 0.771 0.714 0.571 O 1.118 7 residues pruned to eliminate duplicates Z: 24 12.748 2.168 0.235 0.412 0.783 0.565 CB 1.391 24 residues pruned to eliminate duplicates Z: 8 9.945 2.067 0.453 0.678 0.714 0.571 CB 1.487 8 residues pruned to eliminate duplicates Z: 6 4.030 1.588 0.300 0.697 0.800 0.600 CB 0.912 Z: 10 24.762 2.120 0.965 0.770 1.000 0.778 CB 1.561 10 residues pruned to eliminate duplicates Z: 11 4.884 1.597 0.521 0.389 0.800 0.400 CB 0.894 Z: 7 7.219 1.758 0.461 0.383 1.000 0.667 CB 1.300 7 residues pruned to eliminate duplicates Z: 7 6.532 1.760 0.155 0.533 0.833 0.333 O 1.524 Z: 15 8.635 1.845 0.123 0.774 0.929 0.571 CB 0.942 15 residues pruned to eliminate duplicates Z: 6 6.762 1.499 1.065 0.638 0.800 0.600 CB 1.073 Z: 15 9.604 2.022 0.623 0.804 0.786 0.643 CB 0.764 15 residues pruned to eliminate duplicates Z: 7 7.684 1.879 0.288 0.680 0.833 0.500 N 1.318 7 residues pruned to eliminate duplicates Z: 6 2.155 1.851 -0.344 0.488 0.800 0.600 CB 1.004 Z: 10 5.951 1.661 0.403 0.624 0.889 0.556 CB 0.852 Z: 7 8.469 1.955 0.124 0.868 1.000 0.667 CB 1.150 7 residues pruned to eliminate duplicates Z: 7 10.324 1.904 0.126 0.854 1.000 0.833 CA 1.451 7 residues pruned to eliminate duplicates Z: 6 3.285 1.810 0.258 0.455 0.600 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 6 8.186 1.960 0.302 0.520 0.800 0.600 CB 1.758 8 residues pruned to eliminate duplicates Z: 8 3.835 1.561 0.115 0.555 0.857 0.714 CB 0.922 8 residues pruned to eliminate duplicates Z: 7 7.469 1.655 0.341 0.792 1.000 0.833 CB 1.063 7 residues pruned to eliminate duplicates Z: 7 4.331 1.631 0.322 0.587 1.000 1.000 CA 0.754 7 residues pruned to eliminate duplicates Z: 6 9.432 1.919 0.152 0.838 1.000 0.600 CB 1.426 6 residues pruned to eliminate duplicates Z: 11 6.761 2.035 0.333 0.461 0.800 0.300 CB 1.026 11 residues pruned to eliminate duplicates Z: 9 7.597 1.864 0.516 0.478 1.000 0.500 CB 0.972 9 residues pruned to eliminate duplicates Z: 6 7.432 1.814 0.458 0.559 0.800 0.400 CB 1.482 Z: 6 3.175 1.640 0.173 0.401 0.800 0.600 CB 1.024 Z: 8 7.224 1.625 0.715 0.376 0.857 0.571 CA 1.306 Z: 11 14.673 1.910 0.359 0.866 1.000 0.700 CB 1.309 11 residues pruned to eliminate duplicates Z: 12 4.735 1.835 0.561 0.408 0.727 0.636 CB 0.755 12 residues pruned to eliminate duplicates Z: 6 5.273 1.855 0.117 0.668 1.000 0.800 N 0.975 Z: 9 3.434 1.510 0.625 0.411 0.625 0.250 CB 0.869 Z: 8 5.143 1.757 0.156 0.344 0.857 0.857 CB 1.323 9 residues pruned to eliminate duplicates Z: 9 6.622 1.827 0.573 0.432 0.875 0.375 N 0.999 9 residues pruned to eliminate duplicates Z: 11 19.107 2.323 0.292 0.684 1.000 0.800 CB 1.700 10 residues pruned to eliminate duplicates 6 1.504 1.652 0.086 0.100 0.600 0.200 CB 1.042 ? Z: 7 3.597 1.767 0.255 0.510 0.833 0.667 CB 0.787 7 residues pruned to eliminate duplicates Z: 7 2.960 1.395 0.317 0.479 0.667 0.333 CB 1.008 Z: 6 2.507 1.280 0.414 0.354 0.800 0.600 CB 0.907 Z: 6 3.721 1.801 0.541 0.464 0.800 0.400 N 0.777 Z: 7 8.274 1.958 0.475 0.786 0.667 0.667 O 1.364 8 residues pruned to eliminate duplicates Z: 6 5.090 1.551 0.961 0.193 0.800 0.400 CA 1.350 Z: 6 5.244 1.608 0.501 0.542 1.000 0.800 N 0.932 Z: 6 2.391 1.344 0.130 0.297 0.800 0.600 O 1.105 Z: 6 3.248 1.295 0.522 0.450 1.000 0.400 CB 0.776 Z: 8 6.946 1.719 0.489 0.430 0.857 0.429 CA 1.287 8 residues pruned to eliminate duplicates Z: 8 3.979 1.553 0.094 0.395 0.857 0.429 C 1.154 Z: 13 4.634 1.794 0.309 0.225 0.750 0.333 CB 1.047 Z: 6 4.813 1.951 0.522 0.718 0.800 0.600 CB 0.744 Z: 9 4.366 1.657 0.832 0.225 0.625 0.375 CB 1.123 Z: 6 5.071 1.687 0.439 0.692 1.000 0.800 CB 0.784 Z: 12 4.564 1.642 0.367 0.440 0.727 0.545 CB 0.896 Z: 25 12.783 2.153 0.222 0.466 0.833 0.542 CB 1.231 25 residues pruned to eliminate duplicates Z: 8 4.247 1.661 0.080 0.598 1.000 0.429 CB 0.815 5 residues pruned to eliminate duplicates Z: 6 3.185 1.431 0.259 0.527 1.000 0.400 N 0.770 Z: 10 4.904 1.662 0.167 0.525 0.778 0.444 CB 1.058 10 residues pruned to eliminate duplicates Z: 9 2.838 1.460 0.403 0.246 0.875 0.375 CB 0.751 Z: 6 2.497 1.224 1.090 0.276 0.600 0.600 CB 0.937 Z: 6 4.074 1.649 0.546 0.583 0.800 0.400 CB 0.825 6 residues pruned to eliminate duplicates Z: 6 4.148 1.667 0.226 0.422 0.800 0.200 CB 1.231 Z: 6 2.692 1.653 -0.091 0.355 0.800 0.200 CB 1.171 Z: 7 8.043 1.782 0.109 0.588 1.000 0.167 CB 1.527 7 residues pruned to eliminate duplicates Z: 7 4.979 1.771 0.629 0.212 0.833 0.333 CA 1.187 7 residues pruned to eliminate duplicates Z: 6 4.434 1.990 0.423 0.414 0.800 0.400 CB 0.957 Z: 7 2.254 1.437 0.212 0.222 0.833 0.500 N 0.878 Z: 6 5.125 1.395 0.171 0.717 1.000 0.600 CA 1.153 Z: 7 4.848 1.612 0.391 0.474 0.667 0.333 N 1.359 Z: 8 8.537 1.798 0.236 0.678 1.000 0.714 CB 1.233 7 residues pruned to eliminate duplicates Z: 9 4.420 1.655 0.243 0.343 0.750 0.500 CB 1.201 Z: 11 3.859 1.533 0.376 0.313 0.700 0.400 CB 1.016 Z: 7 2.709 1.573 0.872 0.440 0.667 0.333 CB 0.599 Z: 7 2.363 1.249 0.609 0.582 0.500 0.333 N 0.887 Z: 13 7.058 1.674 0.486 0.283 0.917 0.417 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 3.012 1.861 -0.061 0.552 0.833 0.333 CB 0.802 7 residues pruned to eliminate duplicates Z: 8 2.374 1.336 0.365 0.426 0.571 0.286 CB 0.930 Z: 7 2.690 1.340 0.305 0.326 1.000 0.500 N 0.761 Z: 10 3.817 1.660 0.425 0.251 0.667 0.333 N 1.074 9 residues pruned to eliminate duplicates Z: 9 2.793 1.326 0.659 0.276 0.625 0.250 CB 0.925 Z: 6 5.494 1.797 0.401 0.329 0.800 0.400 N 1.472 Z: 7 3.051 1.246 0.356 0.364 1.000 0.500 N 0.853 Z: 9 3.837 1.289 0.299 0.503 0.875 0.875 CB 0.924 Z: 6 2.931 1.241 0.698 0.674 0.800 0.600 CB 0.662 Z: 9 2.650 1.121 0.516 0.359 0.750 0.500 O 0.856 Z: 7 2.244 1.370 0.410 0.383 0.667 0.500 O 0.806 7 residues pruned to eliminate duplicates Z: 6 3.826 1.809 0.429 0.273 0.800 0.400 CB 1.070 Z: 15 7.294 2.165 0.102 0.413 0.786 0.500 CB 1.139 15 residues pruned to eliminate duplicates 6 1.852 1.599 0.309 0.143 0.600 0.400 CB 1.025 ? Z: 8 3.643 1.556 0.468 0.239 0.714 0.286 CB 1.141 6 0.097 1.430 1.258 0.353 0.600 0.600 CB 0.026 ? Z: 6 2.946 1.306 0.655 0.475 0.800 0.600 CB 0.781 Z: 12 7.254 1.731 0.227 0.538 0.909 0.545 CB 1.092 7 1.538 1.187 0.131 0.242 0.667 0.167 N 0.946 ? Z: 6 3.754 1.639 0.036 0.450 1.000 0.400 CB 1.041 Using tripeptides from previous cycle as seeds Z: 7 3.126 1.542 0.085 0.316 0.833 0.500 CB 1.122 Z: 9 16.626 2.068 0.798 0.648 0.875 0.375 N 1.573 8 residues pruned to eliminate duplicates Z: 8 13.045 2.166 0.473 0.616 0.857 0.571 N 1.615 8 residues pruned to eliminate duplicates Z: 10 12.951 1.853 0.680 0.616 0.889 0.444 N 1.397 10 residues pruned to eliminate duplicates Z: 10 15.864 2.035 0.644 0.744 1.000 0.778 CB 1.271 9 residues pruned to eliminate duplicates Z: 8 12.468 2.129 0.431 0.625 0.857 0.571 N 1.604 8 residues pruned to eliminate duplicates Z: 7 10.656 2.092 0.653 0.495 0.833 0.167 N 1.517 7 residues pruned to eliminate duplicates Z: 8 17.144 2.060 0.868 0.611 1.000 0.571 CB 1.516 9 residues pruned to eliminate duplicates Z: 8 16.393 2.051 0.779 0.650 1.000 0.571 CB 1.477 8 residues pruned to eliminate duplicates Z: 7 8.044 1.802 0.472 0.413 1.000 0.333 N 1.357 7 residues pruned to eliminate duplicates Z: 7 5.873 1.739 0.529 0.295 0.833 0.500 N 1.361 7 residues pruned to eliminate duplicates Z: 8 5.587 1.634 0.393 0.344 0.857 0.714 N 1.282 8 residues pruned to eliminate duplicates Z: 8 5.368 1.632 0.588 0.406 0.714 0.571 N 1.210 Z: 6 3.448 1.599 0.273 0.307 0.800 0.800 CB 1.173 Z: 8 4.590 1.788 0.590 0.234 0.571 0.143 CB 1.454 16 residues pruned to eliminate duplicates Z: 6 4.163 1.733 -0.046 0.432 0.800 0.800 CA 1.509 7 residues pruned to eliminate duplicates Z: 6 14.354 2.269 0.196 0.753 1.000 0.600 N 1.887 6 residues pruned to eliminate duplicates Z: 6 14.701 2.230 0.229 0.772 1.000 0.600 CA 1.886 8 residues pruned to eliminate duplicates Z: 6 14.770 2.183 0.337 0.800 1.000 0.800 N 1.740 6 residues pruned to eliminate duplicates Z: 7 14.408 2.049 0.296 0.837 1.000 0.833 CA 1.657 6 residues pruned to eliminate duplicates Z: 7 10.240 2.004 0.100 0.754 1.000 0.667 CA 1.513 7 residues pruned to eliminate duplicates Z: 6 2.358 1.465 0.996 0.283 0.800 0.400 N 0.576 7 residues pruned to eliminate duplicates Z: 8 7.110 1.817 1.013 0.335 0.857 0.286 CB 1.026 7 residues pruned to eliminate duplicates Z: 6 8.905 2.011 0.751 0.307 1.000 0.200 CB 1.402 13 residues pruned to eliminate duplicates Z: 7 8.739 2.250 0.841 0.220 0.833 0.167 CB 1.436 7 residues pruned to eliminate duplicates Z: 8 4.947 2.305 0.073 0.371 0.571 0.143 CB 1.520 8 residues pruned to eliminate duplicates Z: 11 4.353 2.190 0.092 0.298 0.600 0.200 CB 1.202 11 residues pruned to eliminate duplicates Z: 9 6.893 2.185 0.251 0.380 0.750 0.250 N 1.350 Z: 10 14.039 1.773 0.667 0.787 1.000 0.667 CB 1.230 8 residues pruned to eliminate duplicates Z: 9 13.809 1.844 0.567 0.778 0.875 0.500 CA 1.511 9 residues pruned to eliminate duplicates Z: 7 11.416 1.949 0.322 0.785 1.000 0.500 CB 1.407 8 residues pruned to eliminate duplicates Z: 7 11.238 1.865 0.518 0.802 1.000 0.500 CB 1.245 7 residues pruned to eliminate duplicates Z: 8 8.872 1.864 0.542 0.774 0.857 0.429 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 11.964 1.961 0.446 0.790 1.000 0.667 CB 1.335 7 residues pruned to eliminate duplicates Z: 8 10.875 1.905 0.709 0.732 0.857 0.857 CB 1.196 8 residues pruned to eliminate duplicates Z: 10 4.688 1.767 0.425 0.320 0.667 0.222 CB 1.136 9 residues pruned to eliminate duplicates Z: 6 3.211 1.808 0.221 0.465 0.800 0.200 CB 0.843 Z: 9 4.504 1.543 0.314 0.426 0.750 0.375 CB 1.131 5 residues pruned to eliminate duplicates Z: 7 3.369 1.600 0.349 0.531 0.833 0.333 CB 0.742 6 residues pruned to eliminate duplicates Z: 11 6.271 1.427 0.514 0.487 0.800 0.400 CB 1.162 11 residues pruned to eliminate duplicates Z: 7 4.248 1.575 0.089 0.506 1.000 0.000 CB 1.005 Z: 7 6.121 1.377 0.641 0.666 1.000 0.667 CB 0.948 6 residues pruned to eliminate duplicates Z: 6 4.220 1.354 0.597 0.590 1.000 0.400 O 0.801 6 residues pruned to eliminate duplicates Z: 7 8.614 1.871 0.318 0.804 1.000 0.833 CB 1.093 6 residues pruned to eliminate duplicates Z: 7 7.113 1.628 0.466 0.765 0.833 0.667 N 1.154 7 residues pruned to eliminate duplicates Z: 8 4.395 1.660 0.347 0.530 0.857 0.571 CB 0.841 8 residues pruned to eliminate duplicates Z: 7 7.414 1.948 0.484 0.684 0.833 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 8 7.346 1.837 0.809 0.231 0.857 0.286 CB 1.333 Z: 10 4.887 1.363 0.685 0.429 0.889 0.333 CB 0.859 10 residues pruned to eliminate duplicates Z: 7 7.178 1.855 0.727 0.523 0.833 0.333 CB 1.073 6 residues pruned to eliminate duplicates Z: 6 5.012 1.867 0.590 0.362 0.800 0.600 CB 1.094 6 residues pruned to eliminate duplicates Z: 6 4.499 1.654 0.342 0.406 0.800 0.800 CB 1.250 5 residues pruned to eliminate duplicates Z: 11 4.483 1.770 0.207 0.386 0.700 0.500 CB 1.070 11 residues pruned to eliminate duplicates Z: 9 5.039 1.628 0.562 0.515 0.875 0.500 CB 0.789 7 residues pruned to eliminate duplicates Z: 7 7.921 1.673 0.658 0.649 1.000 0.667 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 3.536 1.465 0.700 0.506 0.800 0.400 CB 0.789 6 residues pruned to eliminate duplicates Z: 6 5.307 1.634 0.386 0.524 1.000 0.200 CB 1.023 6 residues pruned to eliminate duplicates Z: 7 5.151 1.742 0.422 0.550 0.833 0.333 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 3.211 1.635 0.611 0.380 0.571 0.143 CB 0.916 8 residues pruned to eliminate duplicates Z: 7 8.265 2.093 0.270 0.577 1.000 0.667 CB 1.179 Z: 10 10.918 1.777 0.450 0.673 0.889 0.556 CB 1.355 7 residues pruned to eliminate duplicates Z: 7 7.477 2.125 0.541 0.594 0.667 0.500 CB 1.278 7 residues pruned to eliminate duplicates Z: 8 9.134 2.065 0.348 0.556 0.857 0.429 CB 1.369 8 residues pruned to eliminate duplicates Z: 7 8.434 1.888 0.647 0.371 0.833 0.167 CB 1.525 7 residues pruned to eliminate duplicates Z: 6 7.877 1.953 0.682 0.561 0.800 0.000 N 1.263 6 residues pruned to eliminate duplicates Z: 11 8.934 1.863 0.391 0.683 0.900 0.700 N 1.024 Z: 14 16.820 1.874 0.530 0.834 0.923 0.692 N 1.322 20 residues pruned to eliminate duplicates Z: 14 8.446 1.831 0.452 0.599 0.769 0.538 N 1.043 14 residues pruned to eliminate duplicates Z: 14 11.592 1.906 0.503 0.580 0.769 0.462 N 1.351 14 residues pruned to eliminate duplicates Z: 8 6.460 1.956 0.338 0.419 0.714 0.429 N 1.420 8 residues pruned to eliminate duplicates Z: 8 9.241 1.948 0.473 0.598 0.857 0.714 CB 1.293 8 residues pruned to eliminate duplicates Z: 8 3.063 1.836 0.278 0.602 0.571 0.429 N 0.784 8 residues pruned to eliminate duplicates Z: 14 13.248 1.971 0.426 0.622 0.923 0.538 N 1.262 13 residues pruned to eliminate duplicates Z: 12 10.692 1.867 0.268 0.821 0.909 0.818 CB 1.133 12 residues pruned to eliminate duplicates Z: 12 12.003 1.938 0.384 0.704 0.818 0.727 CB 1.369 12 residues pruned to eliminate duplicates Z: 12 5.234 1.767 0.643 0.265 0.727 0.364 N 0.977 12 residues pruned to eliminate duplicates Z: 12 5.364 1.873 0.603 0.530 0.636 0.273 CB 0.822 12 residues pruned to eliminate duplicates Z: 6 6.315 1.689 0.604 0.673 1.000 0.600 N 0.889 6 residues pruned to eliminate duplicates Z: 15 13.162 1.635 0.632 0.896 0.857 0.714 N 1.102 14 residues pruned to eliminate duplicates Z: 8 5.667 1.813 0.322 0.458 1.000 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 12 17.214 2.139 0.465 0.646 1.000 0.818 N 1.445 12 residues pruned to eliminate duplicates Z: 6 2.891 1.775 0.595 0.179 0.800 0.000 N 0.841 6 residues pruned to eliminate duplicates Z: 14 10.777 1.925 0.233 0.544 1.000 0.538 N 1.206 14 residues pruned to eliminate duplicates Z: 19 13.325 1.914 0.270 0.564 0.944 0.667 CB 1.286 12 residues pruned to eliminate duplicates Z: 7 9.447 1.934 0.492 0.497 0.833 0.333 N 1.608 7 residues pruned to eliminate duplicates Z: 19 14.052 1.958 0.271 0.454 0.944 0.500 CB 1.477 25 residues pruned to eliminate duplicates 6 1.935 1.710 0.341 0.219 0.400 0.200 CA 1.314 ? Z: 6 3.884 1.583 0.691 0.384 0.800 0.400 N 0.918 6 residues pruned to eliminate duplicates Z: 9 5.448 1.681 0.143 0.319 0.875 0.375 CB 1.398 9 residues pruned to eliminate duplicates Z: 19 13.833 1.966 0.249 0.546 0.944 0.389 CB 1.344 19 residues pruned to eliminate duplicates Z: 19 10.781 1.970 0.294 0.473 0.833 0.389 CB 1.230 19 residues pruned to eliminate duplicates Z: 18 13.886 1.965 0.362 0.563 0.882 0.471 CB 1.341 18 residues pruned to eliminate duplicates Z: 21 11.930 1.907 0.347 0.468 0.800 0.550 CB 1.341 20 residues pruned to eliminate duplicates Z: 6 4.776 1.582 0.439 0.415 1.000 0.400 CA 1.025 6 residues pruned to eliminate duplicates Z: 12 9.244 1.917 0.245 0.461 0.909 0.273 N 1.337 12 residues pruned to eliminate duplicates Z: 6 10.301 2.075 0.104 0.776 1.000 0.400 N 1.576 6 residues pruned to eliminate duplicates Z: 10 9.101 1.821 0.233 0.553 0.889 0.444 CB 1.442 10 residues pruned to eliminate duplicates Z: 12 9.762 1.946 0.244 0.412 0.909 0.545 N 1.467 12 residues pruned to eliminate duplicates Z: 12 10.947 1.850 0.437 0.496 0.909 0.182 CB 1.371 12 residues pruned to eliminate duplicates Z: 8 8.205 1.948 0.412 0.541 0.857 0.286 N 1.263 8 residues pruned to eliminate duplicates Z: 18 13.099 2.335 0.365 0.410 0.765 0.588 CB 1.432 18 residues pruned to eliminate duplicates Z: 18 12.251 2.339 0.206 0.429 0.765 0.588 CB 1.483 18 residues pruned to eliminate duplicates Z: 25 15.226 2.224 0.133 0.470 0.875 0.583 CB 1.454 25 residues pruned to eliminate duplicates Z: 7 3.642 1.865 0.170 0.366 1.000 0.500 CB 0.787 7 residues pruned to eliminate duplicates Z: 24 14.683 2.215 0.235 0.477 0.870 0.522 CB 1.317 25 residues pruned to eliminate duplicates Z: 6 3.294 1.792 0.797 0.252 0.800 0.400 CB 0.760 Z: 7 10.844 2.219 0.467 0.575 0.833 0.500 CB 1.518 7 residues pruned to eliminate duplicates Z: 27 15.273 2.197 0.148 0.480 0.923 0.538 CB 1.312 33 residues pruned to eliminate duplicates Z: 18 12.625 2.283 0.159 0.438 0.824 0.588 CB 1.497 18 residues pruned to eliminate duplicates Z: 27 21.869 2.175 0.353 0.505 0.923 0.654 CB 1.570 27 residues pruned to eliminate duplicates Z: 12 12.658 1.853 0.445 0.473 0.909 0.455 CB 1.611 15 residues pruned to eliminate duplicates Z: 9 3.476 1.811 0.609 0.528 0.750 0.375 CB 0.547 9 residues pruned to eliminate duplicates Z: 8 5.417 1.776 0.214 0.394 1.000 0.000 CB 1.062 8 residues pruned to eliminate duplicates Z: 8 4.374 1.531 0.498 0.455 0.571 0.143 O 1.321 8 residues pruned to eliminate duplicates Z: 11 5.806 1.845 0.466 0.387 0.800 0.100 CB 0.957 11 residues pruned to eliminate duplicates Z: 8 4.632 1.701 0.385 0.403 0.714 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 9 8.395 1.788 0.412 0.522 1.000 0.375 N 1.151 9 residues pruned to eliminate duplicates Z: 8 6.723 1.787 0.407 0.430 1.000 0.714 CB 1.087 8 residues pruned to eliminate duplicates Z: 9 4.928 1.839 0.275 0.571 0.625 0.250 CB 1.111 9 residues pruned to eliminate duplicates Z: 9 7.449 1.884 0.451 0.722 0.625 0.500 CB 1.261 9 residues pruned to eliminate duplicates Z: 9 10.115 1.915 0.300 0.717 0.875 0.375 CB 1.350 9 residues pruned to eliminate duplicates Z: 8 5.203 1.884 0.197 0.325 0.857 0.143 CB 1.233 8 residues pruned to eliminate duplicates Z: 9 6.975 1.761 0.412 0.447 1.000 0.625 CB 1.047 9 residues pruned to eliminate duplicates Z: 9 15.152 2.083 0.486 0.710 1.000 0.500 CB 1.430 8 residues pruned to eliminate duplicates Z: 7 15.415 2.087 0.475 0.822 1.000 0.500 CB 1.546 7 residues pruned to eliminate duplicates Z: 9 10.366 2.114 0.394 0.608 0.875 0.375 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 12.099 1.888 0.391 0.816 0.857 0.571 CB 1.543 8 residues pruned to eliminate duplicates Z: 10 8.250 1.975 0.414 0.505 0.778 0.444 CB 1.259 10 residues pruned to eliminate duplicates Z: 10 5.848 1.949 0.406 0.563 0.778 0.444 CB 0.860 10 residues pruned to eliminate duplicates Z: 9 6.581 2.020 0.499 0.495 0.625 0.375 CB 1.235 9 residues pruned to eliminate duplicates Z: 12 23.864 2.304 0.723 0.598 1.000 0.727 CB 1.650 12 residues pruned to eliminate duplicates Z: 11 15.331 2.179 0.709 0.652 0.900 0.300 CB 1.256 11 residues pruned to eliminate duplicates Z: 13 17.704 2.099 0.587 0.570 1.000 0.500 CB 1.434 13 residues pruned to eliminate duplicates Z: 12 25.230 2.332 0.825 0.585 1.000 0.545 CB 1.647 13 residues pruned to eliminate duplicates Z: 11 23.700 2.193 0.785 0.669 1.000 0.700 CB 1.637 11 residues pruned to eliminate duplicates Z: 9 27.224 2.410 0.861 0.784 1.000 0.750 CB 1.671 9 residues pruned to eliminate duplicates Z: 13 21.082 2.148 0.859 0.543 1.000 0.500 CB 1.461 13 residues pruned to eliminate duplicates Z: 14 18.017 2.108 0.824 0.479 1.000 0.462 CB 1.327 14 residues pruned to eliminate duplicates Z: 11 19.185 2.363 0.986 0.510 0.800 0.400 CB 1.599 11 residues pruned to eliminate duplicates Z: 12 25.897 2.328 0.873 0.573 1.000 0.455 CB 1.669 12 residues pruned to eliminate duplicates Z: 10 5.563 1.686 0.365 0.240 0.889 0.444 N 1.225 Z: 15 13.446 2.013 0.604 0.726 0.857 0.571 CB 1.059 32 residues pruned to eliminate duplicates Z: 6 6.971 2.011 0.802 0.721 0.800 0.600 CB 0.881 6 residues pruned to eliminate duplicates Z: 11 9.013 1.872 0.694 0.569 0.700 0.600 CB 1.201 11 residues pruned to eliminate duplicates Z: 11 6.938 1.961 0.549 0.493 0.900 0.600 CB 0.809 11 residues pruned to eliminate duplicates Z: 11 7.939 2.173 0.119 0.700 0.900 0.900 CB 0.956 11 residues pruned to eliminate duplicates Z: 7 3.206 2.089 0.180 0.227 0.500 0.167 CB 1.461 7 residues pruned to eliminate duplicates Z: 11 6.060 1.903 0.494 0.498 0.700 0.400 N 0.965 11 residues pruned to eliminate duplicates Z: 13 16.990 2.257 0.495 0.739 0.917 0.750 CB 1.279 19 residues pruned to eliminate duplicates Z: 14 16.286 2.127 0.690 0.800 0.923 0.615 CB 1.047 14 residues pruned to eliminate duplicates Z: 14 11.620 2.112 0.769 0.619 0.846 0.692 CB 0.912 14 residues pruned to eliminate duplicates Z: 14 15.877 2.162 0.738 0.593 0.923 0.538 CB 1.162 14 residues pruned to eliminate duplicates Z: 14 13.515 2.008 0.911 0.812 0.846 0.692 CB 0.880 14 residues pruned to eliminate duplicates Z: 8 3.560 1.879 0.270 0.666 0.714 0.429 CB 0.677 Z: 15 12.442 2.055 1.004 0.843 0.786 0.786 CB 0.765 19 residues pruned to eliminate duplicates Z: 17 13.401 1.856 1.020 0.757 0.875 0.625 CB 0.812 17 residues pruned to eliminate duplicates Z: 10 17.140 2.166 1.109 0.795 1.000 0.778 CB 0.966 10 residues pruned to eliminate duplicates 282 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 10 E: 7 F: 9 G: 6 H: 7 I: 7 J: 9 K: 7 L: 8 M: 7 N: 7 O: 11 P: 8 Q: 7 R: 10 S: 11 T: 10 U: 18 V: 21 W: 31 X: 9 Y: 12 Z: 20 Z: 10 CC for partial structure against native data = 13.91 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.555, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.639, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.676, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.653, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.646, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3413 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 652 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 21.188 2.346 0.489 0.752 0.889 0.778 CB 1.817 B: 9 20.790 2.272 0.903 0.798 0.875 0.625 CB 1.497 9 residues pruned to eliminate duplicates C: 10 21.662 2.135 0.716 0.837 1.000 0.889 N 1.474 11 residues pruned to eliminate duplicates D: 6 10.416 2.142 0.000 0.831 1.000 1.000 N 1.634 E: 11 17.867 1.918 0.629 0.869 1.000 0.800 N 1.321 10 residues pruned to eliminate duplicates F: 14 12.168 2.132 0.519 0.659 0.846 0.462 CB 1.063 G: 6 4.596 2.106 -0.230 0.684 0.800 0.600 CB 1.338 H: 9 6.602 1.992 0.289 0.711 1.000 0.500 CB 0.751 I: 7 3.534 1.783 -0.026 0.707 0.833 0.667 CB 0.826 J: 7 5.335 1.841 -0.336 0.813 1.000 0.833 N 1.357 7 residues pruned to eliminate duplicates K: 8 10.505 2.363 0.278 0.683 0.857 0.714 CB 1.296 L: 16 16.187 2.134 0.769 0.785 0.867 0.467 CB 0.994 15 residues pruned to eliminate duplicates M: 15 9.909 1.949 0.416 0.785 0.929 0.786 CB 0.804 14 residues pruned to eliminate duplicates N: 19 15.217 2.244 0.228 0.533 0.889 0.667 CB 1.417 8 residues pruned to eliminate duplicates O: 6 3.990 1.842 0.390 0.231 0.800 0.200 CB 1.192 P: 6 7.692 1.929 0.232 0.776 1.000 0.400 CB 1.135 Q: 6 5.422 1.913 0.210 0.748 1.000 0.800 CB 0.840 R: 11 19.406 2.175 0.872 0.760 1.000 0.700 CB 1.196 11 residues pruned to eliminate duplicates S: 6 5.546 1.952 0.435 0.468 0.600 0.600 O 1.525 6 residues pruned to eliminate duplicates T: 6 8.089 1.800 0.446 0.671 0.800 0.600 CA 1.484 U: 7 8.844 1.980 0.345 0.816 0.833 0.500 CB 1.236 6 residues pruned to eliminate duplicates V: 6 5.592 1.899 0.448 0.465 0.600 0.600 O 1.571 W: 6 12.674 2.077 0.719 0.786 0.800 0.800 CB 1.544 7 residues pruned to eliminate duplicates X: 28 10.792 2.024 0.397 0.374 0.704 0.407 CB 1.194 28 residues pruned to eliminate duplicates Y: 10 9.099 2.009 0.455 0.604 0.889 0.556 CB 1.057 9 residues pruned to eliminate duplicates Z: 6 2.556 1.943 -0.279 0.442 0.800 0.400 CB 1.083 Z: 6 7.221 1.900 0.269 0.812 0.800 0.800 CB 1.277 Z: 8 6.197 1.914 0.179 0.391 0.857 0.714 CB 1.359 Z: 6 5.415 1.721 -0.148 0.830 1.000 0.800 CB 1.243 Z: 11 12.963 1.852 0.287 0.884 1.000 0.900 CB 1.243 Z: 6 7.794 1.613 0.288 0.789 1.000 0.800 N 1.302 Z: 8 8.873 2.037 0.151 0.567 1.000 0.714 CA 1.340 8 residues pruned to eliminate duplicates Z: 7 7.205 1.688 0.513 0.702 1.000 0.333 CB 0.959 Z: 12 14.375 2.106 0.275 0.872 0.909 0.909 CB 1.293 12 residues pruned to eliminate duplicates Z: 26 13.627 2.110 0.297 0.412 0.800 0.560 CB 1.365 21 residues pruned to eliminate duplicates Z: 7 5.801 1.815 -0.009 0.704 1.000 0.833 CB 1.093 6 residues pruned to eliminate duplicates Z: 8 2.378 1.529 0.728 0.200 0.571 0.286 CB 0.850 Z: 7 3.359 1.886 -0.069 0.516 0.833 0.667 CB 0.923 Z: 7 7.840 1.766 0.216 0.798 1.000 1.000 CB 1.148 6 residues pruned to eliminate duplicates Z: 8 6.847 1.604 0.783 0.486 0.857 0.429 CB 1.071 Z: 6 8.011 1.865 0.608 0.807 0.800 0.400 CB 1.142 5 residues pruned to eliminate duplicates Z: 21 14.250 2.189 0.461 0.477 0.800 0.500 CB 1.274 23 residues pruned to eliminate duplicates Z: 17 13.991 2.010 0.483 0.743 0.875 0.625 CB 1.079 17 residues pruned to eliminate duplicates Z: 11 15.619 1.993 0.398 0.881 0.900 0.900 CB 1.427 11 residues pruned to eliminate duplicates Z: 6 4.934 1.942 0.375 0.469 0.600 0.400 N 1.422 Z: 6 4.405 1.872 0.496 0.462 0.800 0.400 CB 0.914 Z: 7 3.277 1.756 0.131 0.494 0.667 0.333 CB 1.017 Z: 17 7.216 1.773 0.386 0.253 0.688 0.312 CB 1.418 Z: 6 8.947 2.155 -0.194 0.823 1.000 0.600 N 1.741 6 residues pruned to eliminate duplicates Z: 10 5.704 1.633 0.327 0.378 0.889 0.333 O 1.124 Z: 7 3.751 2.312 0.393 0.878 1.000 1.000 CB 0.345 7 residues pruned to eliminate duplicates Z: 6 8.073 1.723 0.536 0.829 1.000 0.800 CB 1.027 Z: 6 3.532 1.540 0.466 0.638 0.800 0.400 CB 0.769 Z: 10 23.164 2.107 0.926 0.834 0.889 0.667 CB 1.604 9 residues pruned to eliminate duplicates Z: 8 5.229 1.824 0.035 0.608 1.000 0.714 CB 0.945 7 residues pruned to eliminate duplicates Z: 20 13.424 2.157 0.294 0.429 0.789 0.526 N 1.505 20 residues pruned to eliminate duplicates Z: 8 3.357 1.776 0.192 0.486 0.857 0.429 CB 0.709 9 residues pruned to eliminate duplicates Z: 7 10.601 1.779 0.340 0.851 1.000 0.833 N 1.343 6 residues pruned to eliminate duplicates 6 1.653 1.749 0.408 0.546 0.600 0.400 CB 0.478 ? Z: 7 9.203 2.041 0.073 0.748 1.000 1.000 CB 1.374 Z: 6 3.408 1.379 0.868 0.299 0.800 0.600 CB 0.925 Z: 9 3.841 1.598 0.039 0.348 1.000 0.375 CB 0.965 Z: 7 4.921 1.768 0.021 0.672 1.000 1.000 CB 0.949 7 residues pruned to eliminate duplicates Z: 6 6.973 1.888 0.662 0.572 0.800 0.400 CB 1.159 Z: 6 3.657 1.526 0.963 0.461 0.600 0.600 N 0.947 5 residues pruned to eliminate duplicates Z: 6 2.647 1.531 0.197 0.645 0.800 0.800 CB 0.705 Z: 6 4.768 1.773 0.142 0.674 1.000 0.400 CB 0.897 6 residues pruned to eliminate duplicates Z: 10 7.712 1.618 0.185 0.769 1.000 0.556 CB 1.057 Z: 7 5.559 1.831 0.301 0.661 0.667 0.333 CB 1.231 7 residues pruned to eliminate duplicates Z: 7 6.601 1.726 0.521 0.333 1.000 0.500 CB 1.232 Z: 7 4.632 1.611 0.427 0.342 0.833 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 8 5.531 1.790 0.371 0.300 0.857 0.429 N 1.242 Z: 7 5.027 1.569 0.432 0.537 0.833 0.500 CB 1.056 Z: 6 2.586 1.754 0.209 0.762 0.800 0.600 CB 0.540 Z: 6 5.397 1.644 0.083 0.707 1.000 1.000 CB 1.123 6 residues pruned to eliminate duplicates Z: 6 3.449 1.657 0.142 0.315 0.800 0.600 CB 1.251 Z: 6 4.579 1.584 0.528 0.452 0.800 0.600 CB 1.111 Z: 8 8.842 1.703 0.139 0.826 1.000 0.857 CB 1.300 8 residues pruned to eliminate duplicates Z: 6 2.154 1.455 1.104 0.381 0.800 0.400 CB 0.446 Z: 6 3.677 1.308 0.572 0.496 0.800 0.800 N 1.004 Z: 7 2.796 1.592 0.585 0.250 0.667 0.500 N 0.906 Z: 8 4.124 1.591 0.115 0.453 0.714 0.571 CB 1.292 Z: 9 3.843 1.759 0.346 0.289 0.625 0.375 CB 1.165 Z: 13 7.901 2.122 0.350 0.378 0.667 0.500 CB 1.360 13 residues pruned to eliminate duplicates Z: 9 3.468 1.686 0.024 0.828 0.875 0.875 CB 0.611 Z: 7 14.655 1.923 0.459 0.821 1.000 0.667 CB 1.614 6 residues pruned to eliminate duplicates Z: 7 5.377 1.806 0.088 0.470 1.000 0.667 CB 1.152 5 residues pruned to eliminate duplicates Z: 6 2.402 1.662 0.185 0.319 0.800 0.600 CB 0.832 Z: 8 2.469 1.497 0.231 0.247 0.714 0.286 CB 0.949 8 residues pruned to eliminate duplicates Z: 7 9.533 2.279 0.453 0.679 1.000 0.667 CB 0.996 Z: 6 3.785 1.362 0.314 0.851 1.000 0.600 CB 0.700 Z: 8 6.349 1.567 0.229 0.440 1.000 0.714 N 1.325 6 residues pruned to eliminate duplicates Z: 9 7.657 1.633 0.297 0.643 0.875 0.375 N 1.277 10 residues pruned to eliminate duplicates Z: 16 10.434 2.033 0.189 0.462 0.800 0.467 N 1.448 16 residues pruned to eliminate duplicates Z: 8 15.713 2.014 1.019 0.753 0.857 0.571 N 1.360 8 residues pruned to eliminate duplicates Z: 10 7.228 1.807 0.277 0.667 0.889 0.667 CB 1.006 10 residues pruned to eliminate duplicates Z: 24 14.134 2.163 0.271 0.451 0.826 0.478 CB 1.363 23 residues pruned to eliminate duplicates Z: 6 5.751 1.732 0.106 0.760 1.000 1.000 CB 1.065 Z: 8 5.812 1.734 0.235 0.540 0.857 0.571 N 1.150 8 residues pruned to eliminate duplicates Z: 7 6.587 1.807 0.312 0.674 0.833 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 9 4.433 1.935 -0.432 0.812 1.000 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 7 4.140 1.892 0.360 0.401 0.667 0.333 N 1.094 7 residues pruned to eliminate duplicates Z: 7 3.772 1.665 0.247 0.470 0.833 0.667 CB 0.918 Z: 8 4.662 1.697 0.051 0.391 0.857 0.286 CB 1.295 Z: 7 2.724 1.732 0.155 0.389 0.500 0.500 CB 1.251 4 residues pruned to eliminate duplicates Z: 6 5.572 1.501 1.114 0.569 0.800 0.400 N 0.919 Z: 7 4.356 1.948 0.010 0.376 0.833 0.667 CB 1.238 Z: 6 4.206 1.793 0.532 0.349 0.600 0.400 CB 1.344 Z: 6 3.067 1.467 0.767 0.460 0.600 0.600 O 0.919 Z: 6 2.480 1.142 0.423 0.533 0.800 0.800 N 0.826 Z: 8 8.114 1.650 0.797 0.656 0.714 0.429 N 1.253 Z: 8 4.590 1.781 0.263 0.216 0.857 0.286 CB 1.257 8 residues pruned to eliminate duplicates Z: 6 4.643 1.879 0.453 0.375 0.600 0.400 O 1.449 Z: 6 2.512 1.503 0.026 0.329 0.800 0.200 CB 1.098 Z: 9 6.760 2.028 0.474 0.382 0.625 0.500 CB 1.450 Z: 6 4.301 1.618 0.381 0.249 1.000 0.400 N 1.149 Z: 6 2.765 1.544 0.235 0.499 0.800 0.600 CB 0.812 Z: 7 3.023 1.333 0.582 0.326 0.667 0.500 N 1.063 Z: 8 2.003 1.543 -0.006 0.284 0.571 0.429 N 1.102 Z: 7 4.225 1.707 0.217 0.395 0.833 0.500 N 1.113 7 residues pruned to eliminate duplicates Z: 7 5.283 1.590 0.384 0.332 1.000 0.500 CB 1.178 Z: 7 3.442 1.836 0.047 0.474 1.000 0.667 CB 0.750 Z: 10 4.155 1.506 0.441 0.252 0.778 0.444 CB 1.091 Z: 12 12.642 1.833 0.854 0.516 0.818 0.455 N 1.349 Z: 6 2.728 1.837 0.251 0.434 0.600 0.400 CB 0.947 Z: 8 6.552 1.745 0.402 0.736 0.857 0.714 CB 0.955 Z: 6 3.153 1.347 0.720 0.487 0.800 0.400 N 0.771 Z: 8 7.016 1.815 0.160 0.694 1.000 0.571 N 1.055 6 residues pruned to eliminate duplicates Z: 15 13.299 1.801 0.285 0.823 1.000 0.786 CB 1.160 10 residues pruned to eliminate duplicates Z: 8 5.054 1.659 0.468 0.528 0.714 0.571 N 1.068 Z: 12 10.660 1.821 0.083 0.894 1.000 0.636 N 1.169 12 residues pruned to eliminate duplicates Z: 6 4.011 1.586 0.201 0.521 1.000 0.600 CB 0.923 Z: 6 9.621 1.861 0.306 0.715 1.000 0.600 CB 1.457 13 residues pruned to eliminate duplicates Z: 7 4.807 1.320 0.420 0.670 1.000 0.500 N 0.895 Z: 6 13.296 2.131 0.259 0.858 1.000 1.000 CB 1.633 6 residues pruned to eliminate duplicates Z: 8 3.903 1.515 0.981 0.239 0.571 0.286 CB 1.164 Z: 10 8.840 1.810 0.584 0.359 0.889 0.556 CB 1.346 10 residues pruned to eliminate duplicates Z: 7 6.026 1.621 0.191 0.613 1.000 0.500 CB 1.144 Z: 6 2.339 1.269 0.275 0.322 0.800 0.600 N 0.983 Z: 12 7.992 1.691 0.033 0.566 0.909 0.636 N 1.424 6 residues pruned to eliminate duplicates Z: 8 3.424 1.732 0.632 0.279 0.714 0.429 CB 0.823 Z: 14 4.826 1.677 0.390 0.397 0.615 0.385 CB 1.040 6 1.879 1.040 0.091 0.599 1.000 0.600 C 0.673 ? 6 1.037 1.234 0.292 0.299 1.000 1.000 CB 0.364 ? Z: 8 2.847 1.432 0.350 0.204 0.714 0.571 CB 1.107 6 1.532 1.328 0.530 0.298 0.600 0.600 CB 0.705 ? Using tripeptides from previous cycle as seeds Z: 9 8.345 1.692 0.250 0.611 0.875 0.500 N 1.435 Z: 7 9.236 1.819 0.241 0.786 1.000 0.667 CB 1.299 7 residues pruned to eliminate duplicates Z: 8 11.448 1.852 0.465 0.639 1.000 0.571 N 1.399 8 residues pruned to eliminate duplicates Z: 9 9.909 1.816 0.345 0.760 0.875 0.500 N 1.301 9 residues pruned to eliminate duplicates Z: 9 11.055 1.634 0.778 0.674 1.000 0.375 N 1.146 9 residues pruned to eliminate duplicates Z: 8 8.331 1.824 0.235 0.703 0.857 0.429 CB 1.356 8 residues pruned to eliminate duplicates Z: 9 8.186 1.843 0.057 0.769 1.000 0.500 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 10.789 1.880 0.289 0.696 1.000 0.429 CB 1.407 8 residues pruned to eliminate duplicates Z: 7 8.717 1.959 0.208 0.648 1.000 0.833 CB 1.310 Z: 7 6.613 1.983 0.277 0.577 0.833 0.500 N 1.188 7 residues pruned to eliminate duplicates Z: 7 11.573 2.022 0.551 0.572 1.000 0.500 N 1.406 9 residues pruned to eliminate duplicates Z: 7 11.092 2.075 0.287 0.679 1.000 0.500 N 1.438 8 residues pruned to eliminate duplicates Z: 7 8.912 2.056 0.378 0.578 0.833 0.500 N 1.430 7 residues pruned to eliminate duplicates Z: 8 9.120 2.034 0.563 0.406 0.857 0.429 CB 1.396 8 residues pruned to eliminate duplicates Z: 10 10.639 1.882 0.707 0.495 0.889 0.444 N 1.247 7 residues pruned to eliminate duplicates Z: 6 6.245 1.585 0.517 0.354 1.000 0.400 O 1.361 6 residues pruned to eliminate duplicates Z: 6 5.628 1.739 0.345 0.372 1.000 0.600 CB 1.235 5 residues pruned to eliminate duplicates Z: 9 3.568 1.414 0.517 0.537 0.750 0.375 CB 0.757 Z: 10 4.532 1.717 0.379 0.403 0.556 0.444 CB 1.273 18 residues pruned to eliminate duplicates Z: 9 5.792 1.731 0.294 0.403 0.750 0.375 CB 1.350 8 residues pruned to eliminate duplicates Z: 6 6.956 1.852 0.554 0.446 0.800 0.600 CB 1.428 6 residues pruned to eliminate duplicates Z: 6 5.630 1.631 0.762 0.591 0.800 0.400 N 1.004 6 residues pruned to eliminate duplicates Z: 6 5.860 1.555 0.699 0.651 0.800 0.600 N 1.077 6 residues pruned to eliminate duplicates Z: 6 13.895 2.239 0.196 0.819 1.000 1.000 N 1.760 6 residues pruned to eliminate duplicates Z: 14 15.220 1.897 0.516 0.525 0.923 0.615 CA 1.552 13 residues pruned to eliminate duplicates Z: 7 14.630 2.025 0.410 0.797 1.000 0.667 CB 1.613 7 residues pruned to eliminate duplicates Z: 9 5.745 1.687 0.315 0.504 0.750 0.500 CB 1.216 9 residues pruned to eliminate duplicates Z: 7 11.786 1.931 0.343 0.707 1.000 0.500 CB 1.537 7 residues pruned to eliminate duplicates Z: 7 5.162 2.170 0.211 0.368 0.833 0.167 CB 1.109 Z: 7 6.156 1.944 0.653 0.270 0.833 0.333 CB 1.219 7 residues pruned to eliminate duplicates Z: 6 3.670 2.082 0.254 0.141 0.800 0.000 CB 1.225 6 residues pruned to eliminate duplicates Z: 6 2.414 2.312 0.084 0.100 0.600 0.200 CB 1.197 6 residues pruned to eliminate duplicates Z: 8 5.382 1.930 0.407 0.270 0.714 0.286 CB 1.362 7 residues pruned to eliminate duplicates 6 1.826 1.691 -0.064 0.536 0.800 0.200 CB 0.622 ? Z: 11 2.635 1.459 0.169 0.191 0.800 0.200 CB 0.884 Z: 8 4.070 1.622 0.541 0.304 0.571 0.143 N 1.340 5 residues pruned to eliminate duplicates Z: 9 7.071 1.549 0.448 0.531 0.875 0.375 CB 1.236 14 residues pruned to eliminate duplicates Z: 7 4.077 1.547 0.446 0.409 0.667 0.333 N 1.227 7 residues pruned to eliminate duplicates Z: 6 3.929 1.534 0.521 0.279 0.800 0.000 N 1.209 6 residues pruned to eliminate duplicates Z: 6 3.410 1.524 0.290 0.427 1.000 0.600 CB 0.837 6 residues pruned to eliminate duplicates Z: 7 4.146 1.534 0.472 0.563 0.667 0.333 O 1.058 5 residues pruned to eliminate duplicates Z: 6 3.494 1.475 0.021 0.618 1.000 0.200 O 0.928 6 residues pruned to eliminate duplicates Z: 9 4.542 1.458 0.276 0.290 1.000 0.250 CB 1.093 9 residues pruned to eliminate duplicates Z: 9 3.133 1.464 0.111 0.422 0.750 0.250 CB 0.985 9 residues pruned to eliminate duplicates Z: 8 4.917 1.726 0.424 0.446 0.857 0.571 CB 0.933 4 residues pruned to eliminate duplicates Z: 8 6.370 1.676 0.439 0.721 0.857 0.714 CB 0.954 7 residues pruned to eliminate duplicates Z: 6 10.864 1.787 0.941 0.761 1.000 0.600 CB 1.111 7 residues pruned to eliminate duplicates Z: 8 6.028 1.740 0.724 0.448 0.714 0.571 CB 1.121 Z: 7 5.308 1.833 0.548 0.422 0.667 0.000 CB 1.243 7 residues pruned to eliminate duplicates Z: 7 6.363 1.916 0.400 0.304 1.000 0.333 CB 1.204 12 residues pruned to eliminate duplicates Z: 7 6.360 1.892 0.645 0.386 0.667 0.167 N 1.412 7 residues pruned to eliminate duplicates Z: 7 3.794 1.724 0.363 0.597 1.000 0.667 CB 0.601 2 residues pruned to eliminate duplicates Z: 7 5.480 1.679 0.305 0.519 1.000 0.667 CB 1.002 7 residues pruned to eliminate duplicates Z: 14 6.269 1.636 0.345 0.502 1.000 0.692 CB 0.789 11 residues pruned to eliminate duplicates Z: 10 5.285 1.547 0.371 0.562 1.000 0.667 CB 0.782 10 residues pruned to eliminate duplicates Z: 13 8.029 1.645 0.475 0.582 1.000 0.750 CB 0.883 14 residues pruned to eliminate duplicates Z: 6 4.745 1.663 0.092 0.785 1.000 0.600 CB 0.909 6 residues pruned to eliminate duplicates Z: 9 7.248 1.708 0.076 0.628 0.875 0.750 N 1.412 6 residues pruned to eliminate duplicates Z: 10 9.454 1.748 0.303 0.690 1.000 0.444 CB 1.162 7 residues pruned to eliminate duplicates Z: 6 10.437 1.977 0.235 0.803 1.000 0.600 CB 1.467 6 residues pruned to eliminate duplicates Z: 9 5.867 1.937 0.295 0.515 0.625 0.375 CB 1.303 9 residues pruned to eliminate duplicates Z: 9 8.388 1.964 0.428 0.504 0.875 0.625 CB 1.203 9 residues pruned to eliminate duplicates Z: 7 3.049 1.869 0.326 0.355 0.500 0.167 CB 1.174 7 residues pruned to eliminate duplicates Z: 10 2.816 1.777 0.014 0.151 0.667 0.333 CB 1.200 8 residues pruned to eliminate duplicates Z: 6 4.905 1.479 0.672 0.702 0.800 0.800 N 0.923 6 residues pruned to eliminate duplicates Z: 13 4.685 1.847 0.196 0.611 0.667 0.583 N 0.827 13 residues pruned to eliminate duplicates Z: 10 4.451 1.430 0.331 0.495 0.778 0.444 N 1.007 10 residues pruned to eliminate duplicates Z: 16 9.646 1.730 0.299 0.566 0.867 0.533 N 1.200 16 residues pruned to eliminate duplicates Z: 14 6.799 1.808 0.470 0.580 0.692 0.462 N 0.949 14 residues pruned to eliminate duplicates Z: 9 5.104 1.885 0.422 0.381 0.750 0.250 CB 1.019 9 residues pruned to eliminate duplicates Z: 12 6.481 1.872 0.375 0.411 0.727 0.273 N 1.146 12 residues pruned to eliminate duplicates Z: 11 8.254 1.876 0.045 0.776 0.900 0.800 CB 1.159 11 residues pruned to eliminate duplicates Z: 11 8.168 1.939 0.185 0.733 0.800 0.600 N 1.140 11 residues pruned to eliminate duplicates Z: 10 7.870 1.971 0.153 0.748 0.778 0.667 CB 1.189 10 residues pruned to eliminate duplicates Z: 14 9.781 1.894 0.198 0.600 0.769 0.615 N 1.414 14 residues pruned to eliminate duplicates Z: 9 5.474 1.678 0.368 0.352 0.875 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 9 6.474 1.785 0.786 0.508 0.875 0.375 CB 0.814 9 residues pruned to eliminate duplicates Z: 11 4.243 1.560 0.510 0.419 0.700 0.300 N 0.885 11 residues pruned to eliminate duplicates Z: 12 17.641 2.140 0.578 0.590 1.000 0.455 CB 1.445 7 residues pruned to eliminate duplicates Z: 20 16.506 2.023 0.469 0.533 0.842 0.421 N 1.466 26 residues pruned to eliminate duplicates Z: 6 7.801 1.766 0.398 0.560 1.000 0.600 N 1.333 6 residues pruned to eliminate duplicates Z: 6 6.398 1.649 0.739 0.413 1.000 0.800 CB 1.093 6 residues pruned to eliminate duplicates Z: 21 16.046 1.941 0.411 0.524 0.900 0.450 CB 1.421 20 residues pruned to eliminate duplicates Z: 6 5.145 1.716 0.699 0.203 0.800 0.200 CB 1.402 6 residues pruned to eliminate duplicates Z: 18 17.341 2.045 0.491 0.565 0.941 0.529 CB 1.375 18 residues pruned to eliminate duplicates Z: 12 12.516 1.838 0.492 0.526 0.909 0.727 O 1.476 12 residues pruned to eliminate duplicates Z: 20 15.533 1.992 0.361 0.526 0.947 0.526 CB 1.352 21 residues pruned to eliminate duplicates 7 1.941 1.409 0.269 0.418 0.833 0.000 N 0.579 ? Z: 7 5.727 1.820 0.371 0.371 0.833 0.333 N 1.291 7 residues pruned to eliminate duplicates Z: 21 18.067 2.032 0.472 0.520 0.900 0.450 N 1.472 20 residues pruned to eliminate duplicates Z: 6 3.139 1.483 0.337 0.370 1.000 0.000 N 0.813 6 residues pruned to eliminate duplicates Z: 14 9.513 1.964 0.109 0.519 0.846 0.462 N 1.404 14 residues pruned to eliminate duplicates Z: 21 10.293 2.069 0.138 0.430 0.850 0.450 CB 1.237 21 residues pruned to eliminate duplicates Z: 11 7.269 1.876 0.271 0.467 0.900 0.100 N 1.108 13 residues pruned to eliminate duplicates Z: 6 6.468 1.941 0.233 0.531 0.800 0.200 N 1.465 6 residues pruned to eliminate duplicates Z: 18 12.046 2.335 0.179 0.432 0.824 0.529 CB 1.382 18 residues pruned to eliminate duplicates Z: 17 13.567 2.329 0.253 0.518 0.812 0.688 CB 1.406 17 residues pruned to eliminate duplicates Z: 19 13.887 2.237 0.268 0.479 0.778 0.611 CB 1.515 19 residues pruned to eliminate duplicates Z: 24 13.961 2.170 0.327 0.477 0.783 0.565 CB 1.322 24 residues pruned to eliminate duplicates Z: 25 14.147 2.233 0.124 0.449 0.875 0.417 CB 1.386 25 residues pruned to eliminate duplicates Z: 21 13.394 2.257 0.269 0.454 0.750 0.600 CB 1.462 21 residues pruned to eliminate duplicates Z: 18 18.732 2.305 0.395 0.536 0.882 0.647 CB 1.544 19 residues pruned to eliminate duplicates 6 1.261 1.739 -0.346 0.283 0.800 0.600 CB 0.791 ? Z: 8 11.648 1.927 1.120 0.372 0.857 0.571 N 1.442 4 residues pruned to eliminate duplicates Z: 7 9.957 2.078 0.577 0.331 0.833 0.667 N 1.791 7 residues pruned to eliminate duplicates Z: 20 15.061 2.208 0.253 0.474 0.842 0.579 CB 1.523 20 residues pruned to eliminate duplicates Z: 30 19.591 2.124 0.371 0.496 0.897 0.586 CB 1.399 26 residues pruned to eliminate duplicates Z: 11 10.817 1.875 0.450 0.478 1.000 0.500 CB 1.285 9 residues pruned to eliminate duplicates Z: 9 10.666 1.908 0.703 0.448 1.000 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 7 2.638 1.742 0.165 0.404 0.667 0.167 CB 0.880 7 residues pruned to eliminate duplicates Z: 29 12.034 2.092 0.351 0.404 0.679 0.393 CB 1.312 29 residues pruned to eliminate duplicates Z: 12 9.448 1.819 0.422 0.433 0.909 0.455 CB 1.298 18 residues pruned to eliminate duplicates Z: 7 14.316 2.064 0.668 0.629 0.833 0.833 N 1.803 6 residues pruned to eliminate duplicates Z: 8 12.603 2.012 0.421 0.774 1.000 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 8 8.926 2.013 0.408 0.649 0.714 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 6 8.140 2.047 0.450 0.536 0.800 0.600 CB 1.480 6 residues pruned to eliminate duplicates Z: 8 11.494 2.018 0.346 0.692 1.000 0.571 CB 1.341 7 residues pruned to eliminate duplicates Z: 7 12.104 2.098 0.429 0.764 1.000 0.667 CB 1.303 7 residues pruned to eliminate duplicates Z: 9 5.648 1.823 0.338 0.440 0.625 0.375 CB 1.392 9 residues pruned to eliminate duplicates Z: 10 6.506 1.758 0.605 0.288 0.889 0.333 N 1.097 10 residues pruned to eliminate duplicates Z: 9 8.016 2.196 0.262 0.578 0.750 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 12 21.556 2.280 0.586 0.554 1.000 0.545 CB 1.706 46 residues pruned to eliminate duplicates Z: 11 19.563 1.967 0.791 0.814 1.000 0.800 CB 1.336 11 residues pruned to eliminate duplicates Z: 13 20.177 2.094 0.833 0.549 1.000 0.500 CB 1.446 13 residues pruned to eliminate duplicates Z: 9 27.534 2.358 0.804 0.845 1.000 0.875 CB 1.702 9 residues pruned to eliminate duplicates Z: 14 16.821 2.091 0.922 0.493 0.846 0.385 CB 1.381 13 residues pruned to eliminate duplicates Z: 8 15.893 2.307 0.467 0.797 0.857 0.857 CA 1.596 8 residues pruned to eliminate duplicates Z: 12 27.441 2.276 0.744 0.686 1.000 0.636 N 1.758 13 residues pruned to eliminate duplicates Z: 12 22.015 2.156 0.946 0.670 0.909 0.636 CB 1.487 12 residues pruned to eliminate duplicates Z: 10 7.163 1.895 0.302 0.633 0.889 0.667 CB 0.961 8 residues pruned to eliminate duplicates Z: 10 11.076 1.907 0.384 0.790 0.889 0.556 N 1.220 10 residues pruned to eliminate duplicates Z: 9 14.048 2.256 0.167 0.781 0.875 0.500 CB 1.683 9 residues pruned to eliminate duplicates Z: 12 8.032 1.955 0.145 0.602 0.818 0.364 CB 1.199 12 residues pruned to eliminate duplicates Z: 14 10.994 2.104 0.521 0.640 0.769 0.615 CB 1.087 14 residues pruned to eliminate duplicates Z: 9 7.204 2.149 0.899 0.530 0.625 0.375 CB 0.969 12 residues pruned to eliminate duplicates Z: 15 17.058 2.158 0.667 0.687 0.929 0.571 CB 1.149 15 residues pruned to eliminate duplicates Z: 17 16.627 1.955 0.618 0.599 0.938 0.438 CB 1.276 17 residues pruned to eliminate duplicates Z: 15 15.168 2.015 0.523 0.693 0.857 0.571 CB 1.293 15 residues pruned to eliminate duplicates Z: 16 18.247 2.115 0.667 0.725 0.867 0.600 CB 1.259 16 residues pruned to eliminate duplicates Z: 19 13.272 2.010 0.469 0.604 0.889 0.556 CB 1.081 19 residues pruned to eliminate duplicates Z: 11 17.642 1.991 0.848 0.872 0.900 0.900 CB 1.228 11 residues pruned to eliminate duplicates Z: 17 15.912 1.924 0.785 0.834 0.875 0.812 CB 0.992 17 residues pruned to eliminate duplicates Z: 19 15.382 2.008 0.555 0.718 0.889 0.667 CB 1.072 19 residues pruned to eliminate duplicates Z: 17 20.827 2.157 0.587 0.791 1.000 0.688 CB 1.178 17 residues pruned to eliminate duplicates Z: 7 8.393 1.701 0.379 0.818 1.000 0.833 CB 1.108 5 residues pruned to eliminate duplicates Z: 8 5.621 1.785 0.261 0.622 0.857 0.571 CB 0.981 6 residues pruned to eliminate duplicates Z: 6 6.820 1.920 0.841 0.797 1.000 0.600 CB 0.666 6 residues pruned to eliminate duplicates Z: 6 2.797 1.938 0.177 0.508 0.400 0.200 CB 1.361 6 residues pruned to eliminate duplicates Z: 7 7.735 1.741 0.602 0.843 0.833 0.500 N 1.012 8 residues pruned to eliminate duplicates Z: 7 9.815 1.874 0.548 0.720 1.000 0.333 CB 1.132 7 residues pruned to eliminate duplicates 279 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 7 D: 7 E: 7 F: 8 G: 8 H: 9 I: 7 J: 10 K: 8 L: 8 M: 8 N: 9 O: 8 P: 10 Q: 9 R: 13 S: 12 T: 18 U: 21 V: 32 W: 9 X: 12 Y: 16 Z: 7 CC for partial structure against native data = 12.43 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.504, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.637, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.637, Connect. = 0.754 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3500 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 663 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 22.809 2.333 0.707 0.862 1.000 0.714 CB 1.590 B: 24 9.913 2.125 0.234 0.352 0.739 0.391 CB 1.252 C: 7 8.120 2.054 0.314 0.679 1.000 0.833 CB 1.041 D: 12 10.880 1.768 0.658 0.700 0.818 0.727 CB 1.140 12 residues pruned to eliminate duplicates E: 7 10.232 2.158 0.235 0.859 0.833 0.833 CB 1.384 F: 17 9.293 2.250 0.156 0.479 0.750 0.562 CB 1.217 17 residues pruned to eliminate duplicates G: 10 13.016 2.182 0.493 0.653 0.889 0.667 CB 1.299 H: 8 7.300 2.128 0.593 0.610 0.857 0.571 CB 0.856 I: 7 4.941 2.065 -0.039 0.732 0.833 0.667 CB 0.991 7 residues pruned to eliminate duplicates J: 9 5.284 2.358 0.238 0.454 0.750 0.500 CB 0.895 9 residues pruned to eliminate duplicates K: 11 21.397 1.903 0.919 0.810 0.900 0.700 CB 1.571 10 residues pruned to eliminate duplicates L: 7 12.189 2.088 0.444 0.872 0.833 0.667 CB 1.443 7 residues pruned to eliminate duplicates M: 8 9.146 2.085 -0.052 0.723 1.000 0.714 N 1.430 N: 10 5.496 1.646 0.250 0.360 0.889 0.556 CB 1.164 O: 7 5.153 1.836 0.038 0.506 0.833 0.333 CB 1.316 7 residues pruned to eliminate duplicates P: 16 11.112 1.706 0.370 0.878 0.933 0.800 CB 0.955 Q: 12 16.022 2.179 0.579 0.780 0.909 0.727 CB 1.207 R: 9 9.780 2.236 0.446 0.494 0.875 0.500 CB 1.229 S: 12 14.237 1.938 0.560 0.872 0.909 0.818 CB 1.138 12 residues pruned to eliminate duplicates T: 6 3.844 2.034 -0.325 0.581 1.000 0.800 CB 1.159 7 residues pruned to eliminate duplicates U: 12 5.398 1.961 0.492 0.361 0.909 0.364 CB 0.710 V: 6 2.377 1.879 0.260 0.479 0.600 0.600 CB 0.764 W: 11 16.519 2.036 0.767 0.652 0.800 0.600 CB 1.576 11 residues pruned to eliminate duplicates X: 8 7.368 2.156 0.397 0.637 0.571 0.429 CB 1.423 6 residues pruned to eliminate duplicates Y: 9 20.068 2.286 0.554 0.797 1.000 0.750 CB 1.540 8 residues pruned to eliminate duplicates Z: 13 10.940 1.716 0.634 0.667 0.833 0.583 N 1.159 Z: 6 6.963 1.899 0.476 0.859 0.600 0.600 CB 1.363 6 residues pruned to eliminate duplicates Z: 7 6.067 1.786 0.249 0.651 1.000 0.667 CB 0.965 Z: 6 11.291 1.843 0.340 0.809 1.000 0.400 CB 1.562 10 residues pruned to eliminate duplicates Z: 8 6.042 1.751 0.421 0.460 0.857 0.429 CB 1.116 Z: 6 8.626 1.914 0.165 0.651 1.000 0.800 CB 1.504 Z: 6 2.877 1.582 0.263 0.854 0.600 0.600 N 0.792 Z: 6 4.005 1.862 -0.168 0.633 0.800 0.800 N 1.275 Z: 10 7.275 1.695 0.384 0.435 0.889 0.444 CB 1.243 Z: 7 5.475 1.717 0.678 0.406 0.667 0.500 CB 1.285 Z: 12 7.429 1.675 0.391 0.499 0.818 0.364 CB 1.176 12 residues pruned to eliminate duplicates Z: 6 7.022 1.678 0.319 0.786 0.800 0.600 O 1.380 6 residues pruned to eliminate duplicates 6 1.449 1.346 0.529 0.329 0.600 0.400 CB 0.634 ? Z: 7 5.335 1.565 0.359 0.861 1.000 0.667 CB 0.752 Z: 21 16.454 1.972 0.486 0.512 0.900 0.400 CB 1.378 Z: 10 7.454 2.015 0.144 0.316 0.889 0.222 N 1.487 Z: 7 11.557 2.100 0.359 0.778 1.000 1.000 CB 1.294 10 residues pruned to eliminate duplicates 6 1.590 1.867 0.134 0.592 0.800 0.400 CB 0.385 ? Z: 8 4.620 1.528 0.574 0.351 0.714 0.714 CB 1.195 Z: 9 29.416 2.356 0.987 0.759 1.000 0.625 CB 1.765 10 residues pruned to eliminate duplicates Z: 7 4.878 1.844 0.359 0.364 0.667 0.500 CB 1.379 7 residues pruned to eliminate duplicates Z: 8 13.996 2.145 0.237 0.759 1.000 0.571 CB 1.583 Z: 7 7.017 1.787 0.267 0.567 1.000 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 11 6.576 1.781 0.266 0.631 1.000 0.600 CB 0.815 Z: 7 5.302 1.479 0.323 0.517 1.000 0.333 N 1.088 9 residues pruned to eliminate duplicates Z: 6 3.479 1.579 0.191 0.761 0.800 0.800 CB 0.820 Z: 11 3.691 1.654 0.408 0.242 0.600 0.300 CB 1.125 Z: 9 16.421 2.158 0.356 0.833 1.000 0.875 N 1.488 9 residues pruned to eliminate duplicates Z: 6 5.178 1.712 0.090 0.778 1.000 1.000 CB 0.971 6 residues pruned to eliminate duplicates Z: 7 7.865 1.817 0.444 0.651 0.833 0.667 CB 1.275 6 residues pruned to eliminate duplicates Z: 10 10.469 1.937 0.326 0.537 1.000 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 7 6.704 1.902 0.167 0.696 1.000 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 8 14.360 2.164 0.225 0.683 1.000 0.857 CB 1.730 Z: 15 18.866 2.083 0.895 0.718 0.929 0.643 CB 1.129 11 residues pruned to eliminate duplicates Z: 8 7.244 1.922 0.070 0.732 1.000 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 9 3.909 1.619 0.046 0.293 1.000 0.375 CB 1.030 Z: 12 4.928 1.730 0.397 0.746 0.909 0.636 CB 0.543 Z: 10 6.708 1.670 -0.012 0.760 0.889 0.667 CB 1.210 Z: 6 5.490 1.953 -0.121 0.828 0.800 0.800 CB 1.347 Z: 18 9.539 2.024 0.374 0.403 0.706 0.353 CB 1.305 34 residues pruned to eliminate duplicates Z: 8 5.441 1.781 0.135 0.529 0.857 0.571 CB 1.154 8 residues pruned to eliminate duplicates Z: 9 6.853 1.682 0.467 0.315 0.875 0.625 CB 1.378 8 residues pruned to eliminate duplicates Z: 13 5.231 1.712 0.490 0.382 0.833 0.667 CB 0.806 16 residues pruned to eliminate duplicates Z: 8 6.158 1.745 0.603 0.535 0.714 0.429 CB 1.126 6 1.803 1.718 -0.011 0.766 0.800 0.600 CB 0.469 ? Z: 9 25.891 2.213 0.820 0.836 1.000 1.000 CB 1.700 9 residues pruned to eliminate duplicates Z: 9 7.532 1.864 0.395 0.449 0.750 0.500 CB 1.439 Z: 6 4.211 1.595 0.394 0.435 0.800 0.400 N 1.132 Z: 14 8.714 2.031 0.033 0.745 0.846 0.615 CB 1.093 14 residues pruned to eliminate duplicates Z: 11 22.805 2.037 1.079 0.702 0.900 0.500 N 1.574 11 residues pruned to eliminate duplicates Z: 7 7.618 1.884 0.114 0.693 0.833 0.667 N 1.490 Z: 8 7.171 1.948 0.299 0.795 0.714 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 6 2.014 1.297 0.511 0.315 0.800 0.400 N 0.705 Z: 7 7.702 1.892 0.462 0.632 1.000 0.167 CB 1.004 Z: 7 8.629 1.898 0.595 0.306 1.000 0.500 CB 1.444 Z: 6 4.853 1.599 0.478 0.795 1.000 0.600 CB 0.709 Z: 10 3.982 1.519 0.477 0.297 0.667 0.333 N 1.113 Z: 8 4.529 1.533 0.471 0.710 0.857 0.286 CB 0.732 Z: 7 5.582 1.791 0.371 0.469 0.833 0.500 CB 1.149 Z: 8 3.405 1.742 0.142 0.559 0.857 0.286 CB 0.712 8 residues pruned to eliminate duplicates Z: 10 9.539 1.664 0.829 0.658 1.000 0.444 CB 0.902 10 residues pruned to eliminate duplicates Z: 6 2.020 1.442 0.441 0.297 0.600 0.400 CB 0.909 Z: 10 3.231 1.686 -0.025 0.466 0.778 0.444 CB 0.872 Z: 6 3.290 1.463 0.237 0.446 0.800 0.400 CA 1.073 5 residues pruned to eliminate duplicates Z: 7 5.574 1.544 0.696 0.636 0.833 0.167 CB 0.918 7 residues pruned to eliminate duplicates Z: 6 3.301 1.672 0.828 0.535 0.800 0.600 CB 0.583 Z: 6 6.034 2.055 0.807 0.326 0.800 0.600 N 1.099 Z: 8 6.541 1.793 0.430 0.323 0.857 0.571 CA 1.367 9 residues pruned to eliminate duplicates Z: 9 3.822 1.665 0.367 0.422 0.500 0.250 CA 1.288 Z: 9 4.736 1.560 0.555 0.267 0.875 0.625 N 1.028 Z: 10 5.491 1.453 0.562 0.546 0.778 0.667 CB 0.992 Z: 6 2.815 1.948 -0.284 0.420 0.800 0.600 CB 1.226 Z: 23 14.329 1.949 0.282 0.505 0.909 0.409 CB 1.339 20 residues pruned to eliminate duplicates Z: 9 6.527 1.813 0.289 0.437 0.750 0.500 CB 1.405 9 residues pruned to eliminate duplicates Z: 8 5.488 2.197 0.087 0.539 0.714 0.714 CB 1.170 Z: 7 2.397 1.673 0.415 0.698 0.833 0.500 CB 0.414 7 residues pruned to eliminate duplicates Z: 9 5.698 1.724 0.610 0.534 0.750 0.625 N 0.936 Z: 12 8.847 1.727 0.561 0.747 0.818 0.727 CB 0.970 12 residues pruned to eliminate duplicates Z: 6 3.962 1.926 0.793 0.778 1.000 0.600 CB 0.402 Z: 6 2.767 1.511 0.093 0.507 0.600 0.600 N 1.241 Z: 6 4.161 1.730 0.002 0.691 1.000 0.600 N 0.902 Z: 10 6.079 1.635 0.221 0.835 0.889 0.556 CB 0.855 10 residues pruned to eliminate duplicates Z: 6 4.530 1.690 0.331 0.613 0.800 0.600 CB 1.012 6 residues pruned to eliminate duplicates 6 1.164 1.511 0.346 0.358 0.400 0.400 CB 0.746 ? Z: 16 13.749 1.881 0.442 0.818 0.867 0.800 CB 1.145 16 residues pruned to eliminate duplicates Z: 10 19.250 1.994 0.867 0.883 1.000 0.667 CB 1.247 10 residues pruned to eliminate duplicates Z: 10 5.609 1.666 0.444 0.261 0.778 0.333 CB 1.313 Z: 7 4.832 1.642 0.259 0.456 0.833 0.500 N 1.198 4 residues pruned to eliminate duplicates Z: 13 13.006 1.835 0.374 0.806 1.000 0.750 N 1.140 13 residues pruned to eliminate duplicates Z: 6 2.923 1.856 -0.073 0.540 0.800 0.800 N 0.913 6 1.915 1.401 0.350 0.299 0.600 0.400 CB 0.945 ? Z: 7 4.889 1.527 0.340 0.502 0.833 0.667 CB 1.168 Z: 6 5.792 1.601 0.761 0.630 0.800 0.400 CB 1.017 Z: 8 4.048 1.859 0.098 0.378 0.857 0.714 CB 0.995 6 residues pruned to eliminate duplicates Z: 10 4.828 1.556 0.448 0.228 0.889 0.333 N 1.104 Z: 6 12.405 2.704 0.433 0.762 1.000 1.000 CB 1.135 17 residues pruned to eliminate duplicates Z: 6 4.983 1.768 0.512 0.330 0.800 0.400 O 1.255 6 residues pruned to eliminate duplicates Z: 14 12.437 2.255 0.234 0.531 0.846 0.692 CB 1.422 22 residues pruned to eliminate duplicates Z: 17 6.241 1.872 0.515 0.382 0.750 0.375 CB 0.832 17 residues pruned to eliminate duplicates Z: 6 4.703 1.717 0.880 0.293 0.600 0.400 N 1.370 Z: 7 3.057 1.701 0.262 0.191 0.667 0.167 N 1.263 Z: 6 7.812 1.899 0.604 0.474 0.800 0.600 CB 1.472 6 residues pruned to eliminate duplicates Z: 8 5.196 1.724 -0.066 0.479 0.857 0.857 O 1.452 Z: 8 4.738 1.843 -0.110 0.376 0.857 0.429 CB 1.455 Z: 7 4.130 1.674 0.343 0.368 0.833 0.500 CB 1.036 7 1.582 1.277 0.371 0.118 0.833 0.667 O 0.716 ? Z: 6 5.934 1.633 0.203 0.641 1.000 0.800 N 1.185 Z: 7 3.956 1.829 -0.135 0.371 0.833 0.500 C 1.406 7 residues pruned to eliminate duplicates Z: 13 4.052 1.555 0.532 0.321 0.750 0.500 CB 0.797 Z: 10 6.385 1.886 -0.029 0.384 1.000 0.444 CB 1.314 12 residues pruned to eliminate duplicates Z: 7 6.620 1.971 0.620 0.396 0.833 0.500 CB 1.133 Z: 12 6.731 1.777 0.587 0.306 0.909 0.455 CB 0.982 5 residues pruned to eliminate duplicates Z: 9 10.850 1.889 0.370 0.765 0.875 0.625 CB 1.339 6 residues pruned to eliminate duplicates Z: 6 3.389 1.865 0.070 0.529 0.600 0.400 N 1.231 Z: 8 6.254 1.658 0.460 0.577 0.714 0.571 CB 1.270 7 residues pruned to eliminate duplicates Z: 9 3.111 1.709 0.649 0.262 0.500 0.250 CB 1.024 7 residues pruned to eliminate duplicates Z: 8 6.479 1.866 0.379 0.354 1.000 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 21 14.918 2.057 0.229 0.563 0.900 0.650 CB 1.380 22 residues pruned to eliminate duplicates Z: 7 2.658 1.429 0.535 0.496 0.833 0.500 N 0.596 Z: 9 3.967 1.747 -0.088 0.572 0.875 0.500 CB 0.938 9 residues pruned to eliminate duplicates Z: 7 3.912 1.455 0.511 0.318 0.833 0.500 O 1.065 Z: 8 2.208 1.485 0.376 0.327 0.571 0.286 CB 0.864 Z: 6 2.421 1.364 0.665 0.296 0.600 0.600 O 0.998 Z: 9 10.142 1.913 0.122 0.824 1.000 0.750 CB 1.262 9 residues pruned to eliminate duplicates Z: 6 2.760 1.448 0.478 0.452 0.800 0.600 CB 0.757 Z: 7 3.480 1.523 0.268 0.364 0.833 0.500 CB 1.022 Z: 13 17.759 2.105 0.564 0.581 1.000 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 6 3.789 1.392 0.655 0.377 0.800 0.400 CB 1.048 Z: 9 5.825 1.744 0.278 0.557 0.875 0.500 CB 0.999 8 residues pruned to eliminate duplicates Z: 8 4.703 1.834 0.096 0.665 1.000 0.571 CB 0.759 Z: 19 6.207 1.486 0.374 0.337 0.778 0.444 CB 1.100 19 residues pruned to eliminate duplicates Z: 9 5.416 1.724 -0.099 0.634 0.875 0.500 O 1.242 Z: 9 5.334 1.725 0.434 0.304 0.875 0.250 CB 1.084 9 residues pruned to eliminate duplicates Z: 8 3.137 1.504 0.497 0.266 0.714 0.571 N 0.962 Z: 11 8.066 1.864 0.121 0.645 0.900 0.700 CB 1.185 18 residues pruned to eliminate duplicates 7 1.919 1.388 -0.086 0.433 1.000 0.500 CB 0.662 ? Z: 7 4.566 1.566 0.123 0.628 0.833 0.500 O 1.128 Z: 7 3.573 1.764 0.455 0.302 0.667 0.500 N 1.063 Z: 12 9.666 1.837 0.287 0.492 0.909 0.455 CB 1.367 11 residues pruned to eliminate duplicates Z: 19 5.758 1.720 0.078 0.360 0.889 0.444 CB 0.958 13 residues pruned to eliminate duplicates Z: 6 5.144 1.893 0.188 0.413 1.000 1.000 CB 1.121 6 residues pruned to eliminate duplicates Z: 7 3.461 1.691 0.295 0.347 0.833 0.500 CB 0.914 Z: 6 2.644 1.366 0.193 0.328 1.000 0.400 CB 0.876 Z: 6 2.931 1.192 0.278 0.448 1.000 0.600 C 0.908 6 1.213 1.397 0.592 0.401 0.800 0.400 CB 0.338 ? Z: 8 4.200 1.368 1.342 0.323 0.857 0.571 CB 0.703 Using tripeptides from previous cycle as seeds Z: 7 4.789 1.644 0.234 0.398 0.833 0.500 N 1.288 7 residues pruned to eliminate duplicates Z: 6 6.220 2.094 0.027 0.457 1.000 0.800 CB 1.351 Z: 6 5.364 1.819 0.442 0.363 0.800 0.400 O 1.326 Z: 6 2.601 1.597 0.243 0.473 0.600 0.200 CB 1.004 6 residues pruned to eliminate duplicates Z: 9 5.223 1.723 0.328 0.381 0.875 0.375 N 1.046 10 residues pruned to eliminate duplicates Z: 9 5.597 1.719 0.153 0.302 1.000 0.250 CB 1.246 8 residues pruned to eliminate duplicates Z: 9 5.185 1.768 0.342 0.253 0.750 0.500 CB 1.367 9 residues pruned to eliminate duplicates Z: 7 5.225 1.696 0.308 0.352 1.000 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 10 9.820 1.936 0.252 0.578 1.000 0.667 N 1.252 9 residues pruned to eliminate duplicates Z: 9 8.826 1.835 0.358 0.738 0.750 0.625 CB 1.349 10 residues pruned to eliminate duplicates Z: 9 8.299 1.809 0.319 0.675 0.750 0.250 N 1.396 9 residues pruned to eliminate duplicates Z: 9 8.990 1.785 0.344 0.808 0.875 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 10 10.242 1.720 0.271 0.806 1.000 0.556 CB 1.195 9 residues pruned to eliminate duplicates Z: 9 11.179 1.743 0.601 0.785 1.000 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 8 12.016 1.791 0.257 0.843 1.000 0.714 CB 1.502 8 residues pruned to eliminate duplicates Z: 12 6.758 1.685 0.324 0.518 0.909 0.455 CB 0.987 12 residues pruned to eliminate duplicates Z: 8 7.584 1.898 0.301 0.576 0.857 0.714 CB 1.258 8 residues pruned to eliminate duplicates Z: 10 7.437 1.738 0.431 0.654 0.889 0.667 CB 0.972 10 residues pruned to eliminate duplicates Z: 8 8.487 1.854 0.232 0.650 1.000 0.429 CB 1.221 8 residues pruned to eliminate duplicates Z: 8 9.763 1.947 0.199 0.627 1.000 0.714 CB 1.402 8 residues pruned to eliminate duplicates Z: 7 9.825 2.161 0.248 0.619 1.000 0.667 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 10.226 2.154 0.240 0.661 1.000 0.800 CB 1.475 6 residues pruned to eliminate duplicates Z: 7 4.079 1.872 0.300 0.546 0.667 0.500 N 0.981 7 residues pruned to eliminate duplicates Z: 11 10.203 1.901 0.733 0.518 0.900 0.300 CB 1.069 9 residues pruned to eliminate duplicates Z: 8 13.851 2.149 0.723 0.600 0.857 0.571 N 1.499 8 residues pruned to eliminate duplicates Z: 11 12.588 1.859 0.508 0.647 1.000 0.400 CB 1.238 11 residues pruned to eliminate duplicates Z: 8 15.597 2.140 0.532 0.655 1.000 0.571 N 1.557 8 residues pruned to eliminate duplicates Z: 9 15.523 2.103 0.725 0.679 0.875 0.625 CB 1.466 10 residues pruned to eliminate duplicates Z: 9 17.668 2.092 0.711 0.672 1.000 0.625 CB 1.489 9 residues pruned to eliminate duplicates Z: 9 6.654 1.773 0.391 0.309 0.875 0.625 CB 1.346 9 residues pruned to eliminate duplicates Z: 8 6.020 1.641 0.214 0.598 0.857 0.429 CB 1.214 Z: 9 7.923 1.638 0.441 0.535 0.875 0.750 N 1.311 Z: 8 6.535 1.657 0.319 0.473 1.000 0.571 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 7.924 1.525 0.669 0.585 0.857 0.429 N 1.265 9 residues pruned to eliminate duplicates Z: 8 6.793 1.490 0.430 0.702 0.857 0.571 O 1.170 Z: 6 3.411 1.459 0.665 0.747 0.600 0.400 O 0.839 14 residues pruned to eliminate duplicates 6 0.628 1.827 0.371 0.100 0.600 0.200 CB 0.311 ? Z: 10 3.733 2.043 0.385 0.126 0.667 0.222 CB 1.054 Z: 8 7.875 1.974 0.687 0.383 0.714 0.143 CB 1.417 10 residues pruned to eliminate duplicates Z: 7 6.790 2.067 0.476 0.420 0.667 0.333 CB 1.481 7 residues pruned to eliminate duplicates Z: 7 12.500 2.251 0.681 0.403 1.000 0.167 CB 1.494 8 residues pruned to eliminate duplicates Z: 8 8.116 1.898 0.478 0.457 0.714 0.143 CB 1.600 9 residues pruned to eliminate duplicates Z: 6 3.627 1.551 0.441 0.370 0.600 0.000 CA 1.391 6 residues pruned to eliminate duplicates Z: 9 7.954 1.859 0.485 0.385 0.750 0.125 CB 1.535 8 residues pruned to eliminate duplicates Z: 8 7.246 1.846 0.594 0.348 0.714 0.143 CB 1.536 9 residues pruned to eliminate duplicates Z: 8 8.905 1.720 0.511 0.560 0.857 0.571 N 1.425 8 residues pruned to eliminate duplicates Z: 9 7.371 1.808 0.346 0.469 0.750 0.375 CB 1.473 8 residues pruned to eliminate duplicates Z: 8 5.392 1.660 0.298 0.307 0.857 0.286 N 1.367 8 residues pruned to eliminate duplicates Z: 8 9.653 1.822 0.441 0.558 1.000 0.429 N 1.313 Z: 8 8.417 1.807 0.464 0.519 0.857 0.286 CB 1.377 8 residues pruned to eliminate duplicates Z: 6 6.632 1.820 0.709 0.575 0.600 0.200 N 1.478 6 residues pruned to eliminate duplicates Z: 8 10.392 1.843 0.552 0.512 1.000 0.429 CB 1.357 8 residues pruned to eliminate duplicates Z: 7 10.196 1.757 1.121 0.617 0.833 0.333 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 9.416 1.754 1.054 0.563 0.833 0.333 CB 1.205 8 residues pruned to eliminate duplicates Z: 10 6.539 1.787 0.451 0.583 0.778 0.333 CB 0.998 6 residues pruned to eliminate duplicates Z: 8 8.238 1.894 0.644 0.690 0.857 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 7 8.495 1.992 0.399 0.703 0.833 0.667 CB 1.241 7 residues pruned to eliminate duplicates Z: 9 5.063 1.767 0.094 0.543 0.750 0.500 N 1.184 11 residues pruned to eliminate duplicates Z: 8 6.087 1.615 0.639 0.547 0.857 0.429 CB 0.968 7 residues pruned to eliminate duplicates Z: 7 11.123 1.709 0.735 0.834 1.000 0.500 CB 1.148 8 residues pruned to eliminate duplicates Z: 7 8.896 1.918 0.583 0.682 1.000 0.667 CB 1.012 7 residues pruned to eliminate duplicates Z: 10 7.621 1.983 0.407 0.299 0.889 0.333 CB 1.282 10 residues pruned to eliminate duplicates Z: 7 6.388 1.983 0.626 0.284 0.667 0.167 CB 1.547 7 residues pruned to eliminate duplicates Z: 8 6.662 1.924 0.681 0.326 0.714 0.571 CA 1.319 8 residues pruned to eliminate duplicates Z: 9 7.394 2.006 0.409 0.314 0.750 0.500 CB 1.515 9 residues pruned to eliminate duplicates Z: 8 6.693 1.921 0.431 0.344 0.857 0.286 CB 1.273 8 residues pruned to eliminate duplicates Z: 10 6.531 1.876 0.665 0.254 0.778 0.222 CB 1.188 10 residues pruned to eliminate duplicates Z: 6 2.172 1.713 0.452 0.381 0.400 0.200 CB 1.108 6 residues pruned to eliminate duplicates Z: 7 3.473 1.757 0.314 0.393 1.000 1.000 N 0.688 6 residues pruned to eliminate duplicates Z: 11 8.775 1.764 0.326 0.495 1.000 0.500 CB 1.192 11 residues pruned to eliminate duplicates Z: 8 6.721 1.783 0.511 0.506 1.000 0.571 CB 0.937 9 residues pruned to eliminate duplicates Z: 11 8.325 1.603 0.464 0.623 0.900 0.500 N 1.110 10 residues pruned to eliminate duplicates Z: 11 6.976 1.681 0.266 0.553 0.900 0.800 CB 1.094 11 residues pruned to eliminate duplicates Z: 10 7.393 1.829 0.288 0.582 1.000 0.556 CB 0.966 11 residues pruned to eliminate duplicates Z: 11 7.620 1.658 0.339 0.534 1.000 0.600 N 1.050 11 residues pruned to eliminate duplicates Z: 16 12.180 1.818 0.566 0.544 0.933 0.600 CB 1.133 15 residues pruned to eliminate duplicates Z: 11 7.564 1.686 0.293 0.513 1.000 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 13 9.956 1.859 0.368 0.499 1.000 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 13 10.030 1.782 0.552 0.525 1.000 0.833 CB 1.021 13 residues pruned to eliminate duplicates Z: 9 8.974 1.869 0.165 0.642 0.875 0.500 CB 1.459 Z: 11 7.135 1.813 0.332 0.675 0.700 0.500 CB 1.136 18 residues pruned to eliminate duplicates Z: 6 9.217 1.933 0.602 0.778 1.000 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 10 8.253 1.875 0.235 0.594 1.000 0.556 CB 1.086 10 residues pruned to eliminate duplicates Z: 11 7.848 1.752 0.510 0.691 0.800 0.500 CB 0.985 11 residues pruned to eliminate duplicates Z: 8 6.819 1.891 0.303 0.568 0.857 0.429 CB 1.143 8 residues pruned to eliminate duplicates Z: 10 8.372 1.912 0.343 0.665 0.778 0.667 CB 1.199 10 residues pruned to eliminate duplicates Z: 18 11.726 1.825 0.375 0.743 0.882 0.529 CB 1.033 18 residues pruned to eliminate duplicates Z: 14 8.444 1.848 0.505 0.315 0.692 0.308 CB 1.493 11 residues pruned to eliminate duplicates Z: 17 17.438 1.890 0.374 0.806 0.938 0.750 CB 1.371 17 residues pruned to eliminate duplicates Z: 11 12.729 1.968 0.296 0.846 1.000 0.800 CB 1.172 11 residues pruned to eliminate duplicates Z: 14 8.222 1.931 0.262 0.520 0.846 0.692 N 1.085 13 residues pruned to eliminate duplicates Z: 15 17.402 1.936 0.615 0.830 0.929 0.714 N 1.205 15 residues pruned to eliminate duplicates Z: 17 8.799 1.882 0.417 0.474 0.812 0.375 N 1.043 17 residues pruned to eliminate duplicates Z: 17 15.290 1.825 0.412 0.789 0.938 0.625 CB 1.227 20 residues pruned to eliminate duplicates Z: 10 10.401 1.549 0.506 0.894 1.000 0.778 CB 1.066 10 residues pruned to eliminate duplicates Z: 15 8.203 1.774 0.216 0.573 0.857 0.571 CB 1.105 15 residues pruned to eliminate duplicates Z: 20 10.269 1.862 0.414 0.591 0.842 0.579 CB 0.974 12 residues pruned to eliminate duplicates Z: 10 13.405 2.033 0.348 0.875 1.000 0.889 CB 1.186 10 residues pruned to eliminate duplicates Z: 19 11.050 1.848 0.347 0.459 0.944 0.556 CB 1.156 19 residues pruned to eliminate duplicates Z: 6 3.865 1.561 0.733 0.562 0.800 0.600 CB 0.752 6 residues pruned to eliminate duplicates Z: 11 7.843 1.822 0.419 0.796 0.700 0.600 N 1.058 11 residues pruned to eliminate duplicates Z: 12 12.871 2.115 0.440 0.667 0.909 0.818 CB 1.201 12 residues pruned to eliminate duplicates Z: 28 14.022 1.904 0.481 0.463 0.852 0.556 CB 1.166 23 residues pruned to eliminate duplicates Z: 23 15.036 2.013 0.323 0.543 0.909 0.500 CB 1.269 23 residues pruned to eliminate duplicates Z: 13 16.201 2.118 0.618 0.635 0.917 0.750 CB 1.312 13 residues pruned to eliminate duplicates Z: 22 16.637 2.055 0.378 0.526 0.857 0.571 CB 1.458 22 residues pruned to eliminate duplicates Z: 23 14.933 1.974 0.331 0.489 0.864 0.500 CB 1.419 23 residues pruned to eliminate duplicates Z: 20 15.979 2.047 0.328 0.477 0.895 0.474 CB 1.542 27 residues pruned to eliminate duplicates Z: 8 9.780 1.902 0.424 0.490 0.857 0.571 CB 1.609 8 residues pruned to eliminate duplicates Z: 21 15.704 2.104 0.292 0.512 0.900 0.500 CB 1.418 21 residues pruned to eliminate duplicates Z: 21 13.942 2.094 0.291 0.489 0.800 0.500 CB 1.457 21 residues pruned to eliminate duplicates Z: 22 16.761 2.089 0.411 0.521 0.857 0.429 CB 1.417 22 residues pruned to eliminate duplicates Z: 19 18.438 2.111 0.442 0.588 0.944 0.444 CB 1.390 19 residues pruned to eliminate duplicates Z: 8 7.212 1.800 0.554 0.417 0.714 0.571 CB 1.487 8 residues pruned to eliminate duplicates Z: 22 13.860 2.044 0.384 0.454 0.810 0.381 CB 1.385 22 residues pruned to eliminate duplicates Z: 21 15.855 2.081 0.428 0.510 0.850 0.450 CB 1.390 21 residues pruned to eliminate duplicates Z: 21 9.980 1.910 0.219 0.413 0.800 0.450 CB 1.312 19 residues pruned to eliminate duplicates Z: 7 6.909 1.924 0.117 0.654 1.000 0.333 N 1.137 7 residues pruned to eliminate duplicates Z: 25 13.273 2.191 0.134 0.447 0.875 0.500 CB 1.315 23 residues pruned to eliminate duplicates Z: 6 4.702 2.067 0.034 0.571 0.600 0.200 N 1.532 6 residues pruned to eliminate duplicates Z: 23 14.805 2.247 0.275 0.466 0.864 0.455 CB 1.320 26 residues pruned to eliminate duplicates Z: 13 8.611 1.876 0.238 0.338 0.917 0.333 CB 1.392 13 residues pruned to eliminate duplicates Z: 22 17.995 2.244 0.403 0.453 0.857 0.476 CB 1.526 24 residues pruned to eliminate duplicates Z: 14 9.925 2.338 0.203 0.470 0.692 0.462 CB 1.458 14 residues pruned to eliminate duplicates Z: 21 12.117 2.206 0.293 0.407 0.800 0.550 CB 1.309 21 residues pruned to eliminate duplicates Z: 19 13.776 2.271 0.451 0.413 0.833 0.500 CB 1.295 19 residues pruned to eliminate duplicates Z: 24 17.637 2.260 0.258 0.507 0.913 0.565 CB 1.407 24 residues pruned to eliminate duplicates Z: 24 14.864 2.248 0.268 0.354 0.913 0.435 CB 1.394 24 residues pruned to eliminate duplicates Z: 25 15.479 2.280 0.077 0.480 0.875 0.542 CB 1.501 25 residues pruned to eliminate duplicates Z: 22 14.138 2.182 0.299 0.454 0.905 0.381 CB 1.261 22 residues pruned to eliminate duplicates Z: 23 13.689 2.226 0.106 0.481 0.864 0.591 CB 1.398 23 residues pruned to eliminate duplicates Z: 18 13.625 2.270 0.255 0.420 0.882 0.529 CB 1.429 18 residues pruned to eliminate duplicates Z: 23 14.218 2.202 0.215 0.470 0.818 0.455 CB 1.428 23 residues pruned to eliminate duplicates Z: 24 17.025 2.233 0.257 0.466 0.870 0.565 CB 1.506 24 residues pruned to eliminate duplicates Z: 15 10.493 1.941 0.399 0.438 0.929 0.429 CB 1.185 15 residues pruned to eliminate duplicates Z: 7 2.860 2.140 0.299 0.202 0.667 0.333 CB 0.898 7 residues pruned to eliminate duplicates Z: 9 3.798 2.175 0.298 0.552 0.875 0.750 CB 0.516 9 residues pruned to eliminate duplicates Z: 18 14.227 2.309 0.185 0.511 0.882 0.706 CB 1.414 18 residues pruned to eliminate duplicates Z: 31 18.826 2.188 0.279 0.524 0.867 0.600 CB 1.384 31 residues pruned to eliminate duplicates Z: 9 8.708 2.054 0.615 0.423 0.875 0.250 CB 1.149 9 residues pruned to eliminate duplicates Z: 9 10.087 2.063 0.605 0.472 0.875 0.375 CB 1.266 9 residues pruned to eliminate duplicates Z: 6 4.318 1.801 0.231 0.522 0.800 0.000 CB 1.065 6 residues pruned to eliminate duplicates Z: 7 3.094 1.853 0.294 0.479 0.667 0.500 CB 0.807 7 residues pruned to eliminate duplicates Z: 9 15.375 2.120 0.311 0.725 1.000 0.500 CB 1.597 9 residues pruned to eliminate duplicates Z: 8 14.970 2.033 0.716 0.825 1.000 0.857 CB 1.224 8 residues pruned to eliminate duplicates Z: 7 10.101 2.133 0.154 0.692 0.833 0.667 CB 1.687 8 residues pruned to eliminate duplicates Z: 8 8.797 2.072 0.325 0.736 0.857 0.571 CB 1.143 8 residues pruned to eliminate duplicates Z: 6 6.259 2.269 0.141 0.628 0.800 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 8 16.312 2.143 0.584 0.828 1.000 0.714 CB 1.367 8 residues pruned to eliminate duplicates Z: 9 12.881 2.199 0.370 0.705 0.875 0.500 CB 1.433 8 residues pruned to eliminate duplicates Z: 6 6.676 1.883 0.696 0.259 1.000 0.200 CB 1.232 5 residues pruned to eliminate duplicates Z: 12 23.647 2.190 0.627 0.686 1.000 0.727 CB 1.688 12 residues pruned to eliminate duplicates Z: 12 24.880 2.189 0.830 0.659 1.000 0.545 CB 1.616 13 residues pruned to eliminate duplicates Z: 10 16.617 2.035 0.607 0.775 1.000 0.889 CB 1.329 10 residues pruned to eliminate duplicates Z: 13 17.035 2.068 0.651 0.541 0.917 0.500 CB 1.509 13 residues pruned to eliminate duplicates Z: 13 19.843 2.098 0.678 0.614 1.000 0.500 N 1.461 13 residues pruned to eliminate duplicates Z: 10 28.400 2.121 1.191 0.780 1.000 0.444 CB 1.592 10 residues pruned to eliminate duplicates Z: 10 25.974 2.191 1.111 0.734 1.000 0.556 CB 1.517 10 residues pruned to eliminate duplicates Z: 9 30.794 2.349 1.043 0.797 1.000 0.625 CB 1.749 9 residues pruned to eliminate duplicates Z: 12 27.103 2.216 0.887 0.656 1.000 0.455 N 1.691 12 residues pruned to eliminate duplicates Z: 7 8.784 2.047 0.495 0.818 0.833 0.833 N 1.067 7 residues pruned to eliminate duplicates Z: 9 7.935 2.202 -0.059 0.588 0.875 0.750 CB 1.422 9 residues pruned to eliminate duplicates Z: 10 7.689 2.086 0.219 0.492 0.778 0.444 N 1.306 10 residues pruned to eliminate duplicates Z: 14 15.321 2.027 0.585 0.673 0.923 0.615 CB 1.222 14 residues pruned to eliminate duplicates Z: 13 8.977 2.110 0.362 0.532 0.833 0.500 CB 1.049 13 residues pruned to eliminate duplicates Z: 14 9.330 2.015 0.413 0.693 0.769 0.385 N 0.991 14 residues pruned to eliminate duplicates Z: 12 11.899 1.894 0.701 0.593 0.818 0.636 N 1.245 12 residues pruned to eliminate duplicates Z: 15 12.252 1.996 0.663 0.592 0.857 0.429 N 1.054 15 residues pruned to eliminate duplicates Z: 13 11.510 2.114 0.582 0.796 0.833 0.500 CB 0.921 13 residues pruned to eliminate duplicates Z: 16 17.284 2.132 0.669 0.755 0.933 0.667 CB 1.070 16 residues pruned to eliminate duplicates Z: 17 15.662 1.976 0.714 0.729 0.938 0.625 CB 1.003 16 residues pruned to eliminate duplicates Z: 15 12.925 1.878 0.710 0.677 0.857 0.571 N 1.066 15 residues pruned to eliminate duplicates Z: 18 15.462 1.997 0.621 0.690 0.941 0.647 CB 1.034 18 residues pruned to eliminate duplicates Z: 7 8.462 2.055 0.420 0.726 0.667 0.333 CB 1.449 7 residues pruned to eliminate duplicates Z: 9 7.236 1.907 0.373 0.610 0.750 0.125 CB 1.174 9 residues pruned to eliminate duplicates Z: 8 11.425 2.010 0.487 0.693 1.000 0.286 CB 1.211 8 residues pruned to eliminate duplicates Z: 9 8.750 1.795 0.642 0.695 0.750 0.250 CB 1.171 9 residues pruned to eliminate duplicates Z: 7 10.961 2.034 0.439 0.750 0.833 0.333 CB 1.468 7 residues pruned to eliminate duplicates 263 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 7 D: 6 E: 9 F: 6 G: 9 H: 10 I: 9 J: 7 K: 7 L: 9 M: 7 N: 8 O: 9 P: 15 Q: 12 R: 17 S: 33 T: 9 U: 12 V: 17 W: 9 X: 6 Y: 14 CC for partial structure against native data = 13.53 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.561, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.645, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.677, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.670, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.657, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.648, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3402 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 655 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.923 2.332 0.546 0.729 0.875 0.750 CB 1.453 B: 11 23.121 2.187 0.808 0.764 1.000 0.600 CB 1.462 9 residues pruned to eliminate duplicates C: 12 14.403 2.045 0.509 0.767 0.909 0.818 CB 1.222 12 residues pruned to eliminate duplicates D: 10 18.881 2.131 0.527 0.772 1.000 0.667 CB 1.520 10 residues pruned to eliminate duplicates E: 9 16.325 2.123 0.607 0.779 1.000 0.750 CB 1.322 F: 9 12.934 2.116 0.250 0.777 1.000 0.625 CB 1.354 G: 12 19.919 2.127 0.522 0.786 1.000 0.727 CB 1.443 21 residues pruned to eliminate duplicates H: 7 13.786 2.093 0.157 0.861 1.000 0.667 CB 1.708 7 residues pruned to eliminate duplicates I: 8 7.826 1.676 0.532 0.840 0.857 0.429 N 1.003 J: 6 7.488 1.707 1.236 0.882 1.000 0.800 CB 0.635 K: 12 11.002 1.932 0.815 0.747 0.909 0.727 CB 0.835 7 residues pruned to eliminate duplicates L: 8 10.741 1.900 0.267 0.706 1.000 0.857 CB 1.398 M: 7 4.037 1.822 1.060 0.574 0.667 0.333 CB 0.613 7 residues pruned to eliminate duplicates N: 13 19.768 2.154 0.623 0.868 1.000 0.833 CB 1.194 6 residues pruned to eliminate duplicates O: 15 9.656 2.136 0.202 0.345 0.929 0.500 CB 1.281 P: 8 8.928 2.114 0.414 0.589 0.714 0.286 CB 1.451 8 residues pruned to eliminate duplicates Q: 17 9.972 2.251 0.165 0.419 0.812 0.625 CB 1.273 16 residues pruned to eliminate duplicates R: 11 16.862 2.196 0.811 0.626 0.900 0.400 CB 1.324 11 residues pruned to eliminate duplicates S: 13 14.442 1.974 0.348 0.680 0.917 0.667 CB 1.449 13 residues pruned to eliminate duplicates T: 10 9.544 1.823 0.363 0.796 1.000 0.778 CB 0.988 9 residues pruned to eliminate duplicates U: 8 15.312 2.387 0.353 0.489 1.000 0.429 CB 1.812 7 residues pruned to eliminate duplicates V: 10 8.279 1.758 0.431 0.573 0.889 0.667 CB 1.151 7 residues pruned to eliminate duplicates W: 7 15.886 1.970 0.847 0.832 0.833 0.167 N 1.606 X: 8 11.044 2.126 0.113 0.685 1.000 0.571 N 1.489 8 residues pruned to eliminate duplicates Y: 10 23.083 2.361 0.664 0.711 0.889 0.667 CB 1.819 11 residues pruned to eliminate duplicates Z: 11 20.617 2.148 0.478 0.806 1.000 0.800 CB 1.573 10 residues pruned to eliminate duplicates Z: 8 8.309 2.072 0.313 0.690 0.857 0.571 CB 1.132 8 residues pruned to eliminate duplicates Z: 16 5.938 1.847 0.199 0.350 0.733 0.467 CB 1.111 15 residues pruned to eliminate duplicates Z: 15 11.018 1.873 0.420 0.683 0.929 0.500 CB 1.009 16 residues pruned to eliminate duplicates Z: 11 7.108 2.182 0.459 0.408 1.000 0.500 CB 0.777 Z: 11 22.545 2.048 0.782 0.795 1.000 0.600 CB 1.508 11 residues pruned to eliminate duplicates Z: 7 5.099 1.744 -0.090 0.714 0.833 0.500 CB 1.297 Z: 16 16.595 1.898 0.357 0.869 1.000 0.733 CB 1.215 13 residues pruned to eliminate duplicates Z: 6 4.727 1.897 0.151 0.403 1.000 0.400 CB 1.072 Z: 15 9.686 2.095 0.485 0.267 0.786 0.500 CB 1.381 15 residues pruned to eliminate duplicates Z: 11 25.479 2.310 1.027 0.736 0.900 0.500 CB 1.547 11 residues pruned to eliminate duplicates Z: 6 7.852 1.960 0.002 0.844 1.000 1.000 N 1.331 Z: 6 7.599 1.907 0.582 0.842 0.800 0.800 CB 1.049 Z: 9 16.691 2.050 0.416 0.744 1.000 0.375 CB 1.635 Z: 7 8.436 1.812 0.537 0.619 0.833 0.500 CB 1.326 Z: 6 8.236 2.065 -0.039 0.674 1.000 0.600 N 1.580 6 residues pruned to eliminate duplicates Z: 8 6.843 1.800 0.345 0.651 1.000 0.714 CB 0.928 8 residues pruned to eliminate duplicates Z: 9 7.359 2.081 -0.039 0.678 0.875 0.750 CB 1.262 9 residues pruned to eliminate duplicates Z: 9 3.014 1.624 0.448 0.199 0.625 0.500 CB 1.037 Z: 11 10.152 1.819 0.419 0.904 1.000 0.900 CB 0.886 11 residues pruned to eliminate duplicates Z: 6 6.758 1.876 -0.064 0.842 1.000 0.800 CB 1.282 Z: 9 4.624 1.619 0.269 0.493 1.000 0.750 CB 0.802 Z: 16 15.056 1.949 0.418 0.753 0.867 0.733 CB 1.296 16 residues pruned to eliminate duplicates Z: 18 18.394 2.103 0.533 0.452 0.941 0.588 CB 1.544 20 residues pruned to eliminate duplicates Z: 15 9.748 1.765 0.164 0.817 0.929 0.714 CB 1.037 Z: 8 7.544 1.646 0.422 0.617 0.857 0.714 N 1.272 8 residues pruned to eliminate duplicates Z: 9 5.535 1.873 0.064 0.455 1.000 0.375 CB 1.027 Z: 7 2.000 1.563 0.513 0.246 0.667 0.500 CB 0.694 Z: 10 3.207 1.473 0.182 0.237 0.667 0.333 N 1.250 Z: 8 6.628 1.983 0.162 0.393 0.857 0.286 N 1.420 Z: 9 6.944 1.476 0.667 0.397 0.875 0.375 N 1.271 Z: 10 10.091 1.882 0.264 0.723 1.000 0.667 CB 1.156 10 residues pruned to eliminate duplicates Z: 8 5.828 1.820 0.328 0.457 0.714 0.571 CB 1.332 Z: 8 4.415 1.704 0.081 0.565 0.857 0.857 CB 0.993 8 residues pruned to eliminate duplicates Z: 7 5.963 1.809 0.395 0.639 1.000 0.500 N 0.847 6 residues pruned to eliminate duplicates Z: 6 2.176 1.886 -0.076 0.808 0.600 0.600 CB 0.711 Z: 7 2.493 1.460 0.535 0.235 0.833 0.333 CB 0.741 7 residues pruned to eliminate duplicates Z: 7 7.180 1.903 0.297 0.590 0.833 0.667 CB 1.307 7 residues pruned to eliminate duplicates Z: 11 3.327 1.446 0.465 0.393 0.700 0.600 CB 0.794 Z: 7 7.273 2.052 0.222 0.236 1.000 0.333 CB 1.609 Z: 11 6.866 1.756 0.163 0.360 0.900 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 10 13.484 1.709 0.765 0.759 0.889 0.556 N 1.332 Z: 8 7.854 2.143 0.214 0.789 1.000 0.714 CB 0.885 Z: 11 9.880 1.952 0.480 0.648 0.800 0.300 CB 1.177 11 residues pruned to eliminate duplicates Z: 7 5.903 1.645 0.445 0.542 0.833 0.500 O 1.167 6 residues pruned to eliminate duplicates Z: 9 12.028 1.822 0.549 0.750 1.000 0.750 CB 1.206 Z: 13 14.118 2.349 0.349 0.412 0.917 0.667 CB 1.538 13 residues pruned to eliminate duplicates Z: 6 2.431 1.946 -0.038 0.360 0.600 0.600 CB 1.125 6 residues pruned to eliminate duplicates Z: 9 2.879 1.460 0.483 0.280 0.750 0.125 CB 0.803 8 residues pruned to eliminate duplicates Z: 7 6.085 2.063 0.143 0.673 1.000 0.833 N 0.898 7 residues pruned to eliminate duplicates Z: 7 4.212 1.642 0.133 0.708 1.000 0.833 CB 0.765 7 residues pruned to eliminate duplicates Z: 6 4.472 1.585 0.013 0.768 1.000 0.600 CB 0.982 Z: 8 8.870 1.810 0.340 0.768 1.000 0.714 N 1.090 9 residues pruned to eliminate duplicates Z: 11 9.592 1.883 0.417 0.742 0.900 0.600 CB 1.017 11 residues pruned to eliminate duplicates Z: 9 10.439 1.807 0.263 0.788 1.000 0.625 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 9.312 1.966 0.220 0.695 1.000 0.833 CB 1.326 6 residues pruned to eliminate duplicates Z: 9 7.510 1.826 0.695 0.257 0.875 0.375 O 1.295 8 residues pruned to eliminate duplicates Z: 7 5.275 1.648 0.353 0.521 0.833 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 8 4.211 1.871 0.008 0.344 0.857 0.429 CB 1.167 7 residues pruned to eliminate duplicates Z: 9 6.046 1.780 0.265 0.398 0.750 0.250 CB 1.410 Z: 8 9.443 2.079 0.312 0.786 0.714 0.571 CB 1.425 9 residues pruned to eliminate duplicates Z: 9 6.643 1.649 0.032 0.800 0.875 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 18 6.863 1.689 0.542 0.397 0.824 0.353 CB 0.865 10 residues pruned to eliminate duplicates Z: 6 2.873 1.485 0.299 0.256 0.800 0.200 N 1.101 Z: 11 18.545 2.006 0.537 0.864 1.000 1.000 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 12.580 1.916 0.533 0.769 0.900 0.700 CB 1.186 11 residues pruned to eliminate duplicates Z: 7 5.550 1.811 0.286 0.586 0.833 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 20 14.266 1.877 0.585 0.511 0.895 0.526 CB 1.217 14 residues pruned to eliminate duplicates Z: 13 12.208 1.946 0.421 0.643 1.000 0.583 CB 1.114 6 0.764 1.492 0.360 0.187 0.400 0.200 CB 0.613 ? Z: 10 5.859 1.657 0.450 0.594 0.889 0.778 CB 0.836 13 residues pruned to eliminate duplicates Z: 7 4.519 1.876 0.416 0.663 0.667 0.500 CB 0.896 7 residues pruned to eliminate duplicates Z: 18 16.036 1.961 0.432 0.639 1.000 0.588 CB 1.216 13 residues pruned to eliminate duplicates Z: 9 5.301 1.669 0.026 0.460 0.875 0.250 C 1.302 Z: 6 7.280 1.982 0.103 0.866 1.000 0.800 CB 1.090 5 residues pruned to eliminate duplicates Z: 14 5.152 1.425 0.670 0.421 0.769 0.538 CB 0.847 14 residues pruned to eliminate duplicates Z: 9 3.550 1.487 0.997 0.299 0.625 0.375 CB 0.847 Z: 8 4.210 1.522 0.634 0.699 0.571 0.571 CB 0.934 Z: 8 7.121 1.742 0.528 0.547 0.857 0.571 CB 1.127 Z: 9 3.547 1.839 0.429 0.502 0.875 0.750 CB 0.544 Z: 6 3.153 1.808 -0.111 0.370 0.800 0.600 CB 1.261 6 residues pruned to eliminate duplicates 6 1.176 1.234 0.500 0.100 0.600 0.600 N 0.789 ? Z: 14 3.506 1.484 0.548 0.178 0.615 0.385 N 1.015 Z: 8 2.795 1.492 0.075 0.321 0.857 0.571 N 0.936 Z: 6 3.288 1.798 0.150 0.686 0.800 0.400 CB 0.750 Z: 17 11.319 1.683 0.463 0.502 0.938 0.312 CB 1.224 10 residues pruned to eliminate duplicates 6 0.846 1.317 0.624 0.385 0.800 0.400 C 0.250 ? Z: 9 6.279 1.509 0.707 0.637 0.875 0.500 CB 0.866 Z: 7 4.197 1.852 0.972 0.327 0.500 0.333 CB 1.135 Z: 6 2.273 1.671 0.417 0.675 0.800 0.600 CB 0.457 Z: 6 3.189 1.286 0.007 0.598 1.000 0.600 CB 1.003 Z: 6 7.197 1.847 0.627 0.634 0.800 0.800 N 1.181 7 residues pruned to eliminate duplicates Z: 11 4.438 1.619 0.151 0.403 0.700 0.400 CB 1.191 9 residues pruned to eliminate duplicates Z: 7 3.273 1.455 0.446 0.447 0.667 0.333 CB 1.006 Z: 7 8.288 1.859 0.380 0.792 1.000 0.833 CB 1.020 7 residues pruned to eliminate duplicates Z: 15 17.695 1.994 0.383 0.885 1.000 0.786 N 1.239 21 residues pruned to eliminate duplicates 6 1.892 1.205 0.299 0.292 0.800 0.400 CB 0.853 ? Z: 7 4.026 1.647 0.036 0.477 0.833 0.667 CB 1.183 9 1.969 1.588 0.300 0.062 0.500 0.375 CB 1.199 ? Z: 9 3.550 1.416 0.176 0.291 0.875 0.375 O 1.089 Z: 8 5.275 1.592 0.532 0.564 0.857 0.714 CB 0.896 4 residues pruned to eliminate duplicates Z: 6 6.855 1.513 0.951 0.753 0.800 0.400 N 1.036 Z: 6 8.139 1.754 0.511 0.600 1.000 0.600 CB 1.249 Z: 6 2.196 1.564 -0.005 0.442 0.800 0.200 CB 0.837 Z: 6 7.646 1.838 0.321 0.775 1.000 0.800 CB 1.105 Z: 6 2.455 1.638 0.357 0.239 0.600 0.200 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 3.108 1.712 0.367 0.273 0.600 0.200 CB 1.280 Z: 6 2.649 1.647 0.300 0.100 0.800 0.400 CB 1.153 Z: 6 3.911 1.836 -0.175 0.740 1.000 0.800 CB 0.931 6 residues pruned to eliminate duplicates Z: 6 2.078 1.037 0.231 0.447 1.000 0.800 CB 0.769 Z: 6 2.867 1.879 -0.072 0.553 0.800 0.600 CB 0.873 6 residues pruned to eliminate duplicates Z: 9 12.032 2.292 0.390 0.612 0.875 0.625 CB 1.372 9 residues pruned to eliminate duplicates Z: 6 2.715 1.722 0.009 0.604 0.600 0.600 CB 1.055 Z: 13 15.400 1.858 0.581 0.762 0.917 0.667 CB 1.309 13 residues pruned to eliminate duplicates Z: 10 4.979 1.896 0.174 0.273 0.889 0.444 CB 1.086 Z: 9 8.515 2.093 0.527 0.195 1.000 0.375 CB 1.355 Z: 6 2.889 1.552 0.531 0.352 0.600 0.200 C 1.064 Z: 7 3.718 1.357 0.064 0.715 1.000 0.667 CB 0.865 Z: 6 2.636 1.432 0.059 0.404 0.800 0.400 CB 1.075 Z: 11 5.078 1.878 0.128 0.364 0.700 0.400 CB 1.253 11 residues pruned to eliminate duplicates Z: 6 2.890 1.563 0.526 0.440 0.600 0.400 CB 0.961 5 residues pruned to eliminate duplicates Z: 10 4.595 1.600 0.215 0.521 0.889 0.667 CB 0.869 Z: 13 11.972 2.086 0.695 0.441 0.917 0.500 CB 1.134 13 residues pruned to eliminate duplicates Z: 8 4.147 1.580 0.955 0.371 0.714 0.429 N 0.816 Z: 7 7.642 1.925 -0.010 0.654 1.000 0.500 CB 1.419 7 residues pruned to eliminate duplicates Z: 6 3.338 1.432 0.238 0.597 0.800 0.600 CB 0.960 Z: 12 4.491 1.534 0.310 0.446 0.727 0.455 CB 0.980 12 residues pruned to eliminate duplicates Z: 8 5.897 1.447 0.737 0.442 0.857 0.286 CB 1.098 Z: 8 3.667 1.435 0.503 0.336 0.714 0.429 N 1.077 6 1.356 1.234 0.029 0.469 0.800 0.600 CB 0.616 ? Z: 19 10.236 1.920 0.255 0.450 0.889 0.444 CB 1.186 19 residues pruned to eliminate duplicates Z: 10 8.947 2.024 0.245 0.704 0.889 0.333 CB 1.106 10 residues pruned to eliminate duplicates Z: 7 3.309 1.545 0.208 0.472 0.833 0.500 CB 0.894 Z: 8 3.545 1.468 0.307 0.457 1.000 0.571 CB 0.729 Z: 8 2.609 1.758 -0.078 0.482 0.714 0.429 N 0.867 Z: 12 4.831 1.363 0.541 0.553 0.727 0.545 CB 0.905 Z: 10 13.701 2.029 0.374 0.612 1.000 0.667 O 1.474 11 residues pruned to eliminate duplicates Z: 10 4.635 1.674 0.102 0.309 1.000 0.444 CB 1.036 10 residues pruned to eliminate duplicates Z: 8 2.282 1.696 0.139 0.273 0.571 0.429 CB 1.011 Using tripeptides from previous cycle as seeds Z: 6 4.938 1.657 0.660 0.313 0.800 0.400 N 1.234 Z: 7 5.289 1.732 0.240 0.454 0.833 0.833 CB 1.264 12 residues pruned to eliminate duplicates Z: 6 6.657 1.657 0.539 0.516 1.000 0.200 N 1.149 Z: 7 4.633 1.476 0.423 0.376 1.000 0.500 O 1.027 7 residues pruned to eliminate duplicates Z: 8 4.521 1.697 0.331 0.333 1.000 0.286 CB 0.908 6 residues pruned to eliminate duplicates Z: 8 4.209 1.665 0.076 0.400 0.857 0.143 CB 1.151 8 residues pruned to eliminate duplicates Z: 10 5.666 1.547 0.273 0.305 1.000 0.333 CB 1.192 8 residues pruned to eliminate duplicates Z: 6 3.398 1.508 0.350 0.308 0.800 0.600 N 1.154 6 residues pruned to eliminate duplicates Z: 7 5.057 1.802 0.356 0.277 0.833 0.333 CB 1.304 8 residues pruned to eliminate duplicates Z: 6 3.216 1.337 0.943 0.392 1.000 0.400 CA 0.621 Z: 11 7.516 1.648 0.065 0.844 1.000 0.600 CB 1.007 10 residues pruned to eliminate duplicates Z: 10 10.920 1.792 0.288 0.800 1.000 0.556 CB 1.214 10 residues pruned to eliminate duplicates Z: 7 8.433 1.879 0.359 0.666 1.000 0.167 CB 1.156 7 residues pruned to eliminate duplicates Z: 7 5.163 1.655 0.256 0.610 1.000 0.667 CB 0.914 7 residues pruned to eliminate duplicates Z: 11 8.271 1.610 0.734 0.655 0.900 0.400 CB 0.901 11 residues pruned to eliminate duplicates Z: 9 6.000 1.699 0.356 0.615 0.875 0.500 CB 0.944 9 residues pruned to eliminate duplicates Z: 14 6.290 1.610 0.404 0.592 0.769 0.385 CB 0.919 14 residues pruned to eliminate duplicates Z: 9 12.081 2.150 0.246 0.659 0.875 0.500 CB 1.573 9 residues pruned to eliminate duplicates Z: 11 9.904 1.972 0.369 0.562 0.900 0.300 CB 1.213 11 residues pruned to eliminate duplicates Z: 12 8.207 1.869 0.312 0.465 0.909 0.364 CB 1.150 12 residues pruned to eliminate duplicates Z: 11 8.240 1.899 0.234 0.537 0.900 0.300 N 1.191 11 residues pruned to eliminate duplicates Z: 9 10.158 1.990 0.419 0.550 1.000 0.375 CB 1.211 9 residues pruned to eliminate duplicates Z: 12 8.916 1.867 0.408 0.525 1.000 0.364 CB 0.997 22 residues pruned to eliminate duplicates Z: 9 5.897 1.952 0.297 0.466 0.750 0.375 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 5.090 1.637 0.379 0.315 1.000 0.571 CB 1.045 7 residues pruned to eliminate duplicates Z: 8 9.277 2.125 0.502 0.327 0.857 0.143 O 1.550 25 residues pruned to eliminate duplicates Z: 8 9.257 2.185 0.392 0.357 0.857 0.143 CB 1.565 8 residues pruned to eliminate duplicates Z: 7 5.112 1.999 0.593 0.271 0.667 0.167 O 1.275 7 residues pruned to eliminate duplicates Z: 8 4.783 2.227 0.318 0.196 0.714 0.429 CB 1.239 8 residues pruned to eliminate duplicates Z: 8 10.928 2.189 0.509 0.383 1.000 0.286 CB 1.417 8 residues pruned to eliminate duplicates Z: 10 6.156 1.671 0.652 0.333 0.667 0.111 CB 1.339 7 residues pruned to eliminate duplicates Z: 7 6.185 1.632 0.626 0.399 0.833 0.167 CB 1.270 7 residues pruned to eliminate duplicates Z: 9 6.637 1.753 0.541 0.302 0.750 0.250 CB 1.444 9 residues pruned to eliminate duplicates Z: 9 5.794 1.782 0.522 0.317 0.750 0.250 CB 1.233 9 residues pruned to eliminate duplicates Z: 6 7.615 1.834 0.498 0.476 1.000 0.800 CB 1.271 6 residues pruned to eliminate duplicates Z: 7 6.358 1.740 0.350 0.387 1.000 0.667 CB 1.246 8 residues pruned to eliminate duplicates Z: 7 6.777 1.577 0.690 0.568 0.833 0.333 CB 1.166 Z: 6 4.630 1.557 0.432 0.535 0.800 0.200 O 1.122 6 residues pruned to eliminate duplicates Z: 11 3.896 1.500 0.499 0.291 0.800 0.300 CB 0.866 11 residues pruned to eliminate duplicates Z: 6 4.574 1.505 0.569 0.566 0.800 0.400 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 5.175 1.587 0.738 0.578 0.800 0.200 CB 0.973 6 residues pruned to eliminate duplicates Z: 6 10.764 2.004 0.540 0.837 1.000 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 8 6.634 1.843 0.236 0.677 0.714 0.571 CB 1.310 8 residues pruned to eliminate duplicates Z: 9 7.031 1.821 0.220 0.531 0.875 0.500 CB 1.240 9 residues pruned to eliminate duplicates Z: 8 8.563 1.873 0.408 0.670 1.000 0.571 CB 1.049 6 residues pruned to eliminate duplicates Z: 9 7.339 1.678 0.255 0.716 1.000 0.625 CB 1.013 8 residues pruned to eliminate duplicates Z: 9 5.442 1.456 0.514 0.414 0.750 0.500 CA 1.274 Z: 8 4.341 1.550 0.401 0.429 0.857 0.429 N 0.949 8 residues pruned to eliminate duplicates Z: 9 5.421 1.821 0.736 0.302 0.875 0.625 CB 0.865 8 residues pruned to eliminate duplicates Z: 6 3.521 1.930 0.626 0.243 0.600 0.400 CB 1.125 6 residues pruned to eliminate duplicates Z: 9 5.400 1.845 0.623 0.280 0.875 0.500 CB 0.934 9 residues pruned to eliminate duplicates Z: 14 8.972 1.627 0.632 0.546 1.000 0.692 CB 0.896 14 residues pruned to eliminate duplicates Z: 15 9.180 1.774 0.441 0.597 0.929 0.643 CB 0.942 15 residues pruned to eliminate duplicates Z: 10 5.012 1.700 0.194 0.555 0.889 0.444 CB 0.878 10 residues pruned to eliminate duplicates Z: 17 7.275 1.722 0.454 0.446 0.812 0.438 CB 0.945 16 residues pruned to eliminate duplicates Z: 9 7.362 1.619 0.458 0.620 1.000 0.750 CB 0.984 9 residues pruned to eliminate duplicates Z: 17 7.539 1.874 0.276 0.431 0.812 0.500 CB 1.042 13 residues pruned to eliminate duplicates Z: 8 3.772 1.620 -0.034 0.579 0.857 0.571 CB 0.985 8 residues pruned to eliminate duplicates Z: 13 7.256 1.717 0.432 0.513 0.917 0.500 CB 0.917 11 residues pruned to eliminate duplicates Z: 10 5.419 1.648 0.246 0.544 0.889 0.333 CB 0.948 10 residues pruned to eliminate duplicates Z: 16 8.114 1.753 0.447 0.465 0.867 0.467 CB 0.987 16 residues pruned to eliminate duplicates Z: 9 6.897 1.719 0.013 0.620 0.875 0.625 CB 1.430 7 residues pruned to eliminate duplicates Z: 7 8.545 1.738 0.144 0.860 1.000 0.833 CB 1.291 8 residues pruned to eliminate duplicates Z: 11 7.120 1.669 0.236 0.640 0.800 0.500 CB 1.197 7 residues pruned to eliminate duplicates Z: 9 5.418 1.655 0.110 0.694 0.875 0.500 CB 0.998 9 residues pruned to eliminate duplicates Z: 7 11.233 2.041 0.312 0.690 1.000 0.667 CB 1.440 9 residues pruned to eliminate duplicates Z: 9 6.060 1.796 0.271 0.682 1.000 0.500 CB 0.794 9 residues pruned to eliminate duplicates Z: 10 5.152 1.774 0.235 0.564 0.889 0.444 CB 0.829 9 residues pruned to eliminate duplicates Z: 10 7.480 1.764 0.349 0.590 0.889 0.444 CB 1.081 11 residues pruned to eliminate duplicates Z: 10 8.711 1.844 0.322 0.703 0.889 0.667 CB 1.114 10 residues pruned to eliminate duplicates Z: 9 6.403 1.772 0.359 0.600 1.000 0.375 CB 0.854 9 residues pruned to eliminate duplicates Z: 12 12.366 1.970 0.520 0.776 0.818 0.545 N 1.193 12 residues pruned to eliminate duplicates Z: 7 3.767 1.916 0.189 0.240 0.667 0.333 CB 1.369 7 residues pruned to eliminate duplicates Z: 14 9.751 1.870 0.599 0.604 0.769 0.615 N 1.065 14 residues pruned to eliminate duplicates Z: 13 10.131 1.968 0.602 0.555 0.833 0.500 N 1.055 13 residues pruned to eliminate duplicates Z: 13 6.655 1.948 0.473 0.500 0.667 0.417 N 1.005 13 residues pruned to eliminate duplicates Z: 10 6.228 1.953 0.611 0.271 0.778 0.444 N 1.100 10 residues pruned to eliminate duplicates Z: 6 2.978 2.062 0.182 0.639 0.600 0.600 N 0.799 6 residues pruned to eliminate duplicates Z: 9 7.100 1.995 0.222 0.662 0.875 0.750 CB 1.012 9 residues pruned to eliminate duplicates Z: 16 10.409 1.834 0.228 0.486 0.933 0.667 CB 1.297 23 residues pruned to eliminate duplicates Z: 10 5.631 1.939 0.029 0.751 0.778 0.667 CB 0.967 10 residues pruned to eliminate duplicates Z: 11 11.608 1.985 0.293 0.875 0.900 0.800 CB 1.155 11 residues pruned to eliminate duplicates Z: 15 15.858 2.028 0.250 0.883 0.929 0.714 CB 1.301 15 residues pruned to eliminate duplicates Z: 11 6.789 1.885 0.448 0.609 0.700 0.500 N 1.014 11 residues pruned to eliminate duplicates Z: 6 4.682 1.943 0.236 0.493 0.800 0.400 CB 1.097 6 residues pruned to eliminate duplicates Z: 8 4.888 1.902 0.061 0.417 0.857 0.286 CB 1.165 Z: 6 3.822 1.543 0.646 0.342 1.000 0.400 N 0.800 6 residues pruned to eliminate duplicates Z: 10 5.181 1.862 0.095 0.400 0.889 0.222 N 1.059 8 residues pruned to eliminate duplicates Z: 6 8.451 1.811 0.195 0.734 1.000 0.600 N 1.415 5 residues pruned to eliminate duplicates Z: 7 4.546 1.522 0.425 0.491 0.833 0.500 N 1.037 7 residues pruned to eliminate duplicates Z: 19 15.778 2.179 0.459 0.438 0.833 0.667 CB 1.496 19 residues pruned to eliminate duplicates Z: 16 14.585 2.298 0.276 0.507 0.867 0.733 CB 1.472 16 residues pruned to eliminate duplicates Z: 21 14.279 2.122 0.431 0.436 0.800 0.700 CB 1.405 21 residues pruned to eliminate duplicates Z: 21 15.195 2.118 0.352 0.432 0.900 0.600 CB 1.414 14 residues pruned to eliminate duplicates Z: 7 3.895 1.779 0.240 0.387 0.667 0.500 O 1.219 7 residues pruned to eliminate duplicates Z: 16 11.894 2.170 0.236 0.459 0.867 0.467 CB 1.377 16 residues pruned to eliminate duplicates Z: 17 15.812 2.196 0.338 0.482 0.875 0.688 CB 1.566 17 residues pruned to eliminate duplicates Z: 18 13.759 2.151 0.374 0.391 0.824 0.588 CB 1.539 18 residues pruned to eliminate duplicates Z: 24 11.144 2.118 0.302 0.422 0.826 0.522 CB 1.107 24 residues pruned to eliminate duplicates Z: 15 10.023 2.254 0.302 0.422 0.786 0.500 CB 1.260 15 residues pruned to eliminate duplicates Z: 17 9.146 2.198 0.324 0.369 0.875 0.438 CB 1.033 17 residues pruned to eliminate duplicates Z: 9 10.986 1.988 0.399 0.572 1.000 0.875 CB 1.303 11 residues pruned to eliminate duplicates Z: 15 12.171 1.964 0.427 0.606 0.786 0.357 CB 1.335 20 residues pruned to eliminate duplicates Z: 12 12.679 1.963 0.487 0.692 0.909 0.636 CB 1.209 12 residues pruned to eliminate duplicates Z: 23 16.478 2.060 0.556 0.565 0.864 0.545 CB 1.192 23 residues pruned to eliminate duplicates Z: 17 13.574 2.127 0.293 0.470 0.812 0.562 CB 1.565 17 residues pruned to eliminate duplicates Z: 7 5.712 1.746 0.395 0.355 1.000 0.333 CB 1.120 7 residues pruned to eliminate duplicates Z: 9 14.195 2.010 0.782 0.723 0.875 0.625 CB 1.310 9 residues pruned to eliminate duplicates Z: 9 7.397 2.008 0.378 0.424 0.750 0.375 CB 1.364 9 residues pruned to eliminate duplicates Z: 7 4.462 1.761 0.389 0.717 0.833 0.667 CB 0.734 7 residues pruned to eliminate duplicates Z: 8 9.621 1.808 0.495 0.643 1.000 0.714 N 1.177 8 residues pruned to eliminate duplicates Z: 8 10.148 1.946 0.446 0.590 1.000 0.286 CB 1.251 8 residues pruned to eliminate duplicates Z: 8 15.259 2.118 0.574 0.601 1.000 0.857 N 1.572 8 residues pruned to eliminate duplicates Z: 9 11.020 2.032 0.261 0.638 0.875 0.625 CB 1.528 9 residues pruned to eliminate duplicates Z: 9 6.129 1.984 0.327 0.537 0.750 0.750 CB 1.058 8 residues pruned to eliminate duplicates Z: 8 15.254 2.185 0.388 0.795 1.000 0.571 CB 1.468 9 residues pruned to eliminate duplicates Z: 9 11.827 2.081 0.186 0.737 1.000 0.750 CB 1.370 9 residues pruned to eliminate duplicates Z: 7 11.162 2.216 0.222 0.647 1.000 0.500 CB 1.468 7 residues pruned to eliminate duplicates Z: 10 8.758 1.906 0.768 0.326 0.778 0.222 N 1.348 10 residues pruned to eliminate duplicates Z: 13 22.006 2.193 0.490 0.649 1.000 0.583 CB 1.692 19 residues pruned to eliminate duplicates Z: 11 28.678 2.346 0.811 0.754 1.000 0.500 CB 1.703 11 residues pruned to eliminate duplicates Z: 11 25.078 2.303 0.668 0.693 1.000 0.600 CB 1.731 11 residues pruned to eliminate duplicates Z: 12 18.150 2.277 0.646 0.535 1.000 0.545 CB 1.411 13 residues pruned to eliminate duplicates Z: 12 25.537 2.090 0.960 0.775 1.000 0.727 CB 1.474 13 residues pruned to eliminate duplicates Z: 8 22.389 2.058 1.195 0.719 1.000 0.571 CB 1.536 8 residues pruned to eliminate duplicates Z: 11 23.493 2.191 1.221 0.713 0.900 0.700 CB 1.398 11 residues pruned to eliminate duplicates Z: 11 29.135 2.264 0.954 0.740 1.000 0.600 CB 1.679 11 residues pruned to eliminate duplicates Z: 13 22.620 2.193 0.931 0.591 0.917 0.500 CB 1.542 13 residues pruned to eliminate duplicates Z: 12 12.512 1.892 0.633 0.688 0.818 0.455 CB 1.256 12 residues pruned to eliminate duplicates Z: 9 9.002 2.081 0.450 0.655 0.750 0.750 CB 1.218 14 residues pruned to eliminate duplicates Z: 13 8.747 1.812 0.389 0.748 0.833 0.500 CB 0.965 13 residues pruned to eliminate duplicates Z: 6 7.153 2.149 0.725 0.773 0.600 0.400 N 1.129 7 residues pruned to eliminate duplicates Z: 13 15.450 2.078 0.814 0.669 0.833 0.667 CB 1.214 13 residues pruned to eliminate duplicates Z: 13 14.641 2.039 0.649 0.688 0.833 0.667 CB 1.270 13 residues pruned to eliminate duplicates Z: 15 13.867 1.986 0.613 0.609 0.929 0.643 CB 1.124 15 residues pruned to eliminate duplicates Z: 13 13.950 2.034 0.858 0.691 0.917 0.333 CB 0.977 13 residues pruned to eliminate duplicates Z: 13 15.080 2.088 0.834 0.751 0.833 0.500 CB 1.090 13 residues pruned to eliminate duplicates Z: 12 13.157 2.025 0.839 0.590 0.818 0.364 CB 1.194 12 residues pruned to eliminate duplicates Z: 9 8.217 1.944 0.814 0.646 1.000 0.625 CB 0.718 5 residues pruned to eliminate duplicates Z: 9 9.325 1.932 1.158 0.733 0.875 0.625 CB 0.733 9 residues pruned to eliminate duplicates Z: 8 15.135 1.965 0.777 0.765 0.857 0.429 CB 1.511 17 residues pruned to eliminate duplicates Z: 9 9.244 1.945 0.162 0.690 0.875 0.375 CB 1.389 9 residues pruned to eliminate duplicates Z: 9 14.093 2.035 0.552 0.729 0.875 0.250 CB 1.468 9 residues pruned to eliminate duplicates Z: 6 11.198 2.145 0.480 0.668 0.800 0.600 CB 1.688 6 residues pruned to eliminate duplicates Z: 7 11.228 2.062 0.631 0.721 0.833 0.500 CB 1.340 7 residues pruned to eliminate duplicates Z: 8 10.137 1.993 0.847 0.716 0.714 0.571 CB 1.199 8 residues pruned to eliminate duplicates Z: 8 15.055 1.938 0.555 0.834 1.000 0.571 CB 1.416 8 residues pruned to eliminate duplicates Z: 7 5.554 1.523 0.672 0.416 0.833 0.667 CB 1.167 29 residues pruned to eliminate duplicates Z: 19 11.423 1.967 0.277 0.461 0.889 0.500 CB 1.256 19 residues pruned to eliminate duplicates Z: 21 14.197 1.935 0.329 0.519 1.000 0.550 CB 1.211 21 residues pruned to eliminate duplicates Z: 17 14.456 2.034 0.372 0.597 0.938 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 20 12.328 1.934 0.291 0.471 0.947 0.316 CB 1.230 20 residues pruned to eliminate duplicates Z: 22 10.939 1.875 0.402 0.444 0.810 0.571 CB 1.187 22 residues pruned to eliminate duplicates Z: 13 7.660 1.702 0.373 0.484 0.750 0.167 O 1.283 13 residues pruned to eliminate duplicates Z: 26 12.547 1.873 0.367 0.456 0.840 0.440 CB 1.220 26 residues pruned to eliminate duplicates Z: 7 3.260 1.763 0.028 0.374 0.667 0.167 CB 1.259 4 residues pruned to eliminate duplicates Z: 6 2.712 1.290 0.073 0.521 0.800 0.600 CA 1.072 Z: 9 4.229 1.447 0.100 0.574 0.875 0.625 CB 1.000 6 residues pruned to eliminate duplicates 261 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 8 D: 6 E: 12 F: 6 G: 6 H: 7 I: 10 J: 7 K: 10 L: 9 M: 9 N: 9 O: 7 P: 9 Q: 10 R: 10 S: 16 T: 28 U: 9 V: 11 W: 16 X: 9 Y: 21 CC for partial structure against native data = 13.94 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.589, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.671, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.661, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.657, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.654, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3421 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 656 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.585 2.448 0.189 0.806 1.000 0.833 CB 1.351 B: 20 13.778 2.094 0.388 0.362 0.842 0.632 CB 1.499 C: 10 4.698 2.259 -0.186 0.648 0.778 0.556 CB 0.954 D: 7 8.279 1.613 0.503 0.758 1.000 0.667 CB 1.108 E: 17 10.763 2.224 0.204 0.307 0.875 0.500 CB 1.422 17 residues pruned to eliminate duplicates F: 11 16.269 2.029 0.443 0.738 0.900 0.700 CB 1.577 G: 14 18.395 2.160 0.215 0.852 0.923 0.692 CA 1.558 H: 9 5.044 1.650 0.149 0.513 0.750 0.625 N 1.238 I: 7 6.084 1.755 0.185 0.761 0.833 0.667 N 1.136 J: 11 10.019 1.902 0.173 0.721 0.900 0.700 CB 1.292 7 residues pruned to eliminate duplicates K: 16 13.767 1.975 0.408 0.811 0.867 0.733 CB 1.125 L: 16 15.365 1.981 0.103 0.859 1.000 0.800 CB 1.337 14 residues pruned to eliminate duplicates M: 7 9.874 2.031 0.393 0.627 1.000 0.333 CB 1.265 N: 6 2.943 1.413 0.305 0.747 0.800 0.400 N 0.715 6 residues pruned to eliminate duplicates O: 10 8.621 1.820 0.446 0.634 0.889 0.444 CB 1.084 P: 10 8.961 1.935 0.398 0.750 0.778 0.444 CB 1.135 10 residues pruned to eliminate duplicates Q: 11 21.450 2.145 0.586 0.824 1.000 0.800 CB 1.506 11 residues pruned to eliminate duplicates R: 11 14.853 2.343 0.121 0.643 1.000 0.600 CB 1.565 S: 10 8.116 1.711 0.687 0.474 0.778 0.444 CB 1.238 T: 11 11.335 1.996 0.237 0.625 1.000 0.700 CB 1.290 11 residues pruned to eliminate duplicates U: 10 7.106 1.733 0.125 0.727 0.889 0.667 CB 1.114 10 residues pruned to eliminate duplicates V: 7 6.063 1.753 0.036 0.842 1.000 0.667 N 1.016 W: 15 17.282 2.311 0.403 0.468 0.929 0.643 CB 1.584 28 residues pruned to eliminate duplicates X: 10 7.641 1.751 0.563 0.802 0.778 0.667 CB 0.919 7 residues pruned to eliminate duplicates Y: 15 7.630 2.114 0.366 0.439 0.786 0.571 CB 0.957 23 residues pruned to eliminate duplicates Z: 10 5.590 1.653 0.072 0.717 0.889 0.667 CB 0.972 Z: 8 3.487 1.656 0.243 0.468 0.714 0.429 CB 0.926 Z: 6 2.469 1.519 0.236 0.302 1.000 0.400 CB 0.733 Z: 7 5.337 1.708 0.449 0.437 0.667 0.500 O 1.410 7 residues pruned to eliminate duplicates Z: 8 11.748 1.940 0.791 0.563 0.857 0.429 N 1.402 8 residues pruned to eliminate duplicates Z: 8 6.460 1.990 0.468 0.330 0.857 0.571 CB 1.175 Z: 6 10.792 1.935 0.383 0.766 1.000 0.800 CB 1.425 Z: 19 13.553 2.136 0.339 0.428 0.778 0.611 CB 1.548 19 residues pruned to eliminate duplicates Z: 6 4.178 1.690 0.498 0.676 0.800 0.200 CB 0.785 6 1.092 1.469 0.816 0.451 0.600 0.600 CB 0.321 ? Z: 12 3.034 1.586 0.361 0.261 0.636 0.364 CB 0.875 Z: 9 9.883 2.104 0.723 0.767 0.875 0.750 CB 0.870 9 residues pruned to eliminate duplicates Z: 11 11.357 2.017 0.242 0.699 1.000 0.800 CB 1.195 11 residues pruned to eliminate duplicates Z: 8 8.323 1.741 0.602 0.417 0.857 0.429 CB 1.436 Z: 18 12.048 2.197 0.367 0.384 0.765 0.588 CB 1.440 17 residues pruned to eliminate duplicates Z: 7 8.435 1.866 0.551 0.693 0.667 0.333 O 1.496 7 residues pruned to eliminate duplicates Z: 6 2.795 1.800 0.155 0.780 0.800 0.800 CB 0.587 Z: 7 6.621 1.580 0.166 0.767 1.000 0.833 O 1.158 Z: 14 4.341 1.724 0.183 0.208 0.692 0.385 CB 1.204 9 residues pruned to eliminate duplicates 6 1.564 1.548 0.365 0.582 0.400 0.200 CB 0.764 ? Z: 8 7.401 1.876 0.088 0.818 1.000 0.571 CB 1.040 14 residues pruned to eliminate duplicates Z: 7 5.010 1.736 0.172 0.520 0.833 0.667 CB 1.183 Z: 6 4.045 1.834 0.091 0.579 0.800 0.600 CB 1.047 Z: 10 13.776 2.038 0.565 0.711 0.778 0.444 CB 1.529 10 residues pruned to eliminate duplicates Z: 10 12.178 2.098 0.117 0.852 1.000 0.889 CB 1.282 10 residues pruned to eliminate duplicates Z: 6 5.617 1.658 0.295 0.774 1.000 0.800 CB 0.918 Z: 12 4.383 1.752 0.462 0.428 0.727 0.455 CB 0.764 10 residues pruned to eliminate duplicates Z: 6 13.844 2.056 0.561 0.879 1.000 1.000 CB 1.399 6 residues pruned to eliminate duplicates Z: 7 23.055 2.165 1.210 0.807 1.000 0.833 CB 1.505 7 residues pruned to eliminate duplicates Z: 6 2.443 1.577 0.365 0.314 0.800 0.600 CB 0.779 Z: 6 4.629 1.724 0.076 0.504 0.800 0.400 O 1.389 Z: 7 9.811 1.821 0.593 0.839 0.833 0.500 CB 1.238 4 residues pruned to eliminate duplicates Z: 6 6.503 1.745 0.387 0.540 0.800 0.600 CB 1.443 Z: 8 6.104 2.034 -0.043 0.660 0.714 0.571 N 1.429 8 residues pruned to eliminate duplicates Z: 9 5.241 1.787 0.110 0.464 0.875 0.500 CB 1.107 9 residues pruned to eliminate duplicates Z: 16 16.156 1.894 0.242 0.789 1.000 0.667 CB 1.376 15 residues pruned to eliminate duplicates Z: 14 19.748 2.420 0.481 0.513 0.846 0.692 CB 1.784 19 residues pruned to eliminate duplicates Z: 10 9.133 1.698 0.185 0.789 1.000 0.778 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 2.797 1.559 0.664 0.389 0.833 0.667 CB 0.594 7 residues pruned to eliminate duplicates Z: 6 8.413 2.083 0.007 0.725 1.000 0.800 CB 1.465 8 residues pruned to eliminate duplicates Z: 10 12.871 2.212 0.011 0.810 0.889 0.667 N 1.648 12 residues pruned to eliminate duplicates Z: 7 5.886 1.449 0.663 0.486 0.833 0.500 N 1.214 Z: 7 4.446 1.542 0.405 0.343 0.833 0.667 CB 1.193 Z: 8 9.494 1.801 0.372 0.782 1.000 0.571 CB 1.133 8 residues pruned to eliminate duplicates Z: 12 7.523 1.723 0.467 0.264 0.818 0.455 N 1.435 12 residues pruned to eliminate duplicates Z: 7 4.793 1.487 0.163 0.706 0.833 0.667 CB 1.126 Z: 10 8.431 1.883 0.479 0.661 0.778 0.556 CB 1.118 9 residues pruned to eliminate duplicates Z: 6 5.902 1.965 0.549 0.649 0.800 0.800 N 0.943 6 residues pruned to eliminate duplicates Z: 7 4.867 1.658 0.168 0.585 1.000 0.500 CB 0.945 6 residues pruned to eliminate duplicates Z: 6 8.987 2.115 0.327 0.639 1.000 0.600 N 1.257 6 residues pruned to eliminate duplicates Z: 10 10.604 2.029 0.222 0.666 1.000 0.556 CB 1.223 11 residues pruned to eliminate duplicates Z: 6 5.870 1.805 0.103 0.758 1.000 0.800 CB 1.048 6 residues pruned to eliminate duplicates Z: 6 8.507 2.240 0.741 0.816 0.800 0.400 CB 0.927 Z: 7 3.937 1.470 0.474 0.470 0.833 0.333 CB 0.918 Z: 13 5.335 1.650 0.599 0.385 0.833 0.583 CB 0.792 13 residues pruned to eliminate duplicates Z: 6 4.082 1.557 0.041 0.579 1.000 0.600 CB 1.044 6 1.013 1.534 0.094 0.384 0.800 0.200 CB 0.382 ? Z: 7 3.982 1.217 0.941 0.513 0.833 0.333 CB 0.815 Z: 7 3.959 1.447 0.216 0.396 0.833 0.500 N 1.231 Z: 14 18.042 2.070 0.535 0.879 0.923 0.692 N 1.237 14 residues pruned to eliminate duplicates Z: 6 4.941 1.681 0.241 0.495 1.000 0.600 CB 1.064 Z: 7 4.982 1.608 0.383 0.672 1.000 0.667 CB 0.781 6 residues pruned to eliminate duplicates Z: 6 2.793 1.428 0.218 0.451 0.800 0.400 CB 0.945 Z: 9 4.643 1.966 0.315 0.564 0.625 0.375 CB 0.954 Z: 7 2.638 1.562 0.098 0.514 0.667 0.500 CB 0.929 Z: 6 6.204 1.641 0.630 0.835 1.000 0.400 CB 0.777 6 residues pruned to eliminate duplicates Z: 7 4.252 1.532 0.435 0.320 1.000 0.500 CB 0.964 Z: 15 5.872 1.844 0.222 0.297 0.643 0.357 CB 1.359 4 residues pruned to eliminate duplicates Z: 6 6.749 1.673 0.205 0.757 1.000 0.800 CB 1.192 6 residues pruned to eliminate duplicates Z: 7 3.118 1.657 0.109 0.320 0.833 0.500 N 1.013 Z: 6 3.779 1.517 0.285 0.389 1.000 0.400 CB 0.974 6 1.233 1.493 0.153 0.608 0.800 0.800 CB 0.361 ? Z: 14 7.514 1.872 0.238 0.611 0.923 0.538 CB 0.877 6 residues pruned to eliminate duplicates Z: 13 6.004 1.710 0.419 0.505 0.667 0.500 CB 1.066 Z: 8 2.317 1.258 0.340 0.187 0.714 0.571 CB 1.059 Z: 6 3.005 1.603 0.449 0.762 0.800 0.600 CB 0.573 6 residues pruned to eliminate duplicates Z: 7 2.236 1.308 0.476 0.328 0.833 0.500 N 0.685 Z: 10 2.704 1.441 0.326 0.457 0.778 0.333 CB 0.634 Z: 8 7.551 1.579 0.722 0.538 1.000 0.429 CB 1.011 Z: 6 8.827 1.838 0.452 0.828 0.800 0.600 CB 1.392 Z: 7 7.745 1.802 0.133 0.848 0.833 0.667 O 1.379 8 residues pruned to eliminate duplicates Z: 7 4.098 1.573 -0.088 0.692 1.000 0.667 CB 0.978 7 residues pruned to eliminate duplicates Z: 7 5.110 1.786 -0.110 0.640 1.000 0.500 CB 1.151 7 residues pruned to eliminate duplicates Z: 6 4.564 1.450 0.600 0.697 0.800 0.600 O 0.918 Z: 9 7.430 1.936 0.483 0.846 0.875 0.875 CB 0.777 10 residues pruned to eliminate duplicates 7 1.991 1.317 0.542 0.301 0.667 0.333 O 0.749 ? Z: 7 4.285 1.415 0.317 0.424 0.833 0.500 N 1.219 Z: 6 5.494 1.871 0.378 0.840 0.800 0.600 N 0.889 Z: 9 5.096 1.716 -0.173 0.693 0.875 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 7 2.332 1.664 0.158 0.356 1.000 0.500 CB 0.577 7 residues pruned to eliminate duplicates Z: 14 13.176 1.976 0.417 0.853 0.923 0.692 CB 1.045 14 residues pruned to eliminate duplicates Z: 7 3.956 1.463 0.635 0.362 0.833 0.500 O 0.939 Z: 12 4.974 1.816 0.088 0.460 0.909 0.636 CB 0.870 12 residues pruned to eliminate duplicates Z: 12 6.272 1.832 0.605 0.459 0.636 0.364 CB 1.055 Z: 8 6.145 1.502 0.095 0.835 0.857 0.429 CB 1.234 7 residues pruned to eliminate duplicates Z: 10 6.299 1.829 0.090 0.465 0.889 0.667 CB 1.229 10 residues pruned to eliminate duplicates Z: 6 3.470 1.239 0.256 0.628 1.000 0.800 CB 0.884 Z: 7 13.728 2.026 0.662 0.763 1.000 0.500 CB 1.317 8 residues pruned to eliminate duplicates Z: 11 8.645 1.852 0.049 0.878 1.000 0.800 CB 1.022 18 residues pruned to eliminate duplicates Z: 8 4.843 1.499 0.674 0.319 0.857 0.286 CB 1.039 Z: 6 2.133 1.519 0.534 0.442 0.600 0.600 CB 0.724 Z: 6 2.869 1.607 0.041 0.260 1.000 0.400 N 1.009 Z: 8 3.065 1.537 0.401 0.163 0.571 0.286 CA 1.419 Z: 6 2.475 1.531 0.539 0.226 0.800 0.200 O 0.808 Z: 7 4.619 1.872 0.315 0.565 0.833 0.167 CB 0.863 Z: 7 4.208 1.625 0.457 0.408 0.833 0.500 CB 0.959 Z: 6 3.097 1.571 1.133 0.246 0.800 0.600 N 0.692 Z: 10 7.968 1.777 0.460 0.692 0.889 0.556 CB 0.966 9 residues pruned to eliminate duplicates Z: 6 2.582 1.616 0.206 0.297 0.600 0.600 C 1.238 6 1.604 1.123 0.038 0.480 0.800 0.400 N 0.785 ? Using tripeptides from previous cycle as seeds Z: 6 3.326 1.838 -0.085 0.295 1.000 0.200 CB 1.113 5 residues pruned to eliminate duplicates Z: 7 9.990 1.724 0.535 0.840 1.000 1.000 N 1.149 6 residues pruned to eliminate duplicates Z: 6 12.845 2.126 0.427 0.761 1.000 0.600 N 1.503 6 residues pruned to eliminate duplicates Z: 6 4.629 1.791 0.546 0.462 0.600 0.600 CA 1.296 6 residues pruned to eliminate duplicates Z: 11 8.818 1.920 0.388 0.508 0.900 0.400 CB 1.154 11 residues pruned to eliminate duplicates Z: 13 10.968 1.907 0.419 0.458 0.917 0.333 CB 1.332 13 residues pruned to eliminate duplicates Z: 8 10.161 2.199 0.261 0.602 0.857 0.429 CB 1.466 9 residues pruned to eliminate duplicates Z: 8 4.436 2.052 0.020 0.510 0.714 0.286 CB 1.110 8 residues pruned to eliminate duplicates Z: 9 10.219 2.012 0.455 0.620 1.000 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 6 3.267 1.315 0.417 0.334 1.000 0.600 N 0.940 Z: 7 4.489 1.827 0.050 0.462 0.667 0.167 CB 1.489 Z: 7 3.026 1.560 0.025 0.494 0.833 0.333 O 0.932 Z: 10 10.143 1.789 0.582 0.828 1.000 0.778 CB 0.900 10 residues pruned to eliminate duplicates Z: 9 8.962 1.795 0.462 0.806 1.000 0.625 CB 0.925 9 residues pruned to eliminate duplicates Z: 9 7.630 1.816 0.405 0.617 1.000 0.625 CB 0.947 9 residues pruned to eliminate duplicates Z: 6 6.127 1.946 0.612 0.573 0.800 0.400 CB 1.018 6 residues pruned to eliminate duplicates Z: 6 4.086 1.885 0.449 0.333 1.000 0.600 CB 0.804 6 residues pruned to eliminate duplicates Z: 6 5.574 1.781 0.240 0.572 1.000 0.800 CB 1.053 6 residues pruned to eliminate duplicates Z: 7 5.207 1.807 0.272 0.464 0.833 0.333 CB 1.152 7 residues pruned to eliminate duplicates Z: 9 5.759 2.011 0.589 0.338 1.000 0.375 CB 0.760 Z: 8 6.097 2.172 0.542 0.333 0.571 0.000 CB 1.445 7 residues pruned to eliminate duplicates Z: 7 15.085 2.446 0.791 0.419 1.000 0.333 CB 1.530 10 residues pruned to eliminate duplicates Z: 7 10.254 2.369 0.596 0.368 0.833 0.167 CB 1.531 7 residues pruned to eliminate duplicates Z: 6 6.690 1.938 0.874 0.498 0.800 0.000 CB 1.032 6 residues pruned to eliminate duplicates Z: 10 7.531 2.172 0.486 0.220 0.778 0.222 CB 1.389 10 residues pruned to eliminate duplicates Z: 7 2.904 1.361 0.054 0.407 0.833 0.167 N 1.092 Z: 7 6.259 1.493 0.855 0.519 0.833 0.333 CB 1.086 Z: 8 6.005 1.694 0.413 0.448 0.714 0.286 N 1.401 14 residues pruned to eliminate duplicates Z: 10 5.050 1.490 0.219 0.498 0.889 0.444 CB 1.044 10 residues pruned to eliminate duplicates Z: 7 2.988 1.567 0.783 0.357 0.667 0.333 CB 0.764 Z: 7 10.884 1.988 0.509 0.711 1.000 0.500 CB 1.223 12 residues pruned to eliminate duplicates Z: 6 7.750 1.859 0.463 0.744 1.000 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 9 8.192 1.695 0.285 0.569 1.000 0.375 CB 1.244 9 residues pruned to eliminate duplicates Z: 9 3.539 1.587 0.341 0.345 0.750 0.500 CB 0.928 7 residues pruned to eliminate duplicates Z: 6 10.571 1.767 0.762 0.752 1.000 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 6 3.192 1.794 -0.145 0.328 1.000 0.800 CB 1.123 Z: 6 4.869 1.654 0.637 0.458 0.800 0.200 CB 1.050 4 residues pruned to eliminate duplicates Z: 6 4.994 1.538 0.615 0.568 0.800 0.400 CB 1.053 6 residues pruned to eliminate duplicates Z: 7 3.230 1.743 0.471 0.234 0.667 0.167 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 2.765 1.897 0.387 0.320 0.600 0.200 CB 0.956 6 residues pruned to eliminate duplicates Z: 6 5.608 2.027 0.771 0.230 0.800 0.400 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 4.263 1.922 0.689 0.205 0.800 0.200 CB 1.042 5 residues pruned to eliminate duplicates Z: 7 7.941 1.607 0.491 0.754 0.833 0.833 O 1.295 Z: 11 9.266 1.600 0.468 0.661 0.900 0.600 O 1.193 8 residues pruned to eliminate duplicates Z: 6 9.145 2.007 -0.002 0.718 1.000 0.400 CB 1.675 6 residues pruned to eliminate duplicates Z: 8 4.043 1.830 0.242 0.499 0.714 0.571 N 0.942 8 residues pruned to eliminate duplicates Z: 11 10.356 1.697 0.444 0.644 0.900 0.600 O 1.298 10 residues pruned to eliminate duplicates Z: 9 5.887 1.790 0.712 0.578 0.500 0.500 CB 1.260 9 residues pruned to eliminate duplicates Z: 11 6.834 1.779 0.384 0.522 0.700 0.500 CB 1.227 11 residues pruned to eliminate duplicates Z: 12 7.028 1.541 0.650 0.484 0.909 0.273 N 0.932 12 residues pruned to eliminate duplicates Z: 10 5.896 2.007 0.219 0.294 0.778 0.444 N 1.301 10 residues pruned to eliminate duplicates Z: 11 4.719 1.918 0.547 0.206 0.600 0.500 N 1.188 11 residues pruned to eliminate duplicates Z: 13 14.850 2.069 0.218 0.831 0.833 0.583 CB 1.533 13 residues pruned to eliminate duplicates Z: 18 11.769 1.931 0.227 0.588 0.824 0.647 CB 1.343 18 residues pruned to eliminate duplicates Z: 12 12.803 2.047 0.328 0.659 0.909 0.545 N 1.349 12 residues pruned to eliminate duplicates 7 1.947 2.100 0.276 0.395 0.833 0.667 N 0.398 ? Z: 8 3.288 1.945 0.479 0.385 0.714 0.714 N 0.684 8 residues pruned to eliminate duplicates Z: 9 7.489 2.271 -0.110 0.754 0.875 0.750 CB 1.194 9 residues pruned to eliminate duplicates Z: 16 12.007 1.973 0.361 0.515 0.867 0.467 CB 1.313 16 residues pruned to eliminate duplicates Z: 11 7.604 2.025 -0.084 0.685 0.900 0.800 CB 1.216 11 residues pruned to eliminate duplicates Z: 12 12.866 2.153 0.305 0.681 0.818 0.545 N 1.428 12 residues pruned to eliminate duplicates Z: 16 17.563 2.039 0.098 0.875 1.000 0.867 CB 1.474 16 residues pruned to eliminate duplicates Z: 14 23.346 2.087 0.556 0.882 1.000 0.846 CB 1.442 17 residues pruned to eliminate duplicates Z: 9 5.336 1.715 0.760 0.439 0.750 0.250 CB 0.887 9 residues pruned to eliminate duplicates Z: 17 18.253 2.326 0.433 0.456 0.938 0.625 CB 1.529 31 residues pruned to eliminate duplicates Z: 17 15.145 2.375 0.344 0.435 0.812 0.688 CB 1.562 17 residues pruned to eliminate duplicates Z: 18 14.216 2.311 0.412 0.461 0.824 0.529 CB 1.336 18 residues pruned to eliminate duplicates Z: 7 2.573 1.841 1.202 0.083 0.500 0.333 CB 0.889 5 residues pruned to eliminate duplicates Z: 10 11.142 1.851 0.325 0.643 0.889 0.778 CA 1.491 7 residues pruned to eliminate duplicates Z: 10 11.353 1.759 0.421 0.638 1.000 0.556 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 10.532 1.814 0.875 0.686 1.000 0.375 CB 0.923 6 residues pruned to eliminate duplicates Z: 10 11.339 1.824 0.699 0.797 0.778 0.444 CB 1.209 10 residues pruned to eliminate duplicates Z: 12 8.107 1.721 0.451 0.677 0.909 0.545 CB 0.915 19 residues pruned to eliminate duplicates Z: 7 4.521 1.724 0.364 0.563 1.000 0.500 CB 0.739 6 residues pruned to eliminate duplicates Z: 7 12.967 2.095 0.326 0.807 1.000 0.333 CB 1.459 8 residues pruned to eliminate duplicates Z: 7 10.719 1.971 0.410 0.665 1.000 0.667 CB 1.352 13 residues pruned to eliminate duplicates Z: 7 8.020 2.012 0.401 0.690 0.833 0.667 CB 1.171 7 residues pruned to eliminate duplicates Z: 6 8.308 2.103 0.473 0.698 0.800 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 8.042 2.054 0.460 0.642 0.800 0.000 CB 1.313 6 residues pruned to eliminate duplicates Z: 6 7.703 2.051 0.245 0.754 1.000 0.400 CB 1.076 6 residues pruned to eliminate duplicates Z: 9 10.514 2.112 0.582 0.485 0.750 0.375 CB 1.505 9 residues pruned to eliminate duplicates Z: 10 17.468 2.266 0.332 0.743 1.000 0.556 CB 1.553 10 residues pruned to eliminate duplicates Z: 12 14.872 2.109 0.388 0.584 0.909 0.455 CB 1.555 12 residues pruned to eliminate duplicates Z: 15 13.850 2.145 0.274 0.595 0.857 0.357 CB 1.443 15 residues pruned to eliminate duplicates Z: 12 16.887 2.217 0.303 0.661 1.000 0.545 CB 1.519 12 residues pruned to eliminate duplicates Z: 12 15.131 2.070 0.452 0.634 0.909 0.364 CB 1.472 12 residues pruned to eliminate duplicates Z: 13 18.508 2.083 0.768 0.586 1.000 0.583 CB 1.336 13 residues pruned to eliminate duplicates Z: 11 24.823 2.273 0.872 0.671 1.000 0.500 CB 1.576 11 residues pruned to eliminate duplicates Z: 11 21.590 2.136 0.848 0.600 1.000 0.300 CB 1.572 11 residues pruned to eliminate duplicates Z: 8 10.765 2.312 0.061 0.837 0.857 0.714 CB 1.447 8 residues pruned to eliminate duplicates Z: 9 11.027 2.009 0.237 0.855 1.000 0.625 N 1.157 8 residues pruned to eliminate duplicates Z: 12 9.685 1.948 0.303 0.758 0.909 0.636 CB 1.006 12 residues pruned to eliminate duplicates Z: 11 10.082 1.999 0.712 0.406 0.800 0.600 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 10.045 1.942 0.584 0.721 0.889 0.444 N 1.003 10 residues pruned to eliminate duplicates Z: 14 15.275 2.056 0.659 0.652 0.846 0.538 CB 1.275 17 residues pruned to eliminate duplicates Z: 15 14.199 1.981 0.757 0.657 0.929 0.571 CB 1.015 14 residues pruned to eliminate duplicates Z: 13 16.876 2.085 0.772 0.814 0.917 0.750 CB 1.095 15 residues pruned to eliminate duplicates Z: 13 16.933 1.869 0.861 0.847 0.917 0.750 N 1.138 13 residues pruned to eliminate duplicates Z: 15 9.805 1.871 0.577 0.567 0.714 0.429 CB 1.165 15 residues pruned to eliminate duplicates Z: 7 4.588 1.620 0.420 0.343 1.000 0.333 CB 0.965 Z: 8 12.274 1.887 0.430 0.763 1.000 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 8 8.957 1.855 0.130 0.813 1.000 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 9 6.681 1.791 0.059 0.687 0.875 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 8 8.954 1.946 0.148 0.744 1.000 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 9 8.731 1.761 0.092 0.724 1.000 0.375 CB 1.312 8 residues pruned to eliminate duplicates Z: 8 7.858 1.818 0.386 0.812 0.857 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 8 7.080 1.870 0.170 0.695 0.857 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 16 9.581 1.919 0.123 0.495 0.867 0.467 CB 1.331 13 residues pruned to eliminate duplicates Z: 6 3.734 1.683 0.205 0.276 0.800 0.400 CB 1.327 6 residues pruned to eliminate duplicates Z: 6 4.327 1.912 0.701 0.321 0.800 0.600 N 0.906 6 residues pruned to eliminate duplicates Z: 18 11.278 1.891 0.256 0.416 0.941 0.353 CB 1.336 18 residues pruned to eliminate duplicates Z: 12 9.623 2.080 0.278 0.545 0.909 0.636 CB 1.149 12 residues pruned to eliminate duplicates Z: 12 10.329 2.030 0.202 0.588 0.909 0.455 CB 1.291 12 residues pruned to eliminate duplicates Z: 16 11.781 1.899 0.613 0.453 0.800 0.333 CB 1.303 15 residues pruned to eliminate duplicates Z: 6 2.994 1.856 -0.012 0.416 0.800 0.400 CB 0.996 6 residues pruned to eliminate duplicates Z: 17 12.463 1.910 0.307 0.587 0.938 0.500 N 1.225 17 residues pruned to eliminate duplicates Z: 16 15.703 2.027 0.369 0.604 1.000 0.467 N 1.324 18 residues pruned to eliminate duplicates Z: 8 4.875 1.643 0.001 0.518 0.857 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 7 5.198 1.754 0.416 0.396 0.667 0.333 N 1.430 6 residues pruned to eliminate duplicates 243 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 6 E: 6 F: 8 G: 10 H: 6 I: 10 J: 7 K: 7 L: 11 M: 7 N: 8 O: 7 P: 9 Q: 7 R: 11 S: 14 T: 26 U: 9 V: 11 W: 15 X: 9 Y: 17 CC for partial structure against native data = 13.54 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.585, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.673, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.667, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3410 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 643 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.444 2.334 -0.057 0.861 1.000 0.750 CB 1.468 B: 7 7.920 2.034 0.309 0.521 0.833 0.500 CB 1.427 C: 8 9.479 2.136 0.910 0.783 1.000 0.571 CB 0.684 D: 10 7.442 2.024 0.196 0.622 1.000 0.667 CB 0.913 E: 6 4.850 1.616 0.098 0.635 1.000 1.000 CB 1.078 F: 14 13.855 2.024 0.091 0.817 0.923 0.923 CB 1.432 9 residues pruned to eliminate duplicates G: 9 5.502 1.705 0.529 0.746 0.875 0.500 CB 0.684 8 residues pruned to eliminate duplicates H: 15 16.777 2.388 0.435 0.414 0.857 0.429 CB 1.670 I: 10 6.792 2.141 0.167 0.361 0.778 0.333 CB 1.353 8 residues pruned to eliminate duplicates J: 15 13.535 2.052 0.209 0.826 0.857 0.714 CB 1.284 15 residues pruned to eliminate duplicates K: 6 16.645 2.752 0.479 0.694 1.000 1.000 CB 1.532 9 residues pruned to eliminate duplicates L: 10 4.891 2.245 -0.023 0.501 1.000 0.778 CB 0.742 M: 6 11.455 2.304 0.519 0.562 0.800 0.400 CB 1.724 N: 6 5.423 1.953 -0.002 0.666 0.800 0.600 CB 1.334 O: 15 19.526 2.021 0.492 0.823 1.000 0.786 CB 1.309 15 residues pruned to eliminate duplicates P: 21 19.994 2.249 0.323 0.542 0.900 0.650 CB 1.602 15 residues pruned to eliminate duplicates Q: 17 15.544 1.893 0.319 0.877 0.938 0.812 CB 1.205 15 residues pruned to eliminate duplicates R: 6 2.232 1.722 -0.177 0.472 0.800 0.800 CB 0.906 6 residues pruned to eliminate duplicates S: 15 13.424 2.295 0.336 0.412 0.857 0.571 CB 1.497 15 residues pruned to eliminate duplicates T: 9 17.862 2.171 0.750 0.759 0.875 0.375 N 1.508 U: 10 11.929 1.704 0.367 0.659 1.000 0.556 O 1.472 10 residues pruned to eliminate duplicates V: 6 12.774 2.245 0.602 0.435 1.000 0.200 CB 1.699 W: 14 16.545 2.511 0.462 0.424 0.846 0.615 CB 1.599 15 residues pruned to eliminate duplicates X: 7 3.450 1.700 -0.162 0.682 1.000 1.000 CB 0.836 Y: 16 16.494 1.947 0.385 0.884 0.933 0.733 CB 1.222 16 residues pruned to eliminate duplicates Z: 19 6.455 1.671 0.280 0.404 0.833 0.444 CB 0.944 Z: 9 6.212 1.764 0.531 0.375 0.750 0.625 CB 1.239 Z: 10 8.808 1.754 0.686 0.788 0.889 0.556 CB 0.867 10 residues pruned to eliminate duplicates Z: 6 5.629 1.539 0.594 0.856 1.000 0.600 N 0.757 Z: 8 15.248 2.038 0.948 0.660 1.000 0.571 CB 1.252 Z: 6 9.620 1.790 0.938 0.762 1.000 0.600 N 0.983 Z: 8 6.130 1.976 0.041 0.688 0.714 0.714 CB 1.327 Z: 6 2.492 1.501 0.736 0.533 0.400 0.400 N 1.035 Z: 10 15.413 1.928 0.953 0.751 0.889 0.556 CB 1.227 9 residues pruned to eliminate duplicates Z: 8 7.482 1.936 0.345 0.549 0.714 0.571 CB 1.450 Z: 6 3.455 1.655 0.444 0.652 0.800 0.400 CB 0.701 6 residues pruned to eliminate duplicates Z: 13 20.339 1.882 1.065 0.724 0.917 0.500 CB 1.347 11 residues pruned to eliminate duplicates Z: 11 13.856 1.925 0.804 0.746 0.700 0.500 CB 1.446 11 residues pruned to eliminate duplicates Z: 6 3.163 1.840 0.102 0.461 0.600 0.600 CB 1.210 6 residues pruned to eliminate duplicates Z: 9 22.899 1.970 1.449 0.772 1.000 0.750 CB 1.319 8 residues pruned to eliminate duplicates 6 1.489 1.724 0.359 0.572 0.600 0.600 CB 0.442 ? Z: 9 10.637 1.691 1.159 0.782 1.000 0.500 N 0.804 Z: 9 9.112 2.073 0.146 0.895 1.000 0.750 CB 0.972 Z: 6 4.732 1.631 0.376 0.803 1.000 1.000 CB 0.723 Z: 11 16.551 2.056 0.535 0.886 1.000 0.800 CB 1.197 12 residues pruned to eliminate duplicates Z: 7 8.314 2.405 0.652 0.332 0.667 0.500 CB 1.541 7 residues pruned to eliminate duplicates Z: 6 5.935 1.880 0.158 0.746 1.000 0.800 CB 0.979 Z: 7 8.078 1.901 0.291 0.721 1.000 0.667 N 1.100 Z: 15 18.026 2.040 0.122 0.884 1.000 0.786 CB 1.520 15 residues pruned to eliminate duplicates Z: 8 13.114 1.971 0.762 0.757 0.857 0.571 N 1.325 Z: 9 4.221 1.471 0.413 0.329 0.750 0.625 CB 1.155 Z: 6 5.663 1.876 0.063 0.587 0.800 0.600 CB 1.460 6 residues pruned to eliminate duplicates Z: 7 10.275 1.963 0.433 0.815 0.833 0.833 CB 1.360 Z: 8 12.773 2.091 0.905 0.799 0.857 0.857 CB 1.089 8 residues pruned to eliminate duplicates Z: 6 2.367 1.564 0.270 0.406 0.800 0.800 CB 0.735 Z: 17 11.916 2.310 0.297 0.393 0.812 0.562 CB 1.370 17 residues pruned to eliminate duplicates Z: 6 8.673 1.892 0.215 0.664 1.000 0.600 N 1.449 Z: 7 4.517 1.583 0.135 0.687 0.833 0.667 CB 1.037 Z: 7 4.065 1.709 0.794 0.353 0.667 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 10 8.969 2.062 0.288 0.788 0.889 0.667 CB 0.983 Z: 8 7.832 2.259 0.540 0.537 0.714 0.714 CB 1.149 8 residues pruned to eliminate duplicates Z: 8 10.352 2.110 0.165 0.741 1.000 0.429 CB 1.282 7 residues pruned to eliminate duplicates Z: 6 7.520 1.790 0.536 0.680 1.000 0.600 CB 1.037 6 residues pruned to eliminate duplicates 6 1.759 1.442 -0.092 0.298 0.800 0.800 O 0.942 ? Z: 8 2.716 1.706 0.381 0.317 0.714 0.571 CB 0.747 Z: 6 3.264 1.639 0.075 0.612 0.800 0.400 O 0.932 6 residues pruned to eliminate duplicates Z: 8 6.731 1.619 0.367 0.583 0.857 0.571 N 1.239 6 residues pruned to eliminate duplicates Z: 6 5.550 1.780 0.193 0.635 1.000 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 15 12.911 2.302 0.254 0.398 0.929 0.571 CB 1.433 15 residues pruned to eliminate duplicates Z: 9 6.983 1.683 1.067 0.685 0.500 0.250 O 1.197 8 residues pruned to eliminate duplicates Z: 7 3.638 1.611 0.553 0.396 0.667 0.333 CB 0.994 7 residues pruned to eliminate duplicates Z: 7 4.269 1.471 0.403 0.435 0.833 0.500 O 1.083 Z: 9 13.877 2.442 0.460 0.470 0.875 0.500 CB 1.621 9 residues pruned to eliminate duplicates Z: 11 8.504 1.674 0.367 0.751 1.000 0.400 CB 0.939 Z: 8 4.717 1.744 0.313 0.393 0.571 0.571 N 1.527 8 residues pruned to eliminate duplicates Z: 6 6.329 1.595 0.652 0.570 1.000 1.000 N 1.004 Z: 6 5.199 1.562 0.624 0.498 0.800 0.400 CB 1.147 Z: 15 14.394 2.051 0.234 0.604 1.000 0.571 CB 1.378 19 residues pruned to eliminate duplicates Z: 9 3.270 1.495 0.558 0.210 0.750 0.375 CB 0.933 Z: 8 8.617 2.363 0.316 0.681 0.857 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 12 7.349 1.941 0.551 0.441 0.636 0.455 O 1.229 10 residues pruned to eliminate duplicates Z: 11 3.716 1.696 0.609 0.200 0.600 0.300 CB 1.025 Z: 7 9.696 1.973 0.462 0.844 1.000 0.667 CB 1.021 8 residues pruned to eliminate duplicates Z: 6 3.165 1.559 0.558 0.468 1.000 0.400 CB 0.602 Z: 6 2.690 1.697 0.164 0.483 0.800 0.600 CB 0.775 6 residues pruned to eliminate duplicates Z: 8 9.838 2.093 0.662 0.355 0.857 0.571 CB 1.459 8 residues pruned to eliminate duplicates Z: 8 10.989 1.764 0.922 0.294 1.000 0.571 O 1.543 11 residues pruned to eliminate duplicates Z: 7 2.327 1.537 0.289 0.249 0.833 0.500 CB 0.768 Z: 9 12.760 1.925 0.259 0.791 1.000 0.625 N 1.441 Z: 8 9.532 2.080 0.340 0.609 0.857 0.571 CB 1.360 14 residues pruned to eliminate duplicates Z: 6 10.274 1.389 1.486 0.781 1.000 0.800 N 1.039 Z: 15 7.495 1.881 0.084 0.445 0.786 0.571 CB 1.324 13 residues pruned to eliminate duplicates Z: 6 3.468 1.595 0.033 0.593 0.800 0.400 CB 1.077 Z: 8 5.034 1.910 0.123 0.248 0.857 0.286 O 1.383 Z: 7 3.125 1.634 0.156 0.357 0.833 0.167 CB 0.946 Z: 7 8.955 1.772 0.652 0.616 0.833 0.833 CB 1.343 Z: 9 10.184 1.617 0.323 0.805 1.000 0.750 O 1.290 8 residues pruned to eliminate duplicates Z: 8 3.534 1.857 0.476 0.494 0.857 0.571 CB 0.572 Z: 7 3.531 1.493 0.465 0.386 0.667 0.667 CB 1.115 Z: 10 8.662 1.954 0.639 0.466 0.889 0.333 CB 1.050 Z: 6 3.739 1.698 0.330 0.351 0.800 0.400 CB 1.088 Z: 7 2.134 1.770 0.710 0.244 0.500 0.500 CB 0.774 Z: 7 3.152 1.510 0.595 0.362 0.833 0.500 CB 0.744 Z: 6 2.447 1.601 0.362 0.507 0.600 0.400 CB 0.830 Z: 7 4.458 1.723 -0.051 0.503 1.000 0.667 N 1.109 7 residues pruned to eliminate duplicates Z: 10 5.632 1.926 0.604 0.492 0.556 0.556 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 5.086 1.871 0.258 0.556 0.667 0.667 N 1.253 7 residues pruned to eliminate duplicates Z: 7 2.838 1.402 0.600 0.726 0.833 0.500 CB 0.505 Z: 9 4.201 1.653 0.324 0.253 0.750 0.375 CB 1.202 Z: 8 3.919 1.738 0.469 0.374 1.000 0.429 CB 0.664 7 residues pruned to eliminate duplicates Z: 11 5.568 1.612 0.166 0.576 1.000 0.700 CB 0.870 11 residues pruned to eliminate duplicates Z: 6 3.072 1.926 0.073 0.240 0.800 0.800 CB 1.123 5 residues pruned to eliminate duplicates Z: 6 3.393 2.031 -0.198 0.444 0.600 0.400 O 1.645 Z: 6 4.111 1.433 0.103 0.552 1.000 0.600 N 1.105 Z: 8 9.484 1.946 0.490 0.783 0.857 0.714 CB 1.124 Z: 8 3.232 1.317 0.575 0.219 0.857 0.429 N 0.956 Z: 9 3.681 1.453 0.492 0.384 0.625 0.375 N 1.088 Z: 9 8.541 1.966 0.193 0.690 0.875 0.500 CB 1.237 9 residues pruned to eliminate duplicates Z: 6 3.704 1.611 0.241 0.664 1.000 0.800 CB 0.712 Z: 11 10.073 1.621 0.322 0.748 1.000 0.400 CB 1.191 10 residues pruned to eliminate duplicates Z: 9 3.546 1.438 0.160 0.485 0.875 0.500 CB 0.872 Z: 7 2.488 1.477 0.216 0.448 0.833 0.333 N 0.716 Z: 10 7.937 1.980 0.061 0.572 0.889 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 8 5.515 1.679 0.585 0.403 0.714 0.429 N 1.215 Z: 7 4.094 1.669 -0.033 0.738 0.833 0.833 CB 1.004 5 residues pruned to eliminate duplicates Z: 8 7.648 1.808 0.693 0.685 0.857 0.571 CB 0.930 7 residues pruned to eliminate duplicates Z: 15 9.510 2.025 0.404 0.327 0.929 0.429 CB 1.163 23 residues pruned to eliminate duplicates Z: 6 3.770 1.398 0.504 0.397 0.800 0.600 N 1.117 Z: 6 5.451 2.135 0.703 0.457 0.800 0.400 CB 0.876 Z: 6 3.611 1.534 0.361 0.715 0.800 0.600 CB 0.796 Z: 7 3.720 1.279 0.525 0.334 1.000 0.667 CB 0.933 Z: 10 3.870 1.559 0.593 0.255 0.667 0.222 CB 1.032 10 residues pruned to eliminate duplicates Z: 10 9.041 1.799 0.275 0.745 0.889 0.444 CB 1.187 11 residues pruned to eliminate duplicates Z: 10 2.795 1.414 0.619 0.354 0.556 0.222 CB 0.858 Z: 10 9.752 1.988 0.586 0.599 0.778 0.444 CB 1.206 20 residues pruned to eliminate duplicates Z: 7 3.371 1.444 0.301 0.381 0.833 0.333 CB 0.997 Z: 7 4.515 1.417 0.880 0.368 0.833 0.500 N 0.957 Z: 7 7.479 1.670 0.351 0.655 1.000 0.333 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 2.208 1.927 0.013 0.242 0.800 0.400 CB 0.852 Z: 10 4.420 1.707 0.180 0.235 0.889 0.667 CB 1.120 Z: 6 2.585 1.446 0.497 0.298 0.600 0.600 CB 1.115 Z: 6 3.676 1.229 0.880 0.761 0.800 0.600 N 0.705 Z: 8 3.681 1.528 0.267 0.263 0.714 0.429 CB 1.318 5 residues pruned to eliminate duplicates Z: 9 3.363 1.534 0.011 0.548 0.875 0.500 CB 0.836 Z: 13 6.514 1.319 0.633 0.459 0.917 0.750 N 0.993 6 1.240 1.392 -0.016 0.433 0.600 0.400 CB 0.723 ? Z: 6 2.502 1.109 0.027 0.550 1.000 0.600 N 0.936 Z: 6 2.959 1.747 0.315 0.119 0.800 0.400 N 1.163 Using tripeptides from previous cycle as seeds Z: 6 4.606 1.654 0.172 0.520 1.000 0.400 CB 1.042 Z: 6 2.840 1.433 0.169 0.734 1.000 0.600 N 0.614 4 residues pruned to eliminate duplicates Z: 7 3.384 1.382 0.808 0.398 1.000 0.167 CB 0.616 8 residues pruned to eliminate duplicates Z: 7 6.720 1.818 0.158 0.680 1.000 0.333 CB 1.105 7 residues pruned to eliminate duplicates Z: 7 9.713 2.142 0.627 0.569 0.833 0.500 CB 1.277 7 residues pruned to eliminate duplicates Z: 9 4.858 2.015 0.133 0.365 0.750 0.375 CB 1.160 9 residues pruned to eliminate duplicates Z: 9 14.536 2.151 0.416 0.711 1.000 0.500 CB 1.394 9 residues pruned to eliminate duplicates Z: 8 12.959 2.174 0.434 0.671 0.857 0.571 CB 1.565 8 residues pruned to eliminate duplicates Z: 11 11.425 1.816 0.527 0.691 0.900 0.400 CB 1.215 10 residues pruned to eliminate duplicates Z: 9 12.791 2.068 0.689 0.654 0.875 0.125 CB 1.282 9 residues pruned to eliminate duplicates Z: 8 12.284 2.082 0.462 0.681 1.000 0.429 CB 1.292 8 residues pruned to eliminate duplicates Z: 8 3.081 1.687 0.157 0.399 0.571 0.000 CB 1.162 Z: 6 4.328 1.875 0.013 0.412 0.800 0.600 CB 1.397 6 residues pruned to eliminate duplicates Z: 11 11.648 1.737 0.457 0.815 1.000 0.500 CB 1.107 10 residues pruned to eliminate duplicates Z: 11 9.033 1.710 0.232 0.869 0.900 0.800 CB 1.101 11 residues pruned to eliminate duplicates Z: 11 9.936 1.806 0.453 0.673 0.900 0.600 CB 1.134 11 residues pruned to eliminate duplicates Z: 11 8.139 1.766 0.413 0.643 0.800 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 9 7.619 1.883 0.439 0.552 1.000 0.625 CB 0.944 9 residues pruned to eliminate duplicates Z: 8 3.394 1.714 0.379 0.326 0.857 0.571 CB 0.766 8 residues pruned to eliminate duplicates Z: 6 3.215 1.800 0.360 0.695 0.600 0.400 CB 0.819 6 residues pruned to eliminate duplicates Z: 10 6.053 2.060 0.381 0.196 1.000 0.333 CB 1.018 10 residues pruned to eliminate duplicates Z: 11 8.384 1.963 0.691 0.261 0.900 0.500 CB 1.167 6 residues pruned to eliminate duplicates Z: 7 8.138 2.042 0.694 0.336 0.833 0.333 CB 1.378 7 residues pruned to eliminate duplicates Z: 10 3.602 2.052 0.385 0.131 0.667 0.000 CB 1.004 10 residues pruned to eliminate duplicates Z: 9 8.886 2.312 0.479 0.278 0.750 0.250 CB 1.573 9 residues pruned to eliminate duplicates Z: 11 5.689 1.560 0.608 0.346 0.900 0.400 N 0.942 Z: 9 4.629 1.625 0.570 0.386 0.625 0.125 CB 1.158 9 residues pruned to eliminate duplicates Z: 9 3.711 1.498 0.350 0.276 0.750 0.250 N 1.115 9 residues pruned to eliminate duplicates Z: 6 4.059 1.741 0.839 0.285 0.600 0.000 N 1.204 6 residues pruned to eliminate duplicates Z: 7 6.434 1.729 0.550 0.301 1.000 0.167 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 4.358 1.495 0.984 0.388 0.800 0.200 CB 0.924 6 residues pruned to eliminate duplicates Z: 6 3.937 1.718 0.477 0.474 0.600 0.400 N 1.187 5 residues pruned to eliminate duplicates Z: 6 6.516 1.964 0.220 0.672 1.000 0.600 CB 1.038 Z: 6 8.725 2.062 0.484 0.766 1.000 0.600 CB 1.008 6 residues pruned to eliminate duplicates Z: 6 8.583 2.017 0.466 0.697 0.800 0.800 N 1.356 6 residues pruned to eliminate duplicates Z: 6 6.984 1.890 0.406 0.599 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 6 8.290 1.935 0.387 0.615 1.000 0.400 N 1.238 6 residues pruned to eliminate duplicates Z: 9 5.106 1.802 0.530 0.491 0.875 0.375 CB 0.755 7 residues pruned to eliminate duplicates Z: 7 4.481 1.916 0.617 0.292 0.833 0.500 CB 0.895 Z: 6 4.923 1.953 0.922 0.229 0.800 0.200 CB 1.006 7 residues pruned to eliminate duplicates Z: 7 7.190 1.821 0.215 0.631 0.833 0.500 CB 1.408 Z: 8 9.963 1.886 0.396 0.691 1.000 0.571 CB 1.201 12 residues pruned to eliminate duplicates Z: 9 6.954 1.768 0.200 0.659 0.750 0.500 CB 1.334 9 residues pruned to eliminate duplicates Z: 8 5.332 1.881 0.243 0.659 0.714 0.714 CB 1.041 8 residues pruned to eliminate duplicates Z: 10 6.630 1.817 0.201 0.511 0.778 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 9 7.452 1.839 0.477 0.513 0.875 0.500 N 1.094 9 residues pruned to eliminate duplicates Z: 15 14.861 2.082 0.093 0.856 1.000 0.786 CB 1.287 15 residues pruned to eliminate duplicates Z: 9 12.529 2.090 0.325 0.809 0.875 0.750 N 1.397 10 residues pruned to eliminate duplicates Z: 16 22.397 1.978 0.555 0.904 1.000 0.800 N 1.339 16 residues pruned to eliminate duplicates Z: 15 16.093 2.092 0.315 0.759 0.929 0.571 CB 1.338 15 residues pruned to eliminate duplicates Z: 12 8.378 2.099 0.491 0.577 0.909 0.818 CB 0.824 12 residues pruned to eliminate duplicates Z: 10 9.160 2.349 -0.085 0.727 0.889 0.778 CB 1.301 10 residues pruned to eliminate duplicates Z: 11 8.849 2.143 -0.141 0.693 1.000 0.800 CB 1.274 11 residues pruned to eliminate duplicates Z: 10 15.496 2.327 0.121 0.770 1.000 0.667 CB 1.559 10 residues pruned to eliminate duplicates Z: 9 16.714 2.420 0.254 0.770 1.000 0.750 CB 1.532 9 residues pruned to eliminate duplicates Z: 10 12.995 2.307 0.080 0.781 0.889 0.667 CB 1.526 10 residues pruned to eliminate duplicates Z: 10 13.624 2.258 0.418 0.765 0.778 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 11 12.857 2.143 0.577 0.817 0.700 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 16 15.568 2.340 0.465 0.315 0.867 0.600 CB 1.659 15 residues pruned to eliminate duplicates Z: 6 5.451 1.689 0.672 0.393 1.000 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 6 2.725 2.016 0.283 0.207 0.600 0.400 CA 1.111 6 residues pruned to eliminate duplicates Z: 19 16.263 2.275 0.528 0.455 0.889 0.611 CB 1.300 19 residues pruned to eliminate duplicates Z: 16 21.745 2.471 0.425 0.510 0.933 0.733 CB 1.691 17 residues pruned to eliminate duplicates Z: 6 8.808 2.064 0.276 0.488 1.000 0.800 N 1.514 6 residues pruned to eliminate duplicates Z: 16 14.273 2.381 0.203 0.424 0.867 0.667 CB 1.607 16 residues pruned to eliminate duplicates Z: 17 19.030 2.419 0.347 0.474 0.938 0.750 CB 1.600 17 residues pruned to eliminate duplicates Z: 20 14.822 2.266 0.268 0.433 0.895 0.579 CB 1.418 20 residues pruned to eliminate duplicates Z: 17 15.885 2.425 0.411 0.421 0.875 0.688 CB 1.441 17 residues pruned to eliminate duplicates 6 1.716 1.964 0.235 0.198 0.400 0.200 CB 1.133 ? Z: 22 16.783 2.180 0.483 0.480 0.857 0.524 CB 1.349 22 residues pruned to eliminate duplicates Z: 21 21.983 2.317 0.375 0.511 0.900 0.650 CB 1.696 21 residues pruned to eliminate duplicates Z: 7 12.133 2.034 0.526 0.728 1.000 0.167 CB 1.300 7 residues pruned to eliminate duplicates Z: 8 9.453 1.720 0.728 0.802 1.000 0.429 CB 0.923 6 residues pruned to eliminate duplicates Z: 9 10.956 1.693 0.995 0.785 0.875 0.375 CB 1.019 8 residues pruned to eliminate duplicates Z: 7 5.301 1.613 0.591 0.696 1.000 0.500 CB 0.705 7 residues pruned to eliminate duplicates Z: 9 9.284 1.922 0.353 0.540 0.875 0.375 CB 1.388 Z: 6 11.538 2.006 0.330 0.771 1.000 0.800 O 1.522 6 residues pruned to eliminate duplicates Z: 8 4.981 1.767 0.394 0.829 0.714 0.571 CB 0.805 7 residues pruned to eliminate duplicates Z: 10 10.029 1.724 0.584 0.744 0.778 0.556 CB 1.264 17 residues pruned to eliminate duplicates Z: 8 7.313 1.968 0.597 0.560 0.714 0.429 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 9.622 1.899 0.613 0.597 0.714 0.429 CB 1.515 16 residues pruned to eliminate duplicates Z: 11 5.565 1.795 0.273 0.458 0.800 0.300 CB 1.005 10 residues pruned to eliminate duplicates Z: 12 23.031 2.096 0.957 0.797 1.000 0.636 CB 1.305 12 residues pruned to eliminate duplicates Z: 10 8.651 2.131 0.276 0.584 0.667 0.556 CB 1.468 10 residues pruned to eliminate duplicates Z: 9 8.679 2.106 0.375 0.382 0.750 0.375 CB 1.601 9 residues pruned to eliminate duplicates Z: 8 9.044 2.228 0.478 0.458 0.714 0.286 CB 1.517 8 residues pruned to eliminate duplicates Z: 13 18.634 2.013 0.790 0.649 1.000 0.417 CB 1.300 13 residues pruned to eliminate duplicates Z: 13 18.298 2.164 0.726 0.576 1.000 0.583 CB 1.314 19 residues pruned to eliminate duplicates Z: 12 23.492 2.146 1.016 0.718 0.909 0.455 CB 1.478 13 residues pruned to eliminate duplicates Z: 13 21.776 1.890 1.260 0.759 0.917 0.750 CB 1.275 13 residues pruned to eliminate duplicates Z: 11 21.692 2.229 0.757 0.600 1.000 0.400 CB 1.593 11 residues pruned to eliminate duplicates Z: 14 5.875 1.759 0.437 0.346 0.769 0.538 N 0.991 Z: 10 11.938 2.011 0.273 0.773 1.000 0.556 CB 1.221 24 residues pruned to eliminate duplicates Z: 10 5.747 1.799 0.334 0.292 0.889 0.556 N 1.133 Z: 8 12.194 1.955 0.511 0.827 1.000 0.857 N 1.175 13 residues pruned to eliminate duplicates Z: 12 12.462 1.988 0.665 0.717 0.818 0.545 CB 1.140 12 residues pruned to eliminate duplicates Z: 14 10.750 2.036 0.454 0.490 0.846 0.462 CB 1.202 15 residues pruned to eliminate duplicates Z: 8 10.450 2.025 0.342 0.683 0.857 0.571 CB 1.434 8 residues pruned to eliminate duplicates Z: 12 11.763 2.021 0.573 0.607 0.818 0.455 CB 1.232 12 residues pruned to eliminate duplicates Z: 10 9.680 1.961 0.552 0.729 0.889 0.667 CB 0.970 15 residues pruned to eliminate duplicates Z: 12 18.170 2.182 0.640 0.745 0.909 0.727 CB 1.353 12 residues pruned to eliminate duplicates Z: 16 14.216 2.012 0.857 0.621 0.867 0.600 CB 1.011 16 residues pruned to eliminate duplicates Z: 11 9.757 2.005 0.766 0.415 0.700 0.300 N 1.360 11 residues pruned to eliminate duplicates Z: 35 23.795 2.170 0.580 0.484 0.912 0.529 CB 1.326 45 residues pruned to eliminate duplicates Z: 7 4.957 1.696 0.462 0.471 0.667 0.333 O 1.260 7 residues pruned to eliminate duplicates Z: 6 6.980 1.925 0.002 0.722 1.000 0.400 N 1.325 6 residues pruned to eliminate duplicates Z: 8 8.124 1.948 0.231 0.654 0.857 0.714 N 1.294 8 residues pruned to eliminate duplicates Z: 8 11.657 1.958 0.399 0.748 1.000 0.571 N 1.288 8 residues pruned to eliminate duplicates Z: 13 9.245 1.595 0.476 0.708 0.833 0.333 CB 1.126 13 residues pruned to eliminate duplicates Z: 8 10.483 1.979 0.337 0.749 1.000 0.714 N 1.199 8 residues pruned to eliminate duplicates Z: 17 10.784 1.953 0.102 0.555 0.938 0.750 CB 1.267 17 residues pruned to eliminate duplicates Z: 19 11.941 1.884 0.285 0.474 1.000 0.556 CB 1.194 19 residues pruned to eliminate duplicates Z: 17 11.650 1.863 0.370 0.495 0.938 0.625 N 1.224 17 residues pruned to eliminate duplicates Z: 9 8.345 1.686 0.413 0.445 1.000 0.375 N 1.310 9 residues pruned to eliminate duplicates Z: 16 13.573 2.032 0.279 0.632 0.933 0.667 N 1.276 16 residues pruned to eliminate duplicates Z: 7 7.823 1.682 0.330 0.675 1.000 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 17 13.918 1.906 0.381 0.585 0.938 0.625 N 1.300 17 residues pruned to eliminate duplicates Z: 9 7.792 1.591 0.434 0.587 1.000 0.500 N 1.112 10 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 6 E: 6 F: 6 G: 9 H: 7 I: 10 J: 8 K: 12 L: 11 M: 11 N: 7 O: 8 P: 6 Q: 11 R: 15 S: 11 T: 12 U: 9 V: 16 W: 44 CC for partial structure against native data = 14.15 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 13 used as input for final density modification = 0.300, Contrast = 0.560, Connect. = 0.679 for dens.mod. cycle 1 = 0.301, Contrast = 0.646, Connect. = 0.711 for dens.mod. cycle 2 = 0.301, Contrast = 0.685, Connect. = 0.741 for dens.mod. cycle 3 = 0.301, Contrast = 0.679, Connect. = 0.747 for dens.mod. cycle 4 = 0.301, Contrast = 0.676, Connect. = 0.751 for dens.mod. cycle 5 = 0.301, Contrast = 0.673, Connect. = 0.754 for dens.mod. cycle 6 = 0.301, Contrast = 0.671, Connect. = 0.756 for dens.mod. cycle 7 = 0.301, Contrast = 0.668, Connect. = 0.757 for dens.mod. cycle 8 = 0.301, Contrast = 0.666, Connect. = 0.758 for dens.mod. cycle 9 = 0.301, Contrast = 0.663, Connect. = 0.759 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.42 - 4.30 - 3.75 - 3.41 - 3.16 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.674 0.745 0.725 0.695 0.646 0.618 0.568 0.509 0.476 0.453 0.818 0.896 0.881 0.850 0.808 0.771 0.721 0.641 0.601 0.571 N 4229 4253 4302 4186 4366 4083 4248 4515 4067 4039 Estimated mean FOM = 0.612 Pseudo-free CC = 63.32 % Best trace (cycle 13 with CC 15.96%) was saved as ./1vm8-2.5-parrot-noncs/1vm8-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 24.1 - FFTs and peak-searches 100.7 - Sphere of influence 3.0 - Rest of density modification 0.0 - Alpha-helix search 6328.9 - Tripeptide search 12257.8 - Chain tracing 0.0 - NCS analysis 124.1 - B-value refinement for trace 0.7 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 03:41:58 Total time: 18840.03 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 316.16 Used memory is bytes: 62049496