null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:19:18 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: ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.ins Phases from ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.phi Native data from ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.hkl Listing output to ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.lst Phases output to ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.phs Poly-Ala trace output to ./2gvh-2.6-parrot-noncs/2gvh-2.6-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 43 Allowed origin shift code: 7 32893 Reflections read from file ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.phi 32893 Reflections read from file ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.hkl 32893 Unique data, highest resolution = 2.600 Angstroms Anisotropic scaling: intensities multiplied by -0.000280h^2 -0.000280k^2 +0.003090l^2 +0.000000kl +0.000000hl +0.000000hk 1353 Reflections with d > 2.800 and 0 in range 2.800 > d > 2.600 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 24 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.736 = 0.268, Contrast = 0.191, Connect. = 0.637 for dens.mod. cycle 1 = 0.289, Contrast = 0.422, Connect. = 0.675 for dens.mod. cycle 2 = 0.299, Contrast = 0.601, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.751, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.780, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.795, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.806, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.807, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2675 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 632 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.258 1.385 1.146 0.762 0.800 0.600 CB 1.231 8 1.731 1.622 1.102 0.254 0.429 0.429 CB 0.594 ? B: 7 6.202 1.547 0.750 0.846 0.833 0.667 CB 0.833 C: 6 9.615 1.597 0.976 0.605 1.000 0.400 O 1.233 D: 6 5.041 1.378 1.171 0.554 0.800 0.600 CB 0.894 E: 11 6.069 1.678 -0.023 0.695 0.900 0.700 CB 1.089 F: 6 6.002 1.668 0.726 0.456 0.800 0.400 CB 1.220 G: 14 9.564 1.600 0.593 0.446 0.923 0.538 CB 1.192 H: 6 2.479 1.611 0.776 0.472 0.400 0.200 N 0.997 I: 8 5.652 1.790 -0.075 0.637 1.000 0.714 N 1.135 6 0.508 1.298 -0.151 0.320 0.400 0.400 CB 0.628 ? J: 6 3.767 1.619 0.668 0.377 0.600 0.400 CB 1.186 K: 7 4.989 1.479 0.441 0.839 1.000 0.500 CB 0.714 L: 6 6.345 1.649 0.284 0.877 1.000 1.000 CB 0.974 M: 6 3.324 1.461 0.210 0.465 0.800 0.400 CB 1.089 6 1.862 1.510 0.525 0.327 0.400 0.400 CB 1.094 ? N: 6 3.463 1.546 0.184 0.462 0.800 0.400 O 1.099 O: 6 4.630 1.363 0.230 0.541 1.000 0.400 O 1.187 6 residues pruned to eliminate duplicates P: 7 3.921 1.524 0.224 0.267 0.833 0.667 N 1.343 Q: 9 8.520 1.504 0.827 0.892 1.000 0.875 CB 0.787 R: 13 5.080 1.723 0.743 0.258 0.500 0.417 O 1.289 S: 11 8.955 1.673 0.510 0.548 0.900 0.500 CB 1.189 11 residues pruned to eliminate duplicates T: 9 4.363 1.417 0.720 0.267 0.750 0.500 CB 1.100 U: 14 12.302 1.542 0.632 0.563 1.000 0.692 CB 1.275 14 residues pruned to eliminate duplicates V: 8 4.735 1.749 0.037 0.310 0.857 0.571 CB 1.421 W: 10 4.415 1.530 0.715 0.243 0.667 0.222 N 1.133 6 1.988 1.249 1.076 0.484 0.600 0.400 CB 0.581 ? X: 6 3.726 1.337 0.669 0.380 0.800 0.600 CB 1.060 Y: 8 6.601 1.504 0.547 0.816 0.857 0.857 CB 0.951 8 residues pruned to eliminate duplicates Z: 6 3.931 1.338 0.870 0.299 0.800 0.600 O 1.098 Z: 9 14.459 1.726 0.855 0.673 1.000 0.750 CB 1.362 9 residues pruned to eliminate duplicates Z: 6 5.320 1.273 0.526 0.769 1.000 0.800 N 0.965 Z: 10 4.643 1.401 0.380 0.793 0.889 0.778 CB 0.697 8 residues pruned to eliminate duplicates Z: 9 3.823 1.772 0.237 0.395 0.625 0.250 CB 1.103 Z: 8 4.736 1.615 0.773 0.653 0.714 0.571 CB 0.759 6 1.330 1.426 0.348 0.294 0.600 0.400 CB 0.650 ? Z: 7 3.429 1.577 -0.119 0.669 0.667 0.500 CB 1.293 6 1.723 1.542 0.353 0.101 0.600 0.200 O 1.025 ? Z: 8 4.837 1.763 0.329 0.469 0.714 0.286 CB 1.127 Z: 7 2.343 1.440 0.260 0.350 0.833 0.500 O 0.744 Z: 8 3.425 1.598 0.286 0.185 0.714 0.143 O 1.288 Z: 7 3.983 1.512 0.447 0.289 0.833 0.333 O 1.130 Z: 13 4.092 1.453 0.413 0.263 0.667 0.333 CB 1.130 6 1.914 1.546 0.306 0.299 0.600 0.600 CB 0.883 ? Z: 6 2.992 1.556 0.073 0.339 0.800 0.600 CB 1.193 Z: 6 6.587 1.703 0.555 0.479 1.000 0.600 CB 1.136 Z: 11 6.262 1.576 0.265 0.507 0.800 0.300 CB 1.233 10 residues pruned to eliminate duplicates Z: 18 4.637 1.734 0.159 0.304 0.647 0.471 CB 1.075 Z: 16 5.395 1.585 0.362 0.281 0.733 0.333 CB 1.127 Z: 7 4.104 1.274 0.578 0.519 0.833 0.500 N 0.982 Z: 9 4.412 1.666 0.038 0.462 0.750 0.500 N 1.250 Z: 7 4.409 1.433 0.399 0.386 1.000 0.167 CB 1.014 6 residues pruned to eliminate duplicates Z: 9 12.992 1.743 0.684 0.659 1.000 0.750 CB 1.351 9 residues pruned to eliminate duplicates Z: 12 3.053 1.523 0.221 0.299 0.636 0.364 CB 0.973 9 residues pruned to eliminate duplicates Z: 10 3.666 1.586 0.216 0.265 0.667 0.556 N 1.243 Z: 11 7.113 1.408 0.480 0.838 0.800 0.700 CB 1.008 10 residues pruned to eliminate duplicates Z: 6 3.080 1.725 0.269 0.512 0.600 0.600 CB 1.036 Z: 7 3.476 1.210 0.567 0.677 0.833 0.500 CB 0.763 7 1.880 1.532 0.526 0.118 0.500 0.167 O 1.062 ? Z: 8 3.585 1.504 0.443 0.275 0.714 0.429 N 1.127 9 residues pruned to eliminate duplicates Z: 6 3.130 1.359 0.736 0.439 0.600 0.400 N 1.053 Z: 7 4.577 1.304 0.283 0.553 1.000 0.667 N 1.061 Z: 7 3.203 1.580 0.535 0.275 0.833 0.333 N 0.835 Z: 6 4.374 1.264 0.562 0.767 0.800 0.600 O 0.978 6 1.729 1.329 0.200 0.309 0.600 0.600 CB 0.999 ? Z: 6 3.933 1.245 0.889 0.592 1.000 0.600 CB 0.685 Z: 13 3.701 1.441 0.436 0.192 0.750 0.500 CB 0.994 Z: 8 2.335 1.719 0.186 0.216 0.714 0.429 CB 0.847 Z: 13 3.070 1.428 0.044 0.356 0.667 0.250 CB 1.041 Z: 8 8.173 1.702 0.087 0.660 1.000 0.571 N 1.439 8 residues pruned to eliminate duplicates 7 1.950 1.447 0.431 0.165 0.500 0.333 O 1.156 ? Z: 11 8.782 1.439 0.611 0.819 1.000 0.700 CB 0.908 Z: 6 6.721 1.517 0.726 0.677 0.800 0.600 CB 1.219 5 residues pruned to eliminate duplicates Z: 7 4.281 1.360 0.608 0.578 0.833 0.667 O 0.889 7 residues pruned to eliminate duplicates Z: 6 2.655 1.364 0.149 0.574 0.800 0.600 N 0.882 Z: 8 4.068 1.670 0.548 0.508 0.857 0.286 CB 0.689 Z: 8 3.050 1.438 -0.062 0.505 0.857 0.429 CB 0.992 Z: 7 2.579 1.472 0.120 0.456 0.667 0.333 CB 1.002 Z: 7 3.744 1.434 0.248 0.339 0.833 0.333 N 1.221 6 1.823 1.312 0.386 0.100 0.800 0.200 CB 0.934 ? 6 1.622 1.431 -0.038 0.425 0.800 0.600 CB 0.712 ? Z: 10 2.987 1.340 0.341 0.230 0.778 0.222 CB 0.976 Z: 7 2.965 1.476 0.393 0.243 0.667 0.500 CB 1.189 6 1.837 1.248 -0.073 0.479 0.800 0.600 N 0.907 ? Z: 6 3.842 1.625 0.859 0.301 0.600 0.400 CB 1.184 Z: 7 3.591 1.700 -0.056 0.511 1.000 0.500 CB 0.904 Z: 11 4.085 1.479 0.285 0.378 0.700 0.400 CB 1.106 Z: 8 4.933 1.657 0.219 0.492 0.857 0.429 N 1.086 7 residues pruned to eliminate duplicates Z: 10 6.561 1.456 0.617 0.386 0.889 0.444 CB 1.179 Z: 9 4.696 1.522 0.034 0.505 0.875 0.500 C 1.199 Z: 7 2.334 1.353 0.038 0.302 0.833 0.333 O 1.016 Z: 6 3.524 1.577 0.353 0.348 0.800 0.600 N 1.089 Z: 6 2.616 1.366 0.632 0.431 0.800 0.600 CB 0.705 Z: 7 2.512 1.367 0.601 0.249 0.667 0.333 O 0.939 Z: 6 3.237 1.447 0.179 0.337 0.800 0.200 C 1.268 Z: 10 3.366 1.503 0.055 0.435 0.778 0.333 CB 0.973 Z: 10 6.804 1.341 0.746 0.873 0.889 0.556 CB 0.794 Z: 7 4.477 1.573 0.065 0.672 1.000 0.667 CB 0.931 10 residues pruned to eliminate duplicates 6 1.763 1.471 0.495 0.321 0.400 0.400 CB 1.092 ? Z: 8 3.491 1.650 0.078 0.260 0.857 0.571 CB 1.138 6 residues pruned to eliminate duplicates Z: 14 4.237 1.534 0.328 0.317 0.615 0.385 N 1.147 Z: 7 3.405 1.513 0.240 0.461 0.833 0.500 CB 0.925 Z: 7 2.610 1.520 -0.098 0.489 0.833 0.667 CB 0.942 Z: 7 3.118 1.204 0.391 0.467 0.833 0.333 C 0.943 Z: 7 4.191 1.454 0.487 0.353 0.833 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 8 2.298 1.800 -0.010 0.430 0.571 0.429 CB 0.917 Z: 6 3.135 1.533 0.060 0.300 0.800 0.200 N 1.349 Z: 9 5.397 1.697 0.759 0.255 0.625 0.375 CB 1.355 9 1.879 1.243 0.468 0.307 0.750 0.375 CB 0.602 ? Z: 8 3.455 1.220 0.744 0.420 0.714 0.571 CB 0.935 Z: 8 3.318 1.450 0.485 0.338 0.714 0.714 N 0.973 Z: 7 2.952 1.208 1.204 0.258 0.667 0.500 CB 0.895 Z: 9 2.577 1.449 0.211 0.070 0.875 0.250 CB 1.041 Z: 9 5.776 1.719 0.333 0.410 0.750 0.375 CB 1.306 7 1.309 1.289 0.879 0.087 0.333 0.167 O 1.127 ? 6 0.496 1.448 0.198 0.129 0.200 0.200 CB 1.018 ? 200 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 14 F: 8 G: 12 H: 11 I: 6 J: 12 K: 7 L: 11 M: 6 N: 7 O: 7 P: 9 Q: 10 R: 6 S: 10 T: 8 U: 9 V: 9 W: 14 CC for partial structure against native data = 10.24 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.775, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.789, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.795, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.797, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.796, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.794, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.791, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2671 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 558 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.807 2.277 0.450 0.722 0.857 0.714 CB 1.728 B: 6 12.106 2.400 0.042 0.842 1.000 1.000 CB 1.613 6 residues pruned to eliminate duplicates C: 6 4.329 1.779 0.599 0.788 0.800 0.800 CB 0.661 D: 14 8.519 1.690 0.602 0.760 0.846 0.538 CB 0.818 E: 10 15.259 1.928 0.365 0.801 1.000 0.778 O 1.486 F: 10 16.950 2.078 0.392 0.871 1.000 0.889 CB 1.424 G: 7 14.990 2.026 0.514 0.839 1.000 1.000 O 1.491 8 residues pruned to eliminate duplicates H: 13 13.406 1.789 0.429 0.787 1.000 0.583 CB 1.176 11 residues pruned to eliminate duplicates I: 11 4.576 1.773 0.291 0.403 0.700 0.500 CB 1.001 J: 11 4.164 1.809 0.032 0.338 0.700 0.700 CB 1.203 12 residues pruned to eliminate duplicates K: 7 11.532 2.020 0.427 0.828 1.000 0.833 CB 1.230 6 1.454 1.759 -0.106 0.485 0.600 0.600 CB 0.699 ? L: 7 8.279 2.068 0.593 0.522 0.667 0.667 CB 1.506 M: 6 4.504 1.838 0.424 0.373 0.800 0.400 N 1.102 N: 6 3.425 1.692 0.196 0.438 0.800 0.800 CB 1.009 O: 9 14.414 1.879 0.475 0.806 1.000 0.875 O 1.408 10 residues pruned to eliminate duplicates P: 8 5.336 1.652 1.092 0.807 0.714 0.571 CB 0.625 Q: 10 10.002 1.858 0.720 0.816 0.556 0.556 CB 1.427 15 residues pruned to eliminate duplicates R: 10 15.110 1.998 0.549 0.858 1.000 0.889 CB 1.199 11 residues pruned to eliminate duplicates S: 9 15.489 2.123 0.630 0.864 0.875 0.875 CB 1.326 9 residues pruned to eliminate duplicates T: 8 2.377 1.496 0.195 0.332 0.714 0.429 N 0.845 U: 9 5.202 1.578 0.485 0.524 0.875 0.500 CB 0.876 V: 7 6.706 1.922 0.639 0.740 0.833 0.667 CB 0.841 7 residues pruned to eliminate duplicates W: 12 4.498 1.748 0.803 0.172 0.636 0.273 CB 1.006 6 1.503 1.880 0.385 0.297 0.400 0.400 N 0.810 ? X: 6 6.495 1.424 0.715 0.543 1.000 0.800 C 1.141 Y: 10 6.693 1.534 0.407 0.518 1.000 0.444 N 1.015 Z: 7 3.018 1.435 0.254 0.278 0.667 0.500 CA 1.319 Z: 11 11.871 1.953 0.573 0.885 1.000 0.900 CB 0.882 11 residues pruned to eliminate duplicates Z: 8 3.748 1.453 0.481 0.270 0.857 0.571 CB 0.997 6 1.266 1.612 0.038 0.313 0.600 0.400 CB 0.694 ? Z: 6 9.852 2.001 0.574 0.549 1.000 0.600 CB 1.334 8 1.977 1.654 0.269 0.356 0.714 0.429 CB 0.582 ? Z: 11 14.681 1.888 0.551 0.846 1.000 0.700 CB 1.179 11 residues pruned to eliminate duplicates 6 1.116 1.473 0.128 0.287 0.400 0.200 CB 0.954 ? Z: 6 4.402 1.816 0.022 0.445 0.800 0.600 CB 1.404 Z: 11 4.273 1.683 0.264 0.371 0.700 0.500 CB 1.042 6 residues pruned to eliminate duplicates Z: 14 7.197 1.926 0.388 0.304 0.692 0.462 CB 1.342 20 residues pruned to eliminate duplicates Z: 15 9.704 1.875 0.605 0.422 0.786 0.500 CB 1.190 12 residues pruned to eliminate duplicates Z: 8 4.308 1.718 0.371 0.454 0.857 0.429 CB 0.845 Z: 6 4.795 1.635 0.841 0.247 0.800 0.600 N 1.193 Z: 6 3.304 1.476 0.223 0.650 1.000 0.600 CB 0.712 Z: 12 15.482 1.947 0.530 0.792 1.000 0.636 CB 1.213 Z: 7 2.622 1.664 0.599 0.310 0.667 0.500 CB 0.745 Z: 8 7.235 1.634 0.826 0.843 1.000 0.571 CB 0.683 8 residues pruned to eliminate duplicates Z: 7 6.377 1.471 0.331 0.747 1.000 0.833 O 1.066 Z: 6 2.336 1.423 0.524 0.296 0.600 0.400 N 1.009 Z: 11 7.856 1.858 0.424 0.633 0.900 0.500 CB 0.921 11 residues pruned to eliminate duplicates Z: 15 5.144 1.632 0.323 0.309 0.643 0.429 CB 1.224 Z: 6 3.738 1.832 0.419 0.201 0.800 0.600 CB 1.147 Z: 8 2.030 1.397 0.880 0.346 0.571 0.571 CB 0.605 Z: 8 5.887 1.562 0.531 0.510 0.857 0.571 O 1.075 Z: 10 4.064 1.507 0.596 0.305 0.667 0.444 O 1.049 Z: 13 7.278 1.698 0.121 0.885 1.000 0.833 CB 0.797 13 residues pruned to eliminate duplicates Z: 7 5.014 1.420 0.196 0.641 1.000 0.667 CB 1.056 Z: 12 12.890 1.980 0.239 0.812 1.000 0.727 CB 1.208 12 residues pruned to eliminate duplicates Z: 10 10.731 1.854 0.596 0.747 0.778 0.556 CB 1.246 10 residues pruned to eliminate duplicates Z: 6 2.898 1.769 -0.117 0.474 0.800 0.800 CB 1.064 Z: 6 2.365 1.775 0.514 0.100 0.800 0.200 O 0.820 Z: 6 3.822 1.471 0.499 0.521 0.800 0.600 N 0.949 Z: 6 3.900 1.790 0.338 0.355 0.600 0.600 CB 1.420 Z: 9 5.819 1.729 0.285 0.281 0.875 0.250 CB 1.356 Z: 7 5.449 1.671 0.754 0.383 0.667 0.500 O 1.290 Z: 7 3.000 1.616 0.514 0.292 0.833 0.500 CB 0.758 Z: 10 2.602 1.511 0.148 0.285 0.778 0.444 CB 0.820 Z: 9 6.117 1.824 0.296 0.443 0.750 0.375 CB 1.293 Z: 7 3.410 1.459 0.455 0.395 1.000 0.833 CB 0.733 6 residues pruned to eliminate duplicates Z: 7 2.641 1.834 0.465 0.238 0.667 0.167 CB 0.815 Z: 7 3.848 1.401 0.664 0.455 1.000 0.500 CB 0.705 Z: 9 5.981 1.876 0.369 0.672 0.625 0.375 CB 1.124 9 residues pruned to eliminate duplicates Z: 15 4.004 1.599 0.443 0.217 0.571 0.357 N 1.132 Z: 8 3.355 1.665 0.577 0.163 0.571 0.286 CB 1.275 Z: 8 5.256 1.705 0.184 0.446 0.857 0.429 CB 1.214 Z: 10 7.739 1.841 0.622 0.411 0.889 0.444 CB 1.066 Z: 6 4.053 1.529 0.409 0.336 0.800 0.400 CA 1.257 Z: 11 5.347 1.695 0.507 0.257 0.700 0.400 CB 1.249 Z: 7 5.365 1.555 0.528 0.421 1.000 0.500 CB 1.001 Z: 9 3.737 1.330 0.560 0.339 0.875 0.250 CB 0.867 Z: 10 3.082 1.618 0.371 0.221 0.556 0.333 CB 1.156 10 residues pruned to eliminate duplicates Z: 12 4.950 1.497 0.622 0.262 0.727 0.182 CB 1.108 Z: 8 2.099 1.484 0.788 0.227 0.429 0.429 N 0.960 Z: 7 2.872 1.678 0.082 0.357 0.667 0.500 CB 1.130 Z: 14 5.668 1.684 0.131 0.438 0.692 0.538 CB 1.271 10 residues pruned to eliminate duplicates Z: 9 2.381 1.571 0.338 0.186 0.500 0.500 CB 1.168 Z: 6 2.128 1.370 0.227 0.425 0.800 0.800 N 0.765 Z: 8 3.610 1.794 0.664 0.235 0.429 0.429 CB 1.451 Z: 6 4.473 1.508 0.611 0.403 1.000 0.400 N 0.912 Z: 7 4.707 1.717 0.101 0.595 1.000 0.500 CB 0.928 Z: 7 4.015 1.366 0.318 0.598 0.833 0.333 CB 0.995 Z: 19 8.515 1.745 0.533 0.409 0.889 0.611 CB 0.928 15 residues pruned to eliminate duplicates Z: 9 2.411 1.396 0.548 0.177 0.500 0.250 O 1.167 Z: 11 5.733 1.716 0.478 0.451 0.600 0.200 O 1.252 8 residues pruned to eliminate duplicates Z: 9 5.644 1.699 0.489 0.615 0.875 0.750 CB 0.809 Z: 7 5.238 1.648 0.334 0.548 1.000 0.333 CB 0.929 7 residues pruned to eliminate duplicates Z: 9 5.475 1.583 0.473 0.360 0.750 0.250 CB 1.287 Z: 13 8.636 1.755 0.449 0.491 0.750 0.417 O 1.319 13 residues pruned to eliminate duplicates Z: 14 3.303 1.347 0.280 0.228 0.692 0.308 O 1.054 Using tripeptides from previous cycle as seeds Z: 9 10.297 1.793 0.749 0.597 0.875 0.125 CB 1.210 Z: 6 14.167 2.140 0.757 0.472 1.000 0.200 O 1.734 7 residues pruned to eliminate duplicates Z: 8 11.159 1.881 0.437 0.758 1.000 0.714 CB 1.240 6 residues pruned to eliminate duplicates Z: 6 3.675 2.061 0.578 0.541 0.400 0.200 O 1.213 6 residues pruned to eliminate duplicates Z: 7 2.256 1.720 -0.329 0.406 0.833 0.500 CB 1.057 6 residues pruned to eliminate duplicates Z: 8 7.512 1.985 0.474 0.697 0.857 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 6 8.911 2.149 0.584 0.426 0.800 0.400 CB 1.580 6 residues pruned to eliminate duplicates Z: 9 5.620 1.920 0.340 0.303 0.625 0.500 CB 1.540 9 residues pruned to eliminate duplicates Z: 13 6.698 1.985 0.652 0.389 0.583 0.333 CB 1.136 13 residues pruned to eliminate duplicates Z: 6 9.948 2.205 1.078 0.670 0.800 0.600 CB 1.038 16 residues pruned to eliminate duplicates Z: 7 9.106 1.923 0.693 0.719 0.833 0.500 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 12.550 2.181 0.655 0.884 1.000 0.800 CB 1.123 6 residues pruned to eliminate duplicates Z: 6 6.483 2.119 0.274 0.836 0.800 0.800 CB 1.005 6 residues pruned to eliminate duplicates Z: 11 9.268 2.014 0.483 0.565 0.800 0.600 CB 1.151 11 residues pruned to eliminate duplicates 6 1.795 1.870 0.122 0.380 0.800 0.600 CB 0.543 ? Z: 6 3.840 1.728 0.578 0.299 0.600 0.400 CB 1.314 6 residues pruned to eliminate duplicates Z: 9 11.459 2.172 0.615 0.516 0.625 0.625 CB 1.818 9 residues pruned to eliminate duplicates Z: 9 13.874 2.127 0.585 0.658 0.750 0.750 CB 1.675 8 residues pruned to eliminate duplicates Z: 7 5.899 1.514 0.638 0.273 1.000 0.333 N 1.256 4 residues pruned to eliminate duplicates Z: 7 3.212 1.333 0.622 0.427 0.833 0.500 O 0.785 8 residues pruned to eliminate duplicates Z: 6 2.340 1.530 0.108 0.371 0.800 0.600 N 0.886 6 residues pruned to eliminate duplicates Z: 17 5.467 1.646 0.048 0.339 0.812 0.312 CB 1.162 11 residues pruned to eliminate duplicates Z: 6 4.602 1.599 0.162 0.530 1.000 0.800 CB 1.076 6 residues pruned to eliminate duplicates 6 1.976 1.400 0.086 0.283 0.800 0.800 CA 0.927 ? Z: 9 6.032 1.537 0.398 0.318 1.000 0.125 O 1.212 Z: 6 6.817 1.665 0.405 0.439 1.000 0.400 N 1.388 8 residues pruned to eliminate duplicates 6 1.329 1.636 0.515 0.100 0.400 0.200 CB 0.999 ? Z: 6 3.194 1.243 0.696 0.424 1.000 0.400 N 0.733 5 residues pruned to eliminate duplicates Z: 11 9.734 1.888 0.276 0.803 0.900 0.800 CB 1.089 11 residues pruned to eliminate duplicates Z: 6 6.517 2.007 0.102 0.688 0.800 0.800 N 1.387 6 residues pruned to eliminate duplicates Z: 7 7.695 2.085 0.273 0.672 0.667 0.500 N 1.515 7 residues pruned to eliminate duplicates Z: 10 14.088 2.007 0.640 0.725 1.000 0.556 CB 1.165 10 residues pruned to eliminate duplicates Z: 7 4.417 1.953 0.489 0.201 0.667 0.500 CB 1.327 7 residues pruned to eliminate duplicates Z: 10 17.552 1.922 0.671 0.820 0.889 0.889 CB 1.552 10 residues pruned to eliminate duplicates Z: 14 15.258 1.726 0.671 0.848 0.923 0.769 CB 1.179 11 residues pruned to eliminate duplicates Z: 11 18.431 1.933 0.719 0.778 0.900 0.700 CB 1.525 11 residues pruned to eliminate duplicates Z: 11 18.444 1.891 0.866 0.858 0.900 0.900 CB 1.351 11 residues pruned to eliminate duplicates Z: 10 18.970 1.940 0.829 0.818 0.889 0.444 CB 1.521 10 residues pruned to eliminate duplicates Z: 11 16.087 1.925 0.493 0.779 1.000 0.400 CB 1.384 12 residues pruned to eliminate duplicates Z: 12 13.034 1.971 0.340 0.730 0.909 0.545 CB 1.331 12 residues pruned to eliminate duplicates Z: 14 11.580 1.861 0.447 0.687 0.846 0.462 CB 1.188 14 residues pruned to eliminate duplicates Z: 15 8.036 1.865 0.156 0.434 0.786 0.429 CB 1.358 15 residues pruned to eliminate duplicates Z: 6 4.666 1.771 0.797 0.299 0.800 0.400 CB 1.026 6 residues pruned to eliminate duplicates Z: 10 11.072 1.954 0.570 0.613 0.889 0.667 CB 1.217 8 residues pruned to eliminate duplicates Z: 10 4.706 1.918 0.087 0.555 0.889 0.444 CB 0.803 10 residues pruned to eliminate duplicates Z: 8 8.717 2.027 0.253 0.699 0.857 0.714 CB 1.261 8 residues pruned to eliminate duplicates Z: 10 6.336 1.865 0.654 0.536 0.778 0.444 CB 0.850 10 residues pruned to eliminate duplicates Z: 9 6.083 1.886 0.239 0.358 0.750 0.250 CB 1.431 7 residues pruned to eliminate duplicates Z: 12 14.282 1.897 0.368 0.738 1.000 0.545 CB 1.340 12 residues pruned to eliminate duplicates Z: 13 14.560 1.996 0.550 0.558 0.917 0.250 CB 1.401 13 residues pruned to eliminate duplicates Z: 16 11.357 1.860 0.391 0.547 0.800 0.467 CB 1.354 16 residues pruned to eliminate duplicates Z: 16 9.192 1.866 0.407 0.552 0.733 0.400 CB 1.172 16 residues pruned to eliminate duplicates Z: 16 11.823 1.852 0.471 0.535 0.800 0.267 CB 1.353 16 residues pruned to eliminate duplicates Z: 13 13.060 1.846 0.752 0.648 0.917 0.500 CB 1.108 13 residues pruned to eliminate duplicates Z: 13 13.243 1.988 0.644 0.718 0.833 0.583 CB 1.152 13 residues pruned to eliminate duplicates Z: 16 9.694 1.883 0.539 0.637 0.733 0.467 CB 1.036 16 residues pruned to eliminate duplicates Z: 6 4.976 1.588 0.938 0.433 0.800 0.600 CB 0.969 Z: 7 4.287 1.135 0.843 0.725 0.833 0.333 O 0.820 6 residues pruned to eliminate duplicates Z: 9 4.738 1.691 -0.058 0.410 1.000 0.375 CB 1.156 6 1.802 1.793 0.120 0.175 0.600 0.400 CB 0.991 ? Z: 6 4.223 1.587 0.210 0.438 1.000 0.800 O 1.048 Z: 6 5.904 1.518 0.484 0.431 1.000 0.400 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 2.619 1.189 0.483 0.442 1.000 0.400 CB 0.706 177 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 8 D: 10 E: 7 F: 7 G: 6 H: 7 I: 9 J: 6 K: 8 L: 7 M: 6 N: 15 O: 7 P: 7 Q: 12 R: 13 S: 8 T: 9 U: 7 CC for partial structure against native data = 11.84 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.762, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.763, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.763, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.759, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.756, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.750, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.746, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2709 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 564 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.684 2.131 0.096 0.888 1.000 0.875 CB 1.710 B: 10 13.237 2.092 0.216 0.621 1.000 0.444 CB 1.547 C: 6 8.221 2.005 0.724 0.681 0.800 0.600 CB 1.126 D: 13 14.505 1.936 0.444 0.771 0.917 0.750 CB 1.285 10 residues pruned to eliminate duplicates E: 10 10.574 2.152 0.275 0.861 0.889 0.778 CB 1.062 F: 8 9.392 1.839 0.363 0.465 1.000 0.286 N 1.468 G: 10 3.349 1.784 0.391 0.160 0.556 0.444 CB 1.227 H: 9 6.903 1.704 0.471 0.314 0.875 0.375 N 1.367 I: 12 13.616 1.908 0.440 0.862 1.000 0.818 CB 1.096 10 residues pruned to eliminate duplicates J: 11 16.232 2.031 0.154 0.836 1.000 0.800 CB 1.640 11 residues pruned to eliminate duplicates K: 7 12.990 2.228 0.387 0.679 0.833 0.833 CB 1.746 L: 7 10.188 2.092 0.219 0.872 1.000 0.667 CB 1.189 M: 6 3.769 1.662 0.565 0.698 0.800 0.800 CB 0.676 N: 8 11.128 1.934 0.565 0.810 0.857 0.714 CB 1.237 7 residues pruned to eliminate duplicates O: 11 8.530 1.841 0.256 0.555 0.900 0.400 CB 1.228 P: 6 4.439 1.928 0.080 0.605 1.000 0.600 CB 0.863 Q: 11 9.317 2.024 0.334 0.788 1.000 0.700 CB 0.847 11 residues pruned to eliminate duplicates R: 6 4.158 1.742 0.227 0.642 1.000 0.600 CB 0.762 S: 6 2.406 1.924 0.484 0.440 0.600 0.400 CB 0.669 T: 11 11.910 1.844 0.549 0.724 0.800 0.600 CB 1.346 12 residues pruned to eliminate duplicates U: 10 12.566 2.012 0.343 0.566 1.000 0.333 CB 1.454 10 residues pruned to eliminate duplicates V: 9 4.929 1.577 1.207 0.195 0.625 0.250 N 1.153 W: 11 3.260 1.724 0.532 0.167 0.500 0.300 CB 1.170 X: 6 2.736 1.688 0.150 0.260 0.800 0.800 CB 1.037 Y: 10 12.851 2.064 0.340 0.615 0.889 0.667 CB 1.563 10 residues pruned to eliminate duplicates 6 1.170 1.718 0.246 0.343 0.400 0.400 CB 0.725 ? Z: 10 13.341 1.836 0.610 0.850 1.000 0.778 CB 1.115 Z: 8 8.966 2.050 0.368 0.863 1.000 0.857 CB 0.887 8 residues pruned to eliminate duplicates Z: 8 5.382 2.045 0.609 0.344 0.571 0.286 CB 1.282 Z: 9 8.307 1.628 0.487 0.727 1.000 0.625 CB 0.989 Z: 11 13.480 1.998 0.564 0.845 0.800 0.500 CB 1.267 11 residues pruned to eliminate duplicates Z: 6 3.626 1.429 0.192 0.608 0.800 0.600 CB 1.074 Z: 8 9.978 2.066 0.138 0.519 1.000 0.714 CB 1.574 8 residues pruned to eliminate duplicates Z: 8 5.449 1.914 0.308 0.365 0.857 0.714 CB 1.110 8 residues pruned to eliminate duplicates Z: 11 3.587 1.874 0.400 0.154 0.600 0.300 CB 1.102 Z: 7 15.596 2.111 0.420 0.808 1.000 1.000 CB 1.624 7 residues pruned to eliminate duplicates Z: 6 7.168 1.748 0.397 0.666 0.800 0.800 CB 1.408 Z: 11 4.894 1.594 0.129 0.393 0.900 0.500 CB 1.070 Z: 6 11.946 2.186 0.581 0.746 1.000 0.600 CB 1.240 Z: 6 3.314 1.638 0.562 0.278 0.800 0.400 CB 0.930 Z: 6 2.460 1.610 -0.105 0.702 0.600 0.400 CB 1.059 Z: 10 4.202 1.536 0.210 0.578 0.778 0.778 CB 0.899 Z: 6 8.726 1.961 0.536 0.838 1.000 0.800 CB 0.969 Z: 7 4.695 1.766 0.832 0.243 0.500 0.333 CB 1.594 Z: 7 2.831 1.652 0.299 0.234 0.667 0.500 CB 1.100 7 residues pruned to eliminate duplicates Z: 12 8.830 2.107 0.213 0.408 0.818 0.273 CB 1.403 12 residues pruned to eliminate duplicates Z: 7 8.123 2.006 0.809 0.373 0.667 0.500 O 1.570 Z: 6 2.791 1.630 -0.223 0.475 0.800 0.400 CB 1.262 Z: 9 10.322 1.917 0.392 0.631 0.875 0.625 CB 1.382 9 residues pruned to eliminate duplicates Z: 13 4.175 1.725 0.164 0.288 0.583 0.250 CB 1.306 Z: 9 3.772 1.470 0.400 0.351 0.750 0.125 CB 1.015 Z: 7 5.160 1.827 0.555 0.812 0.833 0.833 CB 0.679 Z: 6 2.184 1.371 0.211 0.285 0.800 0.400 CB 0.936 Z: 6 5.725 1.666 0.486 0.616 0.800 0.400 CB 1.158 Z: 7 8.973 2.142 0.513 0.876 1.000 1.000 CB 0.822 6 residues pruned to eliminate duplicates Z: 6 2.228 1.537 0.576 0.291 0.600 0.400 CB 0.866 Z: 20 4.594 1.639 0.514 0.222 0.579 0.316 CB 1.016 Z: 6 2.183 1.368 0.151 0.317 0.800 0.200 C 0.949 Z: 8 3.651 1.890 0.173 0.372 0.857 0.286 CB 0.833 Z: 11 14.099 2.166 0.440 0.860 1.000 0.800 CB 1.051 11 residues pruned to eliminate duplicates Z: 8 6.578 2.069 0.174 0.362 1.000 0.571 CB 1.187 Z: 9 3.386 1.803 -0.015 0.338 0.750 0.500 CB 1.071 Z: 6 2.036 1.472 1.062 0.100 0.400 0.000 N 1.250 Z: 8 2.093 1.500 0.052 0.142 0.714 0.286 CB 1.094 Z: 6 2.460 1.584 0.125 0.394 0.800 0.400 CB 0.863 Z: 8 2.592 1.496 0.314 0.321 0.571 0.286 N 1.063 Z: 8 5.063 1.696 0.093 0.516 0.714 0.286 CB 1.423 7 residues pruned to eliminate duplicates Z: 6 2.910 1.282 1.024 0.365 0.600 0.400 O 0.967 Z: 9 4.364 1.615 0.235 0.390 0.750 0.500 CB 1.158 Z: 7 4.254 1.593 0.170 0.351 0.833 0.667 CB 1.313 7 residues pruned to eliminate duplicates Z: 8 3.109 1.412 0.207 0.700 0.714 0.429 CB 0.805 Z: 6 6.653 1.389 0.593 0.853 1.000 0.800 N 0.994 6 1.329 1.642 0.097 0.279 0.600 0.200 CB 0.706 ? Z: 8 3.769 1.215 0.436 0.621 0.857 0.571 O 0.850 Z: 10 4.230 1.537 0.790 0.270 0.556 0.222 O 1.198 Z: 7 5.689 1.209 0.611 0.886 1.000 1.000 O 0.860 Z: 22 6.703 1.762 0.215 0.267 0.762 0.238 CB 1.168 Z: 6 3.148 1.707 0.250 0.282 0.800 0.600 CB 1.054 Z: 8 5.176 1.632 0.833 0.387 0.571 0.143 N 1.289 Z: 10 8.218 1.884 0.454 0.651 0.889 0.778 CB 0.977 6 residues pruned to eliminate duplicates Z: 6 4.133 1.829 0.554 0.294 0.600 0.400 CB 1.364 Z: 10 3.950 1.778 0.035 0.291 0.778 0.444 CB 1.162 6 residues pruned to eliminate duplicates Z: 6 2.283 1.393 0.598 0.354 0.800 0.400 CB 0.671 Z: 9 4.963 1.767 0.338 0.556 0.875 0.625 CB 0.804 17 residues pruned to eliminate duplicates 6 1.825 1.295 0.582 0.296 0.600 0.400 O 0.833 ? Z: 6 3.067 1.442 0.280 0.386 1.000 0.400 N 0.838 Z: 10 5.707 1.474 0.541 0.575 0.778 0.667 CB 1.002 10 residues pruned to eliminate duplicates Z: 6 3.716 1.423 0.518 0.668 0.800 0.800 O 0.824 Z: 6 3.196 1.278 0.560 0.485 0.600 0.600 N 1.212 Z: 11 2.154 1.499 -0.136 0.236 0.600 0.400 CB 1.191 11 residues pruned to eliminate duplicates Z: 9 3.579 1.685 0.593 0.159 0.625 0.250 N 1.144 Z: 11 5.638 1.778 0.442 0.466 0.600 0.300 CB 1.200 7 residues pruned to eliminate duplicates Z: 7 7.118 1.831 0.109 0.652 0.833 0.667 CB 1.491 Z: 6 5.554 1.867 0.114 0.461 1.000 0.400 CB 1.243 Z: 14 10.102 2.084 0.215 0.512 0.923 0.462 CB 1.185 24 residues pruned to eliminate duplicates 6 1.646 1.131 -0.017 0.324 0.800 0.200 CA 1.005 ? Z: 10 2.197 1.548 0.237 0.227 0.556 0.333 CB 0.947 6 1.126 1.308 0.359 0.350 0.800 0.600 N 0.417 ? Z: 9 3.919 1.401 0.295 0.477 0.875 0.375 CB 0.894 6 1.053 1.153 0.230 0.297 0.800 0.400 CB 0.520 ? Z: 6 3.290 1.549 0.030 0.483 0.800 0.800 CA 1.172 6 residues pruned to eliminate duplicates Z: 9 6.109 1.808 0.582 0.434 0.750 0.375 CB 1.078 Z: 7 6.034 1.272 0.625 0.730 1.000 1.000 O 0.969 Z: 10 4.801 1.723 0.215 0.450 0.889 0.556 CB 0.905 Z: 8 2.252 1.343 0.370 0.241 0.714 0.571 CB 0.874 Z: 6 2.311 1.415 -0.348 0.470 1.000 0.600 CB 1.155 Z: 11 6.583 1.694 0.374 0.458 0.800 0.500 CB 1.167 Z: 11 2.841 1.615 0.305 0.159 0.500 0.400 N 1.293 Z: 6 2.392 1.302 0.315 0.805 1.000 0.600 CB 0.479 6 residues pruned to eliminate duplicates Z: 12 3.670 1.618 0.351 0.280 0.636 0.364 CB 1.021 Z: 12 3.101 1.561 0.480 0.256 0.727 0.364 CB 0.736 Z: 12 4.953 1.688 0.407 0.183 0.818 0.455 CB 1.125 Using tripeptides from previous cycle as seeds Z: 8 11.164 1.870 0.516 0.868 1.000 0.857 CB 1.088 8 residues pruned to eliminate duplicates Z: 6 9.010 2.178 0.601 0.800 1.000 0.600 CB 0.889 6 residues pruned to eliminate duplicates Z: 7 4.559 2.028 0.170 0.682 0.833 0.833 CB 0.797 7 residues pruned to eliminate duplicates Z: 9 6.924 1.972 0.408 0.586 0.875 0.500 CB 0.928 9 residues pruned to eliminate duplicates Z: 9 7.085 1.828 0.430 0.635 0.875 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 9 11.172 2.283 0.288 0.670 0.875 0.750 CB 1.312 9 residues pruned to eliminate duplicates Z: 21 9.712 1.940 0.199 0.406 0.800 0.450 CB 1.288 21 residues pruned to eliminate duplicates Z: 12 12.272 2.086 0.522 0.513 0.818 0.636 CB 1.407 12 residues pruned to eliminate duplicates Z: 13 12.596 2.161 0.571 0.532 0.833 0.750 CB 1.245 13 residues pruned to eliminate duplicates Z: 13 9.364 2.103 0.431 0.449 0.750 0.333 CB 1.261 13 residues pruned to eliminate duplicates Z: 13 12.415 2.001 0.316 0.690 1.000 0.583 CB 1.144 13 residues pruned to eliminate duplicates Z: 15 14.219 2.142 0.425 0.649 0.786 0.571 CB 1.380 15 residues pruned to eliminate duplicates Z: 18 10.800 2.083 0.224 0.569 0.765 0.647 CB 1.256 24 residues pruned to eliminate duplicates Z: 19 11.176 1.908 0.300 0.560 0.722 0.500 CB 1.387 19 residues pruned to eliminate duplicates Z: 8 4.892 1.831 0.091 0.457 0.857 0.429 CB 1.128 7 residues pruned to eliminate duplicates Z: 7 2.323 1.459 0.616 0.319 0.667 0.167 CB 0.736 5 residues pruned to eliminate duplicates Z: 6 4.392 1.531 0.586 0.431 0.800 0.000 CB 1.086 6 residues pruned to eliminate duplicates Z: 7 8.905 1.897 0.287 0.586 1.000 0.333 CB 1.371 12 residues pruned to eliminate duplicates Z: 6 4.453 1.423 0.829 0.357 0.800 0.600 CA 1.116 6 residues pruned to eliminate duplicates Z: 13 10.194 2.027 0.395 0.421 0.750 0.333 CB 1.508 7 residues pruned to eliminate duplicates Z: 7 6.300 1.590 0.359 0.668 1.000 0.500 CB 1.019 12 residues pruned to eliminate duplicates Z: 7 6.848 1.578 0.295 0.773 1.000 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 6 7.509 1.846 0.430 0.654 0.800 0.600 CB 1.378 7 residues pruned to eliminate duplicates Z: 8 7.108 1.692 0.432 0.605 0.857 0.429 CB 1.171 8 residues pruned to eliminate duplicates Z: 6 10.028 1.789 0.599 0.718 1.000 0.400 CB 1.287 7 residues pruned to eliminate duplicates Z: 9 2.704 1.090 0.469 0.457 0.875 0.500 N 0.713 6 residues pruned to eliminate duplicates Z: 10 9.618 2.018 0.710 0.542 0.667 0.333 O 1.337 Z: 8 17.031 2.237 0.724 0.591 0.857 0.143 O 1.785 14 residues pruned to eliminate duplicates Z: 8 11.800 2.204 0.867 0.633 0.714 0.143 CB 1.340 8 residues pruned to eliminate duplicates Z: 8 12.714 2.144 0.775 0.668 0.857 0.571 N 1.261 10 residues pruned to eliminate duplicates 6 1.629 1.632 -0.254 0.224 0.800 0.400 CB 1.034 ? Z: 6 2.840 1.541 0.309 0.469 0.800 0.800 CB 0.812 Z: 6 5.233 2.008 0.540 0.271 0.800 0.600 CB 1.227 Z: 6 4.083 1.577 0.232 0.236 1.000 0.400 O 1.277 Z: 6 2.940 1.333 0.085 0.610 0.800 0.400 CB 1.023 6 residues pruned to eliminate duplicates Z: 9 6.343 1.556 0.487 0.399 1.000 0.375 CB 1.077 9 residues pruned to eliminate duplicates Z: 8 7.679 1.716 0.395 0.540 1.000 0.429 CB 1.166 7 residues pruned to eliminate duplicates Z: 12 13.652 1.878 0.291 0.803 1.000 0.818 CB 1.304 12 residues pruned to eliminate duplicates Z: 10 9.717 2.075 0.160 0.783 0.778 0.667 CB 1.349 10 residues pruned to eliminate duplicates Z: 15 12.772 1.840 0.694 0.643 0.714 0.571 CB 1.341 15 residues pruned to eliminate duplicates Z: 10 13.577 2.048 0.552 0.694 0.889 0.222 CB 1.342 10 residues pruned to eliminate duplicates Z: 10 20.938 2.115 0.740 0.753 0.889 0.667 CB 1.703 12 residues pruned to eliminate duplicates Z: 13 21.825 1.800 0.912 0.885 1.000 0.917 CB 1.322 11 residues pruned to eliminate duplicates Z: 12 17.143 1.871 0.522 0.819 0.909 0.545 N 1.514 12 residues pruned to eliminate duplicates Z: 11 16.039 1.832 0.765 0.689 0.900 0.700 N 1.466 11 residues pruned to eliminate duplicates 6 1.695 1.467 0.431 0.477 0.600 0.600 N 0.616 ? Z: 8 5.230 1.815 0.788 0.272 0.571 0.286 N 1.381 8 residues pruned to eliminate duplicates Z: 10 5.860 2.048 0.081 0.312 0.667 0.111 CB 1.629 10 residues pruned to eliminate duplicates Z: 8 8.717 1.912 0.391 0.720 0.714 0.429 CB 1.422 8 residues pruned to eliminate duplicates Z: 10 10.311 2.124 0.369 0.387 0.778 0.333 CB 1.714 15 residues pruned to eliminate duplicates Z: 14 12.226 1.853 0.665 0.767 0.769 0.462 CB 1.128 14 residues pruned to eliminate duplicates Z: 8 11.137 2.058 0.458 0.719 0.857 0.286 CB 1.343 8 residues pruned to eliminate duplicates Z: 10 6.476 1.867 0.537 0.683 0.667 0.333 CB 0.954 10 residues pruned to eliminate duplicates Z: 13 13.187 1.890 0.811 0.768 0.917 0.583 CB 0.957 13 residues pruned to eliminate duplicates Z: 9 8.836 1.898 0.295 0.678 0.875 0.625 CB 1.233 9 residues pruned to eliminate duplicates Z: 13 10.451 1.919 0.593 0.664 0.917 0.417 CB 0.925 13 residues pruned to eliminate duplicates Z: 10 3.370 1.667 0.252 0.237 0.778 0.333 CB 0.940 10 residues pruned to eliminate duplicates Z: 11 8.020 1.948 0.645 0.766 0.900 0.400 CB 0.695 11 residues pruned to eliminate duplicates Z: 6 2.963 1.882 0.225 0.178 0.600 0.000 CB 1.412 Z: 6 2.911 1.913 -0.197 0.262 0.800 0.000 CB 1.389 6 residues pruned to eliminate duplicates Z: 8 5.789 1.527 0.296 0.454 1.000 0.143 CB 1.158 6 residues pruned to eliminate duplicates 163 residues left after pruning, divided into chains as follows: A: 10 B: 11 C: 7 D: 6 E: 23 F: 9 G: 7 H: 8 I: 7 J: 6 K: 8 L: 10 M: 12 N: 12 O: 8 P: 6 Q: 7 R: 6 CC for partial structure against native data = 12.32 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.678, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.739, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.743, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.743, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.740, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.738, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.735, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.732, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.730, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2678 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 542 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 19.591 2.038 0.614 0.809 0.909 0.818 N 1.509 B: 6 5.264 2.010 0.448 0.297 0.600 0.600 N 1.692 C: 10 14.448 2.180 0.254 0.876 0.889 0.778 CB 1.439 D: 11 5.253 1.640 0.529 0.257 0.800 0.400 CB 1.094 E: 12 14.677 2.070 0.435 0.905 1.000 0.909 CB 1.061 10 residues pruned to eliminate duplicates F: 10 8.032 2.133 0.178 0.571 0.889 0.667 CB 1.119 G: 6 5.608 1.793 0.719 0.463 0.600 0.600 CB 1.408 H: 12 14.864 2.023 0.405 0.886 1.000 0.727 CB 1.137 12 residues pruned to eliminate duplicates I: 6 6.235 2.288 -0.012 0.702 0.800 0.800 CB 1.282 J: 6 3.612 2.263 0.459 0.797 1.000 0.800 CB 0.377 K: 8 5.828 1.936 0.433 0.282 0.714 0.286 CB 1.422 7 residues pruned to eliminate duplicates L: 8 2.460 1.832 0.739 0.207 0.714 0.286 CB 0.578 M: 6 6.758 1.958 0.625 0.652 1.000 0.400 CB 0.825 N: 8 3.246 1.636 0.090 0.234 0.714 0.429 N 1.312 O: 7 4.476 1.899 0.225 0.752 1.000 0.667 CB 0.628 P: 7 3.975 1.611 0.670 0.172 0.667 0.000 N 1.345 Q: 10 6.693 1.882 0.381 0.612 0.889 0.778 CB 0.868 R: 13 16.392 2.009 0.530 0.807 1.000 0.667 CB 1.178 12 residues pruned to eliminate duplicates S: 10 11.847 1.983 0.161 0.782 1.000 0.778 O 1.338 10 residues pruned to eliminate duplicates T: 11 19.746 2.151 0.843 0.879 0.800 0.300 CB 1.427 18 residues pruned to eliminate duplicates U: 9 13.054 2.229 0.253 0.708 0.875 0.625 CB 1.564 10 residues pruned to eliminate duplicates V: 13 3.782 1.723 0.176 0.151 0.667 0.250 CB 1.243 W: 7 4.299 1.574 0.462 0.394 0.833 0.833 O 1.024 X: 6 16.158 2.264 0.611 0.723 1.000 1.000 CB 1.620 Y: 7 3.907 1.558 0.540 0.248 1.000 0.667 O 0.888 7 residues pruned to eliminate duplicates Z: 10 8.201 1.802 0.270 0.636 0.778 0.556 N 1.351 Z: 15 12.352 1.896 0.416 0.856 0.929 0.714 CB 0.976 15 residues pruned to eliminate duplicates Z: 13 5.949 1.764 0.307 0.345 0.667 0.417 N 1.322 12 residues pruned to eliminate duplicates Z: 6 2.639 1.616 0.888 0.523 0.800 0.400 CB 0.473 Z: 10 4.702 1.897 0.335 0.425 0.667 0.333 CB 1.004 Z: 6 3.264 1.636 0.323 0.278 0.600 0.400 CB 1.445 7 1.588 1.554 0.586 0.083 0.500 0.167 CB 0.902 ? Z: 11 12.269 2.221 0.166 0.889 1.000 0.700 CB 1.078 11 residues pruned to eliminate duplicates Z: 13 11.829 1.955 0.351 0.734 0.833 0.583 CB 1.257 Z: 6 4.437 1.737 0.570 0.430 0.600 0.400 O 1.304 Z: 12 12.101 1.997 0.271 0.567 1.000 0.545 CB 1.347 9 residues pruned to eliminate duplicates Z: 8 8.076 2.054 0.087 0.799 1.000 0.857 CB 1.052 6 residues pruned to eliminate duplicates Z: 7 3.739 2.036 -0.323 0.831 0.833 0.667 CB 0.999 Z: 10 5.784 1.992 0.095 0.437 1.000 0.556 CB 0.944 Z: 6 3.334 1.383 0.461 0.500 1.000 0.600 CB 0.738 Z: 6 3.051 1.879 0.202 0.249 0.800 0.600 CB 1.008 Z: 12 6.090 1.853 0.296 0.335 0.636 0.545 N 1.440 12 residues pruned to eliminate duplicates Z: 10 7.713 1.740 0.443 0.615 0.889 0.667 CB 1.033 Z: 16 8.600 2.063 0.251 0.473 0.733 0.600 CB 1.205 13 residues pruned to eliminate duplicates Z: 8 2.999 1.528 0.027 0.281 0.857 0.714 CB 1.079 Z: 10 5.679 2.020 0.691 0.521 0.667 0.556 CB 0.814 10 residues pruned to eliminate duplicates Z: 11 14.804 2.055 0.243 0.802 1.000 0.700 CB 1.407 11 residues pruned to eliminate duplicates Z: 6 4.908 1.583 0.776 0.503 0.800 0.600 CA 0.973 Z: 7 6.697 2.014 0.547 0.527 0.667 0.500 CB 1.281 Z: 9 4.016 1.776 0.263 0.383 0.625 0.250 CB 1.146 9 residues pruned to eliminate duplicates Z: 10 6.006 1.676 0.293 0.424 0.889 0.778 CB 1.124 Z: 9 2.672 1.493 0.349 0.240 0.625 0.375 CB 1.014 Z: 6 2.626 1.819 0.031 0.325 0.800 0.400 O 0.949 Z: 7 11.053 2.098 0.505 0.904 1.000 1.000 CB 1.018 8 residues pruned to eliminate duplicates Z: 7 2.683 1.751 -0.015 0.525 0.500 0.500 O 1.239 Z: 7 3.047 1.554 -0.049 0.770 1.000 0.833 CB 0.663 Z: 10 8.721 2.063 0.683 0.567 0.889 0.778 CB 0.883 Z: 6 4.344 1.814 0.535 0.291 0.600 0.400 O 1.470 6 residues pruned to eliminate duplicates Z: 8 5.737 1.367 1.102 0.801 1.000 0.857 CB 0.580 Z: 8 3.379 1.464 0.428 0.461 1.000 0.714 CB 0.636 Z: 7 3.709 1.625 0.521 0.409 0.833 0.500 CB 0.809 7 residues pruned to eliminate duplicates Z: 6 3.287 1.769 0.401 0.391 0.600 0.400 CB 1.109 Z: 7 2.235 1.351 0.646 0.365 0.667 0.333 CB 0.711 Z: 9 3.344 1.864 0.210 0.290 0.750 0.500 CB 0.885 Z: 6 2.826 2.026 0.298 0.157 0.600 0.400 CB 1.219 Z: 6 4.939 1.929 0.260 0.310 0.800 0.400 CB 1.402 Z: 11 5.764 1.786 0.236 0.429 0.900 0.600 CB 0.988 10 residues pruned to eliminate duplicates Z: 9 7.919 1.692 0.437 0.583 0.875 0.375 CB 1.215 Z: 6 2.124 1.478 0.141 0.300 0.800 0.400 CB 0.880 4 residues pruned to eliminate duplicates Z: 8 6.558 1.664 0.271 0.545 0.857 0.714 O 1.308 Z: 8 6.683 1.718 0.590 0.839 1.000 0.714 CB 0.690 Z: 6 3.763 1.205 0.511 0.792 1.000 0.800 N 0.716 Z: 11 18.797 1.982 0.739 0.885 1.000 0.900 CB 1.245 11 residues pruned to eliminate duplicates Z: 11 8.639 1.986 0.125 0.879 1.000 1.000 CB 0.887 10 residues pruned to eliminate duplicates Z: 9 6.012 1.660 0.954 0.399 0.750 0.500 CB 0.972 7 1.497 1.086 0.608 0.442 0.500 0.333 CB 0.743 ? 7 1.809 1.130 0.750 0.249 0.667 0.333 CB 0.748 ? 7 1.536 1.391 0.016 0.265 0.500 0.333 C 1.161 ? Z: 12 4.396 1.684 0.807 0.225 0.545 0.273 CB 1.101 Z: 6 4.278 1.856 0.918 0.329 0.600 0.400 CB 1.080 Z: 12 4.234 1.848 0.325 0.305 0.545 0.455 CB 1.188 Z: 6 4.361 1.410 0.231 0.612 1.000 0.600 CB 1.011 Z: 7 4.507 1.587 0.399 0.356 0.667 0.333 O 1.452 Z: 7 2.890 1.664 0.269 0.259 0.667 0.333 CB 1.105 Z: 9 4.834 1.556 0.399 0.311 0.750 0.375 O 1.292 Z: 6 3.319 1.517 0.321 0.477 0.800 0.400 CB 0.947 Z: 9 2.222 1.480 0.483 0.263 0.500 0.250 N 0.938 Z: 7 6.058 1.963 0.167 0.490 0.833 0.167 CB 1.309 6 residues pruned to eliminate duplicates Z: 13 10.256 1.758 0.518 0.784 0.917 0.583 CB 0.943 13 residues pruned to eliminate duplicates Z: 6 2.579 1.260 0.473 0.563 0.800 0.600 N 0.731 Z: 8 3.341 1.558 0.167 0.452 0.714 0.286 CB 1.021 Z: 6 3.232 1.656 0.158 0.279 0.800 0.400 CB 1.210 Z: 7 3.010 1.823 -0.209 0.316 1.000 0.333 CB 1.044 7 residues pruned to eliminate duplicates 6 1.889 1.139 0.381 0.300 0.800 0.400 N 0.839 ? Z: 12 2.982 1.633 0.514 0.214 0.545 0.182 CB 0.933 4 residues pruned to eliminate duplicates Z: 6 5.647 1.408 0.616 0.575 1.000 0.400 N 1.032 Z: 7 3.874 1.021 0.484 0.699 1.000 0.333 O 0.870 Z: 8 3.827 1.442 0.300 0.414 0.714 0.286 CB 1.182 Z: 6 4.856 1.599 0.700 0.299 0.800 0.800 O 1.250 Z: 12 5.488 1.866 0.455 0.439 0.727 0.545 CB 0.892 11 residues pruned to eliminate duplicates Z: 10 3.360 1.209 0.507 0.286 0.778 0.444 CB 1.006 Z: 9 7.922 1.739 0.484 0.628 0.875 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 7 6.656 1.953 0.226 0.505 1.000 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 3.494 1.764 0.507 0.151 0.667 0.333 CB 1.236 6 1.809 1.418 0.608 0.275 0.400 0.200 O 1.144 ? Z: 8 2.053 1.427 0.323 0.247 0.571 0.429 CB 0.963 Using tripeptides from previous cycle as seeds Z: 9 10.286 2.228 0.085 0.756 0.875 0.750 CB 1.369 11 residues pruned to eliminate duplicates Z: 6 6.605 2.215 0.077 0.367 1.000 0.600 CB 1.429 Z: 11 9.570 2.101 0.003 0.599 0.900 0.500 CB 1.451 17 residues pruned to eliminate duplicates Z: 9 9.121 2.255 0.152 0.502 0.750 0.625 CB 1.651 9 residues pruned to eliminate duplicates Z: 11 9.130 2.047 -0.062 0.628 0.900 0.700 CB 1.482 11 residues pruned to eliminate duplicates Z: 14 8.262 1.886 0.076 0.448 0.923 0.385 CB 1.291 14 residues pruned to eliminate duplicates Z: 10 10.312 2.072 0.122 0.552 0.889 0.556 CB 1.581 10 residues pruned to eliminate duplicates Z: 7 2.422 1.956 0.351 0.226 0.667 0.167 CB 0.773 Z: 7 6.384 1.712 0.299 0.479 0.833 0.333 O 1.437 Z: 13 16.372 2.187 0.427 0.829 1.000 0.667 CB 1.140 13 residues pruned to eliminate duplicates Z: 12 16.294 2.196 0.493 0.751 1.000 0.545 CB 1.198 12 residues pruned to eliminate duplicates Z: 11 15.402 2.185 0.412 0.852 0.900 0.700 CB 1.297 11 residues pruned to eliminate duplicates Z: 13 8.751 2.238 0.207 0.487 0.750 0.500 CB 1.263 13 residues pruned to eliminate duplicates Z: 9 9.035 2.367 0.049 0.598 0.875 0.750 CB 1.340 9 residues pruned to eliminate duplicates Z: 14 10.269 2.223 0.057 0.551 0.846 0.462 CB 1.364 14 residues pruned to eliminate duplicates Z: 11 10.070 2.272 0.254 0.609 0.900 0.500 CB 1.119 11 residues pruned to eliminate duplicates Z: 19 12.639 2.037 0.258 0.625 0.833 0.556 CB 1.241 18 residues pruned to eliminate duplicates Z: 11 10.669 2.075 0.359 0.783 0.900 0.700 CB 1.036 11 residues pruned to eliminate duplicates Z: 15 11.857 2.211 0.317 0.643 0.857 0.500 CB 1.111 15 residues pruned to eliminate duplicates Z: 16 8.714 2.127 0.142 0.723 0.867 0.533 CB 0.874 16 residues pruned to eliminate duplicates Z: 8 4.352 2.062 -0.089 0.309 0.857 0.143 CB 1.264 10 residues pruned to eliminate duplicates Z: 6 3.849 1.874 0.452 0.380 0.800 0.600 CB 0.899 7 residues pruned to eliminate duplicates Z: 8 8.099 1.646 0.261 0.864 1.000 0.857 CB 1.081 7 residues pruned to eliminate duplicates Z: 7 8.960 1.749 0.488 0.643 1.000 0.833 CB 1.230 8 residues pruned to eliminate duplicates Z: 6 7.096 1.786 0.686 0.582 0.800 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 8 7.330 1.726 0.744 0.591 0.714 0.714 CB 1.182 8 residues pruned to eliminate duplicates Z: 7 9.301 1.671 0.739 0.669 1.000 0.833 CB 1.119 7 residues pruned to eliminate duplicates Z: 7 10.376 2.037 0.395 0.796 0.833 0.500 CB 1.381 6 residues pruned to eliminate duplicates Z: 7 14.854 2.121 0.804 0.873 1.000 1.000 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 12.283 2.147 0.626 0.839 1.000 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 9 5.780 1.961 -0.063 0.574 0.875 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 9 8.463 1.958 0.512 0.615 0.875 0.375 CB 1.036 9 residues pruned to eliminate duplicates Z: 13 9.536 1.833 0.518 0.446 0.917 0.667 CB 1.141 9 residues pruned to eliminate duplicates Z: 12 3.485 1.776 0.255 0.279 0.636 0.182 CB 0.951 12 residues pruned to eliminate duplicates Z: 7 4.230 2.033 0.326 0.302 0.500 0.333 O 1.598 7 residues pruned to eliminate duplicates Z: 10 11.155 1.949 0.461 0.483 0.889 0.444 CB 1.495 Z: 7 6.034 1.903 0.218 0.419 1.000 0.833 CB 1.157 Z: 7 4.523 1.539 0.772 0.424 0.667 0.333 O 1.099 5 residues pruned to eliminate duplicates Z: 8 6.346 1.783 0.900 0.403 0.571 0.571 N 1.373 Z: 11 11.924 1.915 0.965 0.634 0.900 0.400 CB 0.982 8 residues pruned to eliminate duplicates Z: 9 13.311 2.161 0.799 0.597 0.875 0.500 CB 1.261 9 residues pruned to eliminate duplicates Z: 7 8.938 2.335 0.697 0.509 0.667 0.167 N 1.368 8 residues pruned to eliminate duplicates Z: 10 12.109 2.031 0.648 0.600 0.889 0.556 N 1.233 10 residues pruned to eliminate duplicates Z: 10 8.577 1.985 0.488 0.589 0.778 0.222 CB 1.142 10 residues pruned to eliminate duplicates Z: 15 6.719 1.597 0.366 0.367 0.786 0.357 CB 1.208 9 residues pruned to eliminate duplicates Z: 7 4.377 1.792 0.098 0.245 1.000 0.500 CB 1.219 8 residues pruned to eliminate duplicates Z: 9 7.154 1.735 0.623 0.390 0.875 0.625 CB 1.153 13 residues pruned to eliminate duplicates Z: 13 30.283 2.072 0.829 0.930 1.000 1.000 CB 1.614 12 residues pruned to eliminate duplicates Z: 12 19.336 1.976 0.486 0.805 1.000 0.727 CB 1.522 12 residues pruned to eliminate duplicates Z: 8 8.998 2.086 0.486 0.673 0.714 0.571 N 1.309 8 residues pruned to eliminate duplicates Z: 12 18.938 2.093 0.444 0.841 0.909 0.909 CB 1.550 12 residues pruned to eliminate duplicates Z: 11 16.756 2.112 0.448 0.739 0.900 0.600 CB 1.553 11 residues pruned to eliminate duplicates Z: 15 17.090 1.957 0.708 0.682 0.786 0.571 N 1.471 15 residues pruned to eliminate duplicates Z: 13 19.663 2.042 0.724 0.755 0.917 0.583 CB 1.402 13 residues pruned to eliminate duplicates Z: 14 23.927 2.013 0.911 0.846 0.923 0.846 CB 1.388 14 residues pruned to eliminate duplicates Z: 14 23.069 1.966 0.657 0.903 1.000 0.846 CB 1.400 14 residues pruned to eliminate duplicates Z: 10 12.672 2.011 0.859 0.565 1.000 0.556 CB 1.061 10 residues pruned to eliminate duplicates Z: 6 3.265 1.659 0.276 0.246 0.800 0.200 CB 1.155 Z: 12 16.456 2.104 0.388 0.754 0.909 0.364 CB 1.491 18 residues pruned to eliminate duplicates Z: 12 15.319 2.099 0.314 0.781 0.909 0.545 CB 1.438 13 residues pruned to eliminate duplicates Z: 14 10.694 1.980 0.533 0.733 0.692 0.462 CB 1.146 14 residues pruned to eliminate duplicates Z: 8 5.038 1.826 0.280 0.621 0.571 0.286 CB 1.272 8 residues pruned to eliminate duplicates Z: 11 10.233 2.023 0.856 0.748 0.900 0.600 CB 0.767 10 residues pruned to eliminate duplicates Z: 9 6.653 1.989 0.196 0.705 0.875 0.625 CB 0.938 9 residues pruned to eliminate duplicates Z: 8 9.619 2.074 0.460 0.775 0.857 0.429 CB 1.098 8 residues pruned to eliminate duplicates Z: 10 7.077 2.057 0.459 0.677 0.778 0.444 CB 0.859 10 residues pruned to eliminate duplicates Z: 11 12.482 2.091 0.512 0.605 0.900 0.600 CB 1.256 11 residues pruned to eliminate duplicates Z: 7 5.622 1.848 0.295 0.450 0.833 0.500 CB 1.211 Z: 8 7.553 1.769 0.518 0.426 0.857 0.286 CB 1.340 14 residues pruned to eliminate duplicates Z: 6 7.592 1.987 0.216 0.440 1.000 0.200 CB 1.494 7 residues pruned to eliminate duplicates Z: 8 8.311 1.870 0.228 0.521 0.857 0.286 N 1.563 Z: 6 2.318 1.380 0.068 0.291 1.000 0.200 O 0.890 6 residues pruned to eliminate duplicates Z: 6 3.048 1.878 -0.073 0.287 0.800 0.400 O 1.243 6 residues pruned to eliminate duplicates Z: 9 2.063 1.644 0.301 0.180 0.625 0.500 CB 0.802 9 residues pruned to eliminate duplicates Z: 7 3.576 1.990 0.377 0.209 0.500 0.167 N 1.502 4 residues pruned to eliminate duplicates Z: 6 2.408 1.746 0.004 0.291 0.600 0.200 N 1.295 6 residues pruned to eliminate duplicates Z: 6 4.033 2.330 -0.009 0.489 0.600 0.600 CB 1.317 Z: 6 9.996 2.093 0.627 0.718 0.800 0.800 CB 1.346 6 residues pruned to eliminate duplicates Z: 6 9.294 2.008 0.933 0.669 0.800 0.800 CB 1.145 203 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 9 D: 6 E: 6 F: 8 G: 7 H: 6 I: 7 J: 7 K: 7 L: 12 M: 7 N: 6 O: 10 P: 10 Q: 13 R: 13 S: 8 T: 6 U: 25 V: 12 CC for partial structure against native data = 13.56 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.649, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.709, Connect. = 0.776 for dens.mod. cycle 3 = 0.300, Contrast = 0.712, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.714, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.713, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.712, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.706, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2725 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 561 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.018 2.000 0.473 0.841 0.833 0.667 CB 1.580 B: 12 17.434 2.058 0.470 0.746 0.909 0.818 CB 1.534 C: 14 21.652 2.091 0.597 0.854 1.000 1.000 CB 1.329 12 residues pruned to eliminate duplicates D: 11 6.822 1.697 0.178 0.672 0.800 0.600 N 1.150 E: 12 12.231 2.135 0.125 0.764 0.818 0.545 CB 1.484 12 residues pruned to eliminate duplicates F: 10 19.782 2.358 0.254 0.855 1.000 0.889 CB 1.647 11 residues pruned to eliminate duplicates G: 7 12.351 2.296 0.202 0.766 1.000 1.000 CB 1.442 H: 8 8.673 2.010 0.193 0.529 0.857 0.429 CB 1.550 I: 15 15.092 1.863 0.627 0.798 0.857 0.643 CB 1.196 13 residues pruned to eliminate duplicates J: 6 10.819 2.441 0.377 0.655 0.800 0.600 CB 1.557 K: 9 12.776 2.086 0.426 0.776 0.875 0.750 CB 1.360 9 residues pruned to eliminate duplicates L: 7 12.524 2.229 0.376 0.754 1.000 0.667 CB 1.330 7 residues pruned to eliminate duplicates M: 8 8.994 2.214 0.288 0.453 0.714 0.714 CB 1.750 8 residues pruned to eliminate duplicates N: 9 19.632 2.299 0.285 0.784 1.000 0.875 CB 1.830 11 residues pruned to eliminate duplicates 6 1.714 1.967 0.267 0.100 0.600 0.200 CB 0.854 ? O: 8 13.479 2.169 0.492 0.607 0.857 0.571 CB 1.659 6 residues pruned to eliminate duplicates P: 6 2.658 1.562 0.770 0.291 0.600 0.400 CB 0.906 Q: 9 13.347 2.056 0.437 0.755 0.875 0.750 CB 1.454 R: 7 8.959 1.574 0.627 0.779 1.000 0.833 N 1.117 S: 7 5.141 1.882 0.207 0.760 1.000 0.833 CB 0.733 T: 13 21.834 2.168 0.633 0.743 0.917 0.500 CB 1.562 14 residues pruned to eliminate duplicates U: 13 14.812 1.829 0.547 0.811 1.000 0.750 CB 1.153 V: 6 4.057 1.861 0.666 0.279 0.600 0.400 CB 1.252 W: 13 18.495 2.072 0.493 0.865 1.000 0.667 CB 1.264 13 residues pruned to eliminate duplicates X: 7 6.434 1.890 0.106 0.294 1.000 0.500 CB 1.582 Y: 13 23.277 1.956 0.985 0.858 1.000 0.583 CB 1.274 14 residues pruned to eliminate duplicates Z: 8 2.429 1.435 0.069 0.135 0.714 0.286 CB 1.319 Z: 7 6.161 2.094 0.259 0.487 0.833 0.500 CB 1.160 Z: 8 4.296 1.832 0.048 0.427 0.714 0.571 CB 1.278 Z: 6 2.924 1.679 0.181 0.335 0.800 0.400 CB 0.987 Z: 9 5.636 1.998 0.538 0.157 0.625 0.375 CB 1.579 Z: 11 13.501 1.884 0.714 0.848 0.900 0.700 CB 1.090 10 residues pruned to eliminate duplicates Z: 6 4.965 1.686 0.266 0.838 1.000 0.800 CB 0.777 Z: 8 7.543 1.886 0.277 0.473 0.857 0.714 N 1.419 8 residues pruned to eliminate duplicates Z: 13 16.138 1.888 0.748 0.807 0.917 0.583 CB 1.179 12 residues pruned to eliminate duplicates Z: 12 8.186 1.764 0.654 0.484 0.818 0.545 CB 1.051 12 residues pruned to eliminate duplicates Z: 11 5.908 2.102 0.306 0.655 0.800 0.700 CB 0.737 7 residues pruned to eliminate duplicates Z: 7 5.440 1.870 0.250 0.409 0.833 0.667 CB 1.254 Z: 6 3.232 1.564 0.520 0.795 1.000 0.800 CB 0.470 Z: 8 2.809 1.736 0.754 0.310 0.571 0.286 CB 0.754 Z: 9 5.936 1.547 0.075 0.672 1.000 0.375 CB 1.077 Z: 9 4.291 1.547 0.274 0.203 0.875 0.500 CB 1.252 Z: 8 3.748 1.774 0.213 0.285 0.714 0.429 CB 1.175 Z: 7 10.845 2.284 0.184 0.736 0.833 0.833 CB 1.591 Z: 8 3.753 1.697 0.675 0.249 0.571 0.286 N 1.166 Z: 7 3.574 1.590 0.214 0.438 0.667 0.500 CB 1.208 Z: 11 3.288 1.696 0.602 0.210 0.600 0.400 CB 0.898 10 residues pruned to eliminate duplicates 7 1.923 1.969 0.775 0.208 0.333 0.167 O 0.952 ? Z: 6 4.165 1.896 0.157 0.372 0.600 0.200 CB 1.622 Z: 10 19.805 1.969 0.979 0.769 1.000 0.889 CB 1.335 10 residues pruned to eliminate duplicates Z: 7 4.170 1.527 0.560 0.556 0.667 0.500 CB 1.014 Z: 10 6.186 1.827 0.112 0.429 1.000 0.444 CB 1.092 Z: 10 3.261 1.801 -0.054 0.404 0.889 0.333 CB 0.794 Z: 6 5.316 1.873 0.019 0.785 1.000 0.800 CB 0.970 Z: 12 15.218 2.177 0.126 0.830 1.000 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 6 2.206 1.296 0.125 0.664 1.000 0.800 CB 0.581 Z: 6 2.047 1.266 0.840 0.278 0.600 0.400 CB 0.842 Z: 7 7.354 1.890 0.305 0.476 0.833 0.667 N 1.497 Z: 9 3.984 1.549 0.232 0.419 0.875 0.625 N 0.918 Z: 9 6.278 1.633 0.404 0.496 0.750 0.500 O 1.295 Z: 8 2.458 1.640 0.316 0.242 0.571 0.286 CB 1.014 Z: 9 5.531 2.177 -0.144 0.885 1.000 0.875 CB 0.758 7 residues pruned to eliminate duplicates Z: 10 7.434 1.992 -0.015 0.657 0.889 0.667 CB 1.229 Z: 7 2.502 1.773 0.576 0.083 0.500 0.333 O 1.253 Z: 6 2.652 1.713 0.165 0.222 0.600 0.200 O 1.373 5 residues pruned to eliminate duplicates Z: 7 6.467 1.855 0.279 0.555 0.833 0.500 CB 1.266 Z: 10 3.212 1.686 0.114 0.275 0.778 0.333 CB 0.946 7 residues pruned to eliminate duplicates Z: 6 5.904 2.123 -0.151 0.626 1.000 0.600 CB 1.301 Z: 8 3.215 1.781 0.360 0.212 0.571 0.286 CB 1.234 Z: 8 3.018 1.812 0.020 0.207 1.000 0.429 CB 0.873 6 residues pruned to eliminate duplicates Z: 20 7.495 2.043 0.015 0.380 0.737 0.474 CB 1.280 10 residues pruned to eliminate duplicates Z: 13 9.350 2.139 0.019 0.546 0.833 0.583 CB 1.420 13 residues pruned to eliminate duplicates Z: 6 5.183 1.567 0.544 0.384 0.800 0.600 CB 1.355 8 residues pruned to eliminate duplicates Z: 8 2.959 1.662 0.737 0.196 0.429 0.143 O 1.298 Z: 6 2.521 1.321 0.915 0.322 0.800 0.600 N 0.678 Z: 10 3.594 2.076 0.138 0.349 0.556 0.444 CB 1.074 6 1.669 1.748 0.080 0.354 0.800 0.200 CB 0.578 ? Z: 6 3.650 1.382 0.239 0.327 1.000 0.800 N 1.154 Z: 7 2.435 1.702 0.809 0.343 0.667 0.333 CB 0.574 Z: 7 8.117 1.745 0.363 0.858 1.000 1.000 CB 1.025 6 residues pruned to eliminate duplicates Z: 10 10.019 1.878 0.189 0.713 1.000 0.889 CB 1.233 13 residues pruned to eliminate duplicates Z: 6 11.298 2.279 0.649 0.619 0.800 0.200 CB 1.503 10 residues pruned to eliminate duplicates Z: 7 2.047 1.619 0.717 0.278 0.500 0.500 CB 0.773 Z: 7 3.309 1.587 0.314 0.379 0.667 0.333 CB 1.105 Z: 7 2.371 1.926 0.230 0.344 0.500 0.333 CB 0.967 Z: 7 4.004 1.479 0.365 0.337 0.833 0.500 CB 1.161 Z: 16 2.868 1.675 0.340 0.249 0.667 0.333 CB 0.661 13 residues pruned to eliminate duplicates Z: 8 9.054 1.918 0.898 0.557 0.857 0.429 CB 1.038 Z: 6 2.731 1.585 0.381 0.310 0.600 0.600 N 1.148 Z: 7 2.613 1.643 -0.028 0.283 0.833 0.000 CB 1.024 Z: 7 2.259 1.667 0.098 0.168 0.667 0.667 CB 1.130 Z: 7 7.815 2.198 -0.175 0.701 1.000 0.833 CB 1.465 Z: 10 3.518 1.608 0.255 0.307 0.667 0.444 CB 1.081 7 residues pruned to eliminate duplicates Z: 6 3.484 1.308 0.650 0.403 0.800 0.200 O 0.999 Z: 6 3.017 1.762 0.486 0.259 0.600 0.400 CB 1.132 Z: 10 5.080 1.764 0.424 0.389 0.889 0.444 CB 0.853 Z: 7 5.127 1.674 0.193 0.525 0.833 0.667 O 1.227 Z: 12 13.047 2.159 0.307 0.777 0.818 0.636 CB 1.335 12 residues pruned to eliminate duplicates Z: 7 11.193 1.730 0.986 0.561 1.000 0.333 N 1.254 Z: 6 3.724 1.668 0.318 0.268 0.800 0.600 N 1.232 6 1.489 1.097 0.187 0.343 0.800 0.000 CB 0.758 ? Z: 13 5.435 1.943 0.567 0.356 0.583 0.583 CB 1.032 12 residues pruned to eliminate duplicates Z: 10 2.703 1.667 0.197 0.213 0.667 0.222 CB 0.950 8 residues pruned to eliminate duplicates Z: 6 2.267 1.701 1.025 0.405 0.400 0.200 N 0.813 Z: 7 4.045 1.516 0.311 0.353 0.833 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 3.020 1.583 0.326 0.323 0.600 0.400 CB 1.304 6 1.938 1.014 0.394 0.606 0.800 0.600 CB 0.693 ? Z: 8 6.736 2.038 0.715 0.839 0.857 0.571 CB 0.635 8 residues pruned to eliminate duplicates Z: 14 5.045 1.842 0.442 0.207 0.769 0.308 CB 0.969 14 residues pruned to eliminate duplicates Z: 15 7.777 1.888 0.144 0.429 0.714 0.357 CB 1.450 9 residues pruned to eliminate duplicates Z: 7 3.543 1.286 0.965 0.356 0.667 0.500 CB 1.004 Z: 6 2.364 1.620 0.050 0.277 0.800 0.600 CB 0.999 Z: 8 2.466 1.455 0.017 0.313 0.714 0.429 CB 1.085 Z: 9 4.326 1.966 0.156 0.330 1.000 0.375 CB 0.811 7 1.581 1.403 0.184 0.436 0.667 0.500 CB 0.623 ? Z: 8 3.204 2.138 0.219 0.870 1.000 0.857 CB 0.339 8 residues pruned to eliminate duplicates Z: 9 4.962 1.943 0.559 0.354 0.625 0.625 CB 1.086 6 0.750 1.275 0.051 0.299 0.600 0.600 N 0.522 ? Z: 9 2.602 1.559 0.260 0.326 0.750 0.250 CB 0.756 Z: 6 4.510 1.663 0.988 0.383 0.600 0.400 CB 1.152 Z: 6 4.386 2.085 0.137 0.290 1.000 0.400 CB 1.047 Using tripeptides from previous cycle as seeds Z: 6 2.735 1.626 -0.333 0.472 1.000 0.800 CB 1.160 5 residues pruned to eliminate duplicates Z: 6 2.303 1.410 0.315 0.517 0.800 0.400 CB 0.682 6 residues pruned to eliminate duplicates Z: 11 2.813 1.802 0.402 0.201 0.500 0.200 CB 1.004 11 residues pruned to eliminate duplicates Z: 9 2.267 1.824 0.232 0.168 0.500 0.250 CB 1.067 Z: 8 7.287 1.921 0.600 0.270 0.857 0.143 CB 1.357 Z: 7 6.198 1.750 0.581 0.380 0.833 0.667 O 1.248 Z: 8 10.300 2.249 0.220 0.642 1.000 0.714 CB 1.243 Z: 7 7.987 2.112 0.326 0.606 0.833 0.833 CB 1.264 Z: 6 7.858 1.648 0.882 0.783 1.000 0.800 CB 0.883 7 residues pruned to eliminate duplicates Z: 6 3.393 1.733 0.072 0.427 0.600 0.600 CB 1.468 6 residues pruned to eliminate duplicates Z: 7 4.018 1.861 0.267 0.431 0.500 0.500 CB 1.495 7 residues pruned to eliminate duplicates Z: 8 3.761 1.861 0.076 0.278 0.714 0.429 CB 1.278 8 residues pruned to eliminate duplicates Z: 9 3.543 1.831 -0.068 0.273 0.750 0.375 CB 1.266 9 residues pruned to eliminate duplicates Z: 9 3.564 1.827 0.418 0.219 0.500 0.375 CB 1.352 9 residues pruned to eliminate duplicates Z: 9 3.232 1.759 0.154 0.418 0.875 0.625 CB 0.701 9 residues pruned to eliminate duplicates Z: 7 2.922 1.872 -0.077 0.494 0.833 0.500 CB 0.834 7 residues pruned to eliminate duplicates Z: 8 5.350 1.927 0.189 0.568 0.857 0.714 CB 0.963 9 residues pruned to eliminate duplicates Z: 6 4.332 1.650 0.171 0.392 0.800 0.200 O 1.406 Z: 6 2.919 1.471 0.464 0.223 0.800 0.200 O 1.048 6 residues pruned to eliminate duplicates Z: 7 3.846 1.588 0.915 0.243 0.667 0.500 CB 1.043 Z: 7 7.257 1.532 0.957 0.391 1.000 0.333 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 4.307 1.671 -0.178 0.441 1.000 0.500 C 1.361 Z: 8 5.911 1.938 0.225 0.441 0.857 0.571 CB 1.167 8 residues pruned to eliminate duplicates Z: 7 7.947 1.824 0.165 0.817 1.000 0.833 CB 1.159 7 residues pruned to eliminate duplicates Z: 8 7.275 1.711 0.457 0.841 1.000 1.000 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 10.215 1.885 0.772 0.739 1.000 1.000 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 9.730 1.779 0.446 0.716 1.000 0.833 CB 1.270 7 residues pruned to eliminate duplicates Z: 8 8.002 1.848 0.268 0.542 1.000 1.000 CB 1.239 8 residues pruned to eliminate duplicates Z: 7 8.434 1.898 0.131 0.638 1.000 0.333 CB 1.410 Z: 7 10.992 1.983 0.657 0.861 1.000 0.667 CB 1.003 7 residues pruned to eliminate duplicates Z: 8 10.867 1.969 0.678 0.891 1.000 0.857 CB 0.894 8 residues pruned to eliminate duplicates Z: 6 13.304 2.138 0.842 0.861 1.000 0.800 CB 1.110 6 residues pruned to eliminate duplicates Z: 6 12.554 2.145 0.559 0.882 1.000 1.000 CB 1.215 6 residues pruned to eliminate duplicates Z: 8 7.884 2.098 0.363 0.626 0.857 0.571 CB 1.080 6 residues pruned to eliminate duplicates Z: 9 9.041 1.931 0.550 0.602 0.875 0.500 CB 1.107 9 residues pruned to eliminate duplicates Z: 10 6.686 1.783 0.847 0.447 0.889 0.444 CB 0.804 7 residues pruned to eliminate duplicates Z: 7 4.730 1.548 0.235 0.515 0.833 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 9 6.629 1.964 0.070 0.539 0.750 0.250 CB 1.432 9 residues pruned to eliminate duplicates Z: 9 4.662 1.903 0.058 0.334 0.750 0.250 CB 1.309 9 residues pruned to eliminate duplicates Z: 8 6.979 2.035 0.096 0.393 0.857 0.143 CB 1.544 8 residues pruned to eliminate duplicates Z: 8 4.598 1.805 0.383 0.384 0.571 0.143 CB 1.378 Z: 10 6.872 1.883 0.013 0.708 0.889 0.667 CB 1.118 Z: 9 6.520 1.928 0.310 0.601 0.875 0.625 N 0.948 10 residues pruned to eliminate duplicates Z: 10 7.871 1.950 0.225 0.679 0.889 0.333 CB 1.048 10 residues pruned to eliminate duplicates 6 1.754 2.204 -0.179 0.382 0.600 0.200 N 0.819 ? Z: 12 6.078 1.849 0.356 0.457 0.818 0.364 N 0.934 6 residues pruned to eliminate duplicates Z: 10 14.923 2.157 0.769 0.573 0.778 0.444 CB 1.561 15 residues pruned to eliminate duplicates Z: 10 13.866 2.090 0.857 0.553 0.778 0.333 N 1.453 10 residues pruned to eliminate duplicates Z: 7 7.705 2.217 0.574 0.492 0.667 0.167 CB 1.364 7 residues pruned to eliminate duplicates Z: 12 5.293 1.830 0.228 0.305 0.818 0.545 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 3.838 1.524 0.349 0.343 0.833 0.167 O 1.084 7 residues pruned to eliminate duplicates Z: 13 5.273 1.775 0.313 0.323 0.750 0.583 CB 1.058 12 residues pruned to eliminate duplicates Z: 9 11.724 2.054 0.402 0.456 1.000 0.750 CB 1.506 13 residues pruned to eliminate duplicates Z: 9 21.643 2.213 0.677 0.782 0.875 0.875 CB 1.838 8 residues pruned to eliminate duplicates Z: 14 23.300 2.089 0.697 0.849 1.000 0.769 CB 1.352 14 residues pruned to eliminate duplicates Z: 13 22.415 2.100 0.711 0.847 0.917 0.583 CB 1.459 13 residues pruned to eliminate duplicates Z: 11 13.749 2.093 0.709 0.717 0.700 0.300 N 1.427 11 residues pruned to eliminate duplicates Z: 14 21.873 2.113 0.735 0.772 0.923 0.615 CB 1.409 14 residues pruned to eliminate duplicates Z: 13 29.622 2.246 0.752 0.878 1.000 0.833 CB 1.577 14 residues pruned to eliminate duplicates Z: 15 24.749 2.040 0.600 0.841 1.000 0.857 CB 1.511 15 residues pruned to eliminate duplicates Z: 13 30.313 2.210 0.770 0.906 1.000 0.833 CB 1.591 13 residues pruned to eliminate duplicates Z: 9 19.812 1.993 0.813 0.825 1.000 0.625 CB 1.463 9 residues pruned to eliminate duplicates Z: 11 6.219 1.938 0.623 0.573 0.600 0.500 CB 0.971 11 residues pruned to eliminate duplicates Z: 7 9.249 1.990 0.884 0.620 0.833 0.500 CB 1.079 7 residues pruned to eliminate duplicates Z: 8 5.525 1.796 0.530 0.559 0.571 0.429 N 1.255 8 residues pruned to eliminate duplicates Z: 7 10.328 2.053 0.526 0.632 0.833 0.167 CB 1.427 7 residues pruned to eliminate duplicates Z: 16 9.570 1.784 0.479 0.502 0.867 0.533 CB 1.079 12 residues pruned to eliminate duplicates Z: 13 17.494 1.971 0.479 0.782 1.000 0.417 CB 1.351 16 residues pruned to eliminate duplicates Z: 11 10.110 1.834 0.342 0.745 0.800 0.500 CB 1.305 11 residues pruned to eliminate duplicates Z: 12 7.444 1.940 0.503 0.487 0.636 0.455 CB 1.226 12 residues pruned to eliminate duplicates Z: 11 11.596 2.006 0.514 0.749 0.900 0.500 CB 1.074 11 residues pruned to eliminate duplicates Z: 6 4.381 2.001 0.377 0.690 0.800 0.400 CB 0.747 6 residues pruned to eliminate duplicates Z: 8 5.691 2.113 0.283 0.558 0.714 0.429 CB 1.050 8 residues pruned to eliminate duplicates Z: 7 6.015 1.974 0.374 0.473 0.833 0.833 CB 1.116 7 residues pruned to eliminate duplicates Z: 8 8.239 1.942 0.429 0.516 0.857 0.571 CB 1.288 8 residues pruned to eliminate duplicates Z: 9 3.946 1.842 0.106 0.180 0.750 0.250 N 1.343 9 residues pruned to eliminate duplicates Z: 7 7.190 2.165 0.218 0.267 0.833 0.167 CB 1.740 8 residues pruned to eliminate duplicates Z: 8 7.878 1.942 0.258 0.422 1.000 0.429 CB 1.322 8 residues pruned to eliminate duplicates Z: 11 4.923 1.810 0.071 0.262 0.800 0.300 N 1.317 11 residues pruned to eliminate duplicates Z: 6 2.771 1.715 0.654 0.100 0.600 0.400 CB 1.213 6 residues pruned to eliminate duplicates Z: 9 6.799 1.748 0.186 0.416 1.000 0.375 N 1.266 9 residues pruned to eliminate duplicates Z: 8 4.469 1.919 0.305 0.444 0.714 0.429 CB 1.000 8 residues pruned to eliminate duplicates Z: 7 6.061 1.885 0.402 0.612 0.667 0.667 CB 1.263 6 residues pruned to eliminate duplicates Z: 6 2.649 1.609 0.518 0.288 0.800 0.400 O 0.770 5 residues pruned to eliminate duplicates Z: 13 16.780 2.304 0.202 0.799 1.000 0.667 CB 1.347 22 residues pruned to eliminate duplicates Z: 14 15.095 2.088 0.464 0.673 0.923 0.769 CB 1.265 14 residues pruned to eliminate duplicates Z: 18 14.096 2.229 0.218 0.596 0.824 0.529 CB 1.396 13 residues pruned to eliminate duplicates Z: 11 14.037 2.243 0.364 0.776 0.900 0.700 CB 1.263 11 residues pruned to eliminate duplicates Z: 12 19.086 2.376 0.441 0.722 1.000 0.727 CB 1.375 12 residues pruned to eliminate duplicates Z: 13 10.407 2.396 0.128 0.576 0.833 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 11 14.271 2.178 0.690 0.572 0.800 0.600 CB 1.430 11 residues pruned to eliminate duplicates Z: 15 13.374 2.245 0.390 0.678 0.857 0.643 CB 1.135 15 residues pruned to eliminate duplicates Z: 16 18.514 2.205 0.444 0.696 0.933 0.667 CB 1.345 18 residues pruned to eliminate duplicates Z: 12 24.848 2.194 0.689 0.822 1.000 0.545 CB 1.530 14 residues pruned to eliminate duplicates Z: 13 13.040 2.055 0.401 0.686 0.750 0.583 CB 1.470 13 residues pruned to eliminate duplicates Z: 12 4.463 1.972 0.630 0.390 0.636 0.364 CB 0.739 12 residues pruned to eliminate duplicates Z: 13 4.330 1.573 0.056 0.360 0.833 0.500 CB 1.050 12 residues pruned to eliminate duplicates Z: 6 3.206 1.647 0.175 0.450 0.600 0.400 CB 1.301 6 residues pruned to eliminate duplicates Z: 8 4.436 1.840 0.023 0.328 0.857 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 8 2.737 1.862 -0.133 0.437 0.857 0.429 CB 0.798 8 residues pruned to eliminate duplicates Z: 9 2.883 1.708 0.152 0.273 0.750 0.250 CB 0.894 9 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 6 E: 7 F: 13 G: 7 H: 9 I: 7 J: 6 K: 7 L: 7 M: 8 N: 7 O: 12 P: 10 Q: 9 R: 13 S: 15 T: 6 U: 14 V: 13 CC for partial structure against native data = 13.35 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.724, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 0.723, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.721, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.717, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.714, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.711, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.708, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.706, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2713 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 555 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 10.865 2.059 0.541 0.561 0.750 0.583 CB 1.242 B: 11 8.562 1.820 0.366 0.844 1.000 0.800 CB 0.810 C: 9 10.794 2.153 0.455 0.648 0.750 0.750 CB 1.415 D: 6 3.217 1.664 -0.061 0.732 0.800 0.600 CB 0.934 E: 9 13.157 2.167 0.176 0.793 0.875 0.625 O 1.614 10 residues pruned to eliminate duplicates F: 8 4.131 1.747 0.152 0.378 0.714 0.429 CB 1.238 G: 7 3.660 1.867 0.966 0.384 0.667 0.333 CB 0.691 H: 14 14.994 2.066 0.502 0.775 0.923 0.769 CB 1.139 I: 8 11.899 2.218 0.516 0.681 0.857 0.714 CB 1.321 9 residues pruned to eliminate duplicates J: 7 9.695 1.995 0.801 0.560 0.667 0.667 C 1.559 6 1.483 1.624 0.527 0.514 0.800 0.400 CB 0.329 ? K: 11 12.569 2.054 0.229 0.654 0.900 0.400 CB 1.516 L: 8 7.640 1.872 0.477 0.617 0.714 0.571 CB 1.309 8 1.582 1.829 0.177 0.229 0.571 0.286 CB 0.667 ? M: 6 2.781 1.593 0.626 0.293 0.600 0.400 N 1.008 N: 7 8.237 2.077 0.085 0.637 0.833 0.500 CB 1.576 O: 7 15.613 2.393 0.623 0.615 1.000 0.500 CB 1.472 8 residues pruned to eliminate duplicates P: 9 6.045 1.776 0.079 0.400 0.875 0.375 O 1.416 Q: 6 3.308 1.620 0.474 0.435 0.600 0.400 O 1.104 R: 9 6.604 1.692 0.267 0.565 1.000 0.625 CB 1.022 S: 9 3.151 1.812 -0.116 0.430 0.875 0.625 CB 0.855 T: 6 3.103 1.841 -0.006 0.395 0.800 0.600 CB 1.059 5 residues pruned to eliminate duplicates U: 8 11.453 2.158 0.784 0.463 0.857 0.571 CB 1.362 V: 11 7.133 1.947 0.151 0.470 0.800 0.600 CB 1.297 11 residues pruned to eliminate duplicates 6 1.272 2.039 -0.132 0.300 0.400 0.400 CB 1.005 ? W: 15 20.987 1.949 0.553 0.889 1.000 0.857 CB 1.334 14 residues pruned to eliminate duplicates X: 8 2.530 1.784 0.266 0.213 0.714 0.429 CB 0.831 Y: 9 5.201 2.042 0.111 0.327 0.625 0.375 CB 1.569 Z: 6 4.915 2.406 0.345 0.296 0.800 0.800 CB 1.067 Z: 6 5.059 1.650 0.312 0.570 0.800 0.600 CB 1.221 Z: 9 6.815 2.026 0.422 0.530 0.875 0.625 CB 0.928 6 residues pruned to eliminate duplicates Z: 7 9.339 2.015 0.555 0.814 0.833 0.667 CB 1.111 Z: 7 4.631 1.996 -0.006 0.542 0.667 0.500 CB 1.370 7 residues pruned to eliminate duplicates Z: 10 3.392 1.871 -0.031 0.251 0.667 0.333 CB 1.245 Z: 8 7.007 2.051 0.114 0.500 0.857 0.429 CB 1.352 Z: 11 20.176 2.274 0.447 0.872 1.000 0.900 CB 1.414 11 residues pruned to eliminate duplicates Z: 10 6.358 1.858 0.559 0.541 0.667 0.444 CB 1.054 Z: 9 11.887 2.119 0.093 0.688 1.000 0.750 CB 1.527 10 residues pruned to eliminate duplicates Z: 7 3.859 1.643 0.112 0.545 0.833 0.500 CB 0.991 Z: 8 7.667 1.595 0.453 0.821 1.000 0.857 CB 0.946 Z: 6 3.976 1.718 0.266 0.353 0.600 0.600 CB 1.598 Z: 6 5.317 1.917 0.104 0.418 0.800 0.200 CB 1.530 Z: 6 8.371 1.757 0.971 0.808 1.000 0.800 CB 0.827 Z: 7 6.144 1.846 0.188 0.523 0.833 0.667 CB 1.342 Z: 8 2.761 1.460 0.662 0.248 0.714 0.429 N 0.805 Z: 12 5.988 1.840 0.440 0.557 0.636 0.364 CB 1.014 7 residues pruned to eliminate duplicates Z: 9 10.050 1.907 0.701 0.337 0.875 0.375 CB 1.495 9 residues pruned to eliminate duplicates Z: 9 7.136 1.792 0.448 0.757 0.750 0.500 CB 1.031 8 residues pruned to eliminate duplicates Z: 6 6.618 1.663 1.107 0.678 0.600 0.600 CB 1.195 Z: 7 2.459 1.804 -0.130 0.367 0.833 0.500 CB 0.885 8 residues pruned to eliminate duplicates Z: 8 6.018 1.864 0.777 0.664 0.714 0.429 CB 0.826 8 residues pruned to eliminate duplicates Z: 6 4.044 1.327 0.490 0.648 0.800 0.600 C 0.996 Z: 8 6.391 1.594 0.490 0.480 1.000 0.429 CB 1.038 8 residues pruned to eliminate duplicates Z: 13 5.774 2.068 0.170 0.273 0.750 0.500 CB 1.189 12 residues pruned to eliminate duplicates Z: 13 4.566 1.726 0.295 0.299 0.667 0.500 CB 1.107 6 1.666 1.371 0.114 0.427 0.800 0.800 CB 0.658 ? Z: 9 4.251 1.679 0.252 0.299 0.750 0.375 CB 1.194 Z: 6 2.958 1.977 0.299 0.279 0.800 0.200 CB 0.827 6 residues pruned to eliminate duplicates Z: 9 3.060 1.327 0.500 0.298 0.625 0.250 CB 1.089 Z: 6 5.048 1.520 0.521 0.416 0.800 0.800 O 1.332 Z: 8 7.191 1.665 0.151 0.807 1.000 0.714 CB 1.085 8 residues pruned to eliminate duplicates Z: 6 4.840 1.302 0.528 0.717 1.000 0.600 N 0.894 Z: 7 6.325 1.461 0.803 0.738 0.833 0.667 CB 0.950 Z: 8 7.258 1.744 0.184 0.788 0.857 0.714 CB 1.204 7 residues pruned to eliminate duplicates Z: 7 6.334 1.971 0.508 0.460 0.667 0.333 N 1.359 7 residues pruned to eliminate duplicates Z: 7 5.999 2.192 -0.048 0.661 1.000 0.333 CB 1.011 6 residues pruned to eliminate duplicates Z: 7 2.542 1.260 0.537 0.314 0.667 0.167 CA 0.988 7 1.775 1.275 0.287 0.498 0.833 0.667 CB 0.531 ? Z: 6 4.342 1.843 0.383 0.486 0.800 0.600 CB 0.966 Z: 7 3.645 1.434 0.546 0.498 0.667 0.333 CB 1.009 Z: 11 10.779 1.945 0.361 0.537 0.900 0.400 CB 1.379 11 residues pruned to eliminate duplicates Z: 6 2.239 1.566 0.603 0.328 0.600 0.400 CB 0.804 6 1.990 1.416 0.268 0.325 0.600 0.400 N 1.002 ? 6 1.853 1.824 0.872 0.223 0.600 0.400 CB 0.560 ? Z: 6 2.709 1.915 0.035 0.182 0.600 0.400 CA 1.493 Z: 7 2.084 1.355 0.440 0.300 1.000 0.500 CB 0.545 Z: 8 5.326 2.270 0.183 0.220 0.714 0.429 CB 1.457 8 residues pruned to eliminate duplicates Z: 9 8.375 1.943 0.316 0.449 0.750 0.625 N 1.628 9 residues pruned to eliminate duplicates 7 1.725 1.559 0.239 0.367 0.833 0.667 CB 0.504 ? Z: 9 6.139 1.688 0.500 0.369 0.750 0.375 N 1.315 4 residues pruned to eliminate duplicates 6 1.707 1.250 0.337 0.286 0.600 0.400 CB 0.968 ? Z: 8 2.453 1.341 0.144 0.590 1.000 0.429 CB 0.554 Z: 6 2.069 1.446 0.149 0.300 0.600 0.400 C 1.161 6 1.044 1.212 0.168 0.244 0.800 0.200 CB 0.554 ? Z: 6 3.813 1.401 0.310 0.538 1.000 0.400 N 0.896 Z: 8 3.884 1.972 0.138 0.432 0.857 0.571 CB 0.819 Z: 6 2.299 1.531 0.795 0.411 0.400 0.400 CB 1.027 Z: 12 6.700 1.762 0.612 0.315 0.636 0.364 CB 1.372 Z: 6 3.924 1.656 0.411 0.293 0.800 0.800 CB 1.185 Z: 6 2.208 1.331 0.384 0.454 0.800 0.600 N 0.703 Z: 7 4.917 1.767 0.673 0.314 0.833 0.500 CB 1.002 Z: 6 4.449 1.891 0.618 0.287 0.600 0.600 O 1.376 4 residues pruned to eliminate duplicates Z: 8 2.252 1.229 0.539 0.331 0.571 0.429 O 0.948 Z: 9 5.562 1.889 0.412 0.360 0.625 0.250 CB 1.371 Z: 6 2.499 1.478 0.164 0.357 0.600 0.400 CB 1.265 Z: 6 3.102 1.527 0.134 0.452 0.800 0.400 CB 1.052 Z: 6 2.619 1.249 0.800 0.621 0.800 0.600 CA 0.581 Z: 6 2.850 1.876 0.202 0.119 0.600 0.200 CB 1.523 Z: 6 7.423 1.840 0.424 0.553 0.800 0.600 CB 1.504 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 17.772 2.147 0.488 0.787 1.000 0.875 CB 1.529 10 residues pruned to eliminate duplicates Z: 6 6.986 1.716 0.919 0.308 1.000 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 10 12.298 2.170 0.209 0.681 0.889 0.667 CB 1.489 10 residues pruned to eliminate duplicates Z: 9 10.806 2.073 0.369 0.581 0.750 0.625 CB 1.660 9 residues pruned to eliminate duplicates Z: 8 14.691 2.257 0.340 0.758 0.857 0.857 CB 1.702 8 residues pruned to eliminate duplicates Z: 9 15.013 2.249 0.344 0.703 0.875 0.625 CB 1.668 11 residues pruned to eliminate duplicates Z: 6 5.482 1.784 0.165 0.391 1.000 0.800 CB 1.323 Z: 6 5.524 1.537 0.749 0.490 0.800 0.400 CB 1.161 Z: 6 4.657 1.871 0.587 0.601 0.800 0.600 CB 0.796 Z: 6 3.228 1.461 0.828 0.462 0.600 0.200 CB 0.936 Z: 8 6.407 1.381 0.690 0.766 0.857 0.714 CB 0.957 Z: 6 5.317 1.634 0.778 0.791 0.800 0.400 CB 0.793 6 residues pruned to eliminate duplicates Z: 6 3.615 1.641 0.648 0.471 0.600 0.400 CB 1.026 5 residues pruned to eliminate duplicates Z: 7 3.071 1.776 0.122 0.278 0.667 0.333 O 1.214 Z: 6 3.132 1.666 0.533 0.238 0.600 0.600 CB 1.238 Z: 8 6.632 1.995 0.236 0.422 0.857 0.571 CB 1.286 15 residues pruned to eliminate duplicates Z: 7 8.698 1.805 0.419 0.687 1.000 0.667 CB 1.168 8 residues pruned to eliminate duplicates Z: 9 7.029 1.577 0.370 0.817 1.000 0.750 CB 0.873 9 residues pruned to eliminate duplicates Z: 8 8.149 1.736 0.437 0.531 1.000 0.714 CB 1.198 8 residues pruned to eliminate duplicates Z: 7 11.560 1.860 0.588 0.711 1.000 0.667 CB 1.320 7 residues pruned to eliminate duplicates Z: 8 7.047 1.689 0.237 0.767 1.000 0.714 CB 1.006 8 residues pruned to eliminate duplicates Z: 9 3.994 1.663 0.303 0.411 0.625 0.125 CB 1.145 9 residues pruned to eliminate duplicates Z: 10 7.350 1.968 0.314 0.474 0.889 0.333 CB 1.094 8 residues pruned to eliminate duplicates Z: 7 14.144 2.099 0.560 0.848 1.000 0.833 CB 1.308 9 residues pruned to eliminate duplicates Z: 6 9.034 2.080 0.306 0.832 1.000 0.800 CB 1.117 6 residues pruned to eliminate duplicates Z: 10 8.786 2.030 0.109 0.586 0.889 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 7 9.850 2.046 0.700 0.716 0.833 0.667 CB 1.140 8 residues pruned to eliminate duplicates Z: 9 8.635 2.095 0.225 0.552 0.875 0.625 CB 1.293 9 residues pruned to eliminate duplicates Z: 15 6.746 1.804 0.429 0.386 0.786 0.500 CB 1.004 15 residues pruned to eliminate duplicates Z: 8 5.570 1.662 0.547 0.470 0.714 0.429 N 1.182 Z: 10 9.125 1.972 0.364 0.489 0.778 0.444 N 1.470 7 residues pruned to eliminate duplicates Z: 7 5.856 1.934 0.292 0.564 0.667 0.333 N 1.349 7 residues pruned to eliminate duplicates Z: 11 2.714 1.848 0.225 0.236 0.500 0.100 CB 1.030 11 residues pruned to eliminate duplicates Z: 6 2.539 1.992 0.129 0.334 0.600 0.000 CB 1.010 6 residues pruned to eliminate duplicates Z: 9 6.986 2.022 0.597 0.350 0.625 0.000 CB 1.441 9 residues pruned to eliminate duplicates Z: 6 6.600 1.834 0.475 0.479 0.800 0.600 O 1.393 6 residues pruned to eliminate duplicates Z: 6 2.999 1.504 -0.026 0.423 1.000 0.600 CB 0.991 Z: 8 5.095 1.805 0.126 0.417 0.714 0.286 CB 1.447 4 residues pruned to eliminate duplicates Z: 9 14.872 2.317 0.010 0.845 1.000 0.875 CB 1.670 10 residues pruned to eliminate duplicates Z: 16 23.629 1.891 0.618 0.858 1.000 0.733 CB 1.469 16 residues pruned to eliminate duplicates Z: 9 7.291 2.093 0.219 0.633 0.875 0.500 CB 1.019 9 residues pruned to eliminate duplicates Z: 17 21.020 1.967 0.576 0.758 0.938 0.688 CB 1.438 17 residues pruned to eliminate duplicates Z: 10 16.291 2.236 0.411 0.551 1.000 0.444 N 1.638 10 residues pruned to eliminate duplicates Z: 14 21.644 2.033 0.634 0.770 1.000 0.615 CB 1.423 14 residues pruned to eliminate duplicates Z: 13 27.609 2.210 0.691 0.871 1.000 0.750 CB 1.555 13 residues pruned to eliminate duplicates Z: 12 24.976 2.196 0.573 0.867 1.000 0.727 CB 1.595 13 residues pruned to eliminate duplicates Z: 10 21.440 1.979 1.056 0.724 1.000 0.556 CB 1.435 10 residues pruned to eliminate duplicates Z: 11 17.557 2.200 0.629 0.765 0.800 0.500 CB 1.531 11 residues pruned to eliminate duplicates Z: 8 9.759 2.096 0.991 0.325 0.857 0.429 CB 1.249 8 residues pruned to eliminate duplicates Z: 12 12.867 1.950 0.473 0.522 0.909 0.455 N 1.453 10 residues pruned to eliminate duplicates Z: 16 13.966 1.883 0.425 0.778 0.933 0.533 CB 1.126 15 residues pruned to eliminate duplicates Z: 15 16.237 1.883 0.369 0.771 1.000 0.571 O 1.325 15 residues pruned to eliminate duplicates Z: 14 15.141 1.981 0.445 0.843 0.846 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 16 11.552 1.875 0.407 0.762 0.867 0.533 CB 1.033 16 residues pruned to eliminate duplicates Z: 16 12.354 1.929 0.263 0.789 0.867 0.667 CB 1.172 15 residues pruned to eliminate duplicates Z: 15 15.856 2.002 0.304 0.849 0.929 0.500 CB 1.296 16 residues pruned to eliminate duplicates Z: 17 13.727 1.782 0.498 0.798 0.875 0.500 CB 1.131 17 residues pruned to eliminate duplicates Z: 10 5.994 1.792 0.539 0.537 0.556 0.333 CB 1.258 10 residues pruned to eliminate duplicates Z: 11 8.445 2.099 0.512 0.530 0.700 0.300 CB 1.167 11 residues pruned to eliminate duplicates Z: 10 6.295 1.785 0.196 0.532 0.889 0.222 CB 1.072 10 residues pruned to eliminate duplicates Z: 8 6.280 1.872 0.745 0.592 0.714 0.286 CB 0.932 8 residues pruned to eliminate duplicates Z: 11 12.958 2.069 0.918 0.521 0.800 0.300 CB 1.264 11 residues pruned to eliminate duplicates Z: 9 9.476 1.431 0.770 0.708 1.000 0.625 N 1.095 11 residues pruned to eliminate duplicates Z: 6 8.377 1.597 0.442 0.792 1.000 0.800 N 1.259 6 residues pruned to eliminate duplicates Z: 7 9.718 1.787 0.568 0.593 0.833 0.333 O 1.555 7 residues pruned to eliminate duplicates Z: 8 5.345 1.761 0.658 0.202 0.714 0.286 CB 1.381 9 residues pruned to eliminate duplicates Z: 15 19.430 2.072 0.845 0.687 0.929 0.643 CB 1.231 13 residues pruned to eliminate duplicates Z: 12 20.187 2.326 0.467 0.784 1.000 0.818 CB 1.389 12 residues pruned to eliminate duplicates Z: 11 11.083 2.486 0.369 0.591 0.700 0.500 CB 1.348 11 residues pruned to eliminate duplicates Z: 12 10.410 2.422 0.232 0.530 0.727 0.364 CB 1.404 9 residues pruned to eliminate duplicates Z: 12 19.963 2.196 0.616 0.631 0.909 0.545 CB 1.650 15 residues pruned to eliminate duplicates Z: 12 20.082 2.103 0.558 0.786 1.000 0.727 CB 1.436 14 residues pruned to eliminate duplicates Z: 9 17.199 2.288 0.527 0.790 0.875 0.500 CB 1.542 9 residues pruned to eliminate duplicates Z: 17 12.199 2.069 0.551 0.453 0.750 0.375 CB 1.329 17 residues pruned to eliminate duplicates Z: 17 16.807 2.084 0.465 0.614 0.938 0.562 CB 1.318 17 residues pruned to eliminate duplicates Z: 17 17.625 2.030 0.637 0.621 0.875 0.375 CB 1.352 15 residues pruned to eliminate duplicates Z: 14 14.335 1.848 0.698 0.678 0.769 0.538 CB 1.399 14 residues pruned to eliminate duplicates Z: 10 3.861 1.749 0.268 0.219 0.667 0.222 CB 1.210 9 residues pruned to eliminate duplicates Z: 6 2.774 1.534 0.505 0.401 0.800 0.200 CB 0.746 7 residues pruned to eliminate duplicates 6 1.810 1.311 0.164 0.549 0.800 0.400 CB 0.632 ? 192 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 6 D: 6 E: 6 F: 6 G: 6 H: 7 I: 6 J: 9 K: 6 L: 7 M: 8 N: 6 O: 10 P: 13 Q: 14 R: 8 S: 13 T: 14 U: 16 V: 9 CC for partial structure against native data = 11.94 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.659, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.709, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.709, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.706, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.704, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.701, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.698, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2715 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 556 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 17.476 1.931 0.791 0.714 0.833 0.583 CB 1.442 B: 12 23.153 2.111 0.558 0.830 1.000 0.818 CB 1.597 C: 10 14.082 2.037 0.865 0.799 0.889 0.778 CB 1.070 10 residues pruned to eliminate duplicates D: 11 18.457 2.051 0.758 0.843 0.800 0.800 CB 1.506 11 residues pruned to eliminate duplicates E: 8 2.889 2.115 0.160 0.844 1.000 1.000 CB 0.331 F: 10 24.709 2.175 0.879 0.879 1.000 0.889 CB 1.462 10 residues pruned to eliminate duplicates G: 6 4.048 1.892 0.095 0.398 0.600 0.600 CB 1.622 H: 13 18.014 2.150 0.476 0.806 0.917 0.667 CB 1.368 13 residues pruned to eliminate duplicates I: 6 3.637 1.484 0.341 0.405 0.800 0.400 CB 1.129 J: 9 10.109 2.172 0.822 0.688 0.750 0.500 CB 1.014 9 residues pruned to eliminate duplicates K: 6 3.531 1.547 0.475 0.457 0.800 0.400 CB 0.904 6 residues pruned to eliminate duplicates L: 6 10.696 2.046 0.985 0.664 0.800 0.400 CB 1.264 6 residues pruned to eliminate duplicates M: 6 7.633 2.085 0.302 0.616 0.800 0.400 O 1.408 N: 9 6.645 1.889 0.493 0.455 0.875 0.375 CB 0.997 6 residues pruned to eliminate duplicates O: 10 13.860 2.076 0.276 0.722 1.000 0.889 CB 1.427 P: 10 16.892 2.146 0.501 0.832 1.000 0.556 CB 1.313 10 residues pruned to eliminate duplicates Q: 6 9.256 2.105 0.311 0.461 1.000 0.400 CB 1.560 R: 8 4.437 2.086 -0.101 0.318 0.857 0.571 CB 1.274 S: 10 12.819 1.988 0.532 0.781 1.000 0.778 CB 1.094 T: 9 9.386 2.196 0.350 0.605 0.750 0.500 CB 1.350 9 residues pruned to eliminate duplicates U: 12 9.528 2.138 0.402 0.234 0.909 0.636 CB 1.436 V: 6 2.683 1.859 -0.084 0.530 0.600 0.400 CB 1.140 W: 6 6.386 1.944 0.194 0.437 1.000 0.400 CB 1.312 5 residues pruned to eliminate duplicates X: 11 10.367 1.984 0.490 0.558 1.000 0.600 CB 1.048 11 residues pruned to eliminate duplicates Y: 6 4.467 1.976 0.740 0.461 0.600 0.600 CB 1.007 Z: 7 6.821 1.794 0.446 0.336 1.000 0.500 CB 1.284 Z: 9 4.532 1.297 0.885 0.495 0.750 0.500 CB 0.878 Z: 6 6.192 1.893 0.090 0.728 1.000 1.000 O 1.093 5 residues pruned to eliminate duplicates Z: 8 4.966 1.682 0.609 0.301 0.714 0.429 CB 1.212 8 residues pruned to eliminate duplicates Z: 6 4.669 1.959 0.029 0.441 0.800 0.600 CB 1.376 Z: 11 18.822 2.109 0.664 0.874 1.000 0.800 CB 1.234 11 residues pruned to eliminate duplicates Z: 6 2.685 1.544 0.961 0.517 0.600 0.200 CB 0.650 Z: 15 13.690 1.872 0.443 0.445 0.929 0.571 N 1.545 13 residues pruned to eliminate duplicates Z: 11 13.849 1.744 0.968 0.574 1.000 0.700 CB 1.187 Z: 7 7.151 1.868 0.152 0.707 1.000 0.833 CB 1.124 8 residues pruned to eliminate duplicates Z: 8 5.454 1.659 0.352 0.567 0.857 0.429 CB 1.005 7 residues pruned to eliminate duplicates Z: 9 4.566 1.723 0.406 0.200 0.750 0.625 CB 1.269 Z: 12 8.961 2.066 0.628 0.283 0.727 0.545 CB 1.410 Z: 7 13.078 2.165 0.307 0.738 1.000 0.833 CB 1.524 7 residues pruned to eliminate duplicates Z: 8 7.314 2.267 0.629 0.452 0.714 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 7 6.897 1.355 0.693 0.835 0.833 0.667 O 1.103 Z: 9 12.767 2.307 0.032 0.814 0.875 0.875 CB 1.650 9 residues pruned to eliminate duplicates Z: 9 4.088 1.580 0.060 0.416 0.875 0.500 CB 1.077 Z: 8 5.778 1.853 0.155 0.502 0.857 0.714 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 19.124 2.316 0.634 0.807 1.000 0.857 CB 1.461 8 residues pruned to eliminate duplicates Z: 7 3.232 1.704 0.144 0.583 0.500 0.167 O 1.249 Z: 12 14.356 1.932 0.861 0.895 0.727 0.455 CB 1.186 13 residues pruned to eliminate duplicates Z: 7 8.835 1.856 0.441 0.774 0.833 0.833 CB 1.270 Z: 8 3.390 1.646 0.457 0.229 0.714 0.571 N 1.026 Z: 8 4.289 1.700 0.998 0.185 0.571 0.429 CB 1.220 Z: 6 6.064 1.889 0.545 0.463 0.800 0.600 N 1.206 Z: 6 4.112 1.710 1.088 0.487 0.600 0.400 CB 0.870 Z: 7 11.437 1.997 0.618 0.816 1.000 0.667 CB 1.098 Z: 7 3.127 1.614 0.575 0.291 0.500 0.333 N 1.269 Z: 6 2.968 1.216 0.178 0.790 1.000 0.800 CB 0.718 Z: 6 3.341 1.593 0.350 0.469 0.800 0.600 CB 0.897 8 1.758 1.626 0.393 0.247 0.571 0.429 CB 0.687 ? Z: 8 6.686 1.964 0.778 0.345 0.571 0.429 CB 1.499 8 residues pruned to eliminate duplicates Z: 10 3.625 1.899 0.781 0.160 0.556 0.333 CB 0.975 Z: 7 5.421 1.549 0.742 0.452 0.667 0.667 C 1.292 Z: 6 3.596 1.142 0.728 0.661 0.800 0.600 CB 0.877 Z: 6 4.319 1.515 0.192 0.555 0.800 0.400 N 1.268 Z: 12 9.247 1.972 0.466 0.332 0.818 0.273 CB 1.417 9 residues pruned to eliminate duplicates Z: 9 6.228 1.891 0.872 0.833 0.750 0.625 CB 0.622 Z: 7 5.567 2.100 0.440 0.344 0.833 0.500 CB 1.068 Z: 10 9.608 2.095 0.206 0.510 0.889 0.556 CB 1.412 10 residues pruned to eliminate duplicates Z: 8 3.805 1.551 0.259 0.449 0.857 0.571 CB 0.905 6 residues pruned to eliminate duplicates Z: 7 5.495 1.798 0.053 0.568 0.833 0.333 CB 1.332 Z: 6 3.579 1.765 0.172 0.477 0.600 0.400 CB 1.320 7 1.582 1.483 0.396 0.338 0.667 0.333 CB 0.559 ? Z: 7 3.922 1.218 0.256 0.706 0.833 0.667 N 1.041 Z: 8 3.454 1.322 0.712 0.212 0.714 0.571 O 1.135 Z: 6 8.264 2.006 0.093 0.465 1.000 0.400 O 1.748 7 residues pruned to eliminate duplicates Z: 7 2.778 1.744 0.124 0.230 0.667 0.500 CB 1.189 Z: 8 2.042 1.509 0.067 0.201 0.714 0.286 CB 0.957 Z: 6 2.487 1.407 0.144 0.280 0.800 0.400 N 1.107 Z: 8 2.361 1.235 0.354 0.231 0.714 0.429 CB 1.021 Z: 6 4.588 1.592 0.894 0.449 0.600 0.400 N 1.196 7 1.328 1.626 -0.018 0.198 0.667 0.500 CB 0.730 ? Z: 11 5.289 1.719 0.436 0.420 0.700 0.400 CB 1.052 Z: 7 3.316 1.366 0.304 0.779 0.833 0.833 CA 0.713 Z: 6 2.119 1.691 0.694 0.292 0.400 0.200 CB 1.045 Z: 6 2.358 1.531 0.410 0.298 0.600 0.400 CB 1.021 Z: 7 2.505 1.578 0.169 0.632 0.833 0.333 CB 0.588 Z: 10 5.101 1.916 0.065 0.599 0.778 0.444 CB 0.975 Z: 8 7.470 1.853 0.331 0.540 0.857 0.571 CB 1.284 8 residues pruned to eliminate duplicates 6 1.420 1.067 0.324 0.533 0.800 0.400 O 0.544 ? Z: 11 2.683 1.440 0.443 0.170 0.600 0.200 N 1.015 6 1.801 1.253 0.239 0.357 0.600 0.400 CB 1.010 ? Z: 6 4.895 1.216 1.191 0.600 1.000 0.800 O 0.747 Z: 10 3.582 1.591 0.233 0.147 0.778 0.556 CB 1.208 Z: 6 2.331 1.514 0.478 0.196 0.600 0.600 CB 1.116 Z: 6 8.562 2.194 0.321 0.824 1.000 0.800 CB 0.998 Z: 7 3.035 1.713 0.055 0.260 0.667 0.500 CB 1.354 Z: 9 7.798 1.617 1.284 0.587 0.625 0.375 CB 1.099 6 1.668 1.519 0.076 0.392 0.800 0.600 CB 0.640 ? Z: 7 3.854 1.291 0.355 0.413 1.000 0.500 C 0.986 Z: 7 3.179 1.921 0.300 0.387 0.833 0.500 CB 0.703 Z: 6 3.446 1.679 0.339 0.605 0.800 0.400 CB 0.775 Z: 7 2.564 1.343 0.500 0.334 0.667 0.333 CB 0.934 Z: 7 3.350 1.173 0.543 0.609 0.833 0.500 CB 0.817 Z: 11 4.251 1.594 0.335 0.373 0.600 0.200 CB 1.206 6 0.868 1.229 1.033 0.399 0.600 0.600 N 0.288 ? Z: 14 6.528 1.601 0.296 0.337 0.769 0.385 CB 1.355 Z: 10 3.655 1.457 0.393 0.271 0.778 0.444 N 1.001 Z: 9 3.011 1.295 0.583 0.239 0.625 0.250 CB 1.125 6 1.470 1.262 0.138 0.472 0.800 0.400 CB 0.589 ? 6 1.854 1.519 0.433 0.278 0.600 0.200 CB 0.817 ? Z: 7 3.162 1.725 0.224 0.091 0.667 0.167 O 1.554 7 residues pruned to eliminate duplicates Z: 8 9.149 1.809 0.595 0.528 0.857 0.571 CB 1.361 Z: 10 5.009 1.669 0.249 0.372 0.667 0.556 N 1.377 6 residues pruned to eliminate duplicates Z: 6 2.229 1.536 0.376 0.355 0.800 0.400 CB 0.689 Z: 6 2.546 1.263 0.537 0.520 0.800 0.400 CB 0.719 Z: 6 3.376 1.557 0.254 0.166 1.000 0.400 O 1.161 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.016 1.328 -0.047 0.308 1.000 0.600 O 0.882 Z: 7 2.482 1.738 -0.184 0.251 1.000 0.500 CB 0.952 Z: 6 3.969 1.706 0.547 0.223 0.600 0.200 O 1.550 Z: 7 5.243 1.641 0.405 0.385 0.833 0.667 CA 1.258 Z: 6 2.605 1.800 0.190 0.457 0.600 0.400 CB 0.948 Z: 6 5.750 1.769 1.070 0.298 0.600 0.400 O 1.466 7 residues pruned to eliminate duplicates Z: 9 6.451 1.741 0.525 0.520 0.750 0.500 CB 1.122 Z: 6 5.694 2.005 0.439 0.334 0.800 0.600 CB 1.324 8 residues pruned to eliminate duplicates Z: 6 6.632 1.640 0.505 0.646 0.800 0.800 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 3.251 1.772 0.367 0.285 0.667 0.167 CB 1.048 Z: 9 6.381 1.771 0.152 0.644 0.750 0.250 CB 1.289 Z: 10 5.496 1.510 0.307 0.653 0.889 0.667 CB 0.907 10 residues pruned to eliminate duplicates Z: 7 7.493 1.820 0.296 0.656 0.833 0.500 CB 1.346 8 residues pruned to eliminate duplicates Z: 7 5.465 1.654 0.530 0.682 1.000 0.667 CB 0.746 6 residues pruned to eliminate duplicates Z: 9 7.516 1.615 0.518 0.669 0.875 0.625 CB 1.060 9 residues pruned to eliminate duplicates Z: 8 9.435 1.817 0.322 0.700 1.000 0.714 CB 1.237 9 residues pruned to eliminate duplicates Z: 6 12.392 2.125 0.551 0.861 1.000 0.800 CB 1.235 Z: 6 9.488 1.630 1.461 0.603 0.800 0.400 CB 1.198 Z: 6 6.604 1.747 0.950 0.297 0.800 0.200 O 1.360 6 residues pruned to eliminate duplicates Z: 7 10.836 2.301 0.072 0.689 1.000 0.667 CB 1.509 7 residues pruned to eliminate duplicates Z: 8 19.033 2.261 0.730 0.678 0.857 0.714 N 1.822 8 residues pruned to eliminate duplicates Z: 9 18.684 2.266 0.752 0.758 1.000 0.750 CB 1.323 9 residues pruned to eliminate duplicates Z: 10 22.412 2.278 0.804 0.900 1.000 0.556 CB 1.299 10 residues pruned to eliminate duplicates Z: 11 13.318 2.057 0.731 0.425 0.800 0.400 N 1.599 11 residues pruned to eliminate duplicates Z: 12 21.185 2.263 0.549 0.773 0.818 0.636 CB 1.749 12 residues pruned to eliminate duplicates Z: 11 16.761 2.279 0.539 0.787 0.800 0.600 CB 1.468 11 residues pruned to eliminate duplicates Z: 12 24.567 2.252 0.816 0.797 0.909 0.818 CB 1.535 12 residues pruned to eliminate duplicates Z: 11 16.552 2.150 0.656 0.571 0.900 0.400 CB 1.526 11 residues pruned to eliminate duplicates Z: 12 13.074 1.946 0.593 0.526 0.909 0.364 CB 1.364 12 residues pruned to eliminate duplicates Z: 6 5.873 2.203 0.412 0.392 0.800 0.200 N 1.184 Z: 9 7.352 2.054 0.251 0.545 0.625 0.250 O 1.548 Z: 8 10.524 2.018 0.215 0.715 1.000 0.714 CB 1.335 8 residues pruned to eliminate duplicates Z: 9 9.370 1.835 0.292 0.686 0.875 0.500 CB 1.346 8 residues pruned to eliminate duplicates Z: 8 10.524 1.927 0.768 0.670 0.714 0.571 CB 1.397 8 residues pruned to eliminate duplicates Z: 6 12.321 2.157 0.476 0.715 0.800 0.400 CB 1.781 6 residues pruned to eliminate duplicates Z: 14 11.144 1.882 0.661 0.525 0.846 0.462 CB 1.140 14 residues pruned to eliminate duplicates Z: 15 11.501 1.888 0.843 0.471 0.786 0.571 CB 1.158 11 residues pruned to eliminate duplicates Z: 12 8.938 1.811 0.719 0.703 0.727 0.273 CB 0.989 11 residues pruned to eliminate duplicates Z: 12 15.890 1.982 1.296 0.566 0.727 0.545 CB 1.358 13 residues pruned to eliminate duplicates Z: 7 7.657 1.724 0.893 0.850 0.833 0.333 CB 0.852 7 residues pruned to eliminate duplicates Z: 11 7.540 1.716 0.491 0.393 0.800 0.200 N 1.303 11 residues pruned to eliminate duplicates Z: 6 3.751 1.591 0.267 0.264 0.800 0.400 O 1.361 Z: 7 3.571 1.185 0.595 0.452 0.833 0.333 N 0.972 6 residues pruned to eliminate duplicates Z: 8 24.916 2.482 0.684 0.787 1.000 0.571 CB 1.751 8 residues pruned to eliminate duplicates Z: 11 20.455 2.193 0.575 0.818 1.000 0.800 CB 1.421 13 residues pruned to eliminate duplicates Z: 12 11.609 2.044 0.421 0.706 0.818 0.545 CB 1.221 12 residues pruned to eliminate duplicates Z: 10 11.065 2.407 0.469 0.517 0.667 0.333 CB 1.539 10 residues pruned to eliminate duplicates Z: 11 19.927 2.271 0.719 0.664 1.000 0.600 CB 1.387 12 residues pruned to eliminate duplicates Z: 11 18.627 2.166 0.691 0.723 0.900 0.700 N 1.461 11 residues pruned to eliminate duplicates Z: 13 11.847 2.150 0.396 0.631 0.833 0.500 CB 1.209 13 residues pruned to eliminate duplicates Z: 12 16.400 2.191 0.514 0.714 1.000 0.455 CB 1.227 12 residues pruned to eliminate duplicates Z: 14 16.246 2.115 0.538 0.721 1.000 0.615 CB 1.134 14 residues pruned to eliminate duplicates Z: 6 3.577 1.625 0.804 0.663 1.000 0.400 CB 0.469 Z: 14 11.383 1.999 0.387 0.649 0.923 0.538 CB 1.073 20 residues pruned to eliminate duplicates Z: 6 10.178 2.109 0.285 0.569 1.000 0.600 CB 1.571 6 residues pruned to eliminate duplicates Z: 7 4.909 1.945 0.084 0.477 0.833 0.667 CB 1.167 7 residues pruned to eliminate duplicates Z: 7 5.877 1.941 0.125 0.521 0.833 0.500 CB 1.292 7 residues pruned to eliminate duplicates Z: 12 2.780 1.482 0.540 0.176 0.818 0.182 CB 0.664 7 residues pruned to eliminate duplicates Z: 6 3.544 1.186 0.394 0.433 1.000 0.600 N 1.027 6 residues pruned to eliminate duplicates Z: 7 3.389 1.535 0.293 0.631 0.667 0.500 CB 0.924 Z: 6 2.515 1.644 -0.051 0.424 1.000 0.600 N 0.780 Z: 10 4.813 1.625 0.619 0.472 0.556 0.222 N 1.130 6 residues pruned to eliminate duplicates 7 1.558 1.384 0.828 0.115 0.500 0.000 O 0.817 ? Z: 7 2.153 1.527 0.390 0.456 0.667 0.167 CB 0.650 7 residues pruned to eliminate duplicates Z: 12 4.171 1.567 0.365 0.318 0.727 0.364 CB 0.988 11 residues pruned to eliminate duplicates Z: 6 4.587 1.734 0.002 0.341 1.000 0.400 CB 1.404 Z: 6 3.841 1.793 0.205 0.254 0.800 0.800 O 1.319 6 residues pruned to eliminate duplicates Z: 7 6.332 2.069 0.210 0.391 0.833 0.500 CB 1.392 13 residues pruned to eliminate duplicates Z: 7 6.059 1.976 0.601 0.399 0.833 0.667 CB 1.044 7 residues pruned to eliminate duplicates 179 residues left after pruning, divided into chains as follows: A: 12 B: 10 C: 8 D: 7 E: 9 F: 10 G: 6 H: 8 I: 7 J: 8 K: 6 L: 7 M: 7 N: 7 O: 6 P: 6 Q: 6 R: 8 S: 6 T: 6 U: 10 V: 12 W: 7 CC for partial structure against native data = 12.02 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.641, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.699, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.697, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.695, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.693, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2744 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 554 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 22.407 2.239 0.669 0.870 0.909 0.727 CB 1.452 B: 11 5.269 2.126 0.509 0.665 0.900 0.700 CB 0.495 C: 8 6.306 2.008 0.288 0.372 0.857 0.286 CB 1.233 D: 11 19.241 2.198 0.694 0.711 0.900 0.600 N 1.499 E: 11 8.785 2.132 0.327 0.576 0.600 0.600 CB 1.521 F: 8 5.317 1.845 1.765 0.203 0.429 0.286 O 1.307 G: 10 9.665 2.210 0.334 0.580 0.778 0.667 CB 1.301 12 residues pruned to eliminate duplicates H: 9 18.718 2.459 0.344 0.810 1.000 0.625 CB 1.529 10 residues pruned to eliminate duplicates I: 10 17.403 2.196 0.697 0.782 0.889 0.778 CB 1.366 10 residues pruned to eliminate duplicates J: 6 7.273 1.937 0.583 0.840 1.000 0.800 CB 0.791 K: 15 8.909 1.747 0.291 0.376 0.786 0.214 CB 1.534 L: 8 5.978 1.997 0.320 0.405 0.571 0.571 CB 1.659 M: 11 12.025 2.181 0.292 0.668 0.900 0.500 CB 1.285 N: 7 5.685 1.917 0.624 0.473 0.833 0.500 CB 0.919 O: 7 9.624 1.907 0.323 0.791 1.000 0.500 CB 1.206 P: 8 10.911 2.066 0.397 0.587 0.857 0.429 CB 1.534 8 residues pruned to eliminate duplicates Q: 9 17.451 2.312 0.265 0.867 1.000 0.750 CB 1.543 9 residues pruned to eliminate duplicates R: 8 15.858 2.392 0.495 0.812 1.000 0.857 CB 1.278 10 residues pruned to eliminate duplicates S: 8 2.766 1.759 0.284 0.332 0.429 0.286 O 1.298 T: 10 3.501 1.971 0.013 0.394 0.556 0.556 CB 1.177 10 residues pruned to eliminate duplicates U: 10 8.136 1.556 0.536 0.862 1.000 0.778 CB 0.833 V: 6 6.807 2.063 0.691 0.473 0.800 0.600 N 1.121 W: 7 2.614 1.823 -0.045 0.234 0.667 0.333 CB 1.253 X: 8 9.394 1.426 1.481 0.675 1.000 0.286 CB 0.855 Y: 6 9.148 1.807 0.876 0.531 1.000 0.600 CB 1.171 Z: 6 9.142 2.210 0.731 0.520 0.600 0.400 O 1.746 6 residues pruned to eliminate duplicates Z: 11 11.054 1.835 0.583 0.896 0.800 0.400 N 1.078 Z: 7 7.179 1.481 0.674 0.587 1.000 0.667 CB 1.088 Z: 6 2.602 1.394 0.051 0.661 0.800 0.400 CB 0.855 Z: 11 10.967 1.866 0.467 0.464 0.900 0.300 N 1.460 15 residues pruned to eliminate duplicates Z: 10 5.930 1.613 0.638 0.380 0.778 0.556 N 1.093 Z: 11 13.544 2.234 0.021 0.804 1.000 0.700 CB 1.440 10 residues pruned to eliminate duplicates Z: 8 8.365 1.843 0.604 0.321 0.857 0.286 CB 1.520 Z: 10 11.987 2.069 1.014 0.681 0.667 0.444 CB 1.218 10 residues pruned to eliminate duplicates Z: 7 3.385 1.775 -0.048 0.328 0.833 0.500 O 1.186 Z: 14 11.725 1.903 0.724 0.521 0.769 0.538 CB 1.262 14 residues pruned to eliminate duplicates Z: 6 4.894 1.774 0.655 0.373 0.800 0.400 CB 1.067 Z: 11 8.790 1.908 0.734 0.724 0.700 0.400 CB 0.981 11 residues pruned to eliminate duplicates Z: 6 6.643 2.022 0.137 0.504 1.000 0.600 CB 1.287 Z: 6 4.303 1.759 0.153 0.444 0.800 0.600 CB 1.256 Z: 6 2.201 1.562 0.156 0.375 0.800 0.600 CB 0.778 Z: 7 2.873 1.840 0.012 0.409 0.833 0.833 CB 0.831 Z: 8 4.435 1.867 0.348 0.190 0.714 0.286 N 1.352 Z: 7 3.570 1.816 0.212 0.407 0.833 0.500 CB 0.876 7 residues pruned to eliminate duplicates Z: 6 6.295 1.629 0.879 0.523 0.800 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 4.050 1.412 0.756 0.442 0.800 0.400 CB 0.969 Z: 11 7.994 2.008 0.595 0.152 0.700 0.500 N 1.729 5 residues pruned to eliminate duplicates Z: 14 7.887 1.924 0.083 0.404 0.846 0.385 CB 1.372 9 residues pruned to eliminate duplicates Z: 10 8.734 2.136 0.329 0.469 0.889 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 9 7.069 1.868 0.249 0.652 0.625 0.625 CB 1.488 8 residues pruned to eliminate duplicates Z: 11 4.643 2.020 0.576 0.798 1.000 0.500 CB 0.356 12 residues pruned to eliminate duplicates Z: 6 3.260 1.765 0.195 0.454 0.800 0.600 CB 0.906 Z: 7 4.891 1.804 0.400 0.513 0.667 0.333 O 1.171 Z: 6 3.793 1.620 0.334 0.420 0.800 0.600 CB 1.066 Z: 8 4.543 1.708 0.616 0.157 0.714 0.143 CB 1.324 Z: 10 7.679 1.705 0.530 0.517 0.778 0.333 CB 1.240 Z: 10 3.306 1.613 0.326 0.210 0.667 0.333 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 5.840 1.672 0.049 0.574 1.000 0.600 CB 1.386 Z: 6 6.139 2.208 0.211 0.611 0.800 0.800 CB 1.155 Z: 10 5.650 2.089 0.225 0.428 0.889 0.778 CB 0.892 Z: 6 5.271 1.868 0.325 0.842 0.800 0.600 CB 0.887 7 residues pruned to eliminate duplicates Z: 11 11.751 2.106 0.591 0.437 0.800 0.500 N 1.481 11 residues pruned to eliminate duplicates Z: 10 5.311 2.175 0.483 0.853 0.889 0.556 CB 0.456 11 residues pruned to eliminate duplicates Z: 6 3.547 1.811 0.284 0.312 0.600 0.400 O 1.401 Z: 6 4.192 1.746 0.286 0.371 1.000 0.600 CB 0.958 Z: 6 3.474 1.775 0.169 0.289 0.800 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 11 3.801 1.772 0.098 0.257 0.600 0.300 N 1.360 Z: 6 5.649 1.989 0.041 0.614 0.800 0.600 CB 1.369 6 residues pruned to eliminate duplicates Z: 7 4.725 1.893 0.397 0.247 0.667 0.500 CB 1.466 Z: 9 16.043 2.462 0.512 0.488 0.875 0.500 N 1.761 9 residues pruned to eliminate duplicates Z: 7 2.917 1.658 0.167 0.302 0.667 0.667 CB 1.151 Z: 6 2.412 1.565 0.501 0.295 0.600 0.400 O 0.963 Z: 14 6.561 1.936 0.055 0.488 0.692 0.462 CB 1.302 15 residues pruned to eliminate duplicates Z: 7 4.580 2.116 0.014 0.617 1.000 0.500 CB 0.780 Z: 8 6.603 1.524 0.537 0.475 1.000 0.714 N 1.092 6 residues pruned to eliminate duplicates Z: 8 3.874 1.821 0.927 0.285 0.571 0.286 CB 0.931 Z: 6 2.687 1.603 -0.045 0.309 0.800 0.400 CB 1.213 Z: 8 3.975 1.672 0.262 0.453 0.714 0.571 CB 1.047 8 residues pruned to eliminate duplicates 6 1.792 1.258 0.345 0.432 0.600 0.600 N 0.847 ? Z: 6 2.876 1.806 0.451 0.339 0.600 0.600 CB 0.975 Z: 10 6.161 1.680 0.108 0.537 1.000 0.556 CB 1.064 7 residues pruned to eliminate duplicates Z: 6 5.171 1.520 0.205 0.518 1.000 0.800 O 1.240 Z: 7 5.367 1.281 0.552 0.704 0.833 0.500 CB 1.098 Z: 7 3.105 1.408 0.116 0.249 1.000 0.500 CB 1.077 6 1.450 2.037 0.160 0.100 0.400 0.400 CB 1.144 ? 7 1.706 1.593 0.550 0.083 0.667 0.500 CB 0.725 ? Z: 7 2.829 1.339 0.469 0.364 0.667 0.500 O 1.020 Z: 9 3.986 1.579 0.437 0.216 0.625 0.375 CB 1.387 Z: 15 5.282 1.513 0.542 0.348 0.643 0.429 CB 1.109 Z: 11 30.483 2.464 0.661 0.840 1.000 0.900 CB 1.757 12 residues pruned to eliminate duplicates 6 1.634 1.110 0.694 0.267 0.600 0.400 CA 0.844 ? Z: 6 4.175 1.748 0.112 0.453 0.800 0.600 CB 1.261 Z: 6 2.763 1.410 0.857 0.443 0.800 0.600 CB 0.626 Z: 7 2.816 1.338 0.372 0.437 0.667 0.500 O 1.003 Z: 6 3.418 1.705 0.123 0.439 0.800 0.400 CB 1.063 Z: 6 3.347 1.752 0.231 0.356 0.800 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 7 3.453 1.802 1.226 0.812 0.833 0.667 CB 0.321 Z: 6 4.549 2.115 0.956 0.145 0.600 0.400 CB 1.271 Z: 6 3.137 1.345 0.374 0.640 0.800 0.800 N 0.832 6 1.015 1.303 0.131 0.293 0.800 0.400 CB 0.486 ? 6 1.058 0.892 0.317 0.792 0.600 0.400 O 0.520 ? Z: 6 5.855 1.377 1.080 0.787 1.000 0.800 O 0.711 Z: 11 4.468 1.986 0.350 0.208 0.700 0.300 CB 1.064 Z: 7 6.052 1.781 0.117 0.568 0.833 0.500 CB 1.395 Z: 9 6.326 1.808 0.327 0.583 0.750 0.625 CB 1.148 Z: 9 3.417 1.865 0.203 0.242 0.625 0.250 CB 1.161 9 residues pruned to eliminate duplicates Z: 7 2.784 1.504 0.487 0.297 0.667 0.333 CB 0.957 Z: 14 9.028 1.843 0.334 0.397 0.923 0.385 CB 1.230 14 residues pruned to eliminate duplicates Z: 7 3.743 1.583 0.254 0.482 0.667 0.667 CB 1.176 Z: 9 3.355 1.678 0.638 0.336 0.625 0.500 CB 0.826 8 residues pruned to eliminate duplicates Z: 8 2.198 1.881 -0.115 0.071 0.571 0.143 CB 1.528 Z: 12 7.739 1.789 0.629 0.547 0.727 0.545 CB 1.051 9 residues pruned to eliminate duplicates 6 1.938 1.277 0.064 0.331 0.800 0.400 N 0.960 ? 6 0.830 1.260 0.647 0.299 0.800 0.400 CB 0.280 ? Z: 10 3.774 1.534 0.305 0.247 0.667 0.444 N 1.262 Z: 6 2.217 1.192 0.151 0.401 0.800 0.400 N 1.003 Using tripeptides from previous cycle as seeds Z: 6 11.582 2.413 0.877 0.337 0.800 0.600 CB 1.709 6 residues pruned to eliminate duplicates Z: 14 22.518 2.229 0.377 0.739 1.000 0.769 CB 1.642 13 residues pruned to eliminate duplicates Z: 12 32.749 2.393 0.844 0.870 0.909 0.818 CB 1.797 13 residues pruned to eliminate duplicates Z: 13 21.846 2.236 0.454 0.784 0.917 0.667 CB 1.648 13 residues pruned to eliminate duplicates Z: 10 24.495 2.440 1.078 0.756 0.889 0.333 CB 1.442 10 residues pruned to eliminate duplicates Z: 10 26.745 2.484 0.923 0.850 0.889 0.778 CB 1.555 10 residues pruned to eliminate duplicates Z: 12 23.348 2.334 0.663 0.779 1.000 0.818 CB 1.418 13 residues pruned to eliminate duplicates Z: 12 23.305 2.268 0.631 0.877 0.909 0.818 CB 1.518 12 residues pruned to eliminate duplicates Z: 12 17.244 2.055 0.693 0.728 0.909 0.727 CB 1.339 12 residues pruned to eliminate duplicates Z: 11 31.268 2.474 0.945 0.855 1.000 0.800 CB 1.517 11 residues pruned to eliminate duplicates Z: 12 5.747 1.681 0.162 0.427 0.818 0.455 N 1.170 12 residues pruned to eliminate duplicates Z: 19 8.484 1.888 0.493 0.458 0.833 0.444 CB 0.888 25 residues pruned to eliminate duplicates Z: 8 5.320 1.938 0.140 0.509 0.714 0.429 CB 1.263 8 residues pruned to eliminate duplicates Z: 12 8.897 1.947 0.287 0.561 0.818 0.455 CB 1.234 12 residues pruned to eliminate duplicates Z: 14 7.061 1.916 0.211 0.456 0.692 0.538 CB 1.275 14 residues pruned to eliminate duplicates Z: 17 12.249 1.919 0.476 0.400 0.812 0.312 CB 1.479 17 residues pruned to eliminate duplicates Z: 13 13.851 2.133 0.582 0.428 0.833 0.667 CB 1.532 13 residues pruned to eliminate duplicates Z: 7 5.785 2.221 -0.081 0.530 0.833 0.333 CB 1.348 7 residues pruned to eliminate duplicates Z: 10 4.597 1.728 0.189 0.327 0.889 0.333 CB 1.015 8 residues pruned to eliminate duplicates Z: 6 2.883 2.102 -0.110 0.310 0.800 0.800 CB 1.064 9 residues pruned to eliminate duplicates Z: 6 4.900 1.928 0.674 0.395 0.600 0.200 CB 1.264 6 residues pruned to eliminate duplicates Z: 10 17.327 2.219 0.464 0.711 0.889 0.556 CB 1.652 10 residues pruned to eliminate duplicates Z: 11 12.927 2.110 0.463 0.617 0.800 0.600 CB 1.482 11 residues pruned to eliminate duplicates Z: 12 10.501 2.113 0.410 0.509 0.818 0.364 CB 1.287 12 residues pruned to eliminate duplicates Z: 12 11.122 2.125 0.371 0.563 0.818 0.545 CB 1.323 12 residues pruned to eliminate duplicates Z: 10 14.071 2.213 0.389 0.691 0.889 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 13 12.847 2.035 0.325 0.609 0.917 0.500 CB 1.353 13 residues pruned to eliminate duplicates Z: 7 2.948 1.544 0.406 0.457 0.667 0.333 CB 0.869 7 residues pruned to eliminate duplicates Z: 6 3.844 1.702 0.332 0.571 0.800 0.600 CB 0.885 6 residues pruned to eliminate duplicates Z: 8 4.984 1.522 0.397 0.464 1.000 0.286 CB 0.919 8 residues pruned to eliminate duplicates Z: 8 4.888 1.487 0.388 0.478 1.000 0.286 CB 0.916 Z: 6 3.461 1.634 0.429 0.190 0.800 0.000 O 1.201 6 residues pruned to eliminate duplicates Z: 9 8.371 1.908 0.169 0.375 1.000 0.375 CB 1.517 10 residues pruned to eliminate duplicates 6 1.684 1.396 0.632 0.186 0.400 0.200 O 1.204 ? 6 1.943 1.397 1.244 0.278 0.800 0.200 CB 0.445 ? Z: 7 7.580 1.541 1.077 0.467 0.833 0.167 N 1.200 16 residues pruned to eliminate duplicates Z: 6 2.751 1.554 0.058 0.298 0.800 0.200 N 1.173 6 residues pruned to eliminate duplicates Z: 11 6.337 1.911 0.328 0.322 0.600 0.200 CB 1.600 11 residues pruned to eliminate duplicates Z: 7 4.513 1.622 0.077 0.488 1.000 0.667 CB 1.067 5 residues pruned to eliminate duplicates Z: 9 3.903 1.656 0.279 0.389 0.750 0.375 CB 0.978 9 residues pruned to eliminate duplicates Z: 6 5.041 1.981 0.408 0.375 0.600 0.200 O 1.540 Z: 7 12.086 1.810 0.811 0.767 1.000 0.500 CB 1.188 4 residues pruned to eliminate duplicates Z: 6 4.126 1.751 0.592 0.731 1.000 0.600 CB 0.538 6 residues pruned to eliminate duplicates Z: 8 6.048 1.821 0.242 0.426 0.857 0.429 CB 1.273 Z: 8 9.849 1.793 0.541 0.640 1.000 0.714 CB 1.182 8 residues pruned to eliminate duplicates Z: 8 8.579 1.847 0.278 0.589 1.000 0.714 CB 1.261 8 residues pruned to eliminate duplicates Z: 7 7.546 1.839 0.450 0.785 1.000 1.000 CB 0.899 7 residues pruned to eliminate duplicates Z: 10 6.685 1.806 0.136 0.459 0.889 0.444 CB 1.274 9 residues pruned to eliminate duplicates Z: 10 7.843 1.595 0.427 0.670 1.000 0.667 O 0.982 10 residues pruned to eliminate duplicates Z: 6 14.447 2.306 0.498 0.799 1.000 0.400 CB 1.439 9 residues pruned to eliminate duplicates Z: 7 9.205 1.933 0.673 0.767 0.833 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 7 8.591 1.920 0.832 0.560 0.833 0.333 N 1.130 7 residues pruned to eliminate duplicates Z: 6 15.156 2.180 0.817 0.865 1.000 0.800 CB 1.254 6 residues pruned to eliminate duplicates Z: 11 15.293 2.204 0.395 0.717 0.900 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 10 14.046 2.388 0.357 0.557 0.778 0.444 CB 1.757 10 residues pruned to eliminate duplicates Z: 12 14.824 2.209 0.518 0.583 0.818 0.636 CB 1.505 12 residues pruned to eliminate duplicates Z: 9 19.049 2.513 0.526 0.621 0.875 0.500 CB 1.790 9 residues pruned to eliminate duplicates Z: 9 21.166 2.567 0.598 0.664 0.875 0.500 CB 1.792 9 residues pruned to eliminate duplicates Z: 10 18.343 2.368 0.547 0.631 0.889 0.556 N 1.660 10 residues pruned to eliminate duplicates Z: 10 15.938 2.406 0.564 0.593 0.778 0.667 CB 1.661 10 residues pruned to eliminate duplicates Z: 10 17.470 2.377 0.328 0.648 1.000 0.444 CB 1.606 10 residues pruned to eliminate duplicates 6 0.850 1.749 0.708 0.274 0.800 0.200 CB 0.205 ? Z: 7 3.804 1.594 0.385 0.191 0.833 0.167 CB 1.223 Z: 11 5.673 1.641 0.565 0.583 0.600 0.400 N 1.075 Z: 6 7.663 1.671 0.931 0.717 0.800 0.400 CB 1.091 6 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 8 D: 11 E: 6 F: 6 G: 10 H: 7 I: 6 J: 11 K: 7 L: 7 M: 8 N: 8 O: 6 P: 11 Q: 9 R: 6 S: 6 T: 13 U: 6 CC for partial structure against native data = 12.95 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.721 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.703, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.701, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.693, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.691, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.689, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2815 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 565 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 24.479 2.305 0.785 0.827 0.875 0.500 CB 1.811 B: 12 27.434 2.208 1.003 0.872 1.000 1.000 CB 1.364 9 residues pruned to eliminate duplicates C: 12 8.893 1.778 0.580 0.442 0.818 0.364 CB 1.239 D: 7 13.409 2.233 0.236 0.607 1.000 0.500 CB 1.793 7 residues pruned to eliminate duplicates E: 6 26.026 2.512 0.958 0.887 1.000 1.000 N 1.706 6 residues pruned to eliminate duplicates F: 6 2.467 2.074 0.303 0.568 0.800 0.600 CB 0.478 G: 11 12.661 2.115 0.407 0.802 0.900 0.700 CB 1.148 H: 7 5.903 1.967 0.169 0.525 0.667 0.500 O 1.533 I: 8 6.496 2.400 -0.080 0.698 0.714 0.429 CB 1.299 8 residues pruned to eliminate duplicates J: 10 6.732 1.881 0.581 0.721 0.778 0.556 CB 0.795 6 residues pruned to eliminate duplicates K: 7 9.228 1.733 0.871 0.667 1.000 0.667 CB 0.996 L: 9 23.140 2.264 0.805 0.844 1.000 0.875 CB 1.490 9 residues pruned to eliminate duplicates M: 9 15.069 2.304 0.445 0.704 0.875 0.625 CB 1.518 N: 11 14.550 2.188 0.539 0.711 1.000 0.300 CB 1.128 11 residues pruned to eliminate duplicates O: 10 10.064 2.302 0.176 0.720 0.889 0.333 CB 1.143 10 residues pruned to eliminate duplicates P: 8 8.575 1.956 0.460 0.747 0.857 0.857 CB 1.062 Q: 10 15.941 2.355 0.638 0.605 0.889 0.556 CB 1.403 9 residues pruned to eliminate duplicates R: 9 9.539 1.857 0.480 0.816 1.000 0.750 CB 0.932 8 residues pruned to eliminate duplicates S: 12 9.915 2.064 0.284 0.521 0.818 0.545 CB 1.350 10 residues pruned to eliminate duplicates T: 11 13.205 2.074 0.412 0.689 0.900 0.800 CB 1.332 11 residues pruned to eliminate duplicates U: 10 11.387 2.152 0.170 0.688 0.889 0.556 CB 1.428 V: 9 12.870 1.898 0.693 0.743 1.000 0.625 CB 1.139 10 residues pruned to eliminate duplicates W: 10 8.405 1.798 0.178 0.512 1.000 0.556 CB 1.308 X: 9 4.619 1.612 0.695 0.625 0.625 0.375 CB 0.850 Y: 9 5.214 1.637 0.201 0.611 0.750 0.500 CB 1.125 Z: 10 6.121 1.956 0.064 0.355 0.889 0.444 CB 1.290 Z: 8 6.315 1.949 -0.073 0.647 0.857 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 8 6.692 2.018 0.251 0.346 0.857 0.429 CB 1.382 Z: 7 9.298 2.585 -0.121 0.869 1.000 0.833 CB 1.219 7 residues pruned to eliminate duplicates Z: 8 7.112 1.533 0.819 0.576 0.714 0.429 C 1.255 Z: 7 4.605 2.057 0.012 0.482 0.833 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 6.759 1.972 0.577 0.844 1.000 0.500 CB 0.660 Z: 8 12.417 1.924 0.612 0.644 0.857 0.286 CB 1.543 Z: 8 12.608 1.886 0.638 0.765 1.000 0.571 CB 1.219 6 1.659 1.737 0.196 0.368 0.600 0.400 CB 0.686 ? Z: 11 5.169 1.870 -0.084 0.450 0.700 0.500 CB 1.434 11 residues pruned to eliminate duplicates Z: 7 4.854 2.192 -0.131 0.745 0.833 0.500 CB 1.003 9 residues pruned to eliminate duplicates Z: 7 4.819 1.814 0.378 0.696 0.833 0.667 CB 0.790 Z: 11 10.040 1.779 0.377 0.698 0.800 0.500 N 1.353 15 residues pruned to eliminate duplicates Z: 10 9.000 2.085 0.308 0.518 0.889 0.556 CB 1.216 Z: 6 5.213 2.075 0.961 0.261 0.600 0.400 CB 1.256 Z: 7 9.370 2.239 -0.026 0.827 1.000 0.667 CB 1.322 9 residues pruned to eliminate duplicates Z: 14 11.636 1.837 0.530 0.674 0.846 0.462 CB 1.156 14 residues pruned to eliminate duplicates Z: 8 2.243 1.576 0.156 0.213 0.714 0.429 N 0.914 Z: 6 10.730 2.218 0.266 0.554 1.000 0.800 CB 1.622 12 residues pruned to eliminate duplicates Z: 6 3.801 1.775 0.305 0.691 0.800 0.600 CB 0.770 Z: 10 5.954 1.824 0.665 0.453 0.556 0.333 CB 1.234 10 residues pruned to eliminate duplicates Z: 9 9.534 1.878 0.247 0.570 0.875 0.500 CB 1.537 Z: 6 9.235 1.990 0.371 0.545 1.000 0.600 N 1.449 Z: 7 5.251 1.738 0.761 0.218 0.833 0.333 N 1.172 Z: 7 5.686 1.981 -0.009 0.613 0.833 0.667 CB 1.275 7 residues pruned to eliminate duplicates Z: 7 18.780 2.379 0.531 0.766 0.833 0.833 CB 1.994 7 residues pruned to eliminate duplicates Z: 6 4.538 1.614 1.009 0.435 0.800 0.400 N 0.836 Z: 7 5.128 2.046 0.173 0.290 0.833 0.500 N 1.324 Z: 7 3.279 1.348 0.137 0.377 0.833 0.167 C 1.196 Z: 10 18.114 2.178 0.874 0.828 0.889 0.778 CB 1.253 10 residues pruned to eliminate duplicates Z: 14 20.069 1.854 0.757 0.855 0.923 0.615 N 1.366 14 residues pruned to eliminate duplicates 6 1.608 1.422 0.000 0.297 0.600 0.400 CB 1.058 ? Z: 12 5.868 1.723 0.250 0.321 0.727 0.545 CB 1.376 12 residues pruned to eliminate duplicates Z: 10 4.541 1.765 0.370 0.262 0.778 0.444 N 1.057 Z: 7 2.704 1.765 0.467 0.222 0.667 0.667 CB 0.886 Z: 15 4.667 1.482 0.687 0.226 0.714 0.286 N 0.963 Z: 7 5.444 1.788 0.130 0.406 0.833 0.500 O 1.456 8 residues pruned to eliminate duplicates Z: 6 4.778 1.851 0.144 0.390 0.800 0.400 CB 1.417 7 1.621 1.765 -0.137 0.187 0.667 0.167 CB 0.949 ? Z: 7 4.177 1.641 0.743 0.252 0.667 0.500 CB 1.189 Z: 9 2.946 1.749 0.184 0.260 0.625 0.500 CB 1.059 9 residues pruned to eliminate duplicates Z: 7 3.815 1.569 1.181 0.447 0.667 0.167 CB 0.721 Z: 9 7.314 2.018 0.293 0.420 0.875 0.625 CB 1.231 10 residues pruned to eliminate duplicates Z: 7 7.524 2.122 0.265 0.564 1.000 0.500 CB 1.075 Z: 7 6.702 1.849 0.143 0.502 1.000 0.333 N 1.292 Z: 6 2.157 1.618 -0.121 0.609 0.800 0.800 CB 0.764 Z: 6 3.065 1.683 0.282 0.300 0.800 0.600 O 0.992 Z: 6 4.412 1.911 -0.166 0.460 1.000 0.600 CB 1.288 Z: 9 5.017 1.597 0.247 0.407 0.875 0.375 CB 1.122 Z: 10 4.474 1.632 0.783 0.330 0.667 0.333 N 0.927 Z: 6 4.236 1.605 0.608 0.439 0.600 0.400 O 1.303 Z: 6 3.077 1.428 0.146 0.453 0.800 0.600 CB 1.103 Z: 6 2.537 1.449 0.454 0.300 0.600 0.400 CB 1.123 Z: 6 2.480 1.378 0.458 0.292 0.600 0.400 CB 1.161 Z: 10 6.456 1.824 -0.059 0.566 0.889 0.556 CB 1.323 9 residues pruned to eliminate duplicates Z: 11 10.144 2.069 0.363 0.515 0.800 0.500 CB 1.402 23 residues pruned to eliminate duplicates Z: 6 3.447 1.416 0.113 0.544 0.800 0.600 N 1.171 Z: 6 2.445 1.211 0.177 0.664 1.000 0.200 CB 0.659 Z: 7 8.035 1.842 0.484 0.400 0.833 0.333 O 1.601 Z: 6 5.723 1.371 0.562 0.691 1.000 0.400 CB 1.004 Z: 10 3.495 1.619 0.659 0.471 0.444 0.222 N 1.006 Z: 6 5.195 2.103 -0.074 0.502 1.000 0.800 CB 1.191 6 residues pruned to eliminate duplicates Z: 7 4.841 1.784 0.671 0.361 0.667 0.167 CB 1.155 7 residues pruned to eliminate duplicates 7 1.234 1.709 0.079 0.083 0.667 0.167 CB 0.702 ? Z: 8 18.433 2.473 0.375 0.732 1.000 0.429 CB 1.662 8 residues pruned to eliminate duplicates Z: 6 4.281 1.522 0.577 0.485 1.000 0.800 CB 0.810 Z: 7 2.947 1.085 0.478 0.530 0.833 0.667 CB 0.874 Z: 8 5.002 1.591 0.203 0.330 1.000 0.286 CB 1.190 Z: 8 3.262 1.424 0.890 0.297 0.714 0.286 N 0.804 Z: 9 4.902 1.602 0.465 0.345 0.750 0.500 CB 1.166 Z: 8 5.059 1.658 0.150 0.373 1.000 0.571 CB 1.149 6 0.327 1.907 0.647 0.497 0.800 0.800 CB 0.058 ? 6 1.981 1.733 0.464 0.107 0.600 0.200 O 0.959 ? Z: 8 13.822 2.372 0.540 0.601 0.857 0.286 CB 1.516 8 residues pruned to eliminate duplicates Z: 6 3.608 1.680 0.044 0.319 0.800 0.600 O 1.404 Z: 8 2.224 1.320 0.364 0.412 0.714 0.429 CB 0.716 Z: 10 19.091 2.185 0.476 0.726 0.889 0.889 CB 1.812 19 residues pruned to eliminate duplicates Z: 9 3.710 1.489 0.629 0.459 0.500 0.500 O 1.128 Z: 11 10.793 2.094 0.103 0.713 0.900 0.700 CB 1.354 9 residues pruned to eliminate duplicates Z: 9 7.679 1.695 0.631 0.330 0.875 0.375 O 1.352 Z: 7 5.452 1.867 0.416 0.234 0.833 0.500 CB 1.378 Z: 8 2.026 1.470 0.471 0.375 0.714 0.429 N 0.567 Z: 8 2.118 1.501 0.410 0.201 0.429 0.429 CB 1.260 Z: 6 4.856 1.491 0.630 0.590 0.800 0.400 CA 1.025 Z: 7 3.030 1.136 0.986 0.529 0.833 0.333 O 0.640 Z: 7 2.453 1.251 0.251 0.505 0.667 0.667 O 0.955 8 1.384 1.655 -0.086 0.202 0.571 0.286 CB 0.863 ? Z: 10 2.448 1.393 0.304 0.269 0.556 0.222 CB 1.050 Z: 10 5.382 1.882 -0.092 0.314 0.889 0.333 O 1.450 10 residues pruned to eliminate duplicates Z: 6 2.480 1.605 0.337 0.291 0.800 0.000 CB 0.816 Z: 8 3.221 1.533 0.874 0.221 0.571 0.286 CB 1.029 Z: 8 5.933 1.882 0.247 0.564 1.000 0.714 CB 0.898 8 residues pruned to eliminate duplicates 6 1.891 1.378 0.163 0.595 0.800 0.600 N 0.603 ? Z: 9 3.430 1.898 0.442 0.281 0.500 0.375 CB 1.134 5 residues pruned to eliminate duplicates Z: 13 7.119 1.906 0.498 0.408 0.667 0.500 CB 1.189 13 residues pruned to eliminate duplicates Z: 8 2.086 1.345 0.133 0.395 0.571 0.429 CB 1.012 Z: 6 2.341 1.244 0.521 0.270 0.800 0.600 CB 0.898 Z: 8 4.550 1.582 0.927 0.389 0.714 0.571 CB 0.889 Z: 9 4.192 1.501 0.291 0.256 0.875 0.625 O 1.155 Z: 6 4.579 1.162 0.921 0.756 1.000 0.600 N 0.730 Z: 9 4.345 1.580 0.304 0.326 0.875 0.625 CB 1.032 6 1.894 1.358 0.078 0.353 0.800 0.200 CB 0.849 ? Z: 11 12.176 2.014 0.475 0.510 0.900 0.800 CB 1.426 11 residues pruned to eliminate duplicates Z: 7 2.176 1.510 0.387 0.315 0.500 0.500 CB 1.041 Z: 6 2.302 1.538 0.178 0.233 0.800 0.400 CB 0.968 Z: 10 7.005 1.890 0.264 0.324 0.778 0.222 CB 1.525 9 residues pruned to eliminate duplicates 6 1.609 1.236 0.173 0.424 0.800 0.600 CB 0.671 ? Using tripeptides from previous cycle as seeds Z: 11 16.365 2.365 0.527 0.572 1.000 0.600 CB 1.338 11 residues pruned to eliminate duplicates Z: 9 19.038 2.409 0.417 0.685 1.000 0.750 CB 1.664 9 residues pruned to eliminate duplicates Z: 9 13.951 2.513 0.206 0.665 0.875 0.625 CB 1.597 9 residues pruned to eliminate duplicates Z: 9 8.465 2.523 0.183 0.691 0.625 0.500 CB 1.346 9 residues pruned to eliminate duplicates Z: 9 14.272 2.463 0.257 0.607 1.000 0.625 CB 1.472 9 residues pruned to eliminate duplicates Z: 10 9.814 2.287 0.380 0.589 0.778 0.778 CB 1.223 10 residues pruned to eliminate duplicates Z: 12 13.361 2.179 0.510 0.468 0.909 0.455 CB 1.391 19 residues pruned to eliminate duplicates Z: 12 9.783 2.242 0.204 0.523 0.909 0.545 CB 1.175 12 residues pruned to eliminate duplicates Z: 11 12.412 2.126 0.458 0.587 0.900 0.500 CB 1.294 11 residues pruned to eliminate duplicates Z: 9 8.719 1.843 0.881 0.478 0.750 0.500 CB 1.212 9 residues pruned to eliminate duplicates Z: 10 13.875 2.227 0.187 0.641 1.000 0.444 CB 1.533 10 residues pruned to eliminate duplicates Z: 11 10.828 2.117 0.324 0.584 0.900 0.500 CB 1.252 11 residues pruned to eliminate duplicates Z: 11 14.569 2.021 0.511 0.663 1.000 0.400 CB 1.296 11 residues pruned to eliminate duplicates Z: 17 15.448 1.940 0.499 0.502 0.938 0.312 CB 1.413 10 residues pruned to eliminate duplicates Z: 8 4.611 1.761 0.638 0.429 0.571 0.143 O 1.138 7 residues pruned to eliminate duplicates Z: 11 10.552 1.548 1.014 0.564 1.000 0.500 CB 1.006 10 residues pruned to eliminate duplicates Z: 7 6.254 1.818 0.711 0.522 0.833 0.333 CB 0.964 7 residues pruned to eliminate duplicates Z: 13 8.480 1.659 0.872 0.438 0.833 0.500 CB 1.008 13 residues pruned to eliminate duplicates Z: 6 3.029 1.548 1.182 0.382 0.800 0.200 CB 0.568 6 residues pruned to eliminate duplicates Z: 9 6.382 1.836 0.940 0.566 0.625 0.125 CB 0.951 9 residues pruned to eliminate duplicates Z: 12 5.920 1.907 0.730 0.277 0.545 0.091 CB 1.277 22 residues pruned to eliminate duplicates Z: 15 5.037 1.751 0.305 0.299 0.643 0.143 CB 1.148 15 residues pruned to eliminate duplicates Z: 11 15.213 2.097 0.807 0.866 0.700 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 13 14.510 1.944 0.819 0.825 0.833 0.667 CB 1.073 13 residues pruned to eliminate duplicates Z: 11 14.164 1.944 0.650 0.842 0.900 0.500 CB 1.156 11 residues pruned to eliminate duplicates Z: 11 6.935 2.107 0.431 0.419 0.700 0.500 CB 1.131 11 residues pruned to eliminate duplicates Z: 6 13.788 2.198 0.453 0.833 1.000 1.000 CB 1.448 6 residues pruned to eliminate duplicates Z: 13 7.781 1.875 0.532 0.551 0.583 0.500 CB 1.275 13 residues pruned to eliminate duplicates Z: 7 11.168 2.009 0.226 0.702 1.000 0.833 CB 1.541 7 residues pruned to eliminate duplicates Z: 6 5.710 2.068 0.252 0.331 0.800 0.200 CB 1.484 6 residues pruned to eliminate duplicates Z: 9 4.855 2.007 0.469 0.311 0.625 0.125 CB 1.149 8 residues pruned to eliminate duplicates Z: 6 5.871 1.899 0.165 0.327 1.000 0.600 CB 1.434 6 residues pruned to eliminate duplicates Z: 9 4.335 1.774 0.063 0.517 0.875 0.625 CB 0.913 9 residues pruned to eliminate duplicates Z: 8 3.929 1.781 0.370 0.383 0.571 0.286 N 1.207 Z: 10 7.037 1.907 0.371 0.379 0.778 0.444 CB 1.312 18 residues pruned to eliminate duplicates Z: 8 8.943 1.956 0.500 0.355 1.000 0.429 CB 1.347 9 residues pruned to eliminate duplicates Z: 9 10.179 1.952 0.310 0.506 1.000 0.625 CB 1.399 8 residues pruned to eliminate duplicates Z: 8 3.354 1.397 0.065 0.466 0.857 0.429 CB 1.028 8 residues pruned to eliminate duplicates Z: 11 4.227 1.517 0.205 0.472 0.700 0.500 CB 1.074 11 residues pruned to eliminate duplicates Z: 7 3.981 1.411 0.231 0.454 1.000 0.333 CB 0.981 7 residues pruned to eliminate duplicates Z: 6 3.221 1.409 0.446 0.269 0.800 0.200 CB 1.149 6 residues pruned to eliminate duplicates Z: 6 4.949 1.663 0.401 0.283 1.000 0.200 CB 1.213 6 residues pruned to eliminate duplicates Z: 10 17.773 2.295 0.444 0.815 0.889 0.667 CB 1.530 10 residues pruned to eliminate duplicates Z: 9 19.632 2.397 0.834 0.785 0.875 0.750 CB 1.404 10 residues pruned to eliminate duplicates Z: 8 20.984 2.213 1.083 0.774 0.857 0.714 CB 1.575 8 residues pruned to eliminate duplicates Z: 8 14.519 2.152 0.997 0.729 0.714 0.714 CB 1.455 8 residues pruned to eliminate duplicates Z: 12 17.432 1.938 0.656 0.703 0.909 0.727 CB 1.497 12 residues pruned to eliminate duplicates Z: 12 22.195 2.204 0.668 0.795 1.000 0.909 CB 1.406 12 residues pruned to eliminate duplicates Z: 11 24.535 2.198 0.777 0.883 0.900 0.900 CB 1.595 11 residues pruned to eliminate duplicates Z: 10 22.281 2.241 0.514 0.784 1.000 0.778 CB 1.705 10 residues pruned to eliminate duplicates Z: 12 22.361 2.178 0.965 0.767 0.909 0.545 CB 1.367 12 residues pruned to eliminate duplicates Z: 7 7.846 2.149 0.136 0.525 1.000 0.667 CB 1.280 7 residues pruned to eliminate duplicates Z: 10 8.999 1.926 0.232 0.445 0.889 0.222 CB 1.505 6 residues pruned to eliminate duplicates Z: 7 7.413 1.698 0.291 0.665 1.000 0.500 CB 1.185 Z: 6 4.341 1.797 -0.157 0.710 1.000 0.800 CB 1.059 6 residues pruned to eliminate duplicates Z: 7 4.273 1.602 0.059 0.543 0.833 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 8 2.459 1.373 0.523 0.349 0.571 0.143 CB 0.916 4 residues pruned to eliminate duplicates Z: 8 2.942 1.467 0.344 0.380 0.857 0.571 CB 0.747 8 residues pruned to eliminate duplicates Z: 7 9.600 2.142 0.143 0.607 1.000 0.667 CB 1.446 7 residues pruned to eliminate duplicates Z: 9 6.334 2.028 0.028 0.585 0.750 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 8 6.967 2.126 0.137 0.418 0.714 0.571 CB 1.662 8 residues pruned to eliminate duplicates Z: 8 6.590 2.080 0.232 0.428 0.714 0.571 CB 1.467 8 residues pruned to eliminate duplicates Z: 10 4.612 1.861 0.360 0.415 0.667 0.444 CB 0.996 9 residues pruned to eliminate duplicates Z: 6 4.694 1.713 0.444 0.388 0.800 0.400 CB 1.195 Z: 6 2.271 1.529 0.946 0.214 0.400 0.000 N 1.196 Z: 9 9.358 1.845 0.703 0.583 0.875 0.625 CB 1.111 Z: 7 14.400 2.096 0.986 0.515 1.000 0.667 CB 1.391 8 residues pruned to eliminate duplicates Z: 6 8.245 1.910 0.742 0.798 1.000 0.400 CB 0.854 6 residues pruned to eliminate duplicates Z: 6 6.132 1.917 0.615 0.642 0.800 0.200 CB 0.970 6 residues pruned to eliminate duplicates Z: 6 6.359 1.957 0.459 0.610 0.800 0.000 CB 1.121 6 residues pruned to eliminate duplicates Z: 8 10.384 2.026 0.522 0.623 0.857 0.571 CB 1.321 13 residues pruned to eliminate duplicates Z: 10 7.931 1.864 0.394 0.641 0.889 0.778 CB 1.004 9 residues pruned to eliminate duplicates Z: 10 6.940 1.814 0.373 0.643 1.000 0.778 CB 0.813 10 residues pruned to eliminate duplicates Z: 7 8.180 2.060 0.133 0.691 1.000 1.000 CB 1.202 7 residues pruned to eliminate duplicates Z: 10 9.992 1.829 0.478 0.775 1.000 1.000 CB 0.966 11 residues pruned to eliminate duplicates Z: 9 9.100 2.030 0.273 0.648 1.000 1.000 CB 1.085 9 residues pruned to eliminate duplicates Z: 10 9.166 1.893 0.359 0.561 0.889 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 8 8.470 1.906 0.607 0.605 0.857 0.429 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 11.164 2.037 0.550 0.799 0.833 0.500 CB 1.333 7 residues pruned to eliminate duplicates Z: 6 12.010 1.994 0.893 0.836 1.000 0.600 CB 1.065 8 residues pruned to eliminate duplicates Z: 6 3.698 1.901 0.633 0.405 0.600 0.600 CB 0.981 6 residues pruned to eliminate duplicates Z: 6 5.468 2.061 0.259 0.521 0.800 0.200 CB 1.154 7 residues pruned to eliminate duplicates Z: 6 5.906 1.443 0.890 0.328 1.000 0.400 CA 1.169 6 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 6 D: 6 E: 9 F: 8 G: 9 H: 6 I: 7 J: 6 K: 9 L: 10 M: 8 N: 13 O: 11 P: 11 Q: 10 R: 6 S: 11 T: 6 U: 8 V: 9 W: 6 X: 6 CC for partial structure against native data = 13.29 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.567, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.693, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.690, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.783 for dens.mod. cycle 7 = 0.300, Contrast = 0.684, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.680, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2859 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 562 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 20.088 2.150 0.469 0.843 1.000 0.900 CB 1.497 B: 11 21.042 2.150 0.440 0.867 1.000 0.800 CB 1.572 11 residues pruned to eliminate duplicates C: 8 16.812 2.490 0.215 0.724 0.857 0.714 CB 2.002 D: 11 11.861 2.229 0.166 0.574 0.800 0.600 CB 1.680 9 residues pruned to eliminate duplicates E: 10 21.467 2.133 0.649 0.818 1.000 0.889 O 1.544 11 residues pruned to eliminate duplicates F: 9 15.150 2.345 0.488 0.525 0.750 0.500 CB 1.997 G: 11 13.088 2.195 0.353 0.567 0.900 0.700 CB 1.451 9 residues pruned to eliminate duplicates H: 11 19.811 2.097 0.512 0.870 1.000 0.900 CB 1.443 11 residues pruned to eliminate duplicates I: 8 4.043 2.049 0.286 0.404 0.429 0.286 CB 1.498 J: 9 12.275 1.872 0.700 0.698 1.000 0.625 CB 1.138 K: 10 9.084 2.293 0.179 0.530 0.667 0.556 CB 1.631 10 residues pruned to eliminate duplicates L: 10 15.041 2.402 0.123 0.674 0.889 0.667 CB 1.781 10 residues pruned to eliminate duplicates M: 7 11.354 2.188 0.655 0.682 1.000 0.500 N 1.083 N: 9 11.796 1.935 0.616 0.424 1.000 0.500 CB 1.444 O: 9 8.100 2.277 -0.182 0.679 1.000 0.625 CB 1.304 P: 12 5.726 1.857 0.523 0.253 0.545 0.273 N 1.487 12 residues pruned to eliminate duplicates Q: 11 17.442 2.077 0.459 0.866 1.000 0.700 CB 1.332 10 residues pruned to eliminate duplicates R: 11 20.814 2.102 0.690 0.859 1.000 0.700 CB 1.363 S: 10 18.884 2.137 0.974 0.834 1.000 0.667 CB 1.118 10 residues pruned to eliminate duplicates T: 6 7.469 1.984 0.884 0.825 1.000 0.400 CB 0.675 U: 11 12.414 2.075 0.462 0.824 1.000 0.600 CB 0.977 11 residues pruned to eliminate duplicates V: 9 6.478 2.280 -0.010 0.640 0.750 0.750 CB 1.186 9 residues pruned to eliminate duplicates W: 7 8.268 2.053 0.196 0.561 0.833 0.667 O 1.555 8 residues pruned to eliminate duplicates X: 6 8.877 2.109 0.356 0.667 0.800 0.800 O 1.486 6 residues pruned to eliminate duplicates Y: 6 5.559 1.730 0.254 0.616 1.000 0.400 CB 1.027 Z: 9 5.555 1.654 0.423 0.350 0.875 0.250 CB 1.122 Z: 10 16.689 2.262 0.457 0.800 0.889 0.556 CB 1.461 10 residues pruned to eliminate duplicates Z: 9 6.556 2.257 0.093 0.517 0.750 0.625 CB 1.232 9 residues pruned to eliminate duplicates Z: 9 5.690 1.829 0.042 0.778 1.000 0.750 CB 0.826 Z: 8 4.211 1.884 0.021 0.227 0.857 0.429 CB 1.329 Z: 7 3.912 2.080 -0.085 0.265 0.833 0.500 CB 1.316 Z: 8 3.038 1.616 0.496 0.212 0.571 0.429 N 1.167 Z: 7 5.937 2.010 0.544 0.324 0.833 0.667 CB 1.138 6 1.936 1.415 0.398 0.488 0.800 0.800 CB 0.554 ? Z: 6 6.937 2.236 0.325 0.757 0.800 0.600 CB 1.042 5 residues pruned to eliminate duplicates Z: 6 7.905 2.026 0.543 0.473 0.800 0.600 CB 1.453 Z: 6 3.412 1.620 0.827 0.292 0.800 0.400 O 0.814 Z: 8 10.596 1.879 0.400 0.748 0.857 0.714 O 1.423 Z: 7 5.201 1.574 1.042 0.413 0.667 0.333 CB 1.086 Z: 10 7.952 1.737 0.160 0.878 0.889 0.889 CB 1.074 9 residues pruned to eliminate duplicates Z: 8 6.384 1.505 0.701 0.648 0.857 0.571 CB 0.957 Z: 9 2.807 1.675 -0.024 0.378 0.750 0.500 CB 0.921 Z: 9 3.120 1.551 0.294 0.283 0.625 0.500 CB 1.123 9 residues pruned to eliminate duplicates Z: 7 2.641 1.759 0.289 0.246 0.500 0.333 CB 1.276 Z: 10 4.175 1.819 0.033 0.347 0.667 0.444 CB 1.312 Z: 12 5.563 1.742 0.451 0.320 0.727 0.545 CB 1.113 Z: 8 8.869 1.907 0.373 0.613 0.857 0.857 CB 1.342 9 residues pruned to eliminate duplicates Z: 10 15.803 2.137 0.699 0.791 0.889 0.667 CB 1.264 10 residues pruned to eliminate duplicates Z: 6 5.989 1.591 0.227 0.553 1.000 0.600 CB 1.303 Z: 9 7.493 1.652 0.119 0.811 1.000 0.875 CB 1.093 Z: 8 3.813 1.747 0.037 0.269 0.857 0.429 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 8.541 2.533 -0.050 0.799 1.000 0.833 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 8.835 1.786 0.566 0.809 1.000 0.600 O 1.080 Z: 13 10.723 1.983 0.310 0.360 0.833 0.417 N 1.663 12 residues pruned to eliminate duplicates Z: 6 5.435 2.067 0.296 0.788 1.000 0.800 CB 0.704 5 residues pruned to eliminate duplicates Z: 6 2.090 1.336 0.160 0.757 0.800 0.600 CB 0.600 6 1.472 1.407 0.604 0.284 0.800 0.600 CB 0.465 ? Z: 6 8.804 2.009 0.310 0.774 1.000 0.600 CB 1.174 Z: 6 4.316 1.450 0.861 0.711 0.800 0.200 C 0.738 Z: 12 11.192 1.847 0.613 0.598 0.909 0.364 CB 1.135 Z: 7 5.314 1.806 0.035 0.440 0.833 0.500 O 1.482 7 residues pruned to eliminate duplicates Z: 10 3.416 1.616 -0.031 0.333 0.778 0.556 N 1.123 10 residues pruned to eliminate duplicates Z: 6 4.199 1.482 0.522 0.524 0.600 0.400 N 1.355 Z: 8 4.677 1.613 0.475 0.349 0.714 0.429 CB 1.225 Z: 6 4.630 1.960 1.286 0.429 0.400 0.400 O 1.243 Z: 7 13.007 1.880 1.106 0.744 1.000 0.833 N 1.078 Z: 7 3.106 1.741 0.721 0.275 0.500 0.500 N 1.091 Z: 7 6.131 1.817 0.378 0.620 0.833 0.333 CB 1.071 Z: 8 7.117 1.956 0.070 0.546 0.714 0.429 CB 1.721 8 residues pruned to eliminate duplicates Z: 9 3.795 1.673 -0.139 0.455 0.750 0.500 CB 1.300 Z: 6 2.472 1.772 0.243 0.403 0.600 0.600 N 0.927 Z: 8 6.687 1.967 0.109 0.862 1.000 0.714 CB 0.850 8 residues pruned to eliminate duplicates Z: 6 2.487 1.836 0.169 0.364 0.600 0.400 CB 1.000 Z: 9 3.814 1.679 0.155 0.338 0.750 0.250 CB 1.106 Z: 6 4.975 1.624 0.355 0.522 0.800 0.600 CB 1.237 6 residues pruned to eliminate duplicates Z: 7 7.705 2.120 0.013 0.613 0.833 0.667 O 1.579 Z: 9 6.880 2.030 0.356 0.361 0.750 0.625 CB 1.368 9 residues pruned to eliminate duplicates Z: 6 3.915 1.539 0.372 0.749 0.800 0.800 CB 0.830 Z: 7 5.010 1.490 0.161 0.602 1.000 0.667 CB 1.073 Z: 6 6.851 1.535 0.300 0.842 1.000 1.000 N 1.143 5 residues pruned to eliminate duplicates Z: 8 3.566 1.687 0.417 0.382 0.714 0.429 CB 0.895 Z: 9 6.064 1.965 0.533 0.280 0.625 0.500 CB 1.460 7 1.473 1.231 0.134 0.234 0.667 0.333 CB 0.880 ? Z: 8 4.298 1.679 0.326 0.451 0.857 0.286 CB 0.895 Z: 9 9.890 2.077 0.243 0.750 1.000 0.750 CB 1.083 Z: 8 2.604 1.604 0.309 0.260 0.429 0.429 N 1.440 8 residues pruned to eliminate duplicates Z: 12 7.611 2.019 0.087 0.364 0.818 0.455 CB 1.479 12 residues pruned to eliminate duplicates Z: 7 3.367 1.561 0.685 0.247 0.833 0.333 N 0.839 Z: 7 2.778 1.406 0.070 0.346 0.833 0.500 CB 1.070 Z: 6 2.913 1.488 0.066 0.520 1.000 0.600 CB 0.805 Z: 9 4.710 1.781 0.072 0.420 0.750 0.500 CB 1.264 10 residues pruned to eliminate duplicates Z: 9 7.169 2.016 0.064 0.556 0.875 0.500 CB 1.280 9 residues pruned to eliminate duplicates Z: 6 4.042 1.195 0.648 0.646 1.000 0.400 N 0.801 Z: 10 3.827 1.278 0.476 0.442 0.778 0.444 CB 0.923 Z: 6 2.384 1.621 0.167 0.474 0.800 0.800 CB 0.724 Z: 7 5.268 1.371 0.307 0.806 1.000 0.667 N 0.919 7 residues pruned to eliminate duplicates Z: 6 2.952 1.005 1.314 0.638 0.600 0.400 N 0.832 Z: 11 3.200 1.627 0.356 0.221 0.600 0.300 CB 1.060 Z: 6 2.693 1.431 0.105 0.469 0.800 0.600 O 0.982 Z: 8 6.994 1.844 0.809 0.381 0.714 0.286 CB 1.260 Z: 11 6.587 1.828 0.425 0.300 0.700 0.300 CB 1.428 16 residues pruned to eliminate duplicates Z: 6 4.320 1.292 0.582 0.448 1.000 0.600 CB 0.997 Z: 11 11.619 2.129 0.352 0.477 0.800 0.600 N 1.634 11 residues pruned to eliminate duplicates Z: 8 5.019 1.880 0.302 0.220 0.714 0.571 O 1.507 4 residues pruned to eliminate duplicates Z: 11 5.202 1.767 0.249 0.428 0.700 0.400 N 1.148 7 residues pruned to eliminate duplicates Z: 6 2.795 1.399 0.798 0.318 0.600 0.200 N 1.012 9 1.581 1.555 0.389 0.253 0.750 0.250 CB 0.458 ? 6 1.792 1.377 0.536 0.100 0.600 0.200 CB 1.053 ? Z: 7 2.875 1.701 0.334 0.244 0.500 0.167 CB 1.389 Z: 6 2.165 0.986 0.564 0.681 0.800 0.800 N 0.665 6 1.117 1.396 0.390 0.298 0.800 0.600 CB 0.403 ? 6 1.537 1.169 0.178 0.429 0.800 0.600 CB 0.672 ? Z: 6 3.182 1.498 -0.150 0.647 0.800 0.800 CB 1.216 Z: 9 16.376 2.178 0.321 0.655 0.875 0.750 CB 1.991 9 residues pruned to eliminate duplicates Z: 8 3.255 1.600 0.113 0.245 0.714 0.429 N 1.298 Z: 7 4.766 1.226 0.545 0.741 0.833 0.833 CB 0.993 Z: 10 22.719 2.151 0.445 0.869 1.000 0.889 O 1.779 10 residues pruned to eliminate duplicates Z: 10 3.990 1.685 0.233 0.352 0.667 0.444 N 1.128 Z: 9 2.225 1.579 0.410 0.213 0.625 0.375 CB 0.793 6 1.333 1.474 0.132 0.275 0.800 0.400 CB 0.577 ? Z: 7 3.970 1.540 0.650 0.251 0.667 0.167 CB 1.274 Z: 7 2.671 1.503 0.508 0.298 0.667 0.500 CB 0.904 Z: 8 5.145 1.669 0.293 0.317 0.857 0.571 CB 1.287 5 residues pruned to eliminate duplicates Z: 7 2.153 1.159 0.344 0.309 1.000 0.500 O 0.697 Z: 9 3.160 1.388 0.350 0.221 0.875 0.375 N 0.945 Z: 7 2.886 1.346 0.981 0.211 0.667 0.333 CB 0.932 Using tripeptides from previous cycle as seeds Z: 6 2.739 1.603 0.047 0.561 0.600 0.400 CB 1.147 Z: 6 3.234 1.406 0.307 0.722 0.800 0.400 CA 0.805 6 residues pruned to eliminate duplicates Z: 8 4.729 1.412 0.387 0.651 0.857 0.571 CB 0.925 5 residues pruned to eliminate duplicates Z: 9 3.926 1.058 0.383 0.724 0.875 0.375 C 0.886 5 residues pruned to eliminate duplicates Z: 7 3.006 1.353 0.733 0.216 0.667 0.333 N 1.097 Z: 6 9.589 1.507 0.811 0.851 1.000 1.000 CB 1.162 6 residues pruned to eliminate duplicates Z: 10 18.241 2.315 0.612 0.651 1.000 0.444 CB 1.415 9 residues pruned to eliminate duplicates Z: 12 17.241 2.141 0.397 0.706 0.909 0.545 CB 1.586 12 residues pruned to eliminate duplicates Z: 11 8.973 2.257 0.181 0.487 0.700 0.100 CB 1.541 11 residues pruned to eliminate duplicates Z: 14 8.141 2.092 0.529 0.340 0.769 0.538 CB 1.093 14 residues pruned to eliminate duplicates Z: 11 17.721 2.224 0.626 0.663 0.900 0.700 CB 1.481 11 residues pruned to eliminate duplicates Z: 10 11.597 2.302 0.705 0.559 0.667 0.444 CB 1.395 10 residues pruned to eliminate duplicates Z: 12 10.815 2.179 0.275 0.566 0.727 0.545 CB 1.514 12 residues pruned to eliminate duplicates Z: 10 12.598 2.161 1.307 0.455 0.556 0.556 CB 1.587 12 residues pruned to eliminate duplicates Z: 11 13.145 1.672 0.947 0.574 0.900 0.500 N 1.322 9 residues pruned to eliminate duplicates Z: 10 11.197 1.805 0.896 0.515 0.889 0.333 CB 1.209 10 residues pruned to eliminate duplicates Z: 12 8.202 1.907 1.082 0.359 0.818 0.455 CB 0.887 12 residues pruned to eliminate duplicates Z: 11 9.149 1.996 0.741 0.482 0.800 0.400 CB 1.060 11 residues pruned to eliminate duplicates Z: 11 8.117 1.855 0.801 0.536 0.700 0.300 CB 1.060 11 residues pruned to eliminate duplicates Z: 8 6.344 1.715 0.848 0.402 0.857 0.143 N 0.979 8 residues pruned to eliminate duplicates Z: 10 10.629 2.023 0.235 0.470 0.889 0.667 N 1.644 9 residues pruned to eliminate duplicates Z: 11 10.787 2.016 0.127 0.816 0.800 0.500 CB 1.427 11 residues pruned to eliminate duplicates Z: 8 2.641 1.870 0.745 0.211 0.429 0.143 CB 1.005 8 residues pruned to eliminate duplicates Z: 8 4.456 2.124 0.480 0.317 0.429 0.143 N 1.531 8 residues pruned to eliminate duplicates Z: 7 4.896 1.984 0.699 0.578 0.500 0.000 CB 1.100 7 residues pruned to eliminate duplicates Z: 12 15.823 2.126 0.512 0.740 0.818 0.455 CB 1.464 18 residues pruned to eliminate duplicates Z: 7 11.207 1.812 0.453 0.746 1.000 0.667 N 1.395 7 residues pruned to eliminate duplicates Z: 7 8.861 2.101 0.569 0.723 0.833 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 8.470 2.013 0.535 0.594 0.714 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 6 9.187 1.965 0.583 0.587 0.800 0.600 CB 1.519 6 residues pruned to eliminate duplicates Z: 10 11.775 2.227 0.572 0.549 0.889 0.778 CB 1.202 10 residues pruned to eliminate duplicates Z: 6 3.249 1.775 -0.052 0.358 1.000 0.600 CB 1.007 8 residues pruned to eliminate duplicates Z: 10 19.057 2.147 0.366 0.870 1.000 1.000 CB 1.581 10 residues pruned to eliminate duplicates Z: 9 29.933 2.225 0.906 0.900 1.000 0.875 CB 1.783 10 residues pruned to eliminate duplicates Z: 9 32.896 2.264 1.013 0.880 1.000 0.750 CB 1.849 9 residues pruned to eliminate duplicates Z: 10 26.336 2.178 0.857 0.863 1.000 0.889 CB 1.592 10 residues pruned to eliminate duplicates Z: 12 17.442 2.052 0.590 0.766 1.000 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 10 19.445 2.226 0.722 0.729 0.889 0.556 CB 1.547 10 residues pruned to eliminate duplicates Z: 9 11.041 2.044 0.585 0.524 0.875 0.750 CB 1.344 9 residues pruned to eliminate duplicates Z: 7 8.398 2.068 0.657 0.570 0.667 0.667 CB 1.402 7 residues pruned to eliminate duplicates Z: 9 7.989 1.866 0.757 0.630 0.750 0.500 CB 1.016 9 residues pruned to eliminate duplicates Z: 6 4.418 2.121 -0.183 0.554 0.800 0.200 CB 1.351 Z: 7 2.016 1.423 0.226 0.222 0.667 0.000 CB 0.980 7 residues pruned to eliminate duplicates Z: 13 6.465 1.739 0.101 0.369 0.833 0.250 CB 1.345 9 residues pruned to eliminate duplicates Z: 6 9.234 1.987 0.610 0.506 0.800 0.600 O 1.605 11 residues pruned to eliminate duplicates Z: 7 17.779 1.976 1.189 0.552 1.000 0.667 CB 1.596 8 residues pruned to eliminate duplicates Z: 7 6.536 1.485 0.752 0.838 1.000 0.500 CB 0.767 7 residues pruned to eliminate duplicates Z: 7 9.215 1.951 0.765 0.643 1.000 0.500 CB 0.956 7 residues pruned to eliminate duplicates Z: 11 6.018 1.832 0.218 0.434 0.900 0.500 CB 1.014 7 residues pruned to eliminate duplicates Z: 7 7.763 2.074 0.233 0.617 1.000 0.833 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 4.137 2.003 -0.222 0.494 1.000 0.833 CB 1.090 7 residues pruned to eliminate duplicates Z: 9 4.445 1.884 0.069 0.385 0.750 0.625 CB 1.176 9 residues pruned to eliminate duplicates Z: 9 5.206 1.927 0.216 0.598 0.875 0.875 CB 0.817 8 residues pruned to eliminate duplicates Z: 9 7.530 1.820 0.354 0.615 0.875 0.750 CB 1.107 10 residues pruned to eliminate duplicates Z: 7 8.585 2.042 0.566 0.698 0.667 0.500 CB 1.373 Z: 8 6.269 1.501 0.465 0.765 1.000 0.571 CB 0.852 8 residues pruned to eliminate duplicates Z: 12 4.515 1.784 0.641 0.355 0.545 0.182 CB 0.997 12 residues pruned to eliminate duplicates Z: 10 6.271 1.693 0.571 0.539 0.667 0.333 CB 1.135 10 residues pruned to eliminate duplicates Z: 6 8.907 2.238 0.496 0.491 1.000 0.400 CB 1.200 15 residues pruned to eliminate duplicates Z: 6 8.044 1.961 0.421 0.604 1.000 0.600 CB 1.169 11 residues pruned to eliminate duplicates Z: 7 10.061 1.685 0.753 0.670 0.833 0.667 O 1.425 6 residues pruned to eliminate duplicates 188 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 6 D: 6 E: 11 F: 7 G: 7 H: 6 I: 10 J: 7 K: 13 L: 6 M: 10 N: 11 O: 13 P: 9 Q: 10 R: 13 S: 7 T: 7 U: 8 CC for partial structure against native data = 13.48 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.549, Connect. = 0.721 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.687, Connect. = 0.780 for dens.mod. cycle 5 = 0.300, Contrast = 0.683, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.677, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.675, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.672, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2820 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 558 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.505 2.065 0.708 0.642 0.800 0.600 CB 1.423 B: 11 10.313 2.279 0.054 0.685 0.700 0.700 CB 1.637 C: 10 15.092 2.237 0.378 0.708 0.889 0.667 CB 1.520 11 residues pruned to eliminate duplicates D: 10 17.324 2.310 0.338 0.803 0.889 0.778 CB 1.613 10 residues pruned to eliminate duplicates E: 10 14.329 2.155 0.529 0.822 0.778 0.667 CB 1.411 F: 12 13.834 2.264 0.198 0.710 0.818 0.727 CB 1.553 11 residues pruned to eliminate duplicates G: 7 12.653 2.409 0.242 0.558 0.833 0.500 CB 1.958 H: 12 25.028 2.127 0.707 0.892 0.909 0.727 CB 1.642 I: 10 22.291 2.227 0.787 0.789 0.889 0.667 CB 1.630 10 residues pruned to eliminate duplicates J: 10 19.425 2.135 0.605 0.808 0.889 0.889 CB 1.625 10 residues pruned to eliminate duplicates K: 7 11.593 2.105 0.538 0.765 1.000 0.667 CB 1.155 L: 11 30.540 2.240 0.867 0.857 1.000 0.800 CB 1.702 12 residues pruned to eliminate duplicates M: 7 9.878 2.001 0.449 0.628 0.833 0.500 CB 1.481 7 residues pruned to eliminate duplicates N: 8 5.006 1.732 0.690 0.410 0.714 0.286 CB 0.994 O: 7 6.321 2.191 0.370 0.468 0.667 0.667 N 1.333 P: 10 10.097 2.125 0.139 0.493 0.889 0.333 CB 1.575 9 residues pruned to eliminate duplicates Q: 6 5.536 2.035 0.030 0.515 0.800 0.600 CB 1.455 R: 13 5.729 1.979 0.304 0.283 0.667 0.333 CB 1.228 S: 6 12.397 1.810 0.694 0.856 1.000 1.000 CB 1.334 T: 6 2.597 1.572 0.802 0.660 0.800 0.600 CB 0.442 U: 8 5.627 1.766 0.765 0.651 0.714 0.571 CB 0.830 V: 11 10.333 2.106 0.326 0.618 0.800 0.600 CB 1.308 11 residues pruned to eliminate duplicates W: 6 6.355 1.750 0.827 0.295 0.800 0.400 CB 1.398 X: 6 6.538 1.681 0.770 0.809 0.600 0.400 CB 1.251 Y: 10 10.489 1.796 0.129 0.833 1.000 0.778 CB 1.294 Z: 10 26.134 2.195 0.929 0.816 0.889 0.444 N 1.759 10 residues pruned to eliminate duplicates Z: 10 11.581 1.882 0.133 0.835 1.000 0.778 CB 1.356 10 residues pruned to eliminate duplicates Z: 10 7.339 1.957 0.493 0.367 0.778 0.556 CB 1.242 Z: 13 15.085 2.029 0.590 0.889 0.750 0.583 CB 1.295 Z: 7 8.321 1.667 0.818 0.693 0.833 0.333 CB 1.128 Z: 9 29.402 2.357 0.862 0.914 1.000 0.625 N 1.675 9 residues pruned to eliminate duplicates Z: 6 9.601 2.042 0.449 0.665 0.800 0.600 CB 1.557 4 residues pruned to eliminate duplicates Z: 6 5.606 1.714 0.591 0.370 0.800 0.400 N 1.322 Z: 8 4.448 1.765 0.227 0.346 0.714 0.571 CB 1.285 Z: 8 6.481 1.999 0.077 0.617 0.714 0.714 CB 1.425 7 residues pruned to eliminate duplicates Z: 7 3.070 1.521 1.261 0.220 0.500 0.333 CB 1.012 Z: 6 3.346 2.333 0.108 0.218 0.600 0.400 CB 1.343 Z: 11 12.187 1.871 0.695 0.865 1.000 0.900 CB 0.890 Z: 21 8.507 2.049 0.293 0.288 0.600 0.300 CB 1.519 21 residues pruned to eliminate duplicates Z: 6 3.821 1.744 -0.002 0.789 1.000 0.200 CB 0.762 Z: 6 6.128 2.227 -0.050 0.693 0.800 0.800 N 1.357 6 residues pruned to eliminate duplicates Z: 13 11.106 1.986 0.423 0.513 0.833 0.500 CB 1.345 Z: 7 6.338 1.773 0.535 0.649 0.667 0.500 CB 1.242 7 residues pruned to eliminate duplicates Z: 9 5.761 2.172 0.316 0.868 0.875 0.875 CB 0.595 9 residues pruned to eliminate duplicates Z: 13 7.378 1.982 0.049 0.416 0.833 0.333 CB 1.343 23 residues pruned to eliminate duplicates Z: 7 5.061 1.522 0.430 0.418 0.833 0.333 N 1.240 Z: 8 5.398 1.598 0.168 0.777 1.000 0.571 CB 0.856 8 residues pruned to eliminate duplicates Z: 9 22.527 2.370 0.926 0.822 1.000 0.750 CB 1.320 10 residues pruned to eliminate duplicates Z: 8 4.852 1.782 0.033 0.328 1.000 0.429 CB 1.204 Z: 7 4.126 1.844 0.714 0.610 0.667 0.500 CB 0.720 5 residues pruned to eliminate duplicates Z: 8 7.895 2.035 0.611 0.454 0.714 0.714 N 1.335 8 residues pruned to eliminate duplicates Z: 10 7.958 1.924 0.729 0.384 0.778 0.556 N 1.160 8 residues pruned to eliminate duplicates Z: 8 5.921 1.390 0.143 0.792 1.000 0.714 CB 1.090 Z: 11 7.306 2.186 0.208 0.434 0.800 0.600 CB 1.171 11 residues pruned to eliminate duplicates Z: 6 4.661 1.881 -0.244 0.554 1.000 0.600 CB 1.391 Z: 8 5.557 1.885 0.077 0.535 0.857 0.429 CB 1.167 8 1.976 1.516 0.419 0.251 0.571 0.429 CB 0.808 ? Z: 6 5.254 1.796 0.472 0.698 0.800 0.600 CB 0.927 Z: 9 3.007 1.463 0.439 0.332 0.625 0.375 CB 0.971 Z: 11 8.893 2.161 0.171 0.481 0.800 0.700 CB 1.415 11 residues pruned to eliminate duplicates Z: 7 15.150 2.289 0.356 0.726 1.000 0.500 O 1.625 7 residues pruned to eliminate duplicates Z: 6 5.332 2.510 -0.001 0.775 0.800 0.800 CB 0.932 6 residues pruned to eliminate duplicates Z: 6 2.438 1.809 0.057 0.195 1.000 0.200 CB 0.821 Z: 6 5.657 1.791 0.113 0.611 0.800 0.800 O 1.427 Z: 6 6.127 1.900 0.277 0.551 0.800 0.400 CB 1.342 Z: 12 6.326 1.634 1.083 0.276 0.636 0.273 CB 1.135 Z: 13 4.779 1.784 0.690 0.192 0.583 0.417 CB 1.135 Z: 6 2.312 2.091 0.016 0.408 0.800 0.400 CB 0.670 Z: 6 3.612 1.879 0.393 0.401 0.600 0.600 CB 1.142 6 1.828 1.416 -0.126 0.454 0.800 0.600 CB 0.866 ? Z: 9 3.142 1.745 0.293 0.351 0.750 0.250 CB 0.772 Z: 9 17.166 2.180 0.659 0.849 1.000 0.625 CB 1.244 23 residues pruned to eliminate duplicates Z: 10 6.467 2.204 0.068 0.488 0.778 0.556 CB 1.192 10 residues pruned to eliminate duplicates Z: 9 16.430 2.041 0.784 0.750 0.875 0.750 O 1.459 11 residues pruned to eliminate duplicates Z: 9 6.120 1.810 0.196 0.648 0.750 0.500 O 1.162 9 residues pruned to eliminate duplicates Z: 6 3.408 1.509 0.246 0.285 0.800 0.200 CB 1.291 Z: 7 4.055 1.619 0.231 0.235 0.833 0.500 N 1.357 7 residues pruned to eliminate duplicates Z: 10 13.039 1.812 0.483 0.639 1.000 0.778 CB 1.421 10 residues pruned to eliminate duplicates Z: 10 22.638 2.315 0.854 0.850 1.000 0.889 CB 1.303 10 residues pruned to eliminate duplicates Z: 10 8.816 1.833 0.044 0.708 0.889 0.778 CB 1.429 10 residues pruned to eliminate duplicates Z: 7 5.532 1.653 0.836 0.397 0.667 0.500 CB 1.244 Z: 7 6.800 1.586 0.665 0.666 0.833 0.500 N 1.082 Z: 9 2.932 1.350 0.336 0.281 0.750 0.375 CB 0.981 7 residues pruned to eliminate duplicates Z: 19 8.269 1.893 0.290 0.533 0.778 0.444 CB 0.994 19 residues pruned to eliminate duplicates Z: 7 4.537 1.746 0.326 0.786 0.667 0.667 CB 0.933 Z: 7 4.291 1.317 0.382 0.465 0.833 0.333 CB 1.197 Z: 10 10.599 1.892 0.112 0.753 1.000 0.556 CB 1.340 10 residues pruned to eliminate duplicates Z: 7 2.996 1.959 -0.345 0.403 0.833 0.167 CB 1.266 7 residues pruned to eliminate duplicates Z: 7 3.083 1.768 0.161 0.330 0.667 0.333 N 1.107 Z: 7 8.936 1.834 0.327 0.611 1.000 0.833 CB 1.348 5 residues pruned to eliminate duplicates Z: 7 2.634 1.541 0.491 0.245 0.667 0.333 CB 0.942 Z: 9 18.535 2.349 0.761 0.870 1.000 0.875 CB 1.157 Z: 10 13.955 2.262 0.318 0.679 0.889 0.778 CB 1.489 10 residues pruned to eliminate duplicates Z: 14 4.896 1.733 0.203 0.341 0.615 0.385 N 1.258 6 residues pruned to eliminate duplicates Z: 13 5.585 1.614 0.324 0.437 0.667 0.333 O 1.208 6 residues pruned to eliminate duplicates Z: 10 6.805 1.714 0.541 0.343 0.667 0.444 CB 1.528 Z: 9 4.201 1.666 0.675 0.201 0.625 0.375 CB 1.215 Z: 6 5.509 1.595 0.640 0.508 0.800 0.600 CB 1.168 Z: 6 2.117 1.439 -0.052 0.451 1.000 0.600 CB 0.730 Z: 6 6.417 1.400 0.729 0.714 1.000 0.600 O 0.976 6 1.634 1.435 0.366 0.381 0.600 0.400 CB 0.705 ? Z: 8 5.422 1.310 0.572 0.693 0.857 0.571 N 0.973 Z: 6 3.375 1.420 0.064 0.644 0.800 0.600 CB 1.092 Z: 7 4.040 1.693 0.174 0.343 0.833 0.333 N 1.181 Z: 7 2.704 1.488 0.162 0.364 0.667 0.667 CB 1.108 Z: 8 2.175 1.525 0.569 0.214 0.571 0.286 CB 0.842 Z: 6 2.168 1.867 -0.040 0.328 0.600 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 8 2.668 1.347 0.419 0.250 0.857 0.571 CB 0.820 Z: 6 5.886 1.549 0.594 0.714 1.000 1.000 CB 0.878 6 residues pruned to eliminate duplicates Z: 6 2.131 2.033 0.161 0.100 0.600 0.600 CB 1.121 Z: 8 5.861 1.581 0.016 0.700 1.000 0.286 CB 1.149 Z: 6 3.178 1.259 0.735 0.480 0.600 0.600 CB 1.106 Z: 6 2.193 1.274 0.419 0.380 0.800 0.400 CB 0.771 Z: 6 5.842 1.838 0.658 0.546 0.800 0.600 CB 1.024 Z: 7 5.703 1.929 0.343 0.312 1.000 0.500 CB 1.106 7 residues pruned to eliminate duplicates Z: 10 7.847 2.110 0.317 0.448 0.667 0.667 CB 1.489 Z: 8 3.035 1.220 0.647 0.550 0.571 0.571 O 0.952 Z: 7 4.176 1.607 0.075 0.503 0.833 0.500 CB 1.180 7 residues pruned to eliminate duplicates Z: 10 2.704 1.359 0.448 0.251 0.667 0.222 N 0.915 Z: 8 4.862 1.783 0.071 0.297 0.857 0.571 CB 1.408 8 residues pruned to eliminate duplicates Z: 6 4.548 1.579 0.575 0.290 1.000 0.400 CB 1.035 Z: 7 6.144 1.700 0.601 0.598 1.000 0.167 N 0.839 7 residues pruned to eliminate duplicates Z: 8 3.204 1.594 0.143 0.448 1.000 0.429 CB 0.701 Z: 14 9.801 1.777 0.698 0.561 0.769 0.615 CB 1.104 14 residues pruned to eliminate duplicates Z: 6 8.524 1.666 1.110 0.385 0.800 0.200 N 1.532 Using tripeptides from previous cycle as seeds Z: 6 4.481 1.784 0.172 0.556 0.800 0.600 CB 1.133 6 residues pruned to eliminate duplicates Z: 10 10.995 1.921 0.219 0.790 0.889 0.556 CB 1.364 10 residues pruned to eliminate duplicates Z: 10 11.218 1.947 0.352 0.739 0.778 0.667 CB 1.475 10 residues pruned to eliminate duplicates Z: 10 10.806 1.912 0.217 0.693 1.000 0.778 CB 1.298 10 residues pruned to eliminate duplicates Z: 10 7.459 1.923 0.163 0.607 0.778 0.667 CB 1.292 10 residues pruned to eliminate duplicates Z: 9 10.695 1.980 0.358 0.664 1.000 0.625 CB 1.208 9 residues pruned to eliminate duplicates Z: 9 7.072 1.898 0.232 0.630 0.750 0.500 CB 1.261 9 residues pruned to eliminate duplicates Z: 8 2.464 1.822 0.127 0.439 0.429 0.000 CB 1.127 14 residues pruned to eliminate duplicates Z: 6 3.865 1.828 0.244 0.230 0.800 0.200 N 1.302 5 residues pruned to eliminate duplicates Z: 6 7.651 1.560 0.710 0.609 1.000 0.800 O 1.157 7 residues pruned to eliminate duplicates Z: 7 10.952 1.783 0.862 0.345 1.000 0.500 O 1.593 Z: 9 17.837 2.391 0.269 0.856 1.000 0.875 CB 1.533 16 residues pruned to eliminate duplicates Z: 10 16.366 2.341 0.326 0.724 0.889 0.667 CB 1.616 10 residues pruned to eliminate duplicates Z: 14 13.908 1.997 0.230 0.659 0.923 0.538 CB 1.467 13 residues pruned to eliminate duplicates Z: 6 4.483 1.562 0.149 0.367 1.000 0.800 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 2.866 1.927 -0.137 0.180 0.800 0.400 CB 1.417 Z: 8 9.224 1.537 0.845 0.665 1.000 0.429 N 1.055 7 residues pruned to eliminate duplicates Z: 6 4.319 1.375 0.556 0.708 1.000 0.800 N 0.748 6 residues pruned to eliminate duplicates Z: 9 5.045 1.550 0.771 0.522 0.750 0.375 N 0.848 9 residues pruned to eliminate duplicates Z: 7 5.017 1.695 0.387 0.515 0.667 0.167 CB 1.288 Z: 9 9.096 1.587 0.400 0.634 1.000 0.375 CB 1.276 Z: 6 7.394 1.790 0.489 0.694 0.800 0.800 CB 1.298 7 residues pruned to eliminate duplicates Z: 7 9.165 1.789 0.297 0.702 1.000 0.667 N 1.342 7 residues pruned to eliminate duplicates Z: 8 6.004 1.613 0.336 0.683 0.714 0.714 CB 1.246 8 residues pruned to eliminate duplicates Z: 7 6.439 1.876 0.469 0.390 0.833 0.333 CB 1.285 6 residues pruned to eliminate duplicates Z: 6 3.916 1.584 -0.099 0.660 1.000 0.800 CB 1.057 5 residues pruned to eliminate duplicates Z: 8 6.304 1.797 0.198 0.601 0.714 0.571 CB 1.407 8 residues pruned to eliminate duplicates Z: 9 7.694 1.648 0.484 0.681 0.750 0.500 CB 1.255 7 residues pruned to eliminate duplicates Z: 8 4.976 1.540 0.451 0.641 0.571 0.286 O 1.292 8 residues pruned to eliminate duplicates Z: 10 5.854 1.550 0.109 0.542 0.889 0.333 CB 1.226 7 residues pruned to eliminate duplicates Z: 10 7.503 1.482 0.613 0.596 0.889 0.444 CB 1.075 9 residues pruned to eliminate duplicates Z: 9 7.081 1.403 0.820 0.791 0.875 0.250 CB 0.868 9 residues pruned to eliminate duplicates Z: 7 2.466 1.270 -0.031 0.453 1.000 0.167 C 0.858 7 residues pruned to eliminate duplicates Z: 6 3.481 1.634 0.325 0.636 0.600 0.200 CB 1.055 6 residues pruned to eliminate duplicates Z: 9 7.910 1.491 0.524 0.841 1.000 0.750 CB 0.918 7 residues pruned to eliminate duplicates Z: 8 8.177 1.686 0.694 0.812 1.000 0.857 CB 0.825 9 residues pruned to eliminate duplicates Z: 7 11.367 1.703 0.933 0.863 1.000 0.667 CB 1.035 8 residues pruned to eliminate duplicates Z: 12 18.967 2.182 0.692 0.747 0.818 0.636 CB 1.519 11 residues pruned to eliminate duplicates Z: 12 21.422 2.194 0.619 0.730 0.909 0.545 CB 1.627 12 residues pruned to eliminate duplicates Z: 11 16.816 2.145 0.482 0.805 0.900 0.700 CB 1.424 8 residues pruned to eliminate duplicates Z: 10 11.766 2.183 0.254 0.711 0.778 0.667 CB 1.520 12 residues pruned to eliminate duplicates Z: 9 7.203 2.385 0.145 0.547 0.625 0.625 CB 1.425 9 residues pruned to eliminate duplicates Z: 9 22.062 2.441 0.520 0.666 1.000 0.625 CB 1.803 9 residues pruned to eliminate duplicates Z: 14 14.822 2.011 0.668 0.559 0.769 0.308 CB 1.504 18 residues pruned to eliminate duplicates Z: 10 14.399 2.274 0.476 0.715 0.778 0.667 CB 1.514 10 residues pruned to eliminate duplicates Z: 8 5.821 2.057 0.010 0.442 0.857 0.429 CB 1.313 Z: 10 13.779 2.056 0.714 0.712 0.889 0.556 CB 1.210 18 residues pruned to eliminate duplicates Z: 7 4.274 2.138 0.164 0.358 0.500 0.500 CB 1.636 6 residues pruned to eliminate duplicates Z: 11 20.274 2.085 0.925 0.643 0.900 0.500 CB 1.552 10 residues pruned to eliminate duplicates Z: 9 12.921 2.193 0.679 0.735 0.750 0.750 CB 1.339 9 residues pruned to eliminate duplicates Z: 8 15.489 2.322 0.690 0.753 0.857 0.714 CB 1.388 8 residues pruned to eliminate duplicates Z: 6 6.319 1.923 1.037 0.479 0.800 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 9 7.579 1.978 0.492 0.227 0.875 0.500 N 1.429 9 residues pruned to eliminate duplicates Z: 10 3.634 1.741 0.323 0.373 0.778 0.222 N 0.774 Z: 13 13.931 1.992 0.694 0.548 0.750 0.167 O 1.517 13 residues pruned to eliminate duplicates Z: 6 10.687 2.046 0.247 0.671 1.000 0.400 N 1.599 6 residues pruned to eliminate duplicates Z: 9 4.450 1.918 0.209 0.471 0.500 0.125 N 1.398 9 residues pruned to eliminate duplicates Z: 8 5.330 1.779 0.649 0.757 0.571 0.000 CB 0.956 8 residues pruned to eliminate duplicates Z: 21 14.871 1.967 0.618 0.555 0.700 0.450 CB 1.415 13 residues pruned to eliminate duplicates Z: 8 17.439 2.020 0.831 0.800 1.000 0.857 CB 1.372 9 residues pruned to eliminate duplicates Z: 12 15.406 1.964 0.655 0.862 0.727 0.545 N 1.443 12 residues pruned to eliminate duplicates Z: 6 15.678 2.256 0.452 0.680 1.000 0.400 N 1.813 6 residues pruned to eliminate duplicates Z: 10 9.627 2.219 0.178 0.711 0.889 0.222 CB 1.140 10 residues pruned to eliminate duplicates Z: 10 8.057 2.041 0.610 0.318 0.667 0.556 CB 1.500 10 residues pruned to eliminate duplicates Z: 6 2.967 1.945 -0.127 0.580 1.000 0.600 CB 0.724 6 residues pruned to eliminate duplicates Z: 6 2.590 1.814 -0.094 0.310 0.800 0.200 CB 1.087 Z: 9 36.278 2.399 1.060 0.873 1.000 0.750 CB 1.890 10 residues pruned to eliminate duplicates Z: 11 32.752 2.295 1.087 0.891 1.000 0.900 CB 1.554 11 residues pruned to eliminate duplicates Z: 11 32.569 2.303 0.940 0.891 1.000 0.800 CB 1.657 11 residues pruned to eliminate duplicates Z: 10 28.787 2.401 0.833 0.886 1.000 0.889 CB 1.573 10 residues pruned to eliminate duplicates Z: 11 24.730 2.330 0.792 0.872 0.900 0.700 CB 1.517 11 residues pruned to eliminate duplicates Z: 9 30.134 2.352 0.877 0.862 1.000 0.625 CB 1.773 9 residues pruned to eliminate duplicates Z: 9 25.581 2.289 1.014 0.800 0.875 0.500 CB 1.725 9 residues pruned to eliminate duplicates Z: 11 24.381 2.286 0.855 0.876 0.900 0.600 CB 1.468 11 residues pruned to eliminate duplicates Z: 13 6.706 1.963 0.052 0.492 0.833 0.250 CB 1.135 12 residues pruned to eliminate duplicates Z: 7 3.483 1.571 0.488 0.413 0.667 0.333 CB 0.999 7 residues pruned to eliminate duplicates Z: 14 7.275 2.000 0.213 0.324 0.769 0.385 CB 1.312 14 residues pruned to eliminate duplicates Z: 10 8.645 2.047 0.470 0.390 0.778 0.444 CB 1.384 10 residues pruned to eliminate duplicates Z: 8 5.985 2.090 0.405 0.219 0.714 0.429 CB 1.500 8 residues pruned to eliminate duplicates Z: 11 6.789 2.032 0.405 0.283 0.700 0.400 CB 1.372 11 residues pruned to eliminate duplicates Z: 11 5.113 1.976 0.275 0.160 0.700 0.300 CB 1.389 11 residues pruned to eliminate duplicates Z: 10 8.480 2.034 0.364 0.396 0.778 0.556 CB 1.462 10 residues pruned to eliminate duplicates Z: 6 7.493 2.000 0.515 0.333 0.800 0.400 CB 1.660 6 residues pruned to eliminate duplicates Z: 6 8.236 1.984 0.758 0.587 0.800 0.200 CB 1.215 6 residues pruned to eliminate duplicates Z: 7 9.128 1.619 0.691 0.746 1.000 0.833 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 6.141 2.093 0.584 0.608 0.800 0.400 CB 0.934 Z: 7 6.068 2.085 0.380 0.708 0.667 0.167 CB 1.070 6 residues pruned to eliminate duplicates Z: 6 6.754 1.972 0.784 0.706 0.800 0.400 CB 0.889 6 residues pruned to eliminate duplicates Z: 9 4.716 1.611 0.605 0.634 0.875 0.625 CB 0.650 9 residues pruned to eliminate duplicates Z: 6 7.307 1.607 0.704 0.601 1.000 0.400 CB 1.083 4 residues pruned to eliminate duplicates Z: 6 9.082 2.022 0.198 0.649 1.000 0.400 CB 1.458 Z: 6 6.093 1.989 0.456 0.391 0.800 0.600 N 1.320 6 residues pruned to eliminate duplicates Z: 9 9.258 1.531 0.792 0.544 0.875 0.375 O 1.306 5 residues pruned to eliminate duplicates Z: 6 6.171 1.799 0.266 0.666 1.000 0.800 CB 1.040 6 residues pruned to eliminate duplicates Z: 7 8.014 1.921 0.392 0.465 0.833 0.667 CB 1.522 7 residues pruned to eliminate duplicates Z: 8 9.988 1.893 0.461 0.565 0.857 0.571 N 1.495 10 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 10 D: 9 E: 6 F: 7 G: 6 H: 14 I: 7 J: 13 K: 6 L: 8 M: 8 N: 8 O: 7 P: 15 Q: 11 R: 13 S: 10 T: 14 U: 7 V: 8 CC for partial structure against native data = 13.47 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.553, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.634, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.683, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.678, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.674, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.667, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.665, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2803 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 584 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.173 1.851 0.779 0.680 0.900 0.700 CB 1.282 B: 10 20.418 2.243 0.576 0.850 0.889 0.667 CB 1.605 C: 9 11.767 2.286 0.470 0.884 1.000 0.875 CB 0.895 D: 10 30.524 2.215 0.858 0.904 1.000 0.889 N 1.761 E: 11 18.858 2.244 0.245 0.779 1.000 0.600 CB 1.668 11 residues pruned to eliminate duplicates F: 12 13.634 2.214 -0.006 0.696 0.909 0.727 CB 1.718 G: 12 10.513 2.248 -0.061 0.595 0.818 0.636 CB 1.676 12 residues pruned to eliminate duplicates H: 10 23.224 2.296 0.622 0.856 1.000 0.556 CB 1.533 10 residues pruned to eliminate duplicates I: 10 29.563 2.198 0.759 0.897 1.000 1.000 CB 1.824 9 residues pruned to eliminate duplicates J: 10 4.495 2.105 0.885 0.557 0.444 0.444 CB 0.804 9 residues pruned to eliminate duplicates K: 11 27.738 2.161 0.973 0.860 0.900 0.800 CB 1.681 11 residues pruned to eliminate duplicates L: 9 14.490 1.957 0.583 0.546 1.000 0.750 CB 1.581 M: 8 3.619 1.545 0.410 0.613 0.714 0.286 CB 0.789 N: 11 18.765 2.131 0.371 0.872 1.000 0.700 CB 1.481 11 residues pruned to eliminate duplicates O: 8 11.951 1.755 0.594 0.774 1.000 0.714 N 1.268 P: 9 12.007 2.219 0.735 0.745 0.875 0.750 CB 1.012 9 residues pruned to eliminate duplicates Q: 10 5.990 2.296 -0.126 0.712 0.778 0.667 CB 1.055 R: 13 13.511 1.979 0.389 0.781 0.917 0.583 CB 1.208 13 residues pruned to eliminate duplicates S: 7 8.525 1.811 0.465 0.789 0.833 0.833 CB 1.222 7 residues pruned to eliminate duplicates T: 12 18.731 2.072 0.643 0.863 0.818 0.636 CB 1.488 8 residues pruned to eliminate duplicates U: 10 18.194 2.206 0.590 0.906 1.000 0.889 CB 1.230 V: 8 9.395 2.389 0.062 0.642 1.000 0.429 CB 1.226 W: 7 11.773 2.006 0.507 0.845 1.000 0.667 CB 1.182 7 residues pruned to eliminate duplicates X: 11 11.369 2.178 0.182 0.709 1.000 0.800 CB 1.155 11 residues pruned to eliminate duplicates Y: 12 10.032 2.122 0.591 0.550 0.545 0.273 CB 1.564 12 residues pruned to eliminate duplicates Z: 7 7.883 2.271 0.498 0.744 0.667 0.667 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 7.167 1.810 0.475 0.702 0.833 0.667 CB 1.094 Z: 7 6.606 2.003 0.369 0.528 0.667 0.500 CB 1.436 Z: 8 4.407 2.195 0.042 0.720 0.857 0.714 CB 0.696 Z: 6 3.976 1.788 0.221 0.742 0.600 0.600 CB 1.092 Z: 10 5.841 1.908 0.153 0.773 1.000 0.889 CB 0.696 Z: 12 9.956 2.046 0.586 0.523 0.727 0.545 CB 1.243 12 residues pruned to eliminate duplicates Z: 7 5.364 2.019 0.178 0.561 0.833 0.500 CB 1.041 Z: 9 7.606 2.165 0.322 0.440 0.875 0.375 CB 1.142 Z: 9 10.525 1.855 0.791 0.835 0.875 0.750 CB 0.958 9 residues pruned to eliminate duplicates Z: 6 8.613 1.992 0.184 0.555 1.000 0.400 CB 1.549 6 residues pruned to eliminate duplicates Z: 11 11.088 2.291 0.079 0.589 0.900 0.700 CB 1.446 11 residues pruned to eliminate duplicates Z: 12 9.016 1.712 0.669 0.878 1.000 0.909 CB 0.691 11 residues pruned to eliminate duplicates Z: 6 9.829 2.176 0.411 0.479 0.800 0.800 O 1.828 Z: 6 2.452 1.480 0.661 0.434 0.800 0.600 CB 0.597 Z: 8 6.197 1.884 0.710 0.421 0.714 0.429 CB 1.106 Z: 7 4.301 1.180 0.807 0.620 0.833 0.667 O 0.882 Z: 7 7.127 2.247 0.646 0.832 0.833 0.667 CB 0.709 7 residues pruned to eliminate duplicates Z: 11 16.721 2.182 0.619 0.752 0.900 0.700 CB 1.329 11 residues pruned to eliminate duplicates Z: 10 3.312 1.603 0.240 0.301 0.667 0.444 CB 1.040 Z: 12 8.925 1.741 0.081 0.687 1.000 0.727 CB 1.204 Z: 8 5.489 2.108 -0.162 0.388 1.000 0.429 CB 1.322 Z: 12 9.459 2.112 0.169 0.443 0.818 0.455 CB 1.496 12 residues pruned to eliminate duplicates Z: 7 10.645 1.835 0.954 0.765 0.833 0.667 CB 1.150 Z: 11 10.091 1.674 0.247 0.824 1.000 0.800 N 1.154 11 residues pruned to eliminate duplicates Z: 12 11.249 2.172 0.664 0.623 0.727 0.545 CB 1.148 12 residues pruned to eliminate duplicates Z: 7 14.905 2.212 0.722 0.892 0.833 0.500 N 1.377 7 residues pruned to eliminate duplicates Z: 8 6.615 2.195 0.175 0.784 0.857 0.857 CB 0.880 8 residues pruned to eliminate duplicates Z: 7 8.325 2.471 0.142 0.769 0.833 0.833 CB 1.139 7 residues pruned to eliminate duplicates Z: 7 6.452 1.648 0.310 0.693 1.000 0.333 CB 1.023 Z: 6 11.832 1.994 0.801 0.836 1.000 0.800 CB 1.103 6 residues pruned to eliminate duplicates Z: 9 4.931 1.679 0.427 0.305 0.750 0.375 CB 1.205 Z: 6 3.131 1.905 0.220 0.275 0.600 0.200 CB 1.295 Z: 7 5.432 2.105 -0.163 0.530 0.833 0.500 CB 1.465 7 residues pruned to eliminate duplicates Z: 7 10.443 1.699 1.015 0.763 0.833 0.500 N 1.184 Z: 6 8.356 2.397 0.127 0.807 1.000 1.000 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 5.258 1.920 0.044 0.538 0.800 0.600 CB 1.414 Z: 6 3.344 1.855 0.469 0.404 0.600 0.600 CB 1.011 Z: 6 10.678 1.985 1.072 0.295 1.000 0.600 CB 1.461 Z: 8 7.817 1.645 0.932 0.595 0.714 0.714 N 1.189 8 residues pruned to eliminate duplicates Z: 6 8.901 2.017 0.036 0.702 1.000 0.800 O 1.584 7 residues pruned to eliminate duplicates Z: 10 7.111 1.629 0.603 0.478 0.667 0.556 N 1.392 Z: 7 8.844 2.122 0.302 0.714 0.833 0.833 CB 1.291 15 residues pruned to eliminate duplicates Z: 8 3.636 1.835 0.650 0.206 0.429 0.286 CB 1.501 Z: 12 9.043 1.753 0.052 0.669 1.000 0.636 CB 1.265 12 residues pruned to eliminate duplicates Z: 6 4.208 2.039 0.043 0.388 0.600 0.600 CB 1.660 Z: 9 5.978 1.923 0.293 0.348 0.875 0.625 CB 1.146 Z: 6 2.850 1.826 0.007 0.261 0.600 0.400 CB 1.519 Z: 6 3.134 1.756 0.179 0.505 0.600 0.600 CB 1.122 Z: 6 2.519 1.518 0.650 0.395 0.600 0.400 CB 0.838 Z: 6 6.652 1.683 0.607 0.518 0.800 0.400 N 1.351 Z: 15 6.592 1.762 0.463 0.346 0.643 0.429 CB 1.258 Z: 9 12.134 1.923 0.325 0.842 0.875 0.625 CB 1.434 9 residues pruned to eliminate duplicates Z: 9 2.566 1.949 0.142 0.674 0.750 0.750 CB 0.463 15 residues pruned to eliminate duplicates Z: 7 4.728 1.896 0.094 0.587 0.667 0.500 CB 1.284 7 residues pruned to eliminate duplicates Z: 6 2.656 1.818 0.466 0.272 0.600 0.400 CB 0.963 Z: 8 2.646 1.488 0.327 0.226 0.857 0.286 N 0.813 Z: 6 3.687 1.816 0.596 0.293 0.800 0.600 CB 0.897 Z: 13 6.817 1.918 0.359 0.261 0.750 0.583 CB 1.322 Z: 6 3.514 1.616 0.889 0.320 0.600 0.400 CB 1.046 Z: 8 7.725 1.785 0.323 0.851 0.857 0.571 CB 1.068 8 residues pruned to eliminate duplicates Z: 11 10.246 1.810 0.232 0.793 0.900 0.700 CB 1.249 12 residues pruned to eliminate duplicates Z: 6 3.333 1.814 -0.028 0.216 0.800 0.200 CB 1.476 Z: 7 5.059 1.670 0.450 0.758 1.000 0.667 CB 0.678 Z: 11 4.043 1.759 0.441 0.294 0.700 0.400 CB 0.908 Z: 11 3.141 1.586 0.733 0.107 0.500 0.200 N 1.191 Z: 19 11.437 1.952 0.246 0.456 0.778 0.444 CB 1.491 6 residues pruned to eliminate duplicates Z: 11 5.030 1.796 0.135 0.488 0.700 0.700 CB 1.129 11 residues pruned to eliminate duplicates Z: 7 5.964 1.847 0.088 0.613 0.833 0.667 CB 1.307 8 residues pruned to eliminate duplicates Z: 6 3.011 1.519 -0.041 0.698 0.800 0.600 CB 0.964 Z: 7 2.243 1.512 0.162 0.246 0.833 0.500 CB 0.838 Z: 8 5.564 1.568 0.892 0.303 0.857 0.429 N 1.031 Z: 9 2.363 1.769 0.179 0.281 0.750 0.625 CB 0.684 5 residues pruned to eliminate duplicates Z: 7 4.978 2.013 0.885 0.264 0.500 0.167 CB 1.402 Z: 10 7.378 1.762 0.283 0.787 1.000 0.889 CB 0.845 Z: 6 7.140 1.972 0.192 0.561 0.800 0.600 CB 1.601 Z: 6 3.049 1.683 0.327 0.403 0.600 0.400 CB 1.127 Z: 9 4.097 1.696 0.374 0.304 0.625 0.375 N 1.237 Z: 11 11.435 1.928 0.437 0.439 1.000 0.300 CB 1.390 Z: 6 3.160 1.624 -0.057 0.343 0.800 0.600 CB 1.368 Z: 7 2.316 1.303 0.791 0.340 0.500 0.167 N 0.964 Z: 8 6.779 1.759 0.537 0.646 0.857 0.429 CB 0.966 Z: 8 4.026 1.546 0.145 0.617 0.714 0.571 CB 1.077 Z: 9 3.347 1.343 0.636 0.571 0.750 0.250 CB 0.670 Z: 6 4.692 1.455 0.540 0.711 0.800 0.800 O 0.967 Z: 14 7.579 1.562 0.460 0.576 0.923 0.385 CB 0.928 7 residues pruned to eliminate duplicates 6 1.179 1.597 0.104 0.270 0.400 0.400 CB 0.972 ? Z: 13 10.223 1.918 0.644 0.448 0.667 0.500 N 1.481 13 residues pruned to eliminate duplicates Z: 16 4.212 1.784 0.445 0.148 0.667 0.267 CB 0.976 Z: 10 8.427 1.891 0.743 0.387 0.778 0.667 N 1.235 10 residues pruned to eliminate duplicates Z: 9 4.491 1.811 0.499 0.299 0.625 0.250 CB 1.172 Z: 7 4.631 1.973 0.683 0.413 0.500 0.500 CA 1.246 Z: 8 9.947 1.844 0.592 0.710 0.857 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 6 5.050 1.347 1.096 0.691 0.600 0.600 N 1.119 Z: 8 3.935 1.634 0.091 0.444 0.714 0.571 CB 1.237 Z: 7 4.484 1.619 0.301 0.371 0.833 0.667 CB 1.198 Z: 9 3.343 1.798 0.547 0.062 0.500 0.500 O 1.511 8 residues pruned to eliminate duplicates Z: 6 3.275 1.456 0.421 0.531 1.000 0.600 CB 0.686 Z: 9 4.835 1.716 0.485 0.459 0.625 0.250 CB 1.119 Z: 12 2.247 1.384 0.156 0.139 0.727 0.364 CB 0.910 Z: 6 2.851 1.162 0.089 0.701 1.000 0.800 O 0.839 Z: 6 2.978 1.539 0.543 0.341 0.600 0.400 N 1.111 Z: 7 6.954 2.036 0.312 0.374 0.833 0.500 CB 1.459 7 residues pruned to eliminate duplicates 8 1.288 1.268 0.409 0.203 0.429 0.429 O 0.904 ? Z: 14 5.487 1.667 0.201 0.355 0.769 0.462 CB 1.156 14 residues pruned to eliminate duplicates Z: 6 3.300 1.511 0.243 0.418 0.800 0.600 CB 1.071 Z: 10 4.286 1.421 0.326 0.262 0.778 0.556 CB 1.279 Z: 9 4.466 1.906 0.274 0.208 0.625 0.125 CB 1.470 Z: 9 13.199 2.017 0.575 0.630 0.875 0.375 CB 1.486 Using tripeptides from previous cycle as seeds Z: 7 6.448 1.953 0.178 0.560 0.833 0.833 CB 1.295 7 residues pruned to eliminate duplicates Z: 9 5.509 1.722 0.281 0.659 1.000 0.750 CB 0.761 9 residues pruned to eliminate duplicates Z: 8 5.484 1.806 0.211 0.411 0.857 0.286 CB 1.215 8 residues pruned to eliminate duplicates Z: 8 8.097 1.837 0.746 0.651 1.000 0.429 CB 0.829 8 residues pruned to eliminate duplicates Z: 8 9.385 1.951 0.556 0.397 1.000 0.429 CB 1.303 6 residues pruned to eliminate duplicates Z: 6 2.701 1.351 0.665 0.306 0.600 0.600 O 1.111 6 residues pruned to eliminate duplicates Z: 6 7.164 2.007 0.283 0.614 0.800 0.600 CB 1.396 6 residues pruned to eliminate duplicates Z: 7 4.091 2.119 0.213 0.333 0.667 0.333 CB 1.171 7 residues pruned to eliminate duplicates Z: 11 7.591 1.810 0.051 0.640 0.800 0.600 CB 1.383 11 residues pruned to eliminate duplicates Z: 10 11.913 1.921 0.336 0.662 0.889 0.444 CB 1.498 10 residues pruned to eliminate duplicates Z: 11 11.065 1.870 0.196 0.689 0.900 0.800 CB 1.462 11 residues pruned to eliminate duplicates Z: 10 10.413 1.959 0.123 0.641 0.889 0.444 O 1.556 10 residues pruned to eliminate duplicates Z: 11 10.947 1.859 0.203 0.703 0.900 0.600 N 1.430 11 residues pruned to eliminate duplicates Z: 11 10.882 1.825 0.236 0.717 0.900 0.700 CB 1.392 11 residues pruned to eliminate duplicates Z: 11 14.284 1.894 0.432 0.695 0.900 0.700 CB 1.547 10 residues pruned to eliminate duplicates Z: 11 9.290 1.843 0.122 0.661 0.800 0.700 CB 1.530 11 residues pruned to eliminate duplicates Z: 9 4.785 1.830 0.097 0.456 0.625 0.375 O 1.411 9 residues pruned to eliminate duplicates Z: 8 5.174 1.870 0.241 0.510 0.571 0.429 O 1.460 8 residues pruned to eliminate duplicates Z: 8 5.343 1.805 0.173 0.428 0.714 0.429 N 1.439 8 residues pruned to eliminate duplicates Z: 12 5.905 1.738 0.214 0.431 0.636 0.455 O 1.425 12 residues pruned to eliminate duplicates Z: 7 4.153 1.887 -0.052 0.526 0.667 0.667 O 1.386 7 residues pruned to eliminate duplicates Z: 8 5.382 1.835 0.235 0.359 0.714 0.571 N 1.463 8 residues pruned to eliminate duplicates Z: 7 8.360 1.937 0.219 0.613 0.833 0.833 O 1.559 7 residues pruned to eliminate duplicates Z: 7 4.497 1.472 0.694 0.368 0.833 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 6.020 1.882 1.000 0.298 0.600 0.200 CB 1.493 Z: 7 7.785 1.777 0.551 0.496 0.833 0.500 CB 1.389 5 residues pruned to eliminate duplicates Z: 6 3.435 1.833 0.246 0.303 0.600 0.400 CB 1.395 3 residues pruned to eliminate duplicates Z: 6 4.644 1.598 0.265 0.422 0.800 0.400 O 1.393 5 residues pruned to eliminate duplicates Z: 6 3.273 1.958 0.188 0.262 0.600 0.400 O 1.377 6 residues pruned to eliminate duplicates Z: 11 9.189 2.275 -0.068 0.650 0.800 0.500 CB 1.490 11 residues pruned to eliminate duplicates Z: 13 12.845 2.250 -0.026 0.655 0.917 0.667 CB 1.597 12 residues pruned to eliminate duplicates Z: 7 8.494 1.621 0.694 0.667 1.000 0.167 CB 1.082 7 residues pruned to eliminate duplicates Z: 8 5.055 1.666 0.501 0.628 0.857 0.571 CB 0.790 8 residues pruned to eliminate duplicates Z: 13 6.465 1.673 0.445 0.400 0.833 0.333 CB 1.030 12 residues pruned to eliminate duplicates Z: 6 5.577 1.681 0.373 0.654 0.800 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 6 5.611 1.687 1.044 0.690 0.800 0.600 CB 0.764 6 residues pruned to eliminate duplicates Z: 6 4.083 1.760 0.694 0.397 0.600 0.400 CB 1.139 6 residues pruned to eliminate duplicates Z: 8 4.498 1.590 0.217 0.452 0.857 0.143 N 1.077 7 residues pruned to eliminate duplicates Z: 7 8.576 1.702 0.362 0.711 1.000 0.667 CB 1.247 15 residues pruned to eliminate duplicates Z: 8 8.315 1.759 0.410 0.680 0.857 0.571 CB 1.253 7 residues pruned to eliminate duplicates Z: 7 8.023 1.734 0.504 0.681 0.833 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 9 8.971 1.734 0.419 0.680 0.875 0.625 CB 1.249 9 residues pruned to eliminate duplicates Z: 8 7.771 1.757 0.328 0.604 0.857 0.429 CB 1.330 8 residues pruned to eliminate duplicates 7 1.746 1.319 0.149 0.487 0.667 0.000 N 0.715 ? Z: 7 4.947 1.491 0.054 0.733 0.833 0.000 CB 1.251 Z: 6 4.092 1.318 0.382 0.595 1.000 0.400 CB 0.918 5 residues pruned to eliminate duplicates Z: 7 3.607 1.391 0.133 0.618 1.000 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 6 6.593 1.819 0.598 0.649 0.800 0.200 CB 1.104 6 residues pruned to eliminate duplicates Z: 8 10.806 1.793 0.803 0.607 0.857 0.429 N 1.332 14 residues pruned to eliminate duplicates Z: 8 13.039 1.802 0.839 0.858 1.000 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 7 12.445 1.890 0.780 0.805 0.833 0.667 CB 1.389 7 residues pruned to eliminate duplicates Z: 12 4.107 1.785 0.660 0.085 0.636 0.364 CB 1.123 Z: 12 11.409 2.202 0.382 0.622 0.636 0.364 CB 1.584 21 residues pruned to eliminate duplicates Z: 11 17.046 2.279 0.322 0.833 0.900 0.700 CB 1.491 14 residues pruned to eliminate duplicates Z: 9 16.878 2.068 0.418 0.883 1.000 0.750 CB 1.472 8 residues pruned to eliminate duplicates Z: 11 18.161 2.079 0.431 0.823 0.900 0.700 CB 1.622 11 residues pruned to eliminate duplicates Z: 12 14.680 2.253 0.490 0.570 0.727 0.364 CB 1.694 23 residues pruned to eliminate duplicates Z: 18 14.989 1.990 0.555 0.477 0.824 0.412 CB 1.460 18 residues pruned to eliminate duplicates Z: 9 7.726 2.197 0.428 0.523 0.625 0.125 CB 1.363 9 residues pruned to eliminate duplicates Z: 13 13.115 2.191 0.613 0.520 0.750 0.333 CB 1.401 13 residues pruned to eliminate duplicates Z: 16 14.741 2.125 0.553 0.492 0.800 0.467 CB 1.453 16 residues pruned to eliminate duplicates Z: 10 7.114 1.610 0.911 0.259 0.889 0.222 CB 1.143 Z: 11 15.716 2.039 0.639 0.674 0.900 0.600 CB 1.406 17 residues pruned to eliminate duplicates Z: 13 10.427 1.833 0.634 0.514 0.750 0.417 CB 1.321 13 residues pruned to eliminate duplicates Z: 8 9.421 2.212 0.295 0.587 0.714 0.286 CB 1.601 8 residues pruned to eliminate duplicates Z: 8 7.415 2.223 0.312 0.310 0.714 0.429 N 1.660 8 residues pruned to eliminate duplicates Z: 12 12.726 1.914 0.704 0.744 0.727 0.455 CB 1.300 12 residues pruned to eliminate duplicates Z: 11 10.489 2.116 0.694 0.546 0.800 0.500 CB 1.106 11 residues pruned to eliminate duplicates Z: 13 5.982 1.894 0.312 0.402 0.750 0.500 CB 1.028 14 residues pruned to eliminate duplicates Z: 13 12.775 1.924 0.461 0.657 0.917 0.333 CB 1.237 12 residues pruned to eliminate duplicates Z: 12 14.365 1.994 0.415 0.690 0.909 0.545 CB 1.419 12 residues pruned to eliminate duplicates Z: 6 5.175 1.955 0.138 0.454 0.800 0.400 CB 1.364 Z: 13 18.358 2.045 0.687 0.737 0.917 0.500 N 1.355 19 residues pruned to eliminate duplicates Z: 7 6.079 2.018 0.690 0.683 0.500 0.167 N 1.230 7 residues pruned to eliminate duplicates Z: 13 6.875 1.950 0.140 0.349 0.750 0.250 CB 1.403 13 residues pruned to eliminate duplicates Z: 10 15.793 2.155 0.555 0.868 0.778 0.556 CB 1.476 10 residues pruned to eliminate duplicates Z: 9 13.307 2.078 0.634 0.806 0.750 0.625 N 1.414 9 residues pruned to eliminate duplicates Z: 7 14.625 2.190 0.823 0.688 1.000 1.000 CB 1.259 7 residues pruned to eliminate duplicates Z: 13 13.407 2.058 0.497 0.576 0.833 0.417 N 1.402 13 residues pruned to eliminate duplicates Z: 7 11.812 2.218 0.461 0.714 0.833 0.500 CB 1.471 7 residues pruned to eliminate duplicates Z: 12 8.077 2.240 0.559 0.445 0.636 0.364 CB 1.160 12 residues pruned to eliminate duplicates Z: 12 13.070 2.145 0.502 0.626 0.818 0.364 CB 1.328 12 residues pruned to eliminate duplicates Z: 9 34.230 2.334 1.131 0.743 1.000 0.750 CB 1.958 10 residues pruned to eliminate duplicates Z: 9 18.231 2.226 0.920 0.781 0.875 0.500 CB 1.346 9 residues pruned to eliminate duplicates Z: 11 28.827 2.139 0.880 0.817 1.000 0.700 CB 1.722 11 residues pruned to eliminate duplicates Z: 11 25.400 2.173 0.975 0.785 0.900 0.800 CB 1.618 11 residues pruned to eliminate duplicates Z: 10 31.340 2.308 0.996 0.791 1.000 0.889 N 1.757 10 residues pruned to eliminate duplicates Z: 10 28.340 2.223 0.833 0.805 1.000 0.556 CB 1.777 10 residues pruned to eliminate duplicates Z: 12 22.223 2.084 0.937 0.741 0.909 0.636 CB 1.472 12 residues pruned to eliminate duplicates Z: 10 32.020 2.205 1.174 0.857 1.000 0.889 CB 1.640 10 residues pruned to eliminate duplicates Z: 6 2.863 1.540 0.314 0.205 0.800 0.200 N 1.123 5 residues pruned to eliminate duplicates Z: 8 2.879 1.526 0.256 0.357 0.571 0.286 CB 1.158 8 residues pruned to eliminate duplicates Z: 7 4.622 1.643 0.445 0.393 0.833 0.500 CB 1.068 6 residues pruned to eliminate duplicates Z: 7 9.038 1.674 1.305 0.490 0.833 0.500 N 1.159 7 residues pruned to eliminate duplicates Z: 9 8.940 1.785 0.654 0.499 0.750 0.250 N 1.429 9 residues pruned to eliminate duplicates Z: 8 8.491 1.818 0.511 0.418 1.000 0.143 N 1.272 8 residues pruned to eliminate duplicates Z: 7 9.827 2.180 0.523 0.393 0.833 0.333 CB 1.623 8 residues pruned to eliminate duplicates Z: 6 14.220 1.923 0.917 0.708 1.000 0.600 CB 1.428 7 residues pruned to eliminate duplicates Z: 6 5.262 1.932 0.426 0.555 0.600 0.200 CB 1.350 6 residues pruned to eliminate duplicates 211 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 8 D: 6 E: 8 F: 12 G: 6 H: 8 I: 12 J: 9 K: 6 L: 12 M: 13 N: 8 O: 8 P: 8 Q: 12 R: 12 S: 13 T: 10 U: 11 V: 7 W: 7 CC for partial structure against native data = 15.44 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.549, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.630, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.680, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.666, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.662, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2805 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 574 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 17.091 2.346 0.608 0.823 0.875 0.750 CB 1.384 B: 12 17.568 2.177 0.743 0.789 0.818 0.636 CB 1.324 C: 10 9.265 1.986 0.680 0.675 0.778 0.556 CB 1.013 D: 12 16.462 2.256 0.422 0.783 0.909 0.727 CB 1.327 12 residues pruned to eliminate duplicates E: 11 19.002 2.382 0.321 0.815 0.900 0.800 CB 1.613 10 residues pruned to eliminate duplicates F: 11 23.597 2.135 0.783 0.906 1.000 1.000 CB 1.394 G: 10 16.513 2.328 0.412 0.803 0.889 0.667 CB 1.445 10 residues pruned to eliminate duplicates H: 7 10.660 2.091 0.500 0.736 0.833 0.667 CB 1.347 I: 9 26.249 2.282 0.961 0.858 0.875 0.750 CB 1.745 9 residues pruned to eliminate duplicates J: 9 13.299 1.948 0.762 0.635 0.875 0.375 O 1.379 K: 11 16.055 2.345 0.397 0.683 0.800 0.500 CB 1.638 11 residues pruned to eliminate duplicates L: 12 12.759 2.249 0.233 0.572 0.909 0.636 CB 1.423 M: 9 21.926 2.224 0.585 0.866 1.000 1.000 CB 1.610 10 residues pruned to eliminate duplicates N: 11 13.381 2.191 0.383 0.681 1.000 0.900 CB 1.182 12 residues pruned to eliminate duplicates O: 8 12.744 1.918 0.769 0.750 0.857 0.571 CB 1.324 11 residues pruned to eliminate duplicates P: 6 5.569 1.999 -0.178 0.658 1.000 0.600 N 1.309 5 residues pruned to eliminate duplicates Q: 8 6.961 2.083 0.170 0.790 0.857 0.429 CB 0.977 6 residues pruned to eliminate duplicates R: 14 9.328 2.039 0.121 0.313 0.846 0.538 CB 1.645 14 residues pruned to eliminate duplicates S: 8 3.537 2.009 0.124 0.345 0.571 0.286 CB 1.226 T: 11 8.492 1.865 0.435 0.818 0.700 0.700 CB 1.088 U: 8 10.995 2.132 0.549 0.646 0.857 0.429 CB 1.281 8 residues pruned to eliminate duplicates V: 7 7.840 1.844 0.464 0.748 0.833 0.833 CB 1.141 W: 12 14.062 2.304 0.195 0.728 0.727 0.455 CB 1.723 12 residues pruned to eliminate duplicates X: 6 4.418 1.723 0.499 0.555 0.800 0.600 CB 0.906 Y: 7 9.423 2.022 0.333 0.568 0.833 0.667 CB 1.604 Z: 11 14.725 2.283 0.413 0.597 0.700 0.500 CB 1.880 12 residues pruned to eliminate duplicates Z: 8 6.203 1.862 0.215 0.877 1.000 0.857 CB 0.752 Z: 9 8.282 1.913 0.625 0.708 0.750 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 6 2.004 1.863 -0.183 0.429 0.800 0.200 O 0.792 Z: 11 18.551 2.041 0.685 0.882 1.000 0.900 CB 1.234 8 residues pruned to eliminate duplicates Z: 7 10.810 1.980 0.246 0.885 0.833 0.833 CB 1.551 8 residues pruned to eliminate duplicates Z: 7 7.929 1.991 0.262 0.404 1.000 0.500 CB 1.426 Z: 6 3.417 1.798 0.467 0.298 0.600 0.400 CB 1.210 Z: 7 4.920 1.825 -0.117 0.694 0.833 0.333 CB 1.253 Z: 7 4.512 1.753 0.258 0.303 0.833 0.333 CB 1.248 Z: 8 10.112 1.969 0.640 0.505 0.714 0.571 N 1.650 Z: 9 11.038 1.933 0.497 0.696 0.875 0.375 CB 1.289 7 residues pruned to eliminate duplicates Z: 9 16.785 2.019 0.575 0.829 1.000 0.625 CB 1.405 9 residues pruned to eliminate duplicates Z: 10 13.021 1.966 0.422 0.647 0.889 0.556 CB 1.522 10 residues pruned to eliminate duplicates Z: 11 10.502 2.289 0.341 0.532 0.800 0.400 CB 1.310 9 residues pruned to eliminate duplicates Z: 12 7.357 2.048 0.094 0.465 1.000 0.545 CB 1.026 6 residues pruned to eliminate duplicates Z: 11 10.924 2.103 0.630 0.793 0.600 0.500 CB 1.298 10 residues pruned to eliminate duplicates Z: 6 4.788 1.992 -0.017 0.412 0.800 0.200 CB 1.499 Z: 6 4.677 1.688 0.771 0.443 0.600 0.600 CB 1.237 Z: 6 7.324 1.817 0.366 0.722 1.000 0.600 CB 1.080 Z: 7 5.219 1.944 -0.007 0.677 0.833 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 8 7.416 1.698 0.130 0.785 0.857 0.571 CB 1.326 Z: 8 5.943 2.429 -0.398 0.836 1.000 0.857 CB 1.149 Z: 10 3.932 1.657 0.236 0.340 0.778 0.556 CB 0.979 Z: 7 7.037 1.864 0.077 0.694 0.833 0.500 CB 1.438 7 residues pruned to eliminate duplicates Z: 7 5.300 1.788 0.584 0.469 0.667 0.500 N 1.183 Z: 7 15.754 2.100 0.895 0.740 1.000 0.500 CB 1.304 6 residues pruned to eliminate duplicates Z: 8 7.385 1.601 0.514 0.795 0.857 0.714 CB 1.037 8 residues pruned to eliminate duplicates Z: 8 5.110 1.928 0.204 0.221 0.857 0.571 N 1.346 Z: 8 6.119 1.750 0.319 0.690 0.714 0.571 CB 1.178 8 residues pruned to eliminate duplicates Z: 9 6.185 1.776 0.600 0.400 0.750 0.375 CB 1.139 6 residues pruned to eliminate duplicates Z: 12 8.465 1.900 0.259 0.453 0.909 0.636 CB 1.232 Z: 9 10.114 2.017 0.505 0.850 1.000 0.750 CB 0.873 9 residues pruned to eliminate duplicates Z: 8 3.677 1.341 0.040 0.707 0.857 0.857 CB 0.963 Z: 9 15.900 1.935 0.946 0.679 0.875 0.750 N 1.447 10 residues pruned to eliminate duplicates Z: 7 5.426 1.822 0.366 0.803 0.833 0.833 CB 0.819 7 residues pruned to eliminate duplicates Z: 10 12.662 2.312 0.316 0.461 0.889 0.556 CB 1.624 Z: 6 6.949 1.899 0.422 0.502 0.800 0.600 N 1.436 7 residues pruned to eliminate duplicates Z: 10 19.724 2.273 0.355 0.849 0.889 0.778 N 1.781 10 residues pruned to eliminate duplicates Z: 7 5.669 1.810 0.520 0.393 0.667 0.167 N 1.413 Z: 6 3.839 2.325 0.047 0.347 1.000 0.600 CB 0.833 6 residues pruned to eliminate duplicates Z: 10 21.354 2.139 0.673 0.827 1.000 0.667 CB 1.499 10 residues pruned to eliminate duplicates Z: 9 3.149 1.813 0.094 0.437 0.875 0.625 CB 0.684 9 residues pruned to eliminate duplicates Z: 7 8.422 1.898 0.231 0.559 0.833 0.667 O 1.667 Z: 7 6.591 1.727 0.307 0.487 0.833 0.667 CB 1.450 Z: 8 6.513 1.580 0.381 0.729 0.857 0.714 CB 1.070 8 residues pruned to eliminate duplicates 7 1.423 1.785 0.353 0.183 0.833 0.333 CB 0.423 ? Z: 8 12.124 1.925 0.454 0.597 1.000 0.714 CA 1.493 Z: 15 6.712 1.858 0.196 0.302 0.786 0.429 CB 1.281 15 residues pruned to eliminate duplicates Z: 9 8.708 1.978 0.159 0.544 1.000 0.500 CB 1.287 5 residues pruned to eliminate duplicates Z: 6 3.818 1.676 0.111 0.496 0.800 0.600 CB 1.151 Z: 11 8.052 1.395 0.737 0.657 0.900 0.700 O 1.009 Z: 9 16.363 2.211 0.511 0.894 1.000 0.875 CB 1.242 14 residues pruned to eliminate duplicates Z: 8 4.687 1.886 0.067 0.576 0.571 0.429 CB 1.432 6 residues pruned to eliminate duplicates Z: 7 3.134 1.873 -0.023 0.349 0.833 0.333 N 0.987 Z: 10 4.707 1.678 -0.103 0.575 0.889 0.556 CB 1.090 Z: 7 3.702 1.621 0.408 0.403 0.667 0.500 CB 1.101 Z: 6 4.468 1.848 0.560 0.317 0.600 0.600 CB 1.413 Z: 8 4.357 1.680 0.507 0.301 0.714 0.143 CB 1.136 Z: 6 4.690 1.565 0.595 0.469 0.800 0.600 C 1.085 6 residues pruned to eliminate duplicates Z: 6 9.268 1.894 0.583 0.649 0.800 0.400 N 1.503 5 residues pruned to eliminate duplicates Z: 6 2.825 1.413 0.631 0.487 0.800 0.400 CB 0.694 Z: 9 4.999 1.826 0.081 0.255 0.875 0.375 CB 1.356 Z: 6 9.670 1.899 0.465 0.591 1.000 0.600 CB 1.424 Z: 6 3.322 1.299 0.406 0.537 0.800 0.600 CB 0.980 Z: 8 3.837 1.637 0.180 0.306 0.714 0.143 O 1.304 5 residues pruned to eliminate duplicates Z: 6 10.102 1.980 0.671 0.743 0.800 0.800 CB 1.373 7 residues pruned to eliminate duplicates Z: 6 8.942 1.771 1.391 0.463 0.800 0.400 C 1.226 Z: 6 4.029 2.018 0.627 0.250 0.600 0.200 CB 1.219 6 residues pruned to eliminate duplicates Z: 12 15.939 2.150 0.366 0.699 0.909 0.545 CB 1.501 12 residues pruned to eliminate duplicates Z: 10 3.116 1.446 0.509 0.217 0.556 0.333 N 1.196 Z: 8 11.533 2.276 0.652 0.823 0.571 0.429 CB 1.534 8 residues pruned to eliminate duplicates Z: 6 2.102 1.256 0.166 0.328 1.000 0.400 CB 0.776 Z: 6 3.363 1.592 0.719 0.458 0.600 0.400 N 0.956 Z: 7 11.470 1.820 0.725 0.790 0.833 0.833 O 1.388 6 residues pruned to eliminate duplicates Z: 6 5.092 1.765 0.547 0.295 0.800 0.400 CB 1.311 6 residues pruned to eliminate duplicates Z: 10 6.078 1.999 0.007 0.554 0.778 0.556 CB 1.227 9 residues pruned to eliminate duplicates Z: 13 8.255 1.869 0.291 0.409 0.833 0.500 CB 1.304 12 residues pruned to eliminate duplicates Z: 7 7.548 1.890 0.164 0.640 1.000 0.833 CB 1.229 7 residues pruned to eliminate duplicates Z: 9 4.824 1.933 -0.044 0.366 0.875 0.375 CB 1.218 9 residues pruned to eliminate duplicates 7 1.747 1.438 0.019 0.289 0.667 0.333 N 0.925 ? Z: 9 2.759 1.743 0.369 0.277 0.500 0.250 CB 1.052 Z: 6 4.403 1.906 0.015 0.395 0.800 0.400 O 1.421 6 residues pruned to eliminate duplicates Z: 6 3.164 1.717 0.312 0.315 0.800 0.600 CB 0.963 Z: 10 4.120 1.874 0.325 0.189 0.667 0.333 CB 1.203 Z: 6 3.158 1.444 0.435 0.669 0.800 0.600 O 0.729 Z: 8 9.783 1.824 0.318 0.731 1.000 0.571 CB 1.250 Z: 8 9.268 1.586 0.609 0.775 0.857 0.429 CB 1.256 Z: 10 7.703 1.838 0.538 0.369 0.778 0.667 O 1.344 Z: 8 8.484 2.114 0.285 0.514 1.000 0.429 CB 1.165 8 residues pruned to eliminate duplicates Z: 6 3.043 1.662 -0.269 0.542 1.000 0.800 CB 1.076 Z: 6 3.440 1.802 0.341 0.246 0.600 0.400 N 1.423 Z: 7 2.082 1.489 0.039 0.245 0.833 0.500 CB 0.884 Z: 9 8.827 1.847 0.207 0.866 0.875 0.750 O 1.171 Z: 7 5.786 1.323 0.521 0.600 1.000 0.667 CB 1.067 Z: 7 3.424 1.496 0.610 0.372 0.667 0.333 N 0.999 Z: 10 5.282 1.757 0.297 0.445 0.667 0.333 N 1.227 9 residues pruned to eliminate duplicates Z: 13 15.163 2.233 0.182 0.614 1.000 0.667 CB 1.488 14 residues pruned to eliminate duplicates Z: 9 2.165 1.594 0.187 0.200 0.625 0.125 CB 0.925 Z: 16 9.569 2.063 0.145 0.546 0.800 0.467 CB 1.250 16 residues pruned to eliminate duplicates Z: 7 2.522 1.775 0.300 0.343 0.500 0.167 CB 1.059 Z: 8 5.450 1.373 0.246 0.529 1.000 0.429 CB 1.170 Z: 15 5.696 1.806 0.510 0.345 0.714 0.357 CB 0.925 Z: 6 4.593 1.377 0.633 0.799 1.000 1.000 CB 0.704 Z: 15 12.367 2.043 0.529 0.573 0.786 0.643 CB 1.255 15 residues pruned to eliminate duplicates Z: 6 7.707 1.795 0.551 0.690 0.800 0.600 CB 1.301 Z: 7 3.709 1.348 0.077 0.485 1.000 0.500 O 1.058 Z: 6 2.274 1.757 0.019 0.293 0.600 0.600 N 1.194 Z: 8 2.564 1.479 0.725 0.261 0.714 0.429 N 0.699 Z: 6 2.545 1.666 0.251 0.120 0.800 0.200 N 1.100 6 1.729 1.778 0.349 0.365 0.400 0.200 CB 0.932 ? Z: 6 3.777 1.364 0.052 0.615 1.000 0.400 N 1.055 Z: 6 3.178 1.720 0.332 0.441 0.800 0.400 CB 0.824 Z: 6 3.762 1.832 0.195 0.451 0.600 0.400 CB 1.348 Z: 7 10.923 2.199 0.758 0.702 0.833 0.500 CB 1.152 Z: 10 8.202 1.941 0.290 0.363 0.889 0.556 CB 1.424 10 residues pruned to eliminate duplicates Z: 7 5.552 1.466 -0.005 0.751 1.000 0.667 O 1.243 Z: 10 3.018 1.438 0.527 0.228 0.556 0.333 CB 1.133 Z: 9 7.568 1.465 0.124 0.833 1.000 0.750 CB 1.219 Z: 7 4.938 1.465 0.490 0.568 0.833 0.333 N 1.037 Z: 10 2.805 1.470 0.782 0.232 0.556 0.222 CB 0.878 Z: 7 2.596 2.048 0.477 0.089 0.500 0.333 N 1.190 Z: 11 3.753 1.636 0.429 0.209 0.700 0.500 CB 1.022 10 residues pruned to eliminate duplicates Z: 7 4.450 2.142 0.632 0.177 0.500 0.333 N 1.535 7 residues pruned to eliminate duplicates Z: 7 3.259 1.426 0.271 0.505 0.833 0.667 CB 0.876 6 1.635 1.646 0.415 0.269 0.400 0.400 N 1.021 ? Using tripeptides from previous cycle as seeds Z: 6 12.483 2.243 0.410 0.657 1.000 0.600 CB 1.525 5 residues pruned to eliminate duplicates Z: 8 13.205 2.026 0.598 0.781 1.000 0.714 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 16.492 2.073 0.830 0.868 1.000 0.833 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 14.761 2.030 0.644 0.778 1.000 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 9 14.758 1.984 0.799 0.856 1.000 0.750 CB 1.078 8 residues pruned to eliminate duplicates Z: 8 15.924 1.976 0.728 0.857 1.000 0.857 CB 1.300 8 residues pruned to eliminate duplicates Z: 6 6.440 2.075 0.512 0.546 0.600 0.600 CB 1.463 8 residues pruned to eliminate duplicates Z: 8 3.301 1.862 0.323 0.304 0.714 0.286 CB 0.882 8 residues pruned to eliminate duplicates Z: 6 2.944 1.816 0.205 0.221 1.000 0.600 CB 0.835 6 residues pruned to eliminate duplicates Z: 11 3.574 1.989 0.130 0.175 0.800 0.100 CB 0.931 11 residues pruned to eliminate duplicates Z: 13 3.167 1.750 0.342 0.085 0.667 0.250 CB 0.998 13 residues pruned to eliminate duplicates Z: 15 4.267 1.822 0.362 0.077 0.714 0.286 CB 1.115 11 residues pruned to eliminate duplicates Z: 6 2.050 1.588 -0.070 0.304 0.600 0.400 O 1.288 Z: 7 5.757 1.543 0.479 0.420 0.833 0.333 O 1.344 Z: 7 4.495 1.728 0.395 0.371 0.667 0.333 CB 1.311 7 residues pruned to eliminate duplicates Z: 9 8.241 2.013 0.539 0.308 0.875 0.250 CB 1.329 9 residues pruned to eliminate duplicates Z: 11 8.344 1.702 0.155 0.573 0.900 0.700 CB 1.389 10 residues pruned to eliminate duplicates Z: 8 8.527 1.782 0.160 0.636 1.000 0.857 O 1.373 8 residues pruned to eliminate duplicates Z: 9 7.151 1.834 0.114 0.690 0.750 0.625 O 1.386 9 residues pruned to eliminate duplicates Z: 8 5.574 1.737 0.176 0.716 0.714 0.571 N 1.188 8 residues pruned to eliminate duplicates Z: 10 9.423 1.840 0.345 0.584 0.778 0.444 CB 1.504 8 residues pruned to eliminate duplicates Z: 10 7.605 1.816 0.343 0.611 0.667 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 6 3.594 1.827 0.237 0.216 0.800 0.200 O 1.242 6 residues pruned to eliminate duplicates Z: 11 11.455 1.823 0.167 0.644 1.000 0.800 O 1.488 11 residues pruned to eliminate duplicates Z: 11 11.468 1.790 0.152 0.629 1.000 0.800 N 1.558 10 residues pruned to eliminate duplicates Z: 6 3.167 1.756 0.413 0.281 0.600 0.200 CB 1.218 7 residues pruned to eliminate duplicates Z: 7 3.053 1.331 0.556 0.335 0.833 0.667 N 0.865 7 residues pruned to eliminate duplicates Z: 11 4.891 1.644 0.234 0.409 0.700 0.500 O 1.197 7 residues pruned to eliminate duplicates Z: 8 7.503 1.479 0.810 0.455 0.857 0.143 CB 1.294 6 residues pruned to eliminate duplicates Z: 7 2.925 1.618 0.323 0.266 0.667 0.000 CB 1.093 Z: 7 5.756 1.733 0.856 0.250 0.667 0.333 CB 1.461 7 residues pruned to eliminate duplicates Z: 6 4.579 1.603 0.556 0.404 1.000 0.200 CB 0.908 11 residues pruned to eliminate duplicates Z: 6 4.633 1.848 0.085 0.336 1.000 0.600 CB 1.237 6 residues pruned to eliminate duplicates Z: 10 7.587 1.996 0.544 0.284 0.667 0.444 CB 1.570 9 residues pruned to eliminate duplicates Z: 7 4.695 1.736 0.386 0.454 0.667 0.500 O 1.253 4 residues pruned to eliminate duplicates Z: 6 5.539 1.727 0.400 0.426 0.800 0.400 O 1.382 7 residues pruned to eliminate duplicates Z: 7 9.440 1.803 0.698 0.532 0.833 0.500 CB 1.464 7 residues pruned to eliminate duplicates Z: 14 11.632 2.210 0.041 0.577 0.846 0.615 CB 1.539 14 residues pruned to eliminate duplicates Z: 11 11.994 2.218 0.172 0.669 0.900 0.700 CB 1.388 11 residues pruned to eliminate duplicates Z: 14 12.213 2.124 0.199 0.555 0.923 0.615 CB 1.365 14 residues pruned to eliminate duplicates Z: 13 11.907 2.158 0.228 0.550 0.917 0.500 CB 1.348 13 residues pruned to eliminate duplicates Z: 13 15.340 2.244 0.247 0.634 0.917 0.667 CB 1.523 13 residues pruned to eliminate duplicates Z: 11 8.494 2.281 -0.012 0.436 0.900 0.400 CB 1.414 11 residues pruned to eliminate duplicates Z: 10 6.945 1.725 0.271 0.527 0.778 0.333 CB 1.322 8 residues pruned to eliminate duplicates Z: 7 12.830 1.773 0.675 0.856 1.000 0.667 N 1.300 8 residues pruned to eliminate duplicates Z: 8 7.120 1.623 0.346 0.727 0.857 0.714 O 1.172 8 residues pruned to eliminate duplicates Z: 10 9.747 1.734 0.427 0.581 0.889 0.444 CB 1.366 10 residues pruned to eliminate duplicates Z: 7 6.530 1.673 0.395 0.523 0.833 0.500 O 1.340 7 residues pruned to eliminate duplicates Z: 8 6.408 1.709 0.467 0.687 0.714 0.286 N 1.139 8 residues pruned to eliminate duplicates Z: 12 5.693 1.605 0.257 0.442 0.818 0.273 CB 1.105 10 residues pruned to eliminate duplicates Z: 7 5.615 1.772 0.095 0.664 1.000 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 7 4.555 1.624 0.291 0.464 0.833 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 13 7.097 1.562 0.440 0.489 0.750 0.250 CB 1.227 11 residues pruned to eliminate duplicates Z: 9 7.792 1.678 0.310 0.643 0.875 0.750 CB 1.253 8 residues pruned to eliminate duplicates Z: 7 7.575 1.825 0.379 0.755 1.000 0.833 CB 0.980 7 residues pruned to eliminate duplicates Z: 7 8.674 1.834 0.385 0.711 1.000 0.333 CB 1.151 9 residues pruned to eliminate duplicates Z: 7 9.123 2.003 0.533 0.744 0.833 0.667 CB 1.170 6 residues pruned to eliminate duplicates Z: 7 12.103 1.994 0.538 0.827 1.000 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 8 7.553 1.906 0.193 0.698 0.857 0.714 CB 1.223 8 residues pruned to eliminate duplicates Z: 8 8.936 1.936 0.419 0.803 0.857 0.714 CB 1.101 8 residues pruned to eliminate duplicates Z: 12 15.576 2.413 0.394 0.682 0.818 0.545 CB 1.443 12 residues pruned to eliminate duplicates Z: 8 12.121 2.550 0.238 0.510 0.714 0.286 CB 2.012 8 residues pruned to eliminate duplicates Z: 12 13.515 2.282 0.232 0.628 0.818 0.545 CB 1.571 12 residues pruned to eliminate duplicates Z: 13 13.054 2.308 0.281 0.520 0.833 0.500 CB 1.500 13 residues pruned to eliminate duplicates Z: 16 13.135 2.169 0.272 0.527 0.800 0.333 CB 1.496 16 residues pruned to eliminate duplicates Z: 15 12.926 2.078 0.551 0.516 0.643 0.429 CB 1.641 15 residues pruned to eliminate duplicates Z: 14 14.892 2.187 0.471 0.533 0.846 0.462 CB 1.470 14 residues pruned to eliminate duplicates Z: 14 12.904 2.253 0.284 0.512 0.692 0.308 CB 1.766 14 residues pruned to eliminate duplicates Z: 13 14.626 2.297 0.332 0.642 0.750 0.583 N 1.611 13 residues pruned to eliminate duplicates Z: 13 12.188 2.090 0.313 0.599 0.917 0.333 CB 1.273 13 residues pruned to eliminate duplicates Z: 10 14.887 2.240 0.509 0.717 0.889 0.778 CB 1.356 10 residues pruned to eliminate duplicates Z: 8 8.899 2.061 0.206 0.543 0.857 0.714 CB 1.514 8 residues pruned to eliminate duplicates Z: 9 16.004 2.238 0.851 0.710 0.875 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 10 10.801 1.997 0.835 0.598 0.778 0.222 CB 1.150 10 residues pruned to eliminate duplicates Z: 11 14.807 2.106 0.878 0.522 0.700 0.300 CB 1.655 11 residues pruned to eliminate duplicates Z: 9 14.176 2.250 0.791 0.720 0.750 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 10 13.186 2.163 0.656 0.562 0.778 0.444 CB 1.485 10 residues pruned to eliminate duplicates Z: 12 7.811 1.831 0.624 0.455 0.636 0.091 CB 1.304 11 residues pruned to eliminate duplicates Z: 12 16.901 1.921 0.639 0.800 0.909 0.727 CB 1.369 13 residues pruned to eliminate duplicates Z: 13 14.701 1.957 0.534 0.678 0.917 0.750 CB 1.309 13 residues pruned to eliminate duplicates Z: 11 15.274 2.109 0.608 0.866 0.700 0.600 CB 1.489 13 residues pruned to eliminate duplicates Z: 13 16.452 2.031 0.701 0.801 0.750 0.583 CB 1.409 12 residues pruned to eliminate duplicates Z: 11 15.051 1.794 0.756 0.884 1.000 0.500 CB 1.092 10 residues pruned to eliminate duplicates Z: 11 12.405 1.817 0.666 0.719 0.800 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 13 8.765 1.982 0.804 0.495 0.750 0.417 CB 0.948 13 residues pruned to eliminate duplicates Z: 14 9.235 1.790 0.711 0.344 0.846 0.462 CB 1.172 14 residues pruned to eliminate duplicates Z: 8 12.308 2.077 0.907 0.700 0.714 0.429 CB 1.370 8 residues pruned to eliminate duplicates Z: 9 7.348 2.142 0.354 0.621 0.750 0.375 CB 1.065 9 residues pruned to eliminate duplicates Z: 9 27.371 2.306 0.817 0.759 1.000 0.750 CB 1.835 9 residues pruned to eliminate duplicates Z: 10 26.190 2.199 1.151 0.846 1.000 0.889 CB 1.372 11 residues pruned to eliminate duplicates Z: 10 24.791 2.205 0.727 0.853 1.000 0.667 CB 1.604 10 residues pruned to eliminate duplicates Z: 9 19.388 2.322 0.607 0.873 1.000 0.750 CB 1.339 9 residues pruned to eliminate duplicates Z: 11 16.244 2.108 0.527 0.735 0.900 0.700 CB 1.437 11 residues pruned to eliminate duplicates Z: 6 8.777 2.100 1.020 0.780 0.600 0.600 CB 1.205 5 residues pruned to eliminate duplicates Z: 10 25.980 2.171 0.823 0.871 1.000 0.667 CB 1.596 10 residues pruned to eliminate duplicates Z: 9 20.905 2.195 0.735 0.814 0.875 0.625 CB 1.688 9 residues pruned to eliminate duplicates Z: 9 4.563 1.386 1.103 0.206 0.750 0.125 O 1.045 Z: 7 4.035 1.423 0.688 0.333 0.833 0.167 N 0.988 Z: 7 5.723 1.585 0.335 0.431 1.000 0.333 N 1.187 7 residues pruned to eliminate duplicates Z: 6 5.654 1.762 0.449 0.589 0.600 0.200 CB 1.516 5 residues pruned to eliminate duplicates Z: 7 16.077 2.219 0.808 0.595 0.833 0.333 CB 1.793 6 residues pruned to eliminate duplicates Z: 7 17.903 2.164 1.340 0.559 0.833 0.333 CB 1.635 7 residues pruned to eliminate duplicates Z: 7 17.651 2.100 0.974 0.595 1.000 0.333 N 1.587 7 residues pruned to eliminate duplicates Z: 7 17.378 2.244 0.849 0.509 1.000 0.333 CB 1.695 7 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 13 D: 13 E: 8 F: 13 G: 7 H: 9 I: 6 J: 9 K: 7 L: 11 M: 12 N: 11 O: 8 P: 12 Q: 9 R: 13 S: 7 T: 12 U: 14 V: 10 W: 7 X: 7 CC for partial structure against native data = 15.74 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.554, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.630, Connect. = 0.742 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.672, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.668, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.661, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2838 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 587 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 18.024 1.989 0.613 0.706 0.909 0.636 CB 1.545 B: 6 8.905 2.173 0.110 0.815 1.000 0.800 CB 1.255 C: 12 12.498 2.197 0.488 0.788 0.818 0.636 CB 1.094 D: 11 17.674 2.104 0.509 0.894 1.000 0.800 CB 1.263 E: 10 13.261 1.998 0.684 0.848 1.000 0.778 CB 0.974 10 residues pruned to eliminate duplicates F: 11 15.700 2.158 0.419 0.749 0.800 0.600 CB 1.622 G: 13 11.044 2.202 0.258 0.599 0.750 0.583 CB 1.396 13 residues pruned to eliminate duplicates H: 6 13.431 2.319 0.215 0.824 1.000 0.800 CB 1.609 6 residues pruned to eliminate duplicates I: 11 17.949 2.343 0.302 0.792 0.900 0.700 CB 1.601 10 residues pruned to eliminate duplicates J: 7 6.962 2.259 0.300 0.452 0.667 0.500 CB 1.525 K: 11 19.172 2.281 0.393 0.837 1.000 0.600 CB 1.427 12 residues pruned to eliminate duplicates L: 7 6.140 1.761 0.225 0.619 1.000 0.667 CB 1.039 M: 6 16.538 2.349 0.657 0.666 1.000 0.600 N 1.629 N: 7 11.732 2.120 0.276 0.804 1.000 0.833 CB 1.358 O: 7 6.278 2.173 -0.005 0.350 0.833 0.500 CB 1.675 6 residues pruned to eliminate duplicates P: 11 16.304 2.233 0.423 0.691 1.000 0.600 CB 1.363 Q: 9 4.719 1.947 0.023 0.246 0.750 0.500 CB 1.498 7 residues pruned to eliminate duplicates R: 8 18.267 1.969 1.019 0.851 1.000 1.000 CB 1.285 6 residues pruned to eliminate duplicates S: 6 7.858 2.186 0.210 0.594 0.800 0.600 CB 1.519 6 residues pruned to eliminate duplicates T: 6 8.613 2.078 0.567 0.852 1.000 0.800 CB 0.875 U: 11 11.839 1.892 0.729 0.839 0.900 0.800 CB 0.949 11 residues pruned to eliminate duplicates V: 9 10.300 2.120 0.659 0.695 0.625 0.500 CB 1.385 W: 10 9.399 2.011 0.368 0.726 0.667 0.556 CB 1.393 8 residues pruned to eliminate duplicates X: 6 9.823 2.113 0.804 0.771 1.000 0.600 CB 0.907 6 residues pruned to eliminate duplicates Y: 9 11.093 2.073 1.090 0.836 0.875 0.625 CB 0.774 9 residues pruned to eliminate duplicates Z: 8 6.273 1.987 0.929 0.453 0.429 0.286 CB 1.516 8 residues pruned to eliminate duplicates Z: 10 6.963 1.554 0.427 0.718 0.778 0.444 CB 1.105 Z: 11 12.530 2.075 0.583 0.632 0.800 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 7 12.468 2.184 0.474 0.735 0.833 0.333 CB 1.537 7 residues pruned to eliminate duplicates Z: 9 10.491 2.212 0.363 0.731 0.750 0.625 CB 1.332 9 residues pruned to eliminate duplicates Z: 8 7.297 1.596 0.481 0.641 0.857 0.571 CB 1.193 Z: 10 12.008 2.189 0.373 0.624 0.889 0.556 CB 1.332 9 residues pruned to eliminate duplicates Z: 8 10.707 2.041 0.680 0.449 1.000 0.429 CB 1.244 Z: 7 2.267 1.706 0.035 0.279 0.833 0.667 CB 0.807 Z: 6 5.407 1.880 0.034 0.486 1.000 0.600 N 1.261 Z: 7 10.787 2.087 0.352 0.767 0.833 0.667 CB 1.478 7 residues pruned to eliminate duplicates Z: 6 2.333 1.745 0.002 0.241 0.800 0.400 CB 1.007 Z: 7 8.065 2.002 0.449 0.762 1.000 0.500 CB 0.899 7 residues pruned to eliminate duplicates Z: 6 4.485 1.790 0.297 0.622 0.600 0.600 CB 1.283 Z: 11 9.160 1.980 0.379 0.421 0.800 0.600 CB 1.440 11 residues pruned to eliminate duplicates Z: 11 14.027 2.201 0.170 0.673 1.000 0.600 CB 1.469 11 residues pruned to eliminate duplicates Z: 7 3.417 1.873 0.799 0.530 0.500 0.333 CB 0.804 Z: 10 6.843 1.851 0.131 0.524 0.889 0.333 CB 1.196 Z: 6 4.118 1.956 0.528 0.520 0.800 0.600 CB 0.755 6 residues pruned to eliminate duplicates Z: 7 6.773 1.613 0.700 0.797 0.667 0.500 CB 1.167 Z: 7 2.499 1.969 0.306 0.233 0.333 0.333 CB 1.624 Z: 6 4.996 1.832 0.247 0.587 0.800 0.800 CB 1.124 Z: 6 5.096 1.643 0.695 0.550 0.800 0.600 CB 0.974 Z: 13 15.754 2.096 0.320 0.748 1.000 0.750 CB 1.317 12 residues pruned to eliminate duplicates Z: 8 3.936 1.493 0.044 0.512 0.857 0.429 CB 1.101 Z: 7 4.126 2.058 0.297 0.242 0.500 0.333 N 1.701 7 residues pruned to eliminate duplicates Z: 9 5.557 1.805 -0.075 0.512 1.000 0.625 CB 1.163 Z: 6 12.252 2.102 0.388 0.814 1.000 1.000 O 1.429 6 residues pruned to eliminate duplicates Z: 7 4.625 1.652 0.366 0.660 0.667 0.500 O 1.083 7 residues pruned to eliminate duplicates Z: 6 2.799 1.312 0.306 0.500 0.800 0.400 CB 0.913 Z: 10 7.261 1.815 0.801 0.411 0.667 0.333 CB 1.219 Z: 15 5.996 1.846 0.339 0.318 0.643 0.357 CB 1.232 Z: 8 7.429 1.898 0.660 0.446 0.714 0.571 CB 1.319 Z: 7 4.541 1.839 0.090 0.524 0.667 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 7 4.629 1.906 0.094 0.373 0.833 0.667 CB 1.246 13 residues pruned to eliminate duplicates Z: 9 4.187 1.484 0.596 0.419 0.625 0.250 CB 1.088 Z: 11 6.064 1.973 0.080 0.484 0.800 0.400 CB 1.143 11 residues pruned to eliminate duplicates Z: 11 15.912 2.070 0.969 0.824 0.700 0.600 CB 1.332 11 residues pruned to eliminate duplicates Z: 9 6.051 1.571 0.324 0.630 0.750 0.500 O 1.214 8 residues pruned to eliminate duplicates Z: 8 7.834 1.957 0.220 0.529 0.857 0.571 CB 1.406 9 residues pruned to eliminate duplicates Z: 11 3.554 1.815 0.111 0.296 0.600 0.400 CB 1.167 Z: 9 6.391 1.761 0.226 0.710 0.875 0.625 CB 0.989 Z: 7 3.468 1.842 0.664 0.697 0.667 0.333 CB 0.579 Z: 7 3.402 1.895 0.130 0.290 0.667 0.500 CB 1.232 7 residues pruned to eliminate duplicates Z: 10 8.920 1.954 0.672 0.649 0.667 0.444 CB 1.188 9 residues pruned to eliminate duplicates Z: 6 3.342 1.770 0.056 0.413 1.000 0.600 CB 0.876 6 residues pruned to eliminate duplicates Z: 9 4.454 1.607 0.279 0.708 0.750 0.500 CB 0.845 9 residues pruned to eliminate duplicates Z: 7 6.152 1.831 0.617 0.740 0.833 0.833 CB 0.821 6 residues pruned to eliminate duplicates Z: 7 3.535 1.413 0.692 0.435 0.667 0.333 N 0.969 7 residues pruned to eliminate duplicates Z: 10 4.796 1.868 0.122 0.312 0.667 0.333 CB 1.409 Z: 8 3.821 1.588 0.564 0.618 0.857 0.571 CB 0.607 8 residues pruned to eliminate duplicates 7 1.632 1.719 -0.170 0.235 0.667 0.167 CB 0.953 ? Z: 7 5.594 2.094 -0.126 0.828 1.000 1.000 CB 0.939 Z: 7 15.217 1.926 0.714 0.860 1.000 0.833 O 1.384 10 residues pruned to eliminate duplicates Z: 10 3.834 1.613 0.580 0.150 0.667 0.333 O 1.157 Z: 8 5.040 1.817 0.215 0.488 0.857 0.429 CB 1.019 Z: 6 3.658 1.507 0.290 0.510 0.800 0.600 N 1.040 Z: 12 5.124 1.850 0.484 0.183 0.636 0.364 CB 1.294 Z: 6 4.176 1.203 1.018 0.778 0.800 0.800 O 0.752 6 1.975 1.694 0.234 0.292 0.400 0.400 C 1.333 ? Z: 11 7.784 1.670 0.622 0.668 0.800 0.400 CB 0.972 11 residues pruned to eliminate duplicates Z: 6 3.767 1.627 0.388 0.704 1.000 0.600 CB 0.620 Z: 8 4.477 1.672 0.562 0.423 0.714 0.571 CB 0.983 Z: 10 8.384 2.032 0.226 0.420 0.889 0.333 CB 1.372 10 residues pruned to eliminate duplicates Z: 6 4.898 1.946 0.710 0.420 0.600 0.400 CB 1.192 Z: 6 5.126 1.681 0.205 0.440 1.000 0.600 CB 1.204 Z: 7 4.762 1.684 0.933 0.694 0.833 0.333 CB 0.600 6 residues pruned to eliminate duplicates Z: 7 4.595 1.416 0.939 0.276 0.833 0.167 O 1.057 3 residues pruned to eliminate duplicates Z: 8 8.343 2.183 0.402 0.645 0.714 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 6 3.941 1.773 0.360 0.504 0.600 0.400 N 1.213 6 residues pruned to eliminate duplicates Z: 8 6.635 1.786 0.317 0.570 0.714 0.429 N 1.395 Z: 9 3.398 1.615 0.338 0.351 0.625 0.375 CB 1.045 Z: 7 3.004 1.667 0.333 0.249 0.667 0.500 CB 1.105 Z: 8 6.613 1.729 0.252 0.533 0.857 0.714 O 1.304 8 residues pruned to eliminate duplicates Z: 12 10.836 2.104 0.125 0.625 1.000 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 8 5.989 1.845 0.136 0.480 1.000 0.571 CB 1.103 10 residues pruned to eliminate duplicates Z: 12 6.576 1.670 0.797 0.298 0.636 0.364 CB 1.301 Z: 6 2.175 1.636 0.167 0.318 0.600 0.400 CB 1.038 Z: 10 4.483 1.830 0.507 0.312 0.556 0.333 CB 1.201 10 residues pruned to eliminate duplicates Z: 9 3.922 2.010 0.352 0.183 0.500 0.250 CB 1.493 6 residues pruned to eliminate duplicates Z: 6 7.556 1.686 0.231 0.595 1.000 0.400 CB 1.487 7 1.915 1.639 0.093 0.393 0.667 0.667 N 0.733 ? Z: 8 7.671 1.868 0.425 0.562 1.000 0.714 CB 1.026 7 residues pruned to eliminate duplicates Z: 7 5.561 1.588 0.528 0.644 0.667 0.333 N 1.227 Z: 6 3.804 1.397 0.929 0.510 0.600 0.400 CB 1.041 Z: 12 2.322 1.306 1.124 0.136 0.455 0.273 CB 0.873 Z: 11 4.860 1.894 0.265 0.373 0.700 0.300 CB 1.050 10 residues pruned to eliminate duplicates Z: 15 6.703 1.783 0.787 0.183 0.643 0.357 CB 1.280 12 residues pruned to eliminate duplicates Z: 12 3.289 1.638 0.650 0.102 0.545 0.182 CB 1.117 Z: 6 5.639 1.805 0.579 0.498 0.800 0.600 N 1.108 5 residues pruned to eliminate duplicates Z: 10 4.671 1.944 0.051 0.249 0.667 0.222 CB 1.526 9 residues pruned to eliminate duplicates 6 1.412 1.741 0.634 0.139 0.600 0.400 CB 0.579 ? 6 1.934 1.465 0.025 0.377 0.800 0.400 CB 0.820 ? Z: 7 4.364 1.057 0.842 0.731 0.833 0.667 C 0.892 Z: 7 5.515 1.430 0.282 0.736 1.000 0.667 N 0.994 Z: 7 10.170 1.688 0.467 0.674 1.000 0.500 CB 1.429 Z: 8 5.524 1.220 0.939 0.746 1.000 0.714 N 0.708 Z: 11 15.599 2.140 0.763 0.807 0.800 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 6 4.251 1.127 0.435 0.700 1.000 0.800 O 0.980 6 1.967 1.450 -0.020 0.204 0.800 0.400 O 1.099 ? Z: 10 4.119 1.750 0.080 0.392 0.667 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 9 3.376 1.970 0.964 0.180 0.375 0.250 CB 1.209 9 residues pruned to eliminate duplicates Z: 11 7.150 1.970 0.667 0.253 0.700 0.600 CB 1.306 11 residues pruned to eliminate duplicates Z: 7 7.755 1.738 0.425 0.715 0.833 0.500 CB 1.262 7 residues pruned to eliminate duplicates Z: 9 6.396 1.654 0.792 0.261 0.875 0.375 CB 1.146 Z: 6 2.632 1.477 0.618 0.450 0.600 0.200 N 0.864 Z: 6 2.717 1.599 0.570 0.432 0.800 0.800 CB 0.649 Z: 7 4.773 1.638 0.274 0.406 0.833 0.500 N 1.237 Z: 9 5.602 1.775 0.400 0.381 0.750 0.375 CB 1.206 Z: 8 2.541 1.403 0.643 0.275 0.571 0.429 N 0.941 Z: 7 5.137 1.686 0.435 0.659 1.000 0.500 CB 0.748 7 residues pruned to eliminate duplicates Z: 8 3.497 1.472 0.539 0.396 0.714 0.429 CB 0.912 Z: 6 2.482 1.234 0.489 0.303 0.800 0.400 N 0.941 Z: 11 4.348 1.559 0.552 0.251 0.700 0.300 CB 1.081 10 residues pruned to eliminate duplicates Z: 9 3.396 1.720 0.467 0.325 0.625 0.250 CB 0.922 Z: 7 2.179 1.211 0.124 0.354 0.833 0.500 CB 0.918 Z: 6 2.141 1.309 -0.089 0.420 0.800 0.600 CB 1.090 Z: 6 2.847 1.342 0.589 0.306 0.800 0.400 CB 0.926 Z: 7 4.820 2.015 0.197 0.356 0.667 0.500 CB 1.430 6 0.867 0.935 0.473 0.740 1.000 0.800 N 0.227 ? Z: 9 8.022 1.655 0.511 0.637 0.750 0.375 CB 1.330 5 residues pruned to eliminate duplicates Z: 11 11.384 2.028 0.417 0.574 0.900 0.800 CB 1.296 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.414 1.867 0.501 0.375 0.833 0.333 CB 1.081 Z: 8 3.724 1.357 0.435 0.678 0.857 0.429 N 0.716 Z: 6 3.053 1.673 0.050 0.230 0.800 0.400 N 1.331 Z: 6 5.034 1.578 1.292 0.196 0.800 0.200 CB 1.119 6 residues pruned to eliminate duplicates Z: 12 13.603 2.088 0.301 0.652 0.909 0.545 CB 1.442 14 residues pruned to eliminate duplicates Z: 6 6.615 1.763 0.532 0.464 1.000 0.600 CB 1.136 6 residues pruned to eliminate duplicates Z: 9 14.708 2.245 0.471 0.540 0.875 0.625 CB 1.730 8 residues pruned to eliminate duplicates Z: 11 19.825 2.371 0.522 0.786 0.800 0.600 CB 1.689 10 residues pruned to eliminate duplicates Z: 11 17.153 2.340 0.551 0.641 0.900 0.600 CB 1.456 11 residues pruned to eliminate duplicates Z: 13 16.453 2.192 0.594 0.572 0.833 0.417 CB 1.522 23 residues pruned to eliminate duplicates Z: 10 17.662 2.415 0.506 0.716 0.889 0.556 CB 1.497 10 residues pruned to eliminate duplicates Z: 12 18.150 2.269 0.562 0.586 0.909 0.545 CB 1.563 12 residues pruned to eliminate duplicates Z: 14 13.342 2.195 0.396 0.520 0.846 0.308 CB 1.400 24 residues pruned to eliminate duplicates Z: 7 6.342 2.058 0.413 0.509 0.667 0.167 CB 1.323 7 residues pruned to eliminate duplicates Z: 7 3.626 2.078 0.434 0.252 0.500 0.167 CB 1.322 7 residues pruned to eliminate duplicates Z: 11 5.584 2.130 0.447 0.313 0.600 0.500 CB 1.175 11 residues pruned to eliminate duplicates Z: 12 6.400 2.166 0.600 0.226 0.636 0.364 CB 1.205 12 residues pruned to eliminate duplicates Z: 10 6.189 2.169 0.328 0.378 0.556 0.333 CB 1.469 10 residues pruned to eliminate duplicates Z: 7 2.648 1.612 -0.202 0.538 0.667 0.667 O 1.215 Z: 9 9.502 2.046 0.320 0.734 0.875 0.875 CB 1.152 9 residues pruned to eliminate duplicates Z: 10 14.397 2.018 0.694 0.695 1.000 0.556 CB 1.175 9 residues pruned to eliminate duplicates Z: 7 13.926 2.274 0.406 0.779 0.833 0.667 CB 1.669 7 residues pruned to eliminate duplicates Z: 6 12.937 2.258 0.956 0.659 0.800 0.800 CB 1.413 6 residues pruned to eliminate duplicates Z: 8 10.119 1.926 0.826 0.566 0.714 0.286 CB 1.428 8 residues pruned to eliminate duplicates Z: 7 12.234 2.223 0.673 0.593 0.833 0.333 CB 1.475 7 residues pruned to eliminate duplicates Z: 8 14.252 2.156 1.003 0.629 0.714 0.571 CB 1.548 8 residues pruned to eliminate duplicates Z: 6 8.475 2.356 0.569 0.553 0.600 0.600 CB 1.623 7 residues pruned to eliminate duplicates Z: 7 2.423 1.835 0.433 0.237 0.500 0.500 CB 1.022 7 residues pruned to eliminate duplicates Z: 7 7.079 2.171 0.326 0.453 0.667 0.333 CB 1.581 7 residues pruned to eliminate duplicates Z: 9 4.497 2.103 0.058 0.180 0.750 0.250 CB 1.402 9 residues pruned to eliminate duplicates Z: 11 4.523 2.056 0.028 0.146 0.800 0.200 CB 1.310 11 residues pruned to eliminate duplicates Z: 12 4.057 1.780 0.385 0.045 0.636 0.273 CB 1.429 12 residues pruned to eliminate duplicates Z: 12 4.890 1.854 0.493 0.245 0.636 0.091 CB 1.124 12 residues pruned to eliminate duplicates Z: 18 7.704 1.938 0.338 0.187 0.765 0.176 CB 1.371 13 residues pruned to eliminate duplicates Z: 6 2.991 1.292 0.303 0.557 0.800 0.200 N 0.940 Z: 6 3.099 1.843 0.373 0.395 0.800 0.000 CB 0.765 7 residues pruned to eliminate duplicates Z: 8 7.894 1.742 0.446 0.619 0.857 0.286 O 1.235 Z: 10 7.675 1.623 0.230 0.579 0.889 0.444 O 1.337 16 residues pruned to eliminate duplicates Z: 7 6.172 1.680 0.130 0.746 0.833 0.333 N 1.278 8 residues pruned to eliminate duplicates Z: 9 11.661 1.808 0.217 0.775 1.000 0.625 N 1.469 9 residues pruned to eliminate duplicates Z: 9 9.204 1.790 0.203 0.751 0.875 0.750 O 1.381 9 residues pruned to eliminate duplicates Z: 8 9.249 1.866 0.029 0.798 1.000 0.857 N 1.402 8 residues pruned to eliminate duplicates Z: 7 4.696 1.790 0.642 0.500 0.833 0.500 N 0.783 7 residues pruned to eliminate duplicates Z: 6 2.546 1.779 0.497 0.245 0.600 0.600 N 0.957 6 residues pruned to eliminate duplicates Z: 9 14.626 1.790 0.656 0.718 1.000 1.000 N 1.432 8 residues pruned to eliminate duplicates 6 1.847 1.526 0.512 0.242 0.600 0.600 N 0.804 ? Z: 7 4.014 1.753 0.196 0.366 0.667 0.333 O 1.354 7 residues pruned to eliminate duplicates Z: 8 6.115 1.539 0.436 0.306 1.000 0.571 O 1.297 6 residues pruned to eliminate duplicates Z: 6 4.140 1.631 0.665 0.675 0.400 0.400 CA 1.450 6 residues pruned to eliminate duplicates Z: 10 4.618 1.749 0.451 0.226 0.667 0.111 O 1.254 Z: 6 5.284 1.803 0.948 0.208 0.600 0.200 CB 1.584 6 residues pruned to eliminate duplicates Z: 7 4.914 2.019 0.266 0.206 0.667 0.167 CB 1.667 9 residues pruned to eliminate duplicates Z: 9 5.454 1.751 0.458 0.414 0.625 0.500 CB 1.321 Z: 10 8.345 1.647 0.595 0.664 0.778 0.444 N 1.170 8 residues pruned to eliminate duplicates Z: 8 9.810 1.656 0.431 0.718 1.000 0.429 CB 1.284 Z: 9 7.849 1.559 0.389 0.722 1.000 0.625 O 1.049 17 residues pruned to eliminate duplicates Z: 9 6.073 1.537 0.609 0.595 0.750 0.375 O 1.057 9 residues pruned to eliminate duplicates Z: 12 9.178 1.681 0.344 0.514 0.909 0.364 N 1.330 12 residues pruned to eliminate duplicates Z: 9 4.438 1.562 0.586 0.276 0.625 0.250 O 1.306 6 residues pruned to eliminate duplicates Z: 7 6.830 1.705 0.553 0.720 0.667 0.333 CB 1.295 7 residues pruned to eliminate duplicates Z: 7 7.908 1.925 0.508 0.401 0.833 0.500 CB 1.481 7 residues pruned to eliminate duplicates Z: 13 5.135 1.723 0.303 0.366 0.750 0.333 CB 1.016 17 residues pruned to eliminate duplicates Z: 11 3.856 1.828 -0.017 0.361 0.700 0.300 CB 1.126 11 residues pruned to eliminate duplicates Z: 10 5.048 1.725 0.107 0.398 0.889 0.222 CB 1.104 11 residues pruned to eliminate duplicates Z: 9 4.967 1.865 0.119 0.602 0.625 0.125 CB 1.222 9 residues pruned to eliminate duplicates Z: 13 7.126 1.846 0.075 0.491 0.917 0.250 CB 1.141 13 residues pruned to eliminate duplicates Z: 8 7.563 1.432 0.437 0.713 0.857 0.571 N 1.336 7 residues pruned to eliminate duplicates Z: 10 8.765 1.631 0.295 0.702 0.889 0.556 CB 1.294 11 residues pruned to eliminate duplicates Z: 8 7.698 1.805 0.296 0.669 0.857 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 11 7.344 1.709 0.405 0.436 0.800 0.300 CB 1.291 11 residues pruned to eliminate duplicates Z: 9 6.036 1.772 0.240 0.568 0.875 0.375 CB 1.040 9 residues pruned to eliminate duplicates Z: 9 5.975 1.780 0.283 0.610 0.875 0.750 CB 0.952 9 residues pruned to eliminate duplicates Z: 11 6.255 1.703 0.270 0.483 0.900 0.500 CB 1.034 11 residues pruned to eliminate duplicates Z: 12 6.128 1.685 0.360 0.462 0.727 0.364 CB 1.152 12 residues pruned to eliminate duplicates Z: 12 6.173 1.799 0.598 0.450 0.545 0.455 N 1.249 12 residues pruned to eliminate duplicates Z: 7 8.298 2.075 0.601 0.566 0.667 0.333 N 1.435 7 residues pruned to eliminate duplicates Z: 18 10.581 1.863 0.475 0.358 0.765 0.176 CB 1.423 19 residues pruned to eliminate duplicates Z: 11 16.061 1.968 0.574 0.733 0.800 0.300 N 1.662 19 residues pruned to eliminate duplicates Z: 10 14.822 2.113 0.666 0.727 0.889 0.667 CB 1.287 11 residues pruned to eliminate duplicates Z: 10 14.878 2.070 0.766 0.615 0.889 0.556 CB 1.369 9 residues pruned to eliminate duplicates Z: 10 14.821 2.094 0.542 0.713 1.000 0.778 CB 1.261 10 residues pruned to eliminate duplicates Z: 10 11.061 2.064 0.441 0.573 0.778 0.222 CB 1.485 10 residues pruned to eliminate duplicates Z: 9 5.209 2.150 0.278 0.385 0.625 0.125 CB 1.211 9 residues pruned to eliminate duplicates Z: 11 3.307 1.842 0.580 0.562 0.300 0.200 CB 1.128 11 residues pruned to eliminate duplicates Z: 18 10.577 2.010 0.368 0.501 0.706 0.294 CB 1.321 18 residues pruned to eliminate duplicates Z: 10 15.492 2.164 0.651 0.722 0.778 0.444 CB 1.520 10 residues pruned to eliminate duplicates Z: 7 9.418 2.198 0.464 0.720 0.667 0.500 CB 1.468 7 residues pruned to eliminate duplicates Z: 10 9.921 2.148 0.568 0.631 0.778 0.333 CB 1.116 10 residues pruned to eliminate duplicates Z: 18 11.554 2.011 0.137 0.583 0.882 0.529 CB 1.282 18 residues pruned to eliminate duplicates Z: 8 8.405 2.141 0.644 0.677 0.857 0.571 CB 0.894 8 residues pruned to eliminate duplicates Z: 11 10.392 2.169 0.374 0.709 0.800 0.300 CB 1.140 11 residues pruned to eliminate duplicates Z: 12 10.867 2.004 0.312 0.694 0.909 0.455 CB 1.148 12 residues pruned to eliminate duplicates Z: 12 10.933 2.057 0.178 0.712 0.818 0.273 CB 1.373 12 residues pruned to eliminate duplicates Z: 10 17.242 2.153 0.436 0.861 1.000 0.778 CB 1.366 10 residues pruned to eliminate duplicates Z: 9 19.645 2.181 0.966 0.857 1.000 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 8 16.791 2.254 0.780 0.674 0.857 0.714 N 1.573 8 residues pruned to eliminate duplicates Z: 9 19.144 2.200 0.860 0.863 1.000 0.750 CB 1.214 9 residues pruned to eliminate duplicates Z: 11 15.130 2.076 0.472 0.742 1.000 0.700 CB 1.261 11 residues pruned to eliminate duplicates Z: 8 7.250 1.945 0.975 0.507 0.714 0.429 CB 0.992 8 residues pruned to eliminate duplicates Z: 10 11.864 2.077 0.494 0.666 0.778 0.333 CB 1.405 10 residues pruned to eliminate duplicates Z: 7 4.155 1.614 0.234 0.458 0.667 0.500 O 1.333 Z: 7 12.643 2.377 0.396 0.516 0.833 0.333 CB 1.837 6 residues pruned to eliminate duplicates Z: 7 14.806 2.349 0.426 0.601 1.000 0.333 CB 1.639 7 residues pruned to eliminate duplicates Z: 7 13.989 2.406 0.872 0.491 0.833 0.333 CB 1.535 7 residues pruned to eliminate duplicates Z: 7 14.013 2.342 0.598 0.574 1.000 0.167 CB 1.424 7 residues pruned to eliminate duplicates Z: 9 11.535 1.988 0.741 0.580 0.875 0.375 CB 1.247 9 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 7 D: 8 E: 7 F: 7 G: 7 H: 12 I: 7 J: 12 K: 14 L: 9 M: 16 N: 6 O: 8 P: 10 Q: 13 R: 15 S: 11 T: 7 U: 7 CC for partial structure against native data = 13.77 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.564, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.642, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.684, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.779 for dens.mod. cycle 5 = 0.300, Contrast = 0.671, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.670, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.664, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2834 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 582 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 21.888 2.000 0.888 0.842 1.000 0.625 CB 1.527 B: 11 19.848 2.133 0.703 0.894 0.900 0.900 CB 1.377 C: 9 19.150 2.174 0.582 0.799 1.000 0.500 CB 1.515 9 residues pruned to eliminate duplicates D: 11 12.441 2.050 0.639 0.651 0.700 0.300 CB 1.454 11 residues pruned to eliminate duplicates E: 10 15.145 2.253 0.755 0.841 0.889 0.778 CB 1.071 F: 10 17.245 2.504 0.123 0.752 0.889 0.667 CB 1.837 G: 12 19.729 2.251 0.323 0.863 0.818 0.636 CB 1.791 9 residues pruned to eliminate duplicates H: 10 22.414 2.064 0.664 0.885 1.000 0.889 CB 1.570 11 residues pruned to eliminate duplicates I: 9 14.812 2.208 0.818 0.844 1.000 0.750 CB 0.970 J: 6 10.430 2.298 0.112 0.575 1.000 0.600 CB 1.699 K: 6 15.095 2.232 0.595 0.845 1.000 0.800 CB 1.410 L: 9 25.708 2.533 0.746 0.717 0.875 0.500 N 1.930 10 residues pruned to eliminate duplicates M: 11 7.360 1.968 0.395 0.296 0.800 0.400 CB 1.332 N: 10 6.374 1.902 0.316 0.411 0.667 0.667 CB 1.398 O: 7 9.445 1.935 0.820 0.715 0.667 0.500 CB 1.352 6 residues pruned to eliminate duplicates P: 10 19.587 2.172 0.588 0.874 1.000 0.667 CB 1.377 10 residues pruned to eliminate duplicates Q: 8 10.511 1.967 0.285 0.808 1.000 0.571 CB 1.202 R: 8 16.929 2.484 0.571 0.803 0.857 0.714 N 1.468 8 residues pruned to eliminate duplicates S: 7 12.844 2.123 0.670 0.746 0.833 0.667 CB 1.424 T: 8 7.422 1.917 1.256 0.807 0.857 0.571 CB 0.579 7 residues pruned to eliminate duplicates U: 10 6.193 1.758 0.144 0.613 0.778 0.667 N 1.186 V: 9 7.141 1.783 0.253 0.684 0.750 0.750 CB 1.273 8 residues pruned to eliminate duplicates W: 7 2.408 1.596 -0.202 0.327 0.667 0.333 O 1.400 X: 7 9.251 2.028 0.359 0.854 0.833 0.833 CB 1.215 5 residues pruned to eliminate duplicates Y: 11 13.539 2.109 0.249 0.832 1.000 0.700 CB 1.220 8 residues pruned to eliminate duplicates Z: 11 9.863 1.955 0.548 0.253 0.800 0.300 CB 1.710 20 residues pruned to eliminate duplicates Z: 9 9.209 2.203 0.281 0.616 0.750 0.625 CB 1.378 Z: 8 4.050 1.629 0.583 0.325 0.714 0.429 N 1.008 Z: 7 8.882 2.116 0.157 0.708 1.000 1.000 CB 1.226 Z: 7 11.209 2.072 0.458 0.434 1.000 0.500 CB 1.623 7 residues pruned to eliminate duplicates Z: 6 3.461 1.765 0.335 0.295 0.600 0.600 C 1.377 Z: 8 5.245 1.792 0.384 0.788 0.857 0.571 CB 0.724 8 residues pruned to eliminate duplicates Z: 6 3.638 1.767 0.473 0.427 0.600 0.400 CB 1.124 Z: 6 17.887 2.103 0.881 0.822 1.000 1.000 CB 1.530 6 residues pruned to eliminate duplicates Z: 9 9.851 1.853 0.596 0.454 0.875 0.750 CB 1.410 10 residues pruned to eliminate duplicates Z: 11 15.356 2.064 1.016 0.704 0.700 0.700 CB 1.385 9 residues pruned to eliminate duplicates Z: 9 13.801 2.171 0.566 0.786 1.000 0.750 CB 1.116 9 residues pruned to eliminate duplicates Z: 7 2.239 2.066 0.134 0.083 0.833 0.167 CB 0.803 8 1.871 1.568 0.103 0.339 0.714 0.571 CB 0.682 ? Z: 6 6.015 1.994 -0.139 0.799 1.000 1.000 CB 1.206 5 residues pruned to eliminate duplicates Z: 6 5.787 1.992 0.496 0.458 0.600 0.400 CB 1.511 Z: 6 6.045 1.793 0.597 0.564 0.600 0.600 O 1.479 Z: 7 13.099 2.401 0.850 0.680 0.667 0.667 CB 1.530 7 residues pruned to eliminate duplicates Z: 12 8.716 1.698 0.149 0.673 0.909 0.727 N 1.262 Z: 8 5.283 1.826 0.138 0.780 0.714 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 7 5.295 1.813 0.602 0.270 0.833 0.667 N 1.160 Z: 9 12.823 1.833 0.395 0.826 0.875 0.625 N 1.528 12 residues pruned to eliminate duplicates Z: 7 7.036 2.255 0.128 0.568 0.833 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 11 8.965 2.022 0.230 0.561 0.900 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 3.259 1.639 0.062 0.342 0.833 0.667 CB 1.089 Z: 9 5.854 1.888 0.068 0.683 0.875 0.875 CB 0.992 Z: 7 6.894 2.101 0.053 0.470 0.833 0.667 CB 1.574 7 residues pruned to eliminate duplicates Z: 7 4.898 1.995 0.763 0.356 0.667 0.333 CB 0.996 7 residues pruned to eliminate duplicates Z: 6 5.552 1.877 0.580 0.487 0.600 0.600 N 1.413 Z: 7 19.871 2.225 0.730 0.732 1.000 0.500 CB 1.711 6 residues pruned to eliminate duplicates Z: 8 11.427 2.280 0.303 0.731 1.000 0.857 CB 1.181 8 residues pruned to eliminate duplicates Z: 6 12.366 1.979 0.350 0.740 1.000 0.800 CA 1.670 6 residues pruned to eliminate duplicates Z: 8 9.042 2.029 0.420 0.532 0.714 0.571 CB 1.609 Z: 9 10.036 2.054 0.441 0.668 0.875 0.500 CB 1.172 9 residues pruned to eliminate duplicates Z: 8 5.790 1.881 0.510 0.319 0.714 0.571 CB 1.317 5 residues pruned to eliminate duplicates Z: 9 10.616 1.775 0.204 0.868 1.000 0.875 CB 1.283 9 residues pruned to eliminate duplicates Z: 12 9.197 2.043 0.833 0.322 0.727 0.455 CB 1.239 12 residues pruned to eliminate duplicates Z: 8 11.526 1.828 0.537 0.741 1.000 0.714 N 1.249 10 residues pruned to eliminate duplicates Z: 9 10.584 1.952 0.611 0.830 0.875 0.875 CB 1.022 9 residues pruned to eliminate duplicates Z: 11 20.498 2.055 0.773 0.788 0.900 0.600 CB 1.535 19 residues pruned to eliminate duplicates Z: 6 9.025 1.999 0.585 0.477 0.800 0.600 O 1.630 6 residues pruned to eliminate duplicates Z: 8 7.104 2.205 0.167 0.337 0.857 0.286 CB 1.455 9 residues pruned to eliminate duplicates Z: 7 5.449 1.534 -0.046 0.789 1.000 0.500 N 1.180 Z: 6 5.524 1.908 0.481 0.567 0.600 0.600 N 1.366 6 residues pruned to eliminate duplicates Z: 9 7.363 2.183 0.167 0.828 0.875 0.750 CB 0.880 9 residues pruned to eliminate duplicates Z: 7 5.801 1.631 0.373 0.408 0.833 0.500 CB 1.398 Z: 8 3.718 1.763 0.836 0.317 0.429 0.429 O 1.240 Z: 8 16.659 2.096 0.754 0.679 0.857 0.571 O 1.696 8 residues pruned to eliminate duplicates Z: 8 4.621 1.636 0.206 0.323 0.857 0.714 CB 1.256 Z: 9 6.394 2.121 -0.064 0.527 0.875 0.375 CB 1.267 Z: 11 5.154 1.737 0.376 0.331 0.700 0.400 O 1.172 Z: 6 3.778 1.656 0.700 0.279 0.600 0.400 O 1.285 Z: 7 6.102 1.597 0.400 0.724 0.833 0.667 O 1.093 Z: 8 5.182 2.061 0.048 0.471 0.714 0.571 CB 1.308 7 residues pruned to eliminate duplicates Z: 9 10.485 2.411 -0.079 0.742 1.000 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 7 2.370 1.503 0.886 0.245 0.500 0.333 CB 0.917 Z: 6 4.144 1.679 0.506 0.329 0.800 0.400 CB 1.105 6 0.988 1.650 0.668 0.297 0.800 0.600 CB 0.252 ? Z: 6 6.818 1.923 0.579 0.579 0.600 0.400 N 1.552 6 residues pruned to eliminate duplicates Z: 10 7.396 1.518 0.296 0.800 1.000 0.778 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 3.670 1.325 0.484 0.559 0.800 0.200 O 0.985 Z: 6 5.604 1.803 0.504 0.401 0.800 0.400 CB 1.282 Z: 8 7.471 1.712 -0.017 0.783 1.000 0.857 CB 1.308 Z: 6 4.065 1.743 -0.006 0.785 1.000 1.000 N 0.817 Z: 6 3.665 1.858 0.323 0.233 0.600 0.400 CB 1.518 6 residues pruned to eliminate duplicates Z: 13 4.634 1.662 0.235 0.360 1.000 0.417 CB 0.758 6 residues pruned to eliminate duplicates Z: 8 2.920 1.939 0.069 0.203 0.714 0.429 CB 1.061 Z: 6 3.675 1.668 0.000 0.258 1.000 0.400 N 1.301 6 1.442 1.535 0.262 0.299 0.400 0.400 CB 1.041 ? Z: 8 7.681 1.956 0.398 0.323 0.857 0.286 CB 1.505 8 residues pruned to eliminate duplicates Z: 9 4.347 1.522 0.545 0.274 0.875 0.375 N 0.965 Z: 7 4.590 1.858 0.966 0.711 0.833 0.667 CB 0.509 Z: 6 2.508 0.926 0.481 0.746 1.000 0.600 C 0.656 Z: 9 7.192 1.710 0.157 0.759 0.875 0.625 O 1.167 10 residues pruned to eliminate duplicates Z: 9 3.758 1.496 0.426 0.407 0.625 0.500 CB 1.098 Z: 8 3.355 1.409 0.273 0.511 0.714 0.429 CB 0.979 Z: 7 2.504 1.556 0.128 0.299 0.667 0.500 CB 1.095 Z: 9 6.594 1.892 0.641 0.431 0.750 0.375 CB 1.076 Z: 8 5.539 1.702 0.503 0.367 0.714 0.429 CB 1.321 Z: 8 2.003 1.580 0.455 0.696 0.714 0.571 CB 0.385 8 residues pruned to eliminate duplicates Z: 6 6.929 1.675 0.654 0.744 0.800 0.800 N 1.124 Z: 8 4.615 1.482 0.638 0.559 0.857 0.571 CB 0.791 Z: 7 8.145 1.951 0.749 0.403 0.667 0.333 CA 1.619 7 residues pruned to eliminate duplicates Z: 9 2.636 1.712 -0.032 0.181 0.750 0.375 CB 1.101 9 residues pruned to eliminate duplicates Z: 6 5.254 1.489 0.658 0.383 0.800 0.400 N 1.348 Z: 11 6.783 1.885 0.021 0.419 1.000 0.500 CB 1.213 10 residues pruned to eliminate duplicates Z: 8 6.150 1.387 0.667 0.709 1.000 0.714 CB 0.832 8 residues pruned to eliminate duplicates Z: 6 4.563 2.014 1.109 0.678 0.800 0.600 CB 0.510 6 residues pruned to eliminate duplicates Z: 7 3.827 1.640 0.030 0.357 0.833 0.333 N 1.295 Z: 12 4.157 1.448 0.187 0.426 0.818 0.636 CB 0.963 Z: 11 6.097 1.541 0.657 0.528 0.700 0.600 CB 1.050 Z: 6 3.425 1.466 0.322 0.654 0.800 0.800 CA 0.856 Z: 6 3.865 1.696 0.180 0.351 0.800 0.600 CB 1.268 7 residues pruned to eliminate duplicates Z: 11 17.109 1.948 0.555 0.823 1.000 0.900 CB 1.350 10 residues pruned to eliminate duplicates Z: 9 6.338 1.783 0.108 0.759 0.875 0.500 CB 1.029 9 residues pruned to eliminate duplicates Z: 7 7.196 1.735 0.035 0.743 1.000 0.500 CB 1.316 6 residues pruned to eliminate duplicates Z: 7 2.530 1.623 0.472 0.493 0.833 0.500 CB 0.522 7 residues pruned to eliminate duplicates Z: 6 4.556 1.826 0.272 0.388 0.800 0.600 N 1.235 Z: 10 6.766 2.074 0.120 0.586 0.889 0.778 CB 1.006 8 residues pruned to eliminate duplicates 6 1.066 1.314 0.518 0.282 0.800 0.600 CB 0.382 ? Z: 7 3.313 1.605 0.364 0.749 0.667 0.333 CB 0.742 Z: 6 2.806 1.583 -0.123 0.385 1.000 0.600 CB 1.021 Z: 6 2.591 1.335 0.461 0.390 0.600 0.400 C 1.113 Z: 6 3.537 1.984 0.559 0.768 1.000 1.000 CB 0.403 Z: 6 3.826 1.450 0.608 0.473 1.000 0.800 CB 0.754 Z: 9 10.671 1.925 0.646 0.524 0.875 0.250 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 3.433 1.133 0.370 0.807 1.000 0.800 C 0.757 Z: 6 3.998 1.266 0.497 0.287 1.000 0.600 CB 1.199 Z: 6 4.476 1.508 0.385 0.350 1.000 0.600 N 1.127 Z: 6 2.146 1.538 0.041 0.387 1.000 0.600 CB 0.676 Z: 11 5.956 1.686 0.560 0.423 0.800 0.500 N 0.970 Z: 6 4.919 1.596 0.579 0.506 0.800 0.600 O 1.085 6 residues pruned to eliminate duplicates 6 1.531 1.449 0.190 0.398 0.600 0.400 CB 0.737 ? Z: 6 5.090 2.014 0.297 0.339 0.800 0.600 CB 1.299 Z: 9 4.530 1.749 0.439 0.221 0.750 0.250 CB 1.177 Z: 8 4.447 1.913 0.253 0.461 0.714 0.429 CB 1.021 Z: 9 5.794 1.864 0.458 0.208 0.875 0.250 CB 1.218 9 residues pruned to eliminate duplicates Z: 11 5.953 2.021 0.585 0.247 0.600 0.400 CB 1.312 11 residues pruned to eliminate duplicates Z: 6 2.167 1.678 -0.181 0.336 0.800 0.400 CB 1.055 Z: 6 3.012 1.049 0.557 0.567 1.000 1.000 O 0.773 Z: 12 6.086 1.842 0.230 0.234 0.818 0.364 CB 1.348 Z: 8 4.552 1.703 0.998 0.246 0.571 0.429 CB 1.186 Z: 7 3.897 1.556 0.173 0.245 1.000 0.667 O 1.170 Z: 9 7.357 1.901 0.089 0.461 0.875 0.375 CB 1.493 9 residues pruned to eliminate duplicates Z: 8 3.959 1.211 0.573 0.475 0.857 0.429 N 0.940 Z: 13 7.064 1.723 0.690 0.409 0.667 0.167 N 1.156 Z: 8 5.408 1.821 0.217 0.365 0.857 0.286 N 1.243 Z: 6 2.946 1.375 0.477 0.814 1.000 0.600 CB 0.494 5 residues pruned to eliminate duplicates Z: 6 7.697 2.008 0.867 0.268 0.800 0.200 CB 1.493 6 residues pruned to eliminate duplicates Z: 6 3.912 1.389 0.849 0.299 0.800 0.600 N 1.066 Z: 7 5.254 1.505 0.198 0.720 0.833 0.500 O 1.170 6 residues pruned to eliminate duplicates Z: 7 2.480 1.493 -0.004 0.360 0.667 0.500 O 1.188 Using tripeptides from previous cycle as seeds Z: 8 13.861 2.227 0.638 0.742 0.857 0.429 CB 1.350 8 residues pruned to eliminate duplicates Z: 8 12.094 2.249 0.962 0.728 0.857 0.571 CB 0.984 8 residues pruned to eliminate duplicates Z: 7 15.472 2.430 0.822 0.597 0.833 0.667 N 1.560 7 residues pruned to eliminate duplicates Z: 6 18.457 2.513 0.665 0.816 0.800 0.800 N 1.875 6 residues pruned to eliminate duplicates Z: 11 16.348 2.061 0.772 0.632 1.000 0.900 CB 1.251 11 residues pruned to eliminate duplicates Z: 9 24.175 2.268 0.914 0.793 1.000 1.000 CB 1.522 9 residues pruned to eliminate duplicates Z: 9 22.775 2.195 0.971 0.860 1.000 0.750 CB 1.368 9 residues pruned to eliminate duplicates Z: 8 7.590 2.119 0.891 0.589 0.571 0.286 CB 1.151 8 residues pruned to eliminate duplicates Z: 8 4.876 1.844 0.667 0.289 0.571 0.143 N 1.331 7 residues pruned to eliminate duplicates Z: 6 4.059 1.600 0.092 0.436 0.800 0.600 CA 1.386 4 residues pruned to eliminate duplicates Z: 7 6.679 1.823 0.487 0.590 0.833 0.333 CB 1.107 7 residues pruned to eliminate duplicates Z: 7 8.051 1.896 0.257 0.626 0.833 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 8 8.567 1.900 0.098 0.832 0.857 0.714 O 1.359 6 residues pruned to eliminate duplicates Z: 8 11.969 1.881 0.320 0.817 1.000 0.857 O 1.383 8 residues pruned to eliminate duplicates Z: 9 7.862 1.835 0.240 0.670 0.750 0.625 O 1.392 9 residues pruned to eliminate duplicates Z: 6 3.142 1.503 0.533 0.342 0.800 0.200 O 0.905 4 residues pruned to eliminate duplicates Z: 6 3.866 1.309 0.573 0.590 0.800 0.400 N 0.963 Z: 9 6.009 1.512 0.417 0.713 0.750 0.500 N 1.090 9 residues pruned to eliminate duplicates Z: 8 4.776 1.690 0.339 0.581 0.714 0.429 CB 1.034 8 residues pruned to eliminate duplicates Z: 7 6.046 1.677 0.322 0.662 1.000 0.667 N 0.958 7 residues pruned to eliminate duplicates Z: 12 9.831 2.050 0.392 0.773 0.636 0.364 CB 1.282 16 residues pruned to eliminate duplicates Z: 12 12.429 2.102 0.584 0.783 0.727 0.455 CB 1.206 12 residues pruned to eliminate duplicates Z: 8 12.131 2.069 0.669 0.794 0.857 0.714 CB 1.197 8 residues pruned to eliminate duplicates Z: 9 13.301 2.116 0.847 0.798 0.875 0.750 CB 1.060 9 residues pruned to eliminate duplicates Z: 12 13.623 2.161 0.817 0.773 0.636 0.455 CB 1.291 12 residues pruned to eliminate duplicates Z: 14 9.256 1.944 0.305 0.668 0.769 0.308 CB 1.126 14 residues pruned to eliminate duplicates Z: 10 14.036 2.322 0.354 0.600 0.889 0.444 CB 1.522 10 residues pruned to eliminate duplicates Z: 10 13.458 2.202 0.635 0.697 0.778 0.667 CB 1.338 10 residues pruned to eliminate duplicates Z: 7 2.356 2.104 -0.199 0.247 0.667 0.500 CB 1.145 7 residues pruned to eliminate duplicates Z: 7 3.349 1.441 0.469 0.364 0.833 0.333 CB 0.897 6 residues pruned to eliminate duplicates Z: 7 6.247 1.730 0.901 0.209 0.833 0.500 O 1.313 7 residues pruned to eliminate duplicates Z: 11 11.533 2.095 0.380 0.653 0.900 0.600 CB 1.216 10 residues pruned to eliminate duplicates Z: 7 4.607 1.788 0.336 0.282 0.833 0.333 O 1.207 7 residues pruned to eliminate duplicates Z: 11 10.959 2.054 0.713 0.502 0.700 0.400 CB 1.405 10 residues pruned to eliminate duplicates Z: 13 16.589 2.309 0.317 0.666 0.833 0.583 CB 1.621 14 residues pruned to eliminate duplicates Z: 12 20.320 2.293 0.614 0.716 0.818 0.455 CB 1.664 13 residues pruned to eliminate duplicates Z: 12 23.047 2.356 0.661 0.705 0.909 0.727 CB 1.620 12 residues pruned to eliminate duplicates Z: 13 16.616 2.300 0.661 0.615 0.750 0.500 CB 1.502 13 residues pruned to eliminate duplicates Z: 17 12.662 2.045 0.501 0.451 0.875 0.438 CB 1.239 17 residues pruned to eliminate duplicates Z: 9 26.535 2.628 0.554 0.688 1.000 0.750 CB 1.933 9 residues pruned to eliminate duplicates Z: 13 15.281 2.297 0.301 0.587 0.917 0.583 CB 1.482 13 residues pruned to eliminate duplicates Z: 9 5.293 2.183 0.431 0.372 0.625 0.250 CB 1.100 9 residues pruned to eliminate duplicates Z: 13 4.877 2.086 0.236 0.123 0.750 0.250 CB 1.170 13 residues pruned to eliminate duplicates Z: 13 4.930 2.075 0.425 0.306 0.417 0.250 CB 1.433 12 residues pruned to eliminate duplicates Z: 7 21.537 2.365 0.571 0.804 1.000 0.833 N 1.815 22 residues pruned to eliminate duplicates Z: 7 10.923 2.230 0.218 0.688 0.833 0.667 N 1.659 7 residues pruned to eliminate duplicates Z: 9 12.463 2.059 0.574 0.624 0.875 0.500 N 1.382 9 residues pruned to eliminate duplicates Z: 9 26.950 2.179 1.061 0.790 1.000 0.500 N 1.645 7 residues pruned to eliminate duplicates Z: 10 23.886 2.050 0.906 0.852 1.000 0.556 CB 1.507 9 residues pruned to eliminate duplicates Z: 8 15.654 2.145 0.401 0.803 1.000 0.429 CB 1.512 8 residues pruned to eliminate duplicates Z: 7 2.422 1.790 0.350 0.276 0.500 0.000 CB 1.054 4 residues pruned to eliminate duplicates Z: 6 2.222 1.868 0.165 0.350 0.800 0.000 CB 0.672 6 residues pruned to eliminate duplicates Z: 8 7.928 2.035 0.466 0.362 1.000 0.000 CB 1.166 18 residues pruned to eliminate duplicates Z: 7 6.849 2.000 0.331 0.451 0.833 0.333 CB 1.324 7 residues pruned to eliminate duplicates Z: 10 4.290 2.047 0.546 0.182 0.778 0.222 CB 0.852 10 residues pruned to eliminate duplicates Z: 7 4.783 2.071 0.157 0.292 1.000 0.000 CB 1.029 7 residues pruned to eliminate duplicates Z: 6 2.395 2.092 0.118 0.100 0.600 0.400 CB 1.272 6 residues pruned to eliminate duplicates Z: 19 12.683 2.100 0.696 0.280 0.778 0.111 CB 1.384 20 residues pruned to eliminate duplicates 6 1.704 0.935 0.243 0.728 1.000 0.600 N 0.534 ? Z: 7 3.840 1.642 0.358 0.235 0.833 0.333 O 1.148 Z: 6 2.909 1.444 0.972 0.273 0.600 0.200 CB 0.985 6 residues pruned to eliminate duplicates Z: 9 6.267 1.705 0.231 0.644 0.750 0.375 O 1.229 9 residues pruned to eliminate duplicates Z: 10 8.726 1.859 0.533 0.552 0.778 0.778 N 1.247 10 residues pruned to eliminate duplicates Z: 12 9.632 1.715 0.363 0.512 0.909 0.727 N 1.351 16 residues pruned to eliminate duplicates Z: 9 6.997 1.781 0.090 0.676 0.875 0.500 N 1.238 9 residues pruned to eliminate duplicates Z: 11 8.279 1.780 0.484 0.572 0.800 0.600 N 1.157 11 residues pruned to eliminate duplicates Z: 11 10.959 1.782 0.442 0.578 1.000 0.700 CB 1.251 11 residues pruned to eliminate duplicates Z: 11 10.543 1.734 0.498 0.653 1.000 0.900 CB 1.113 11 residues pruned to eliminate duplicates Z: 11 13.129 1.839 0.400 0.681 0.900 0.800 CB 1.517 11 residues pruned to eliminate duplicates Z: 8 10.376 1.740 0.540 0.512 1.000 0.571 CB 1.446 Z: 6 6.386 1.391 0.386 0.715 1.000 0.600 C 1.219 4 residues pruned to eliminate duplicates Z: 6 6.385 1.399 0.269 0.764 1.000 0.800 N 1.272 6 residues pruned to eliminate duplicates Z: 6 2.226 1.451 0.686 0.321 0.600 0.600 CB 0.825 Z: 7 7.034 1.803 0.241 0.478 1.000 0.000 CB 1.312 7 residues pruned to eliminate duplicates Z: 9 4.804 2.001 0.042 0.435 0.750 0.375 CB 1.162 9 residues pruned to eliminate duplicates Z: 9 6.695 1.976 0.428 0.449 0.750 0.125 CB 1.179 9 residues pruned to eliminate duplicates Z: 13 8.506 1.863 0.390 0.406 0.833 0.167 CB 1.255 12 residues pruned to eliminate duplicates Z: 9 4.907 1.803 0.088 0.685 0.750 0.500 CB 0.995 9 residues pruned to eliminate duplicates Z: 12 8.590 1.895 0.201 0.539 0.909 0.273 CB 1.205 12 residues pruned to eliminate duplicates Z: 20 6.949 1.696 0.250 0.426 0.684 0.211 CB 1.186 20 residues pruned to eliminate duplicates Z: 9 6.913 1.800 0.377 0.616 0.750 0.500 CB 1.179 8 residues pruned to eliminate duplicates Z: 10 8.516 1.762 0.366 0.644 0.889 0.333 CB 1.161 9 residues pruned to eliminate duplicates Z: 9 6.844 1.598 0.103 0.766 1.000 0.500 CB 1.085 9 residues pruned to eliminate duplicates Z: 9 8.786 1.946 0.410 0.610 0.750 0.500 CB 1.360 Z: 11 20.960 2.063 0.721 0.796 1.000 0.800 CB 1.439 20 residues pruned to eliminate duplicates Z: 11 12.287 1.982 1.137 0.432 0.700 0.400 CB 1.406 Z: 12 15.727 1.933 0.428 0.786 1.000 0.636 CB 1.335 23 residues pruned to eliminate duplicates Z: 11 20.761 2.086 0.883 0.543 0.900 0.500 CB 1.781 11 residues pruned to eliminate duplicates Z: 10 20.943 2.192 0.679 0.724 0.889 0.556 CB 1.743 10 residues pruned to eliminate duplicates Z: 12 15.319 2.014 0.737 0.626 0.727 0.636 N 1.613 12 residues pruned to eliminate duplicates Z: 10 15.158 2.016 0.971 0.743 0.778 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 6 8.752 2.235 0.442 0.597 0.600 0.000 N 1.845 Z: 6 5.509 1.812 0.707 0.660 1.000 0.600 CB 0.687 Z: 7 15.627 2.426 0.707 0.541 0.833 0.500 CB 1.776 Z: 6 11.616 2.461 0.715 0.607 0.800 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 10 8.156 1.973 0.636 0.351 0.889 0.333 CB 1.114 10 residues pruned to eliminate duplicates Z: 7 16.368 2.476 0.497 0.553 1.000 0.500 CB 1.711 7 residues pruned to eliminate duplicates Z: 7 15.570 2.437 0.558 0.536 1.000 0.333 CB 1.615 24 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 12 E: 8 F: 8 G: 9 H: 8 I: 12 J: 7 K: 12 L: 13 M: 10 N: 12 O: 7 P: 11 Q: 10 R: 17 S: 11 T: 6 U: 7 CC for partial structure against native data = 14.40 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.575, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.689, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2830 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 597 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.150 2.444 0.198 0.886 0.857 0.571 N 1.538 B: 13 14.749 2.227 0.314 0.718 0.917 0.667 N 1.303 10 residues pruned to eliminate duplicates C: 11 10.571 1.997 0.436 0.806 0.900 0.700 CB 0.991 D: 6 9.248 2.334 0.099 0.710 0.800 0.600 O 1.665 E: 8 10.931 2.034 0.957 0.719 0.857 0.571 CB 0.993 11 residues pruned to eliminate duplicates F: 11 13.557 2.084 0.316 0.826 0.900 0.800 CB 1.310 G: 10 13.512 2.453 0.211 0.701 0.778 0.444 CB 1.623 10 residues pruned to eliminate duplicates H: 9 12.837 2.115 0.420 0.788 0.875 0.750 CB 1.340 10 residues pruned to eliminate duplicates I: 11 8.137 2.145 0.344 0.776 0.700 0.700 CB 0.999 J: 7 4.451 1.662 0.577 0.354 0.667 0.500 CB 1.218 K: 13 18.697 2.121 0.687 0.864 0.833 0.667 CB 1.327 11 residues pruned to eliminate duplicates L: 7 6.264 1.934 0.320 0.305 0.833 0.667 N 1.494 M: 6 5.324 2.287 0.039 0.383 0.800 0.200 CB 1.420 N: 7 7.275 2.033 0.445 0.691 0.833 0.500 CB 1.019 O: 9 7.489 2.113 0.102 0.618 0.875 0.500 CB 1.163 P: 7 6.977 2.180 0.152 0.658 0.667 0.667 CB 1.469 Q: 11 7.323 1.795 0.611 0.647 0.600 0.300 O 1.164 R: 12 11.076 2.247 0.334 0.621 0.727 0.455 CB 1.368 12 residues pruned to eliminate duplicates S: 8 13.957 1.989 1.129 0.863 1.000 0.857 CB 0.914 17 residues pruned to eliminate duplicates T: 7 6.884 1.942 0.427 0.486 0.833 0.500 CB 1.234 U: 10 8.084 1.958 0.637 0.449 0.556 0.222 N 1.595 V: 11 18.511 2.387 0.337 0.813 0.800 0.700 CB 1.745 11 residues pruned to eliminate duplicates W: 7 10.105 2.000 0.798 0.488 0.833 0.333 CB 1.394 X: 15 6.028 1.879 0.389 0.278 0.643 0.286 CB 1.234 Y: 6 4.594 2.133 -0.194 0.573 0.800 0.400 CB 1.392 7 residues pruned to eliminate duplicates Z: 7 3.390 1.694 0.252 0.343 0.667 0.500 CB 1.161 Z: 9 11.200 2.135 0.378 0.606 0.875 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 6 2.605 1.555 0.110 0.318 0.800 0.600 CB 1.032 Z: 10 9.251 1.714 0.598 0.590 0.889 0.556 CB 1.163 Z: 11 12.967 2.324 0.186 0.837 0.900 0.900 CB 1.237 17 residues pruned to eliminate duplicates Z: 6 4.374 2.148 0.037 0.619 0.800 0.800 CB 0.981 Z: 8 7.732 1.965 0.731 0.780 0.714 0.286 CB 0.940 8 residues pruned to eliminate duplicates Z: 6 11.495 2.158 0.511 0.786 0.800 0.800 CB 1.531 13 residues pruned to eliminate duplicates Z: 9 3.240 1.634 0.135 0.304 0.625 0.500 CB 1.228 Z: 10 18.138 2.051 0.734 0.786 0.889 0.667 CB 1.487 17 residues pruned to eliminate duplicates Z: 10 6.924 1.680 0.406 0.727 0.889 0.444 CB 0.896 Z: 6 5.562 2.157 0.545 0.514 0.600 0.600 CB 1.226 Z: 11 17.940 2.054 0.544 0.867 1.000 0.700 CB 1.309 8 residues pruned to eliminate duplicates Z: 6 4.471 1.421 0.415 0.705 1.000 0.400 N 0.825 Z: 8 9.615 2.164 0.095 0.707 1.000 0.571 CB 1.270 Z: 9 10.094 1.941 0.758 0.373 0.875 0.250 CB 1.368 Z: 10 3.952 1.850 0.217 0.277 0.667 0.222 CB 1.130 Z: 7 2.496 1.359 0.488 0.325 0.667 0.333 CB 0.916 Z: 13 7.792 1.693 0.427 0.619 0.833 0.583 O 0.998 13 residues pruned to eliminate duplicates Z: 7 4.528 1.931 0.197 0.259 0.833 0.667 N 1.264 7 residues pruned to eliminate duplicates Z: 11 9.688 1.976 0.580 0.770 0.700 0.500 CB 1.104 10 residues pruned to eliminate duplicates Z: 8 7.636 2.135 0.146 0.547 0.857 0.571 CB 1.314 Z: 6 4.977 2.047 -0.061 0.489 1.000 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 8 5.846 1.609 0.464 0.531 0.857 0.571 CB 1.061 Z: 10 9.938 2.026 0.533 0.542 0.778 0.333 CB 1.317 Z: 6 3.524 1.933 -0.301 0.589 0.800 0.600 CB 1.339 Z: 6 10.329 1.930 0.565 0.612 1.000 0.600 CB 1.375 Z: 6 4.140 1.693 0.492 0.514 0.800 0.600 CB 0.904 Z: 10 3.557 1.515 0.118 0.368 0.778 0.333 CB 1.037 Z: 9 11.992 1.843 0.341 0.809 0.875 0.750 CB 1.498 9 residues pruned to eliminate duplicates Z: 9 7.626 2.120 0.168 0.477 0.875 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 9 9.457 2.006 0.348 0.858 1.000 0.625 CB 0.910 13 residues pruned to eliminate duplicates Z: 8 6.493 1.765 0.153 0.589 0.857 0.571 CB 1.291 Z: 9 2.878 1.542 0.030 0.351 0.750 0.250 CB 1.005 Z: 8 14.229 1.921 0.369 0.849 1.000 1.000 N 1.515 8 residues pruned to eliminate duplicates Z: 12 11.702 1.860 0.428 0.773 0.818 0.818 N 1.275 12 residues pruned to eliminate duplicates Z: 9 3.288 1.612 0.252 0.303 0.625 0.375 CB 1.147 6 residues pruned to eliminate duplicates Z: 6 3.013 1.636 0.085 0.570 0.800 0.800 CB 0.887 Z: 9 5.008 1.840 0.107 0.741 0.875 0.625 CB 0.800 9 residues pruned to eliminate duplicates Z: 11 16.432 1.935 1.000 0.711 0.800 0.600 CB 1.386 9 residues pruned to eliminate duplicates Z: 6 2.720 1.423 0.831 0.346 0.600 0.600 CB 0.920 6 1.859 1.886 0.292 0.100 0.600 0.200 CB 0.948 ? Z: 7 5.383 1.631 0.120 0.513 1.000 0.500 CB 1.187 Z: 10 7.888 1.638 0.102 0.902 1.000 0.889 CB 1.039 7 residues pruned to eliminate duplicates Z: 7 7.691 1.571 0.978 0.566 0.833 0.500 CB 1.138 Z: 6 5.820 2.122 -0.079 0.429 0.800 0.600 CB 1.791 Z: 6 2.669 1.414 0.779 0.292 0.600 0.600 N 0.999 Z: 12 9.472 1.962 0.396 0.609 0.727 0.455 CB 1.293 12 residues pruned to eliminate duplicates Z: 6 2.155 1.459 0.500 0.298 0.600 0.400 N 0.920 Z: 11 10.109 1.639 0.516 0.637 0.900 0.700 CB 1.258 12 residues pruned to eliminate duplicates Z: 6 2.489 1.690 0.258 0.347 0.600 0.400 CB 1.030 Z: 9 6.553 1.501 0.485 0.543 0.875 0.500 CB 1.139 Z: 9 4.783 1.716 0.245 0.562 0.750 0.500 N 0.993 9 residues pruned to eliminate duplicates Z: 7 4.468 1.585 0.625 0.603 0.667 0.500 N 0.963 5 residues pruned to eliminate duplicates Z: 12 3.933 1.415 0.378 0.413 0.636 0.273 CB 1.047 Z: 6 4.747 1.921 0.416 0.460 0.600 0.600 CB 1.355 Z: 8 4.538 1.632 0.237 0.760 0.714 0.571 CB 0.944 Z: 7 6.629 1.772 0.400 0.846 0.833 0.667 CB 0.973 Z: 6 3.333 1.753 0.599 0.291 0.600 0.600 CB 1.121 6 residues pruned to eliminate duplicates Z: 6 4.304 1.475 0.187 0.405 1.000 0.400 N 1.214 Z: 6 2.365 1.692 0.669 0.338 0.400 0.400 CB 1.117 Z: 8 9.221 1.879 0.938 0.790 0.714 0.429 CB 1.039 8 residues pruned to eliminate duplicates Z: 7 3.642 1.259 0.604 0.490 0.833 0.333 O 0.892 7 residues pruned to eliminate duplicates Z: 8 2.667 1.607 0.216 0.322 0.714 0.429 CB 0.878 Z: 8 4.937 1.536 0.505 0.480 0.714 0.286 CB 1.153 Z: 11 12.844 1.893 0.441 0.810 1.000 0.800 CB 1.136 23 residues pruned to eliminate duplicates Z: 7 5.540 1.692 0.301 0.527 0.833 0.667 N 1.200 Z: 7 5.797 1.183 0.834 0.789 1.000 0.833 N 0.846 Z: 9 3.555 1.406 0.576 0.258 0.750 0.625 CB 0.998 Z: 9 5.042 1.873 0.200 0.274 0.625 0.250 CB 1.639 9 residues pruned to eliminate duplicates Z: 12 8.689 1.869 0.317 0.778 0.909 0.455 CB 0.916 Z: 8 4.659 1.539 0.290 0.765 1.000 0.857 CB 0.702 8 residues pruned to eliminate duplicates Z: 7 4.810 1.438 1.237 0.515 0.667 0.667 O 0.902 Z: 6 2.087 1.162 0.457 0.474 0.600 0.400 N 0.943 Z: 6 4.687 1.719 0.064 0.516 0.800 0.400 CB 1.409 8 residues pruned to eliminate duplicates Z: 8 5.994 1.452 0.788 0.410 0.857 0.571 N 1.119 Z: 10 6.775 2.229 0.362 0.175 0.778 0.556 CB 1.418 Z: 6 3.133 1.660 0.206 0.581 0.800 0.600 CB 0.809 Z: 8 4.615 1.708 0.581 0.766 0.714 0.571 CB 0.714 8 residues pruned to eliminate duplicates Z: 10 10.571 1.931 0.686 0.462 0.889 0.778 CB 1.265 10 residues pruned to eliminate duplicates Z: 6 3.919 1.542 0.993 0.265 0.600 0.400 C 1.242 Z: 10 10.655 2.175 0.180 0.703 0.778 0.556 CB 1.479 10 residues pruned to eliminate duplicates 8 1.832 1.205 0.244 0.213 0.714 0.429 CB 0.906 ? 6 1.242 1.218 0.390 0.300 0.600 0.600 CB 0.683 ? Z: 9 8.149 2.065 0.180 0.816 1.000 0.625 CB 0.898 Z: 9 3.903 1.724 0.480 0.271 0.625 0.375 CB 1.123 Z: 8 2.036 1.497 0.541 0.202 0.429 0.429 CB 1.109 Z: 10 8.614 1.704 0.206 0.767 0.889 0.667 CB 1.241 15 residues pruned to eliminate duplicates Z: 8 2.214 1.303 0.283 0.208 0.714 0.143 N 0.990 Z: 7 2.757 1.902 -0.147 0.243 0.667 0.333 CB 1.401 Z: 9 5.363 1.825 0.427 0.257 0.625 0.500 N 1.539 Z: 6 4.473 1.438 0.265 0.539 1.000 0.600 N 1.059 Z: 8 4.390 1.429 0.352 0.830 0.857 0.714 CB 0.753 8 residues pruned to eliminate duplicates Z: 7 2.291 1.654 0.104 0.307 0.667 0.500 CB 0.952 Z: 6 2.450 1.656 0.347 0.296 0.600 0.600 CB 1.029 Z: 6 2.299 2.219 -0.260 0.313 0.600 0.200 CB 1.284 6 residues pruned to eliminate duplicates Z: 8 2.622 1.398 0.203 0.356 0.857 0.429 O 0.803 Z: 10 4.504 1.782 0.009 0.425 0.778 0.444 CB 1.161 Z: 10 10.339 1.830 0.607 0.824 0.889 0.667 CB 0.996 10 residues pruned to eliminate duplicates Z: 6 4.053 1.365 0.489 0.578 0.800 0.600 O 1.034 Z: 6 6.567 2.096 0.375 0.389 0.800 0.600 CB 1.433 Z: 11 5.543 1.700 0.339 0.317 0.800 0.500 CB 1.178 Z: 8 4.987 1.596 0.299 0.797 0.857 0.571 CB 0.818 Z: 10 3.740 1.307 0.415 0.335 0.778 0.556 N 1.038 Z: 9 5.541 1.947 0.085 0.356 0.750 0.250 CB 1.446 Z: 6 2.898 1.422 0.171 0.516 0.600 0.400 CB 1.277 7 0.588 1.214 0.588 0.542 0.667 0.667 CB 0.179 ? Z: 9 6.037 1.542 0.226 0.798 1.000 1.000 N 0.869 8 residues pruned to eliminate duplicates Z: 13 4.926 1.478 0.434 0.291 0.750 0.333 N 1.131 Z: 6 3.054 1.632 0.104 0.454 0.800 0.400 CB 0.993 Z: 7 4.191 1.514 0.437 0.700 0.833 0.667 N 0.786 7 residues pruned to eliminate duplicates Z: 7 3.753 1.921 0.751 0.469 0.667 0.333 N 0.705 Z: 11 4.502 1.809 -0.043 0.296 0.900 0.300 CB 1.148 11 residues pruned to eliminate duplicates Z: 6 2.564 1.645 0.869 0.442 0.600 0.400 CB 0.660 7 residues pruned to eliminate duplicates Z: 7 5.838 1.659 1.101 0.349 0.833 0.500 CB 0.967 Z: 9 8.255 2.267 0.113 0.422 1.000 0.375 CB 1.255 Z: 15 8.386 1.799 0.203 0.381 0.857 0.571 CB 1.373 15 residues pruned to eliminate duplicates Z: 13 4.007 1.730 -0.026 0.539 0.833 0.667 CB 0.792 13 residues pruned to eliminate duplicates Z: 6 2.460 1.673 0.094 0.164 0.800 0.600 CB 1.131 Z: 16 6.828 1.882 0.346 0.378 0.733 0.533 CB 1.081 8 residues pruned to eliminate duplicates Z: 9 6.115 1.938 0.431 0.496 0.875 0.750 CB 0.894 Z: 7 3.243 1.428 0.830 0.460 0.667 0.667 CB 0.792 Z: 10 3.521 1.615 0.403 0.338 0.556 0.444 N 1.113 Z: 10 3.020 1.420 -0.022 0.402 0.778 0.333 CB 1.034 Using tripeptides from previous cycle as seeds Z: 6 4.801 1.533 0.415 0.393 0.800 0.600 N 1.386 9 residues pruned to eliminate duplicates Z: 7 8.804 2.264 0.277 0.682 0.667 0.333 CB 1.579 7 residues pruned to eliminate duplicates Z: 7 12.764 2.349 0.881 0.707 0.667 0.667 N 1.466 7 residues pruned to eliminate duplicates Z: 10 7.345 1.802 0.864 0.329 0.667 0.333 CB 1.320 10 residues pruned to eliminate duplicates Z: 7 11.946 2.185 0.625 0.592 0.833 0.667 N 1.510 7 residues pruned to eliminate duplicates Z: 8 20.701 2.178 0.982 0.839 1.000 0.714 CB 1.354 9 residues pruned to eliminate duplicates Z: 11 16.504 2.035 0.628 0.871 0.900 0.700 CB 1.276 10 residues pruned to eliminate duplicates Z: 10 16.749 2.082 0.797 0.872 0.889 0.778 CB 1.224 10 residues pruned to eliminate duplicates Z: 10 21.684 1.966 0.930 0.876 1.000 0.778 CB 1.385 10 residues pruned to eliminate duplicates Z: 9 11.031 2.014 0.588 0.693 0.750 0.500 N 1.362 9 residues pruned to eliminate duplicates Z: 7 3.847 1.708 -0.033 0.400 0.833 0.333 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 2.921 1.686 -0.171 0.369 0.800 0.400 CB 1.345 6 residues pruned to eliminate duplicates Z: 7 5.782 1.679 0.363 0.546 0.833 0.333 N 1.183 Z: 9 9.280 1.795 0.650 0.574 0.750 0.625 CB 1.375 13 residues pruned to eliminate duplicates Z: 9 6.784 1.760 0.288 0.635 0.750 0.500 N 1.242 11 residues pruned to eliminate duplicates Z: 6 6.460 1.872 0.280 0.655 0.800 0.600 O 1.304 6 residues pruned to eliminate duplicates Z: 10 5.308 1.583 0.294 0.611 0.778 0.667 N 1.000 10 residues pruned to eliminate duplicates Z: 8 3.903 1.652 0.016 0.331 0.857 0.143 N 1.233 7 residues pruned to eliminate duplicates Z: 7 5.575 1.795 0.665 0.666 0.667 0.500 N 0.979 7 residues pruned to eliminate duplicates Z: 7 5.455 1.758 0.616 0.689 0.667 0.500 N 0.989 7 residues pruned to eliminate duplicates Z: 6 9.145 1.868 0.345 0.745 1.000 0.600 N 1.307 6 residues pruned to eliminate duplicates Z: 7 6.385 1.770 0.994 0.469 0.667 0.333 N 1.143 7 residues pruned to eliminate duplicates Z: 8 8.773 1.736 0.755 0.677 0.857 0.143 N 1.079 8 residues pruned to eliminate duplicates Z: 7 5.491 1.712 0.586 0.623 0.833 0.667 N 0.882 7 residues pruned to eliminate duplicates Z: 12 9.666 2.164 0.185 0.635 0.636 0.364 CB 1.574 34 residues pruned to eliminate duplicates Z: 11 10.676 2.034 0.740 0.855 0.600 0.300 CB 1.173 11 residues pruned to eliminate duplicates Z: 11 11.439 2.085 0.826 0.780 0.700 0.500 CB 1.061 12 residues pruned to eliminate duplicates Z: 11 10.532 2.060 0.869 0.799 0.700 0.500 CB 0.952 11 residues pruned to eliminate duplicates Z: 7 11.324 2.080 0.454 0.765 0.833 0.500 CB 1.450 7 residues pruned to eliminate duplicates Z: 10 9.062 2.002 0.493 0.538 0.778 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 12 11.699 2.157 0.308 0.580 0.818 0.636 CB 1.415 12 residues pruned to eliminate duplicates Z: 7 8.205 2.127 0.512 0.757 0.833 0.667 CB 0.995 7 residues pruned to eliminate duplicates Z: 15 9.415 2.013 0.289 0.632 0.786 0.500 CB 1.090 15 residues pruned to eliminate duplicates Z: 8 7.734 2.169 0.282 0.723 0.714 0.714 CB 1.204 8 residues pruned to eliminate duplicates Z: 8 4.512 1.657 0.190 0.475 0.714 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 6 5.113 1.595 0.793 0.308 1.000 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 11 8.387 2.173 0.322 0.511 0.700 0.700 CB 1.304 11 residues pruned to eliminate duplicates Z: 6 7.525 2.066 0.828 0.321 0.800 0.400 CB 1.357 6 residues pruned to eliminate duplicates Z: 11 12.534 2.179 0.239 0.706 0.900 0.800 CB 1.352 11 residues pruned to eliminate duplicates Z: 13 18.379 2.253 0.413 0.736 0.833 0.667 CB 1.617 13 residues pruned to eliminate duplicates Z: 10 17.877 2.446 0.536 0.696 0.889 0.556 CB 1.492 10 residues pruned to eliminate duplicates Z: 13 11.516 2.342 0.533 0.405 0.667 0.333 CB 1.535 13 residues pruned to eliminate duplicates Z: 11 20.169 2.477 0.655 0.623 0.800 0.500 CB 1.733 13 residues pruned to eliminate duplicates Z: 11 16.922 2.444 0.314 0.563 0.800 0.500 CB 1.958 11 residues pruned to eliminate duplicates Z: 11 16.391 2.256 0.431 0.654 0.900 0.600 N 1.545 11 residues pruned to eliminate duplicates Z: 14 13.206 2.193 0.500 0.431 0.769 0.308 CB 1.555 14 residues pruned to eliminate duplicates Z: 12 6.669 2.090 0.374 0.324 0.818 0.364 CB 1.039 10 residues pruned to eliminate duplicates Z: 13 13.210 2.183 0.772 0.454 0.667 0.500 CB 1.550 13 residues pruned to eliminate duplicates Z: 11 5.964 2.155 0.379 0.193 0.600 0.300 CB 1.525 11 residues pruned to eliminate duplicates Z: 8 12.345 2.065 0.371 0.873 1.000 0.714 CB 1.200 8 residues pruned to eliminate duplicates Z: 9 22.066 2.230 0.590 0.831 1.000 0.750 CB 1.653 9 residues pruned to eliminate duplicates Z: 9 21.438 2.244 0.754 0.801 0.875 0.750 CB 1.692 9 residues pruned to eliminate duplicates Z: 8 21.769 2.258 0.575 0.827 1.000 0.429 CB 1.744 8 residues pruned to eliminate duplicates Z: 6 8.647 2.295 0.494 0.539 0.600 0.600 CB 1.809 6 residues pruned to eliminate duplicates Z: 6 14.360 2.322 0.814 0.541 0.800 0.400 CB 1.831 6 residues pruned to eliminate duplicates Z: 10 13.379 2.099 0.786 0.631 0.778 0.556 CB 1.352 10 residues pruned to eliminate duplicates Z: 12 16.371 1.982 0.639 0.701 0.909 0.545 N 1.392 12 residues pruned to eliminate duplicates Z: 9 3.049 1.725 0.371 0.157 0.625 0.250 CB 1.109 5 residues pruned to eliminate duplicates Z: 8 3.385 1.780 0.239 0.352 0.714 0.143 CB 0.954 8 residues pruned to eliminate duplicates Z: 7 5.485 2.109 0.404 0.091 0.833 0.167 N 1.535 7 residues pruned to eliminate duplicates Z: 9 3.448 2.034 0.269 0.112 0.625 0.250 CB 1.235 9 residues pruned to eliminate duplicates Z: 7 4.317 1.997 0.292 0.188 0.833 0.167 CB 1.191 7 residues pruned to eliminate duplicates Z: 10 5.415 2.085 0.399 0.215 0.889 0.111 CB 0.974 10 residues pruned to eliminate duplicates Z: 14 9.365 2.026 0.640 0.192 0.769 0.077 CB 1.469 16 residues pruned to eliminate duplicates Z: 10 6.400 1.628 0.284 0.676 0.667 0.556 CB 1.301 10 residues pruned to eliminate duplicates Z: 8 7.560 1.822 0.282 0.473 0.857 0.429 N 1.466 8 residues pruned to eliminate duplicates Z: 11 8.017 1.693 0.254 0.692 0.900 0.600 CB 1.114 11 residues pruned to eliminate duplicates Z: 9 10.952 1.710 0.318 0.840 1.000 0.625 N 1.282 9 residues pruned to eliminate duplicates Z: 8 12.385 1.683 0.638 0.839 1.000 0.714 N 1.269 8 residues pruned to eliminate duplicates Z: 10 11.489 1.719 0.472 0.703 1.000 0.778 CB 1.258 10 residues pruned to eliminate duplicates Z: 9 8.900 1.753 0.180 0.631 1.000 0.875 N 1.346 9 residues pruned to eliminate duplicates Z: 10 7.939 1.683 0.390 0.391 1.000 0.667 N 1.270 10 residues pruned to eliminate duplicates Z: 6 5.469 1.675 0.452 0.414 1.000 0.800 CB 1.100 6 residues pruned to eliminate duplicates Z: 9 3.525 1.831 0.246 0.354 0.500 0.250 CB 1.279 8 residues pruned to eliminate duplicates Z: 9 7.627 1.818 0.022 0.601 1.000 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 7 11.322 1.647 0.550 0.790 1.000 0.667 CB 1.404 5 residues pruned to eliminate duplicates Z: 12 5.560 1.443 0.395 0.526 0.818 0.364 O 0.992 12 residues pruned to eliminate duplicates Z: 13 6.493 1.564 0.186 0.521 0.833 0.333 CB 1.188 13 residues pruned to eliminate duplicates Z: 6 8.026 1.656 0.268 0.730 1.000 0.400 O 1.390 6 residues pruned to eliminate duplicates Z: 9 3.723 1.768 -0.004 0.349 1.000 0.250 CB 0.880 19 residues pruned to eliminate duplicates Z: 12 8.259 1.711 0.522 0.668 0.818 0.364 CB 1.001 12 residues pruned to eliminate duplicates Z: 8 3.850 1.997 0.067 0.406 0.714 0.143 CB 1.056 8 residues pruned to eliminate duplicates Z: 9 5.343 1.876 0.187 0.364 0.875 0.375 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 4.066 1.974 0.401 0.230 0.500 0.000 N 1.645 7 residues pruned to eliminate duplicates Z: 16 9.618 1.794 0.142 0.498 0.933 0.400 CB 1.301 15 residues pruned to eliminate duplicates Z: 9 10.962 1.865 0.321 0.759 0.875 0.625 CB 1.427 9 residues pruned to eliminate duplicates Z: 9 11.013 1.852 0.338 0.732 0.875 0.500 CB 1.457 9 residues pruned to eliminate duplicates Z: 11 9.762 1.663 0.335 0.606 0.900 0.500 CB 1.397 11 residues pruned to eliminate duplicates Z: 6 4.859 1.545 0.554 0.418 0.800 0.000 O 1.232 6 residues pruned to eliminate duplicates Z: 11 6.676 1.895 0.510 0.313 0.700 0.300 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 11.404 2.041 0.455 0.521 0.778 0.556 N 1.612 10 residues pruned to eliminate duplicates Z: 10 9.698 2.176 0.802 0.429 0.556 0.444 CB 1.597 Z: 11 11.715 1.933 0.634 0.747 0.900 0.500 O 1.045 Z: 16 15.765 1.758 0.719 0.807 0.867 0.533 CB 1.190 31 residues pruned to eliminate duplicates Z: 11 16.474 2.075 0.808 0.787 1.000 0.500 CB 1.079 12 residues pruned to eliminate duplicates Z: 10 24.722 2.145 0.910 0.847 1.000 0.778 CB 1.494 10 residues pruned to eliminate duplicates Z: 10 17.922 2.160 0.693 0.750 0.889 0.444 CB 1.471 10 residues pruned to eliminate duplicates Z: 6 8.659 2.403 0.664 0.551 0.800 0.000 CB 1.153 6 residues pruned to eliminate duplicates Z: 8 10.302 2.251 0.800 0.688 0.571 0.429 CB 1.416 Z: 7 16.477 2.354 0.652 0.654 0.833 0.333 CB 1.799 Z: 6 11.864 2.260 0.293 0.598 1.000 0.600 O 1.653 6 residues pruned to eliminate duplicates Z: 8 11.751 2.124 0.550 0.539 0.857 0.286 CB 1.514 8 residues pruned to eliminate duplicates Z: 9 11.144 1.926 0.922 0.515 0.875 0.125 CB 1.198 9 residues pruned to eliminate duplicates Z: 8 11.279 2.185 0.589 0.568 0.857 0.429 CB 1.341 8 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 9 D: 9 E: 7 F: 7 G: 6 H: 8 I: 10 J: 6 K: 7 L: 10 M: 7 N: 8 O: 7 P: 11 Q: 13 R: 10 S: 11 T: 11 U: 13 V: 17 W: 16 X: 7 CC for partial structure against native data = 13.76 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.499, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.582, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.641, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.655, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.656, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.656, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.655, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2747 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 596 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 16.395 1.854 0.559 0.834 0.933 0.667 CB 1.176 B: 10 18.459 2.037 0.645 0.750 1.000 0.667 N 1.470 C: 9 16.223 2.121 0.786 0.831 0.875 0.750 CB 1.301 9 residues pruned to eliminate duplicates D: 10 12.896 2.124 0.427 0.838 0.889 0.667 CB 1.193 E: 10 13.099 2.065 0.370 0.854 1.000 0.778 CB 1.139 10 residues pruned to eliminate duplicates F: 9 10.211 2.213 0.206 0.647 0.875 0.750 CB 1.348 G: 11 19.695 2.390 0.456 0.712 0.900 0.600 CB 1.640 H: 6 3.644 1.967 0.182 0.425 0.600 0.600 N 1.262 I: 12 10.370 2.231 0.376 0.736 0.818 0.545 CB 1.007 J: 8 6.010 1.942 0.770 0.505 0.571 0.286 CB 1.150 K: 9 8.983 2.076 0.256 0.794 0.875 0.625 CB 1.076 L: 10 9.867 1.981 0.482 0.758 0.889 0.444 CB 1.002 M: 8 3.728 2.062 0.139 0.180 0.714 0.286 CB 1.236 N: 11 9.989 2.244 0.186 0.655 0.800 0.600 CB 1.284 9 residues pruned to eliminate duplicates O: 9 20.600 2.265 0.826 0.840 0.875 0.750 CB 1.503 10 residues pruned to eliminate duplicates P: 9 7.236 2.041 0.298 0.469 0.875 0.625 CB 1.139 9 residues pruned to eliminate duplicates Q: 14 9.192 2.048 0.191 0.540 0.846 0.462 CB 1.187 14 residues pruned to eliminate duplicates R: 8 8.162 2.250 0.326 0.666 0.857 0.571 CB 1.034 8 residues pruned to eliminate duplicates 6 1.319 1.707 -0.026 0.333 0.600 0.400 CB 0.710 ? S: 8 4.501 1.849 0.285 0.319 0.714 0.429 CB 1.224 T: 10 11.094 2.092 0.819 0.698 0.889 0.667 CB 0.913 10 residues pruned to eliminate duplicates U: 10 14.727 2.317 0.469 0.678 0.889 0.778 CB 1.378 10 residues pruned to eliminate duplicates V: 8 13.340 2.106 0.550 0.681 0.857 0.571 CB 1.526 8 residues pruned to eliminate duplicates W: 11 8.113 1.792 0.278 0.441 0.800 0.700 CB 1.488 X: 12 13.427 2.067 0.425 0.586 0.818 0.545 CB 1.546 Y: 12 8.339 2.106 0.221 0.590 0.727 0.455 CB 1.234 12 residues pruned to eliminate duplicates Z: 6 18.968 2.231 0.806 0.849 1.000 0.800 N 1.561 6 residues pruned to eliminate duplicates Z: 8 10.858 1.640 0.477 0.780 1.000 0.714 CB 1.323 Z: 10 19.082 2.040 0.623 0.862 1.000 0.889 CB 1.410 10 residues pruned to eliminate duplicates Z: 6 8.884 2.033 0.676 0.644 0.800 0.600 N 1.275 Z: 6 7.059 2.178 0.455 0.452 0.800 0.800 CB 1.308 Z: 10 10.447 1.692 0.501 0.730 0.889 0.889 CB 1.255 Z: 7 7.806 1.973 0.020 0.814 0.833 0.500 CB 1.447 Z: 10 9.760 2.291 0.464 0.619 0.889 0.556 CB 0.975 10 residues pruned to eliminate duplicates Z: 10 14.730 2.101 0.786 0.780 0.778 0.556 CB 1.314 16 residues pruned to eliminate duplicates Z: 8 9.351 1.790 0.574 0.379 1.000 0.429 CB 1.427 Z: 10 9.535 2.034 0.651 0.838 0.889 0.667 CB 0.796 10 residues pruned to eliminate duplicates Z: 7 5.557 1.834 0.520 0.337 0.667 0.333 O 1.459 Z: 6 3.872 1.382 0.367 0.696 0.800 0.400 CB 0.958 Z: 10 4.216 1.695 0.786 0.172 0.556 0.333 N 1.243 Z: 10 7.597 1.803 0.280 0.609 0.778 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 7 15.244 1.653 1.226 0.705 1.000 0.333 O 1.404 Z: 6 2.825 1.283 1.231 0.272 0.800 0.400 C 0.715 Z: 9 5.299 1.824 0.275 0.451 0.750 0.375 CB 1.129 Z: 7 14.209 2.185 0.130 0.853 1.000 0.500 CB 1.737 7 residues pruned to eliminate duplicates Z: 6 4.030 1.769 0.185 0.767 0.800 0.400 CB 0.848 6 residues pruned to eliminate duplicates Z: 10 8.540 1.854 0.631 0.751 0.667 0.333 CB 1.129 9 residues pruned to eliminate duplicates Z: 11 8.702 1.666 0.242 0.756 0.900 0.700 CB 1.176 11 residues pruned to eliminate duplicates Z: 7 3.816 2.189 0.321 0.330 0.833 0.500 CB 0.779 Z: 8 7.461 1.837 0.523 0.800 0.857 0.857 CB 0.905 7 residues pruned to eliminate duplicates Z: 10 7.723 1.710 -0.007 0.762 0.889 0.889 CB 1.352 9 residues pruned to eliminate duplicates Z: 6 5.093 1.855 0.147 0.703 0.600 0.600 CB 1.483 6 residues pruned to eliminate duplicates Z: 11 7.123 1.669 0.272 0.672 0.900 0.700 CB 1.006 Z: 12 7.596 1.695 0.286 0.577 0.909 0.727 CB 1.073 Z: 12 10.922 2.139 0.139 0.495 1.000 0.364 CB 1.359 11 residues pruned to eliminate duplicates Z: 10 15.978 2.219 0.217 0.744 0.889 0.556 O 1.783 10 residues pruned to eliminate duplicates Z: 10 9.752 1.663 0.478 0.799 0.889 0.778 N 1.146 10 residues pruned to eliminate duplicates Z: 6 2.036 1.615 0.338 0.295 0.600 0.600 CB 0.883 Z: 7 4.141 1.895 0.146 0.571 0.667 0.167 N 1.090 Z: 8 6.468 1.801 0.046 0.612 0.857 0.429 N 1.361 11 residues pruned to eliminate duplicates Z: 7 6.741 1.799 0.292 0.368 0.833 0.500 CB 1.636 Z: 8 5.306 1.675 -0.167 0.562 1.000 0.857 CB 1.354 Z: 12 7.305 1.482 0.413 0.758 0.909 0.636 CB 0.919 12 residues pruned to eliminate duplicates Z: 9 6.468 1.631 0.071 0.876 1.000 0.875 CB 0.951 9 residues pruned to eliminate duplicates Z: 7 7.945 1.858 0.295 0.378 1.000 0.500 CB 1.536 8 residues pruned to eliminate duplicates Z: 8 4.558 1.613 0.440 0.503 0.714 0.571 CB 1.036 6 residues pruned to eliminate duplicates Z: 6 6.254 1.636 0.421 0.519 0.800 0.400 CB 1.476 Z: 9 3.126 1.949 0.356 0.152 0.625 0.375 CB 1.026 9 residues pruned to eliminate duplicates Z: 13 6.904 1.841 0.393 0.380 0.833 0.417 CB 1.059 13 residues pruned to eliminate duplicates Z: 9 2.277 1.427 0.824 0.188 0.500 0.375 O 0.899 Z: 6 5.612 1.798 0.365 0.412 0.800 0.400 CB 1.402 6 residues pruned to eliminate duplicates 6 1.936 1.717 0.112 0.508 0.600 0.400 CB 0.750 ? Z: 9 6.406 1.715 0.186 0.704 0.750 0.625 N 1.232 7 residues pruned to eliminate duplicates Z: 10 7.934 1.676 0.362 0.712 0.889 0.778 CB 1.075 10 residues pruned to eliminate duplicates Z: 7 4.257 1.387 0.760 0.590 0.667 0.667 CB 0.980 6 residues pruned to eliminate duplicates Z: 11 5.700 2.108 0.392 0.285 0.700 0.400 CB 1.118 11 residues pruned to eliminate duplicates Z: 8 12.421 1.508 1.096 0.742 1.000 0.286 O 1.196 8 residues pruned to eliminate duplicates Z: 7 5.720 2.181 0.739 0.646 0.833 0.667 CB 0.645 7 residues pruned to eliminate duplicates Z: 10 3.934 1.761 0.316 0.198 0.667 0.556 CB 1.215 Z: 10 4.920 1.956 0.270 0.187 0.667 0.333 CB 1.440 Z: 7 5.492 1.810 0.523 0.548 0.833 0.500 CB 0.931 Z: 6 4.425 1.439 0.487 0.614 0.800 0.600 O 1.038 Z: 8 5.801 1.946 0.189 0.746 0.857 0.571 CB 0.887 8 residues pruned to eliminate duplicates 6 1.841 1.338 0.734 0.346 0.400 0.400 N 1.049 ? Z: 7 5.380 1.726 0.200 0.434 0.833 0.333 CB 1.363 Z: 10 6.006 1.626 0.159 0.880 1.000 0.889 CB 0.770 13 residues pruned to eliminate duplicates Z: 12 9.093 1.833 0.570 0.585 0.727 0.455 CB 1.207 12 residues pruned to eliminate duplicates Z: 11 11.116 2.012 0.492 0.669 0.900 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 7 4.237 1.789 -0.021 0.537 0.667 0.500 CB 1.428 Z: 6 7.129 2.060 0.877 0.616 0.800 0.600 CB 0.923 6 residues pruned to eliminate duplicates Z: 11 4.149 1.903 0.283 0.368 0.700 0.400 CB 0.885 Z: 6 6.152 1.643 0.404 0.515 0.800 0.600 CB 1.469 6 residues pruned to eliminate duplicates Z: 11 14.677 2.287 0.296 0.717 0.900 0.800 CB 1.431 11 residues pruned to eliminate duplicates Z: 10 3.518 1.527 0.451 0.115 0.667 0.111 CB 1.291 Z: 12 10.510 1.931 0.605 0.785 0.636 0.455 CB 1.250 12 residues pruned to eliminate duplicates Z: 7 4.441 1.743 0.617 0.250 0.667 0.333 CB 1.287 Z: 6 6.810 2.014 0.541 0.465 1.000 0.800 N 1.017 6 residues pruned to eliminate duplicates Z: 15 11.021 1.743 0.693 0.539 0.786 0.500 CB 1.223 9 residues pruned to eliminate duplicates Z: 7 5.660 1.627 0.730 0.435 0.833 0.500 C 1.054 9 1.625 1.402 0.494 0.314 0.375 0.250 CB 0.899 ? Z: 7 3.116 1.583 0.337 0.342 0.667 0.167 CB 1.070 6 1.871 1.759 0.525 0.289 0.600 0.400 CB 0.659 ? Z: 7 3.182 1.436 1.036 0.246 0.667 0.167 O 0.893 Z: 7 9.595 1.998 0.315 0.808 0.833 0.667 N 1.368 7 residues pruned to eliminate duplicates Z: 10 4.074 1.605 0.341 0.285 0.778 0.444 CB 1.034 10 residues pruned to eliminate duplicates Z: 6 3.499 1.537 0.524 0.366 0.600 0.400 CB 1.286 Z: 6 3.368 2.076 -0.140 0.422 1.000 0.400 CB 0.916 Z: 8 6.289 1.674 0.588 0.437 0.714 0.286 CB 1.336 Z: 11 4.234 1.588 0.074 0.296 0.700 0.100 CB 1.409 Z: 6 5.745 1.665 0.717 0.831 0.800 0.800 CB 0.844 6 1.998 1.318 0.287 0.485 0.600 0.600 CB 0.891 ? 6 0.530 1.311 0.711 0.460 0.600 0.400 CB 0.184 ? Z: 7 2.093 1.544 0.020 0.549 0.500 0.333 N 1.034 Z: 9 8.211 1.708 0.318 0.644 0.875 0.500 N 1.289 7 residues pruned to eliminate duplicates Z: 12 11.377 2.059 0.764 0.346 0.727 0.545 CB 1.535 12 residues pruned to eliminate duplicates Z: 6 4.598 1.706 0.882 0.276 0.800 0.800 CB 1.032 Z: 12 4.669 1.878 0.089 0.353 0.909 0.364 CB 0.888 Z: 11 11.863 2.183 0.135 0.700 0.900 0.700 CB 1.402 11 residues pruned to eliminate duplicates Z: 10 3.769 1.633 0.431 0.293 0.556 0.444 CB 1.221 Z: 8 3.775 1.833 -0.045 0.399 1.000 0.286 CB 0.907 Z: 6 3.701 1.563 0.274 0.390 1.000 0.400 CB 0.934 Z: 7 10.693 1.845 0.438 0.732 1.000 0.833 N 1.335 7 residues pruned to eliminate duplicates Z: 8 6.064 1.731 0.565 0.345 0.857 0.571 CB 1.168 Z: 6 9.028 2.211 0.735 0.388 0.800 0.200 CB 1.481 6 1.779 1.569 0.078 0.281 0.600 0.400 CB 1.004 ? Z: 13 7.992 1.818 0.251 0.425 0.833 0.417 CB 1.316 14 residues pruned to eliminate duplicates Z: 6 2.737 1.034 0.481 0.835 0.800 0.400 N 0.748 Z: 6 6.046 1.890 0.194 0.709 0.800 0.400 CB 1.240 6 residues pruned to eliminate duplicates Z: 10 8.538 1.645 0.274 0.829 0.889 0.778 N 1.149 8 residues pruned to eliminate duplicates Z: 6 4.777 1.131 0.898 0.774 1.000 0.600 CB 0.781 Z: 6 3.355 1.270 0.125 0.739 1.000 0.600 CB 0.847 Z: 7 5.307 1.792 0.068 0.521 0.833 0.667 N 1.330 7 residues pruned to eliminate duplicates Z: 7 5.612 1.761 0.306 0.444 0.833 0.667 O 1.265 8 residues pruned to eliminate duplicates Z: 6 3.045 1.207 1.391 0.368 0.800 0.600 CB 0.680 Z: 9 2.845 1.694 0.566 0.245 0.500 0.375 CB 1.018 Z: 7 4.191 1.874 -0.020 0.670 0.833 0.500 CB 0.956 7 residues pruned to eliminate duplicates Z: 6 2.510 1.374 0.566 0.479 0.600 0.400 CB 0.888 Z: 9 3.480 1.454 0.281 0.277 0.875 0.375 CB 0.971 Z: 11 6.457 1.793 0.641 0.333 0.600 0.300 CB 1.388 9 residues pruned to eliminate duplicates Z: 7 4.250 1.363 0.607 0.454 0.833 0.333 N 0.997 Z: 6 2.920 1.458 0.310 0.469 0.800 0.400 N 0.882 Z: 9 5.663 1.740 0.381 0.302 0.875 0.250 CB 1.189 Z: 7 5.947 1.570 0.443 0.531 0.833 0.500 CB 1.247 Z: 6 4.379 1.566 0.144 0.632 0.800 0.800 CB 1.206 Z: 11 4.499 1.795 0.305 0.375 0.800 0.500 CB 0.868 Z: 9 5.846 1.901 0.351 0.489 0.625 0.500 N 1.302 Z: 8 5.561 1.567 0.472 0.518 0.714 0.286 CB 1.253 6 1.170 1.455 0.517 0.403 0.800 0.600 CB 0.328 ? Z: 6 3.118 1.826 0.766 0.458 0.600 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 8 2.811 1.358 0.113 0.366 0.714 0.286 CB 1.137 6 0.979 1.324 0.565 0.710 1.000 0.600 CB 0.175 ? 7 1.857 1.358 0.556 0.178 0.500 0.333 N 1.058 ? Z: 12 12.177 1.944 0.579 0.650 0.818 0.727 CB 1.271 18 residues pruned to eliminate duplicates Z: 8 6.918 2.173 0.478 0.479 0.714 0.571 CB 1.164 Z: 6 2.660 1.554 0.406 0.297 0.600 0.400 N 1.138 Z: 11 8.063 1.759 0.306 0.599 0.800 0.600 CB 1.262 11 residues pruned to eliminate duplicates Z: 10 6.591 1.741 0.488 0.236 0.778 0.222 CB 1.482 8 residues pruned to eliminate duplicates Z: 7 2.788 1.640 0.487 0.198 0.500 0.167 CA 1.338 Z: 6 3.329 1.150 0.538 0.819 1.000 0.800 N 0.638 Z: 11 2.977 1.600 0.553 0.229 0.600 0.400 N 0.866 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.145 1.787 0.391 0.670 0.875 0.250 CB 1.132 Z: 8 5.567 1.717 0.097 0.596 1.000 0.143 CB 1.019 9 residues pruned to eliminate duplicates Z: 7 6.578 2.001 0.286 0.592 0.667 0.333 CB 1.433 7 residues pruned to eliminate duplicates Z: 9 10.779 2.232 0.094 0.554 0.875 0.375 CB 1.691 8 residues pruned to eliminate duplicates Z: 10 11.643 2.138 0.186 0.579 0.889 0.556 CB 1.596 9 residues pruned to eliminate duplicates Z: 6 5.274 1.405 0.671 0.568 1.000 0.200 CB 0.941 4 residues pruned to eliminate duplicates Z: 7 2.602 1.632 0.337 0.297 0.500 0.333 CB 1.221 7 residues pruned to eliminate duplicates Z: 9 10.135 1.970 0.516 0.492 0.875 0.500 CB 1.382 11 residues pruned to eliminate duplicates Z: 8 5.819 1.945 0.339 0.732 0.714 0.571 CB 0.960 8 residues pruned to eliminate duplicates Z: 7 9.988 2.076 0.588 0.676 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 7.940 1.963 0.435 0.826 1.000 0.833 CB 0.867 7 residues pruned to eliminate duplicates Z: 6 8.577 2.027 0.565 0.723 0.800 0.800 CB 1.236 6 residues pruned to eliminate duplicates Z: 6 11.614 2.027 0.709 0.792 1.000 0.800 CB 1.161 7 residues pruned to eliminate duplicates Z: 8 10.916 1.500 0.785 0.790 1.000 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 7 13.441 1.740 0.592 0.802 1.000 0.833 CB 1.522 7 residues pruned to eliminate duplicates Z: 8 7.122 1.583 0.491 0.554 0.857 0.429 O 1.262 8 residues pruned to eliminate duplicates Z: 6 3.199 1.393 0.521 0.436 0.600 0.400 O 1.201 6 residues pruned to eliminate duplicates Z: 7 4.486 1.482 0.824 0.341 0.833 0.333 CB 0.966 7 residues pruned to eliminate duplicates Z: 7 3.078 1.557 0.452 0.460 0.500 0.500 CB 1.158 7 residues pruned to eliminate duplicates Z: 9 4.106 1.448 0.394 0.442 0.750 0.375 CB 1.018 7 residues pruned to eliminate duplicates Z: 8 3.818 1.206 0.410 0.541 0.857 0.429 CB 0.952 7 residues pruned to eliminate duplicates Z: 6 3.242 1.541 0.299 0.401 1.000 0.600 CB 0.804 6 residues pruned to eliminate duplicates Z: 9 6.372 1.778 0.545 0.265 0.750 0.500 CB 1.429 7 residues pruned to eliminate duplicates Z: 11 4.863 1.372 0.603 0.351 0.800 0.300 CB 1.028 17 residues pruned to eliminate duplicates Z: 7 5.374 1.488 0.319 0.385 1.000 0.167 N 1.263 7 residues pruned to eliminate duplicates Z: 8 6.456 1.826 0.130 0.368 0.857 0.286 O 1.590 7 residues pruned to eliminate duplicates Z: 9 14.832 2.146 0.301 0.843 1.000 0.875 CB 1.399 9 residues pruned to eliminate duplicates Z: 15 13.917 1.802 0.634 0.563 0.929 0.571 CB 1.280 15 residues pruned to eliminate duplicates Z: 9 12.278 2.125 0.590 0.535 0.875 0.625 CB 1.419 17 residues pruned to eliminate duplicates Z: 11 15.160 2.074 0.541 0.876 0.900 0.900 CB 1.211 11 residues pruned to eliminate duplicates Z: 9 14.097 2.102 0.639 0.783 0.875 0.875 CB 1.289 9 residues pruned to eliminate duplicates Z: 9 17.545 2.134 0.708 0.875 0.875 0.875 CB 1.414 10 residues pruned to eliminate duplicates Z: 10 18.719 2.077 0.611 0.864 1.000 0.667 CB 1.367 10 residues pruned to eliminate duplicates Z: 10 17.851 2.047 0.796 0.781 0.889 0.556 CB 1.422 10 residues pruned to eliminate duplicates Z: 6 5.946 1.928 -0.008 0.515 1.000 0.600 CB 1.370 8 residues pruned to eliminate duplicates Z: 8 9.938 1.843 0.698 0.725 1.000 0.571 N 0.980 13 residues pruned to eliminate duplicates Z: 11 6.378 1.875 0.438 0.297 0.800 0.200 CB 1.174 11 residues pruned to eliminate duplicates Z: 8 10.187 2.023 0.244 0.617 1.000 0.429 CB 1.370 8 residues pruned to eliminate duplicates Z: 7 5.134 1.908 0.357 0.469 0.667 0.500 CB 1.253 7 residues pruned to eliminate duplicates Z: 6 3.182 1.704 0.402 0.399 0.600 0.400 CB 1.104 6 residues pruned to eliminate duplicates Z: 11 6.226 1.673 0.853 0.514 0.600 0.300 N 1.043 11 residues pruned to eliminate duplicates Z: 8 3.416 1.676 0.121 0.341 0.714 0.286 CB 1.144 8 residues pruned to eliminate duplicates Z: 7 4.947 1.684 0.745 0.400 0.667 0.667 CB 1.146 7 residues pruned to eliminate duplicates Z: 12 16.412 2.190 0.442 0.789 1.000 0.636 CB 1.216 12 residues pruned to eliminate duplicates Z: 6 5.341 1.537 1.571 0.318 0.600 0.400 O 1.231 6 residues pruned to eliminate duplicates Z: 11 14.286 2.365 0.109 0.657 1.000 0.700 CB 1.489 11 residues pruned to eliminate duplicates Z: 12 11.792 2.089 0.308 0.615 0.909 0.636 CB 1.284 12 residues pruned to eliminate duplicates Z: 9 5.828 2.270 0.275 0.158 0.750 0.375 CB 1.444 9 residues pruned to eliminate duplicates Z: 14 10.840 2.214 0.325 0.370 0.769 0.385 CB 1.532 14 residues pruned to eliminate duplicates Z: 12 17.314 2.257 0.530 0.627 0.909 0.455 CB 1.476 11 residues pruned to eliminate duplicates Z: 12 19.039 2.270 0.746 0.665 0.818 0.727 CB 1.520 12 residues pruned to eliminate duplicates Z: 12 11.311 2.086 0.438 0.617 0.909 0.455 CB 1.120 12 residues pruned to eliminate duplicates Z: 13 15.693 2.274 0.638 0.492 0.750 0.417 N 1.635 13 residues pruned to eliminate duplicates Z: 12 16.899 2.368 0.574 0.506 0.818 0.273 CB 1.661 12 residues pruned to eliminate duplicates Z: 10 7.649 2.161 0.736 0.441 0.667 0.333 CB 1.083 10 residues pruned to eliminate duplicates Z: 6 4.165 1.911 0.641 0.365 0.600 0.200 N 1.144 Z: 12 13.154 2.200 0.585 0.577 0.727 0.455 N 1.453 18 residues pruned to eliminate duplicates Z: 14 15.668 2.288 0.417 0.546 0.769 0.462 CB 1.665 14 residues pruned to eliminate duplicates Z: 9 24.466 2.269 0.609 0.803 1.000 0.750 CB 1.818 16 residues pruned to eliminate duplicates Z: 9 18.352 2.276 0.569 0.806 0.750 0.750 CB 1.855 9 residues pruned to eliminate duplicates Z: 8 18.111 2.258 0.603 0.723 0.857 0.714 CB 1.804 7 residues pruned to eliminate duplicates Z: 10 14.019 1.988 0.636 0.660 0.778 0.444 O 1.593 10 residues pruned to eliminate duplicates Z: 7 27.458 2.417 0.909 0.844 1.000 0.667 CB 1.808 10 residues pruned to eliminate duplicates Z: 11 15.050 2.047 0.603 0.742 0.900 0.600 CB 1.298 9 residues pruned to eliminate duplicates Z: 10 26.171 2.200 0.654 0.869 1.000 0.556 CB 1.750 9 residues pruned to eliminate duplicates Z: 10 22.297 2.185 0.531 0.782 1.000 0.556 CB 1.733 10 residues pruned to eliminate duplicates Z: 10 5.337 2.095 0.339 0.276 0.889 0.111 CB 0.920 7 residues pruned to eliminate duplicates Z: 8 6.482 1.814 0.147 0.506 1.000 0.143 CB 1.170 10 residues pruned to eliminate duplicates Z: 10 9.853 1.697 0.137 0.800 1.000 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 10 12.671 1.892 0.524 0.588 0.889 0.444 N 1.515 9 residues pruned to eliminate duplicates Z: 8 11.980 1.865 0.403 0.763 1.000 0.714 N 1.370 8 residues pruned to eliminate duplicates Z: 9 14.128 1.888 0.548 0.685 1.000 0.875 CB 1.443 10 residues pruned to eliminate duplicates Z: 9 9.102 1.818 0.391 0.660 0.875 0.625 CB 1.253 9 residues pruned to eliminate duplicates Z: 10 11.278 1.891 0.355 0.656 1.000 0.444 CB 1.269 9 residues pruned to eliminate duplicates Z: 12 10.659 1.642 0.467 0.725 1.000 0.818 CB 1.089 12 residues pruned to eliminate duplicates Z: 10 12.669 1.861 0.506 0.641 1.000 0.778 CB 1.320 10 residues pruned to eliminate duplicates Z: 8 7.510 1.889 0.359 0.639 1.000 0.286 CB 0.971 5 residues pruned to eliminate duplicates Z: 11 11.083 1.489 0.689 0.699 1.000 0.600 O 1.162 9 residues pruned to eliminate duplicates Z: 7 4.869 1.670 0.277 0.587 0.667 0.333 CB 1.286 7 residues pruned to eliminate duplicates Z: 8 9.918 1.810 0.224 0.652 1.000 0.571 N 1.469 8 residues pruned to eliminate duplicates Z: 7 10.853 1.797 0.314 0.794 1.000 0.667 CB 1.450 7 residues pruned to eliminate duplicates Z: 7 11.616 1.833 0.355 0.787 1.000 0.667 N 1.484 7 residues pruned to eliminate duplicates Z: 7 4.071 1.752 0.245 0.477 0.667 0.333 CB 1.169 5 residues pruned to eliminate duplicates Z: 10 14.598 1.759 0.560 0.734 0.889 0.778 N 1.617 10 residues pruned to eliminate duplicates Z: 9 10.771 1.911 0.216 0.783 0.875 0.625 CB 1.460 9 residues pruned to eliminate duplicates Z: 8 6.005 1.816 0.093 0.679 0.714 0.429 N 1.358 8 residues pruned to eliminate duplicates Z: 16 12.030 1.885 0.423 0.639 0.867 0.467 CB 1.173 25 residues pruned to eliminate duplicates Z: 9 12.262 1.864 0.473 0.739 0.875 0.500 CB 1.456 10 residues pruned to eliminate duplicates Z: 11 9.515 1.698 0.218 0.665 0.900 0.400 CB 1.387 11 residues pruned to eliminate duplicates Z: 16 6.927 1.773 0.253 0.462 0.800 0.400 CB 1.046 16 residues pruned to eliminate duplicates Z: 10 14.482 2.195 0.533 0.658 0.889 0.556 CB 1.394 10 residues pruned to eliminate duplicates Z: 9 6.621 2.217 0.431 0.508 0.500 0.250 CB 1.464 8 residues pruned to eliminate duplicates Z: 12 19.247 1.992 0.613 0.724 1.000 0.364 CB 1.476 12 residues pruned to eliminate duplicates Z: 14 21.476 1.997 0.943 0.760 0.923 0.692 CB 1.320 15 residues pruned to eliminate duplicates Z: 10 21.223 2.144 0.777 0.810 1.000 0.778 CB 1.417 12 residues pruned to eliminate duplicates Z: 16 19.191 1.862 0.740 0.838 0.867 0.733 CB 1.319 13 residues pruned to eliminate duplicates Z: 9 21.942 2.228 0.928 0.781 1.000 0.500 CB 1.411 11 residues pruned to eliminate duplicates Z: 14 17.572 2.066 0.675 0.760 0.846 0.692 CB 1.321 14 residues pruned to eliminate duplicates Z: 12 11.505 1.943 0.710 0.478 0.818 0.182 CB 1.304 12 residues pruned to eliminate duplicates Z: 10 11.823 1.941 0.837 0.495 0.889 0.222 CB 1.250 10 residues pruned to eliminate duplicates Z: 14 12.103 1.941 0.831 0.654 0.692 0.308 CB 1.182 14 residues pruned to eliminate duplicates Z: 10 4.637 1.786 0.822 0.545 0.444 0.000 CB 1.022 10 residues pruned to eliminate duplicates Z: 13 14.800 1.927 0.757 0.725 0.750 0.333 CB 1.373 13 residues pruned to eliminate duplicates Z: 6 7.310 1.988 0.297 0.525 0.800 0.600 O 1.546 Z: 7 14.203 2.342 0.394 0.557 1.000 0.333 CB 1.680 6 residues pruned to eliminate duplicates Z: 8 14.990 2.189 0.392 0.674 1.000 0.571 CB 1.584 7 residues pruned to eliminate duplicates Z: 6 3.215 2.010 0.943 0.411 0.600 0.000 CB 0.674 6 residues pruned to eliminate duplicates 217 residues left after pruning, divided into chains as follows: A: 12 B: 11 C: 7 D: 7 E: 10 F: 10 G: 8 H: 7 I: 10 J: 6 K: 10 L: 10 M: 12 N: 13 O: 10 P: 9 Q: 10 R: 13 S: 18 T: 8 U: 16 CC for partial structure against native data = 14.41 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.547, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.627, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.671, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.663, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.661, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.659, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.657, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2761 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 577 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 19.180 2.467 0.541 0.748 0.800 0.600 CB 1.597 B: 10 11.649 1.998 0.773 0.718 0.889 0.444 CB 1.013 C: 8 18.469 2.493 0.310 0.861 0.857 0.571 CB 1.832 8 residues pruned to eliminate duplicates D: 6 10.969 1.878 0.804 0.431 1.000 0.200 C 1.555 E: 7 5.463 2.241 0.540 0.762 0.833 0.833 CB 0.615 F: 7 4.147 2.205 -0.032 0.406 0.667 0.333 CB 1.313 G: 6 8.166 2.160 0.457 0.629 0.800 0.600 CB 1.285 H: 11 11.827 2.232 0.593 0.550 0.600 0.200 CB 1.669 12 residues pruned to eliminate duplicates I: 7 3.620 1.742 0.407 0.252 0.667 0.500 CB 1.202 J: 10 11.258 2.149 0.457 0.626 0.778 0.444 CB 1.368 7 residues pruned to eliminate duplicates K: 10 15.108 2.493 0.334 0.771 0.667 0.556 CB 1.787 10 residues pruned to eliminate duplicates L: 7 4.601 2.259 -0.043 0.528 0.667 0.667 CB 1.268 M: 13 11.367 2.013 0.512 0.703 0.750 0.500 CB 1.195 13 residues pruned to eliminate duplicates N: 7 4.280 1.584 0.733 0.394 0.833 0.667 CB 0.855 O: 11 18.028 2.267 0.805 0.861 0.700 0.400 CB 1.463 11 residues pruned to eliminate duplicates P: 7 5.888 1.823 0.851 0.250 0.833 0.667 CB 1.140 Q: 8 9.807 2.277 0.506 0.597 1.000 0.571 CB 0.985 R: 8 4.690 2.188 0.301 0.495 0.571 0.286 CB 1.096 6 residues pruned to eliminate duplicates S: 13 10.172 2.171 0.377 0.655 0.917 0.667 CB 0.928 8 residues pruned to eliminate duplicates T: 6 9.253 1.973 0.688 0.495 0.800 0.400 CB 1.561 U: 15 13.990 2.055 0.353 0.621 0.929 0.643 CB 1.293 12 residues pruned to eliminate duplicates V: 9 20.444 2.174 0.957 0.766 1.000 0.250 CB 1.343 8 residues pruned to eliminate duplicates W: 9 4.304 1.725 0.747 0.483 0.875 0.375 CB 0.587 X: 8 5.480 2.073 0.418 0.310 0.714 0.286 CB 1.218 Y: 10 14.398 2.064 0.323 0.662 1.000 0.444 CB 1.513 Z: 7 9.976 2.079 0.592 0.721 1.000 0.500 CB 1.007 Z: 10 14.333 2.075 0.596 0.721 0.889 0.556 CB 1.330 Z: 7 5.859 1.426 0.586 0.746 0.833 0.667 CB 1.018 Z: 9 11.704 1.917 0.476 0.797 0.750 0.625 CB 1.503 Z: 9 11.142 2.054 0.464 0.631 0.750 0.500 N 1.545 8 residues pruned to eliminate duplicates Z: 15 6.153 1.716 0.370 0.336 0.643 0.429 N 1.301 7 residues pruned to eliminate duplicates Z: 10 7.270 1.791 0.734 0.314 0.667 0.556 CB 1.438 Z: 6 3.539 1.824 1.013 0.293 0.400 0.400 CB 1.358 Z: 8 12.305 2.005 0.294 0.793 1.000 0.857 N 1.386 8 residues pruned to eliminate duplicates Z: 9 17.691 2.597 -0.072 0.765 1.000 0.625 CB 2.051 9 residues pruned to eliminate duplicates Z: 10 12.511 2.361 0.214 0.527 0.889 0.556 CB 1.594 10 residues pruned to eliminate duplicates Z: 10 12.285 2.039 0.573 0.808 0.778 0.556 CB 1.255 10 residues pruned to eliminate duplicates Z: 8 8.481 1.807 0.298 0.850 1.000 0.714 CB 1.012 Z: 6 2.692 1.262 0.144 0.608 1.000 0.400 CB 0.753 Z: 9 3.209 1.575 0.455 0.622 0.500 0.500 CB 0.883 Z: 8 10.964 2.145 0.190 0.899 1.000 1.000 CB 1.160 16 residues pruned to eliminate duplicates Z: 9 10.499 1.559 1.013 0.625 0.875 0.375 N 1.202 Z: 7 2.376 1.547 0.193 0.329 0.500 0.333 CB 1.269 Z: 7 3.903 1.811 0.525 0.408 0.500 0.333 CB 1.271 Z: 6 2.806 1.709 0.206 0.293 0.600 0.400 CB 1.279 Z: 6 3.751 1.421 0.584 0.541 0.600 0.600 O 1.193 5 residues pruned to eliminate duplicates Z: 10 23.504 2.176 0.849 0.842 1.000 0.667 N 1.451 10 residues pruned to eliminate duplicates Z: 8 6.389 1.821 0.475 0.299 0.857 0.571 CB 1.313 Z: 6 5.276 1.980 -0.042 0.546 0.800 0.600 CB 1.486 9 residues pruned to eliminate duplicates Z: 7 2.513 1.554 0.425 0.691 0.667 0.500 CB 0.583 Z: 8 7.090 2.362 0.155 0.307 0.857 0.429 CB 1.420 8 residues pruned to eliminate duplicates Z: 6 2.581 1.550 -0.002 0.635 0.600 0.400 CB 1.096 Z: 14 4.470 1.653 0.250 0.269 0.769 0.462 N 1.014 Z: 8 8.549 1.797 0.788 0.735 1.000 0.429 CB 0.814 Z: 8 9.817 2.011 0.320 0.641 0.857 0.714 CB 1.429 9 residues pruned to eliminate duplicates Z: 9 11.877 2.025 0.123 0.688 1.000 0.625 CB 1.555 9 residues pruned to eliminate duplicates Z: 8 13.360 2.129 0.709 0.775 1.000 0.571 CB 1.089 Z: 6 6.779 1.345 0.459 0.742 1.000 0.800 N 1.244 Z: 8 5.915 1.986 0.977 0.622 0.714 0.429 CB 0.710 7 residues pruned to eliminate duplicates Z: 9 19.600 2.460 0.362 0.671 0.875 0.500 O 2.018 8 residues pruned to eliminate duplicates Z: 11 12.436 2.224 0.279 0.606 1.000 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 9 9.355 2.040 0.231 0.762 0.875 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 15 8.544 1.665 0.497 0.402 0.786 0.500 O 1.293 10 residues pruned to eliminate duplicates Z: 8 9.645 1.895 0.651 0.694 0.714 0.429 N 1.367 8 residues pruned to eliminate duplicates Z: 9 6.342 1.657 0.440 0.850 1.000 1.000 CB 0.696 8 residues pruned to eliminate duplicates Z: 6 5.811 2.065 -0.300 0.680 1.000 0.400 CB 1.524 6 1.141 1.205 -0.025 0.554 1.000 0.400 CB 0.413 ? Z: 6 5.584 1.715 0.453 0.818 0.800 0.400 CB 0.951 Z: 6 6.672 1.634 0.227 0.738 1.000 1.000 O 1.202 7 residues pruned to eliminate duplicates Z: 7 7.909 1.890 0.420 0.646 0.833 0.500 CB 1.260 Z: 9 8.897 2.040 0.245 0.408 0.875 0.500 CB 1.559 9 residues pruned to eliminate duplicates Z: 8 6.913 1.771 0.419 0.312 0.857 0.714 O 1.493 Z: 7 4.531 1.777 0.429 0.266 0.667 0.333 CB 1.427 Z: 10 5.858 1.371 0.559 0.625 0.778 0.444 CB 1.044 13 residues pruned to eliminate duplicates Z: 12 9.305 2.078 0.144 0.609 1.000 0.636 CB 1.064 Z: 9 5.665 1.766 0.473 0.324 0.875 0.125 CB 1.067 8 residues pruned to eliminate duplicates Z: 9 5.619 1.675 0.647 0.194 0.750 0.250 CB 1.384 6 1.402 1.444 0.222 0.100 0.800 0.400 CB 0.741 ? Z: 6 2.256 1.405 0.396 0.313 0.600 0.400 CB 1.054 Z: 9 8.334 1.719 0.321 0.657 1.000 0.750 N 1.122 8 residues pruned to eliminate duplicates Z: 9 6.122 1.551 0.011 0.847 1.000 0.875 CB 1.025 Z: 13 7.880 1.735 0.571 0.584 0.583 0.333 CB 1.319 19 residues pruned to eliminate duplicates Z: 13 3.708 1.609 0.469 0.321 0.833 0.500 CB 0.662 14 residues pruned to eliminate duplicates Z: 9 9.468 1.836 0.173 0.790 0.875 0.750 CB 1.378 11 residues pruned to eliminate duplicates Z: 8 8.584 1.801 0.200 0.657 1.000 1.000 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 9.167 1.788 0.334 0.697 1.000 1.000 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 2.859 1.345 0.043 0.375 1.000 0.400 CB 1.042 Z: 8 6.449 2.184 0.547 0.412 0.571 0.429 CB 1.384 7 residues pruned to eliminate duplicates Z: 6 5.279 1.848 0.378 0.463 0.800 0.600 CB 1.203 Z: 7 3.411 1.668 0.640 0.430 0.833 0.333 CB 0.657 6 residues pruned to eliminate duplicates Z: 9 2.268 1.469 -0.092 0.245 0.750 0.375 O 1.077 Z: 7 6.729 1.871 0.865 0.502 0.667 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 10 19.693 2.162 0.805 0.823 1.000 0.889 CB 1.272 10 residues pruned to eliminate duplicates Z: 9 11.612 1.755 0.300 0.812 1.000 0.750 N 1.371 6 1.930 1.541 0.374 0.410 0.600 0.400 CB 0.746 ? Z: 7 2.300 1.889 0.326 0.239 0.667 0.500 CB 0.761 8 1.524 1.379 0.491 0.071 0.571 0.286 CB 0.857 ? Z: 9 2.088 1.478 0.861 0.325 0.625 0.375 N 0.520 Z: 7 5.350 1.619 0.138 0.497 1.000 0.500 CB 1.189 7 1.504 1.625 0.073 0.260 0.500 0.500 CB 0.926 ? 6 1.916 1.683 0.014 0.494 0.600 0.600 CB 0.842 ? Z: 10 9.700 1.872 0.283 0.602 1.000 0.667 CB 1.221 8 residues pruned to eliminate duplicates Z: 8 3.144 1.550 0.417 0.352 0.714 0.714 CB 0.889 Z: 8 2.592 1.475 0.182 0.316 0.714 0.429 CB 0.965 6 1.390 1.861 0.079 0.183 0.600 0.400 CB 0.755 ? Z: 7 5.339 1.887 0.525 0.253 0.667 0.333 CB 1.510 8 1.560 1.500 0.533 0.304 0.429 0.429 CB 0.744 ? Z: 8 7.581 1.707 0.466 0.846 1.000 0.857 CB 0.851 Z: 6 2.193 1.819 0.724 0.100 0.600 0.200 CB 0.869 Z: 7 14.228 2.046 0.548 0.761 1.000 0.667 N 1.454 7 residues pruned to eliminate duplicates Z: 11 5.984 1.829 0.366 0.568 1.000 0.600 CB 0.709 Z: 8 8.404 2.012 0.542 0.673 0.857 0.857 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 6.042 1.578 1.247 0.727 0.800 0.400 CB 0.776 Z: 14 5.926 1.805 0.270 0.441 0.615 0.077 CB 1.239 Z: 7 6.736 1.741 0.432 0.661 0.833 0.333 N 1.141 7 residues pruned to eliminate duplicates Z: 9 2.247 1.536 0.368 0.138 0.500 0.375 O 1.185 Z: 6 5.648 1.521 0.448 0.607 0.800 0.600 O 1.295 6 residues pruned to eliminate duplicates Z: 8 2.409 1.520 0.700 0.239 0.571 0.286 CB 0.834 Z: 6 6.008 1.790 0.412 0.661 0.800 0.400 CB 1.145 8 residues pruned to eliminate duplicates Z: 11 11.141 2.186 0.400 0.593 0.800 0.300 CB 1.317 Z: 6 2.951 1.262 0.534 0.431 0.800 0.400 CB 0.915 Z: 8 7.173 2.163 0.138 0.758 0.857 0.714 CB 1.022 Z: 6 8.068 1.931 0.498 0.587 0.800 0.600 CB 1.434 Z: 10 7.251 1.946 0.155 0.484 0.778 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 11 14.242 1.729 0.579 0.773 1.000 0.600 N 1.296 9 residues pruned to eliminate duplicates Z: 13 3.369 1.513 0.505 0.344 0.583 0.417 CB 0.868 Z: 12 4.101 1.817 0.367 0.294 0.545 0.364 CB 1.149 7 residues pruned to eliminate duplicates Z: 7 5.249 1.842 0.431 0.242 0.833 0.500 CB 1.315 Z: 10 6.275 1.674 0.559 0.384 1.000 0.111 CB 0.906 Z: 6 5.733 1.551 0.771 0.414 0.800 0.400 C 1.276 Z: 6 2.099 1.378 0.339 0.374 0.600 0.400 CB 0.970 Z: 6 3.011 1.702 0.190 0.310 0.600 0.600 CB 1.369 Z: 11 6.256 1.718 0.405 0.476 0.700 0.400 CB 1.200 12 residues pruned to eliminate duplicates Z: 12 3.665 1.359 0.310 0.194 0.818 0.273 N 1.094 Z: 8 2.028 1.582 0.392 0.256 0.429 0.286 CB 1.075 Z: 6 4.557 1.411 0.574 0.543 0.800 0.800 CB 1.099 6 1.731 1.413 0.182 0.564 0.800 0.800 CB 0.544 ? Z: 11 2.884 1.432 0.068 0.301 0.800 0.200 CB 0.931 Z: 11 4.972 1.983 0.421 0.354 0.500 0.300 CB 1.307 18 residues pruned to eliminate duplicates Z: 11 3.595 1.673 0.301 0.321 0.600 0.400 CB 1.060 11 residues pruned to eliminate duplicates Z: 7 4.197 1.901 0.256 0.270 0.667 0.500 O 1.398 7 residues pruned to eliminate duplicates Z: 10 7.133 1.854 0.456 0.514 0.667 0.444 CB 1.302 10 residues pruned to eliminate duplicates Z: 7 3.339 1.745 -0.173 0.394 0.833 0.667 O 1.269 Z: 6 2.483 1.493 0.399 0.299 0.600 0.400 CB 1.109 Z: 7 5.493 1.851 0.578 0.234 0.667 0.500 CB 1.570 6 residues pruned to eliminate duplicates Z: 16 4.371 1.636 0.032 0.275 0.800 0.400 CB 1.078 Z: 8 2.062 1.562 0.426 0.127 0.571 0.429 CB 0.977 Z: 7 2.322 1.363 -0.060 0.255 0.833 0.500 C 1.175 Z: 11 9.353 1.748 0.400 0.466 1.000 0.300 CB 1.251 11 residues pruned to eliminate duplicates 7 1.786 1.370 0.213 0.413 0.500 0.500 N 0.961 ? Z: 6 3.214 1.970 0.781 0.296 0.600 0.200 N 0.858 Z: 9 7.959 1.618 0.188 0.761 1.000 0.750 CB 1.161 9 residues pruned to eliminate duplicates 9 1.897 1.214 1.263 0.191 0.500 0.500 O 0.707 ? Z: 8 7.422 1.686 1.321 0.578 0.571 0.286 CB 1.163 8 residues pruned to eliminate duplicates Z: 14 7.741 1.793 0.648 0.352 0.615 0.538 CB 1.386 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.463 1.747 0.436 0.253 0.600 0.200 O 1.367 5 residues pruned to eliminate duplicates Z: 7 8.534 1.986 0.565 0.458 0.833 0.667 CB 1.404 8 residues pruned to eliminate duplicates Z: 9 7.260 1.838 0.176 0.572 0.750 0.625 CB 1.477 9 residues pruned to eliminate duplicates Z: 8 9.015 2.178 0.243 0.586 0.714 0.429 CB 1.622 8 residues pruned to eliminate duplicates Z: 13 11.357 1.958 0.300 0.546 0.833 0.417 CB 1.478 13 residues pruned to eliminate duplicates Z: 8 10.448 1.854 0.467 0.754 0.857 0.429 CB 1.352 7 residues pruned to eliminate duplicates Z: 7 13.482 2.015 0.651 0.807 1.000 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 14 12.953 1.935 0.538 0.597 0.846 0.538 CB 1.300 13 residues pruned to eliminate duplicates Z: 7 10.611 1.798 0.667 0.752 1.000 0.667 N 1.155 7 residues pruned to eliminate duplicates Z: 6 3.086 1.482 0.202 0.498 1.000 0.200 CB 0.777 Z: 9 8.878 1.732 0.305 0.782 1.000 0.750 CB 1.083 9 residues pruned to eliminate duplicates Z: 9 7.947 1.701 0.334 0.754 1.000 0.750 CB 0.987 9 residues pruned to eliminate duplicates Z: 7 6.979 1.922 0.316 0.651 1.000 0.667 CB 0.978 7 residues pruned to eliminate duplicates Z: 12 6.142 1.654 0.634 0.551 0.909 0.455 CB 0.717 8 residues pruned to eliminate duplicates Z: 8 7.451 1.763 0.504 0.792 0.857 0.429 CB 0.959 8 residues pruned to eliminate duplicates Z: 6 5.978 1.736 0.426 0.554 0.800 0.600 O 1.281 5 residues pruned to eliminate duplicates Z: 6 10.125 1.727 0.514 0.680 1.000 0.800 CA 1.467 6 residues pruned to eliminate duplicates Z: 6 9.031 1.709 0.370 0.722 1.000 0.800 O 1.412 6 residues pruned to eliminate duplicates Z: 7 3.600 1.604 0.446 0.507 0.667 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 7 5.172 1.618 0.746 0.519 0.667 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 5.228 1.614 0.494 0.518 0.800 0.600 N 1.191 6 residues pruned to eliminate duplicates Z: 6 3.002 1.685 0.402 0.317 0.600 0.400 CA 1.160 Z: 12 4.734 1.866 0.425 0.123 0.636 0.273 CB 1.354 17 residues pruned to eliminate duplicates Z: 6 2.112 1.470 0.985 0.177 0.600 0.000 CB 0.797 Z: 8 11.828 2.097 0.688 0.773 0.714 0.571 CB 1.388 9 residues pruned to eliminate duplicates Z: 10 17.252 2.197 0.512 0.851 1.000 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 12 13.453 2.029 0.452 0.865 0.909 0.727 CB 1.110 11 residues pruned to eliminate duplicates Z: 11 17.401 2.104 0.462 0.852 1.000 0.400 CB 1.322 11 residues pruned to eliminate duplicates Z: 9 13.490 2.217 0.605 0.715 0.875 0.625 CB 1.260 9 residues pruned to eliminate duplicates Z: 10 6.981 1.827 0.870 0.495 0.556 0.333 CB 1.233 10 residues pruned to eliminate duplicates Z: 9 5.388 1.847 0.681 0.506 0.625 0.125 CB 0.975 9 residues pruned to eliminate duplicates Z: 6 5.922 1.912 1.329 0.427 0.800 0.200 CB 0.802 6 residues pruned to eliminate duplicates Z: 10 13.601 1.876 0.315 0.814 1.000 0.778 N 1.399 10 residues pruned to eliminate duplicates Z: 10 11.953 1.892 0.306 0.753 0.889 0.556 N 1.448 10 residues pruned to eliminate duplicates Z: 9 13.966 2.009 0.463 0.693 1.000 0.500 N 1.408 10 residues pruned to eliminate duplicates Z: 11 13.178 1.814 0.707 0.645 0.900 0.400 N 1.305 11 residues pruned to eliminate duplicates Z: 11 8.863 1.868 0.393 0.536 0.800 0.400 N 1.300 11 residues pruned to eliminate duplicates Z: 11 9.558 1.920 0.389 0.570 0.700 0.400 N 1.513 11 residues pruned to eliminate duplicates Z: 9 13.578 2.093 0.529 0.720 0.875 0.500 N 1.406 10 residues pruned to eliminate duplicates Z: 10 11.915 1.949 0.497 0.681 0.778 0.556 N 1.481 10 residues pruned to eliminate duplicates Z: 8 3.564 1.669 -0.119 0.330 0.857 0.429 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 4.085 2.200 0.097 0.395 0.800 0.400 CB 1.057 6 residues pruned to eliminate duplicates Z: 11 20.471 2.448 0.239 0.780 1.000 0.600 CB 1.667 15 residues pruned to eliminate duplicates Z: 6 5.829 1.677 0.873 0.383 0.800 0.400 O 1.175 6 residues pruned to eliminate duplicates Z: 11 14.587 2.406 0.345 0.683 0.800 0.600 CB 1.506 11 residues pruned to eliminate duplicates Z: 13 15.784 2.170 0.415 0.713 1.000 0.583 CB 1.223 13 residues pruned to eliminate duplicates Z: 7 12.447 2.147 0.337 0.591 1.000 0.500 CB 1.623 5 residues pruned to eliminate duplicates Z: 6 2.963 1.747 -0.167 0.418 1.000 0.600 CB 0.992 6 residues pruned to eliminate duplicates Z: 8 4.158 2.341 0.014 0.086 0.714 0.143 O 1.583 8 residues pruned to eliminate duplicates Z: 9 9.161 2.119 1.090 0.271 0.625 0.500 CB 1.518 9 residues pruned to eliminate duplicates Z: 11 17.002 2.517 0.397 0.572 0.800 0.500 CB 1.782 11 residues pruned to eliminate duplicates Z: 12 16.768 2.464 0.196 0.593 0.909 0.727 CB 1.726 12 residues pruned to eliminate duplicates Z: 12 18.003 2.442 0.620 0.552 0.727 0.364 CB 1.794 12 residues pruned to eliminate duplicates Z: 13 18.386 2.380 0.438 0.546 0.917 0.333 CB 1.618 12 residues pruned to eliminate duplicates Z: 13 14.342 2.331 0.334 0.558 0.750 0.417 CB 1.678 13 residues pruned to eliminate duplicates Z: 15 7.601 1.984 0.365 0.325 0.786 0.143 N 1.156 12 residues pruned to eliminate duplicates Z: 12 17.385 2.439 0.587 0.599 0.818 0.455 CB 1.506 12 residues pruned to eliminate duplicates Z: 9 8.545 2.298 0.863 0.433 0.625 0.250 N 1.210 9 residues pruned to eliminate duplicates Z: 9 11.586 2.331 0.588 0.461 0.750 0.375 CB 1.534 9 residues pruned to eliminate duplicates Z: 10 15.753 2.150 0.368 0.723 0.889 0.667 CB 1.642 10 residues pruned to eliminate duplicates Z: 10 17.943 2.189 0.594 0.766 1.000 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 11 16.948 2.077 0.621 0.745 0.900 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 7 23.228 2.425 0.610 0.852 1.000 0.833 CB 1.797 7 residues pruned to eliminate duplicates Z: 10 20.103 2.245 0.451 0.787 1.000 0.667 CB 1.598 10 residues pruned to eliminate duplicates Z: 10 24.354 2.193 0.813 0.846 1.000 0.556 CB 1.516 10 residues pruned to eliminate duplicates Z: 11 23.020 2.114 0.609 0.786 1.000 0.700 CB 1.664 10 residues pruned to eliminate duplicates Z: 9 24.061 2.281 0.589 0.828 1.000 0.625 CB 1.766 9 residues pruned to eliminate duplicates Z: 9 5.112 2.037 0.142 0.380 0.875 0.000 CB 1.010 25 residues pruned to eliminate duplicates Z: 10 5.796 1.604 0.600 0.293 0.778 0.333 CB 1.220 10 residues pruned to eliminate duplicates Z: 7 2.460 1.995 0.180 0.231 0.500 0.000 CB 1.168 7 residues pruned to eliminate duplicates Z: 8 3.212 2.115 -0.157 0.321 0.714 0.143 CB 1.162 8 residues pruned to eliminate duplicates Z: 7 3.318 2.006 0.337 0.294 0.500 0.167 CB 1.271 7 residues pruned to eliminate duplicates Z: 8 5.574 2.077 0.379 0.241 0.714 0.143 CB 1.389 8 residues pruned to eliminate duplicates Z: 10 9.174 1.885 0.157 0.627 0.889 0.667 CB 1.399 10 residues pruned to eliminate duplicates Z: 9 8.742 1.804 0.712 0.639 0.750 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 10 12.567 1.887 0.324 0.688 1.000 0.667 CB 1.411 10 residues pruned to eliminate duplicates Z: 7 11.702 1.769 0.446 0.857 1.000 0.833 CB 1.376 7 residues pruned to eliminate duplicates Z: 10 10.554 1.915 0.364 0.641 1.000 0.889 CB 1.180 10 residues pruned to eliminate duplicates Z: 10 10.816 1.932 0.378 0.599 1.000 0.667 CB 1.233 10 residues pruned to eliminate duplicates Z: 10 9.848 1.874 0.441 0.497 1.000 0.556 CB 1.218 10 residues pruned to eliminate duplicates Z: 13 8.754 1.710 0.190 0.580 1.000 0.500 CB 1.150 12 residues pruned to eliminate duplicates Z: 12 9.667 1.463 0.590 0.612 1.000 0.545 O 1.127 8 residues pruned to eliminate duplicates Z: 10 13.445 1.642 0.853 0.723 1.000 0.778 O 1.204 18 residues pruned to eliminate duplicates Z: 8 8.302 1.652 0.556 0.717 0.857 0.571 O 1.171 8 residues pruned to eliminate duplicates Z: 6 8.334 1.889 0.160 0.601 1.000 0.800 CB 1.545 6 residues pruned to eliminate duplicates Z: 6 5.278 1.893 0.073 0.470 0.800 0.800 CB 1.498 6 residues pruned to eliminate duplicates Z: 8 6.634 1.767 0.160 0.610 0.857 0.429 N 1.285 6 residues pruned to eliminate duplicates Z: 8 8.610 1.523 0.302 0.797 1.000 0.857 CB 1.265 8 residues pruned to eliminate duplicates Z: 6 6.972 1.827 0.326 0.750 0.800 0.600 N 1.287 6 residues pruned to eliminate duplicates Z: 8 6.170 1.569 0.120 0.751 0.857 0.429 CB 1.237 8 residues pruned to eliminate duplicates Z: 12 6.477 1.765 0.219 0.349 0.818 0.455 N 1.307 29 residues pruned to eliminate duplicates Z: 7 5.479 2.017 0.390 0.365 0.667 0.333 CB 1.383 7 residues pruned to eliminate duplicates Z: 13 5.104 1.820 0.332 0.327 0.667 0.250 CB 1.103 13 residues pruned to eliminate duplicates Z: 12 4.783 1.748 0.153 0.455 0.727 0.364 CB 1.030 12 residues pruned to eliminate duplicates Z: 12 5.655 1.825 0.097 0.462 0.727 0.364 CB 1.217 12 residues pruned to eliminate duplicates Z: 12 7.507 1.943 0.174 0.409 0.727 0.364 CB 1.500 12 residues pruned to eliminate duplicates Z: 10 12.619 1.809 0.309 0.762 1.000 0.556 CB 1.408 10 residues pruned to eliminate duplicates Z: 9 12.333 1.858 0.251 0.788 1.000 0.750 CB 1.457 9 residues pruned to eliminate duplicates Z: 18 10.760 1.750 0.246 0.523 0.882 0.412 N 1.326 18 residues pruned to eliminate duplicates Z: 10 10.123 1.703 0.462 0.702 0.889 0.444 N 1.269 10 residues pruned to eliminate duplicates Z: 6 2.063 1.142 0.503 0.331 0.800 0.600 C 0.809 Z: 6 11.960 2.171 0.632 0.598 0.800 0.600 N 1.719 21 residues pruned to eliminate duplicates Z: 7 9.270 2.223 0.259 0.579 0.833 0.333 CB 1.504 7 residues pruned to eliminate duplicates Z: 11 14.725 1.949 0.588 0.563 1.000 0.400 N 1.415 11 residues pruned to eliminate duplicates Z: 9 14.326 2.177 0.497 0.593 0.875 0.625 CB 1.624 11 residues pruned to eliminate duplicates Z: 10 20.382 2.185 1.008 0.752 1.000 0.556 CB 1.237 10 residues pruned to eliminate duplicates Z: 9 12.551 2.126 0.670 0.534 0.750 0.375 CB 1.612 9 residues pruned to eliminate duplicates Z: 11 16.220 2.062 0.554 0.808 0.900 0.400 CB 1.359 11 residues pruned to eliminate duplicates Z: 10 18.250 2.202 0.648 0.696 1.000 0.222 CB 1.402 10 residues pruned to eliminate duplicates Z: 12 17.506 1.964 0.836 0.785 0.909 0.455 CB 1.252 12 residues pruned to eliminate duplicates Z: 11 17.285 2.062 0.753 0.653 0.900 0.600 CB 1.458 11 residues pruned to eliminate duplicates Z: 11 18.819 2.211 0.732 0.668 0.900 0.500 CB 1.478 11 residues pruned to eliminate duplicates Z: 6 5.810 1.829 0.726 0.523 0.600 0.200 O 1.341 6 residues pruned to eliminate duplicates Z: 9 12.433 2.189 0.494 0.774 0.750 0.500 CB 1.407 9 residues pruned to eliminate duplicates Z: 9 4.229 1.770 0.560 0.408 0.625 0.125 CB 0.955 5 residues pruned to eliminate duplicates 218 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 6 D: 6 E: 14 F: 7 G: 11 H: 7 I: 11 J: 9 K: 8 L: 13 M: 15 N: 11 O: 11 P: 11 Q: 12 R: 20 S: 8 T: 22 CC for partial structure against native data = 14.43 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.571, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.648, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.663, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.661, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.659, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2786 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 590 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 18.407 2.380 0.333 0.789 0.900 0.700 CB 1.581 B: 12 17.496 2.350 0.467 0.783 0.727 0.636 CB 1.640 11 residues pruned to eliminate duplicates C: 6 5.734 2.296 0.141 0.476 0.600 0.600 CB 1.671 D: 9 22.185 2.349 0.686 0.733 1.000 0.875 CB 1.606 12 residues pruned to eliminate duplicates E: 8 3.310 2.257 0.000 0.376 0.571 0.429 CB 1.107 F: 9 16.310 2.324 0.436 0.675 0.750 0.375 CB 1.961 6 residues pruned to eliminate duplicates G: 11 11.592 2.290 0.202 0.573 0.900 0.500 CB 1.378 8 residues pruned to eliminate duplicates H: 8 16.569 2.255 0.276 0.774 1.000 0.857 CB 1.708 I: 8 12.039 2.385 0.361 0.578 0.857 0.714 CB 1.517 J: 10 12.926 2.275 0.560 0.577 0.667 0.444 CB 1.690 10 residues pruned to eliminate duplicates K: 9 8.430 2.286 0.130 0.612 0.875 0.500 CB 1.185 L: 6 2.891 1.975 0.687 0.282 0.400 0.400 N 1.239 M: 11 14.452 2.136 0.425 0.865 0.700 0.600 CB 1.572 11 residues pruned to eliminate duplicates N: 9 8.018 2.061 0.304 0.726 0.750 0.500 CB 1.148 O: 10 11.451 2.426 0.288 0.561 0.667 0.556 CB 1.726 10 residues pruned to eliminate duplicates P: 8 10.535 1.963 0.726 0.729 0.857 0.571 CB 1.116 Q: 12 15.270 2.232 0.553 0.665 0.818 0.545 CB 1.394 12 residues pruned to eliminate duplicates R: 6 3.973 2.042 0.696 0.266 0.600 0.400 CB 1.116 S: 9 11.261 1.997 0.556 0.844 0.875 0.750 CB 1.090 8 residues pruned to eliminate duplicates T: 10 6.911 2.301 0.243 0.334 0.778 0.333 CB 1.242 U: 9 12.902 2.089 0.461 0.869 1.000 0.875 CB 1.092 V: 10 20.196 2.458 0.410 0.734 0.889 0.556 N 1.772 10 residues pruned to eliminate duplicates W: 9 5.292 2.287 -0.008 0.835 0.875 0.625 CB 0.706 X: 17 9.296 1.965 0.639 0.383 0.750 0.375 CB 1.089 7 residues pruned to eliminate duplicates Y: 12 14.505 1.924 0.766 0.855 1.000 0.636 CB 0.950 9 residues pruned to eliminate duplicates Z: 6 7.232 1.938 0.165 0.647 0.800 0.600 C 1.561 Z: 13 17.525 2.319 0.439 0.724 0.917 0.667 CB 1.351 19 residues pruned to eliminate duplicates Z: 9 10.131 1.900 0.647 0.575 0.875 0.625 CB 1.217 Z: 7 2.115 1.855 0.605 0.249 0.500 0.333 CB 0.775 Z: 10 7.573 1.849 1.183 0.266 0.667 0.556 N 1.225 Z: 9 9.878 2.313 0.029 0.544 0.875 0.375 CB 1.605 Z: 8 9.817 2.040 0.257 0.764 0.857 0.714 CB 1.335 8 residues pruned to eliminate duplicates Z: 11 13.519 2.131 0.479 0.821 0.900 0.500 N 1.141 11 residues pruned to eliminate duplicates Z: 14 11.027 2.198 0.282 0.598 0.769 0.538 CB 1.285 33 residues pruned to eliminate duplicates Z: 8 3.229 1.563 0.656 0.327 0.714 0.429 CB 0.799 Z: 10 24.066 2.419 0.647 0.795 0.889 0.556 CB 1.750 9 residues pruned to eliminate duplicates Z: 7 11.052 2.397 0.151 0.700 0.833 0.667 CB 1.635 7 residues pruned to eliminate duplicates Z: 6 5.339 1.405 0.374 0.709 0.800 0.200 O 1.278 Z: 6 4.194 2.137 0.209 0.389 0.600 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 8 16.795 1.995 0.771 0.835 1.000 0.714 CB 1.346 Z: 6 3.389 2.017 0.066 0.317 0.800 0.400 CB 1.079 7 residues pruned to eliminate duplicates Z: 9 4.538 1.511 0.188 0.470 0.750 0.250 O 1.229 Z: 7 4.804 1.839 0.162 0.328 0.667 0.500 N 1.662 Z: 7 5.227 1.796 0.925 0.347 0.500 0.500 CB 1.457 Z: 6 2.874 1.539 0.088 0.666 0.600 0.600 N 1.098 Z: 11 6.478 1.406 0.616 0.431 0.900 0.300 CB 1.077 Z: 7 2.708 2.213 -0.017 0.597 0.667 0.333 CB 0.695 7 residues pruned to eliminate duplicates Z: 8 5.677 1.872 0.243 0.761 0.857 0.571 CB 0.853 Z: 6 3.215 1.360 0.907 0.641 0.800 0.600 N 0.607 Z: 8 15.989 2.474 0.206 0.831 1.000 0.857 CB 1.522 8 residues pruned to eliminate duplicates Z: 6 6.338 1.911 0.498 0.449 0.800 0.400 N 1.303 Z: 6 4.763 1.387 0.315 0.622 1.000 0.800 CB 1.041 6 residues pruned to eliminate duplicates Z: 8 4.232 1.585 0.441 0.539 0.571 0.429 CB 1.180 8 residues pruned to eliminate duplicates Z: 6 9.145 2.117 0.392 0.824 0.800 0.800 CB 1.311 15 residues pruned to eliminate duplicates Z: 12 12.353 2.216 0.374 0.759 0.818 0.636 CB 1.187 9 residues pruned to eliminate duplicates Z: 10 6.617 1.932 0.301 0.804 1.000 0.778 CB 0.673 8 residues pruned to eliminate duplicates Z: 21 13.625 2.020 0.453 0.379 0.750 0.500 CB 1.575 21 residues pruned to eliminate duplicates Z: 13 22.464 2.378 0.580 0.656 0.917 0.583 CB 1.628 14 residues pruned to eliminate duplicates Z: 6 2.407 1.850 0.138 0.490 0.600 0.600 CB 0.861 Z: 7 14.252 1.925 1.218 0.703 1.000 0.833 CB 1.132 Z: 6 2.999 1.614 0.085 0.631 0.600 0.400 CB 1.129 6 residues pruned to eliminate duplicates Z: 7 5.040 1.541 0.844 0.384 0.667 0.333 CB 1.229 Z: 14 11.156 2.030 0.369 0.404 0.846 0.538 CB 1.455 14 residues pruned to eliminate duplicates Z: 8 11.753 1.804 0.211 0.880 1.000 0.857 N 1.473 Z: 6 5.793 1.888 0.456 0.506 0.800 0.600 CB 1.171 Z: 9 11.296 2.271 0.509 0.561 0.750 0.375 CB 1.464 Z: 6 7.121 1.477 0.538 0.737 1.000 0.800 N 1.134 Z: 6 8.072 1.896 0.121 0.688 1.000 0.400 O 1.429 Z: 8 3.641 1.446 0.506 0.244 0.714 0.286 N 1.190 7 residues pruned to eliminate duplicates Z: 7 13.769 2.049 0.552 0.692 1.000 0.833 O 1.482 7 residues pruned to eliminate duplicates Z: 8 5.579 2.331 -0.098 0.501 0.857 0.571 CB 1.169 8 residues pruned to eliminate duplicates Z: 6 2.923 1.441 0.131 0.403 0.800 0.400 CB 1.111 Z: 6 4.011 1.622 0.410 0.825 1.000 0.600 CB 0.592 5 residues pruned to eliminate duplicates Z: 9 8.421 1.884 0.109 0.568 1.000 0.875 CB 1.334 Z: 10 2.329 1.997 0.470 0.099 0.444 0.333 CB 0.994 10 residues pruned to eliminate duplicates Z: 7 2.302 1.618 1.396 0.249 0.500 0.333 CB 0.647 Z: 10 8.406 1.642 0.276 0.867 0.889 0.667 N 1.101 9 residues pruned to eliminate duplicates Z: 7 6.693 1.739 0.640 0.378 0.833 0.500 CB 1.310 Z: 8 10.822 2.010 0.746 0.551 0.857 0.571 CB 1.293 Z: 9 3.003 1.510 0.391 0.562 0.500 0.500 CB 0.952 Z: 8 6.095 1.512 0.319 0.844 1.000 0.714 CB 0.859 Z: 8 5.518 2.236 0.428 0.245 0.571 0.429 CB 1.535 Z: 9 6.222 1.557 0.177 0.648 0.875 0.500 N 1.195 4 residues pruned to eliminate duplicates Z: 10 3.305 1.630 0.289 0.362 0.667 0.222 CB 0.912 7 residues pruned to eliminate duplicates Z: 8 4.658 1.869 0.291 0.224 0.857 0.571 N 1.176 Z: 8 5.242 1.577 0.235 0.433 1.000 0.571 CB 1.091 Z: 7 4.499 1.572 0.521 0.465 0.833 0.667 CB 0.956 7 residues pruned to eliminate duplicates Z: 9 13.775 1.747 0.385 0.868 1.000 1.000 N 1.471 8 residues pruned to eliminate duplicates 6 1.368 1.441 0.423 0.294 0.400 0.400 CB 0.939 ? Z: 9 3.608 1.858 0.108 0.261 0.875 0.375 CB 0.931 8 residues pruned to eliminate duplicates Z: 12 5.252 1.866 0.364 0.314 0.727 0.455 CB 1.051 12 residues pruned to eliminate duplicates Z: 6 5.546 1.389 0.532 0.527 1.000 0.800 CB 1.135 5 residues pruned to eliminate duplicates Z: 6 3.831 1.799 0.000 0.400 0.800 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 8 8.524 1.885 0.156 0.717 1.000 0.714 N 1.215 8 residues pruned to eliminate duplicates Z: 7 4.240 1.864 0.247 0.378 0.667 0.500 C 1.272 Z: 7 4.505 1.632 0.570 0.323 0.833 0.167 CB 1.047 8 residues pruned to eliminate duplicates Z: 7 6.553 1.493 0.561 0.413 1.000 0.667 N 1.258 Z: 8 12.439 1.795 1.411 0.788 0.857 0.714 CB 0.984 6 residues pruned to eliminate duplicates Z: 8 2.548 1.601 0.214 0.221 0.571 0.286 CB 1.203 Z: 8 18.151 2.148 0.665 0.684 0.857 0.714 N 1.890 Z: 6 4.621 1.476 0.408 0.554 1.000 0.600 N 0.943 Z: 8 10.140 1.728 0.309 0.778 1.000 1.000 N 1.325 8 residues pruned to eliminate duplicates Z: 11 13.209 2.331 0.453 0.371 0.900 0.300 CB 1.572 11 residues pruned to eliminate duplicates Z: 8 3.703 1.574 0.365 0.581 0.857 0.714 CB 0.703 8 residues pruned to eliminate duplicates Z: 7 4.445 1.785 0.780 0.279 0.500 0.333 N 1.467 7 residues pruned to eliminate duplicates Z: 12 6.871 1.451 0.201 0.672 0.818 0.636 CB 1.240 11 residues pruned to eliminate duplicates 6 1.390 1.853 0.250 0.100 0.400 0.200 CB 1.118 ? Z: 9 6.006 1.775 0.324 0.316 0.750 0.250 CB 1.477 Z: 11 17.077 2.323 0.902 0.611 0.800 0.500 CB 1.375 18 residues pruned to eliminate duplicates Z: 8 5.058 1.602 0.501 0.385 0.857 0.429 CB 1.048 8 1.968 1.443 -0.031 0.210 0.571 0.429 CB 1.310 ? Z: 12 8.872 1.879 0.458 0.312 0.818 0.364 CB 1.470 12 residues pruned to eliminate duplicates Z: 9 5.115 1.660 0.048 0.635 0.875 0.750 CB 1.047 Z: 7 7.006 1.689 1.373 0.694 0.833 0.167 CB 0.718 10 1.775 1.300 0.364 0.251 0.667 0.222 N 0.666 ? Z: 6 3.980 1.446 0.331 0.574 0.800 0.800 CB 1.077 Z: 10 6.039 1.579 0.479 0.688 0.778 0.444 N 0.933 8 residues pruned to eliminate duplicates Z: 7 3.493 1.591 0.129 0.430 0.833 0.333 CB 1.025 6 residues pruned to eliminate duplicates Z: 7 5.675 1.102 1.036 0.797 0.833 0.667 O 0.955 Z: 6 4.107 1.587 -0.032 0.513 1.000 0.800 CB 1.180 Z: 8 2.725 1.812 0.011 0.162 0.571 0.286 O 1.486 9 1.881 1.836 0.436 0.186 0.500 0.125 CB 0.735 ? Z: 10 6.898 1.755 0.829 0.265 0.667 0.444 CA 1.405 Z: 12 19.002 2.289 0.461 0.450 1.000 0.455 O 1.803 9 residues pruned to eliminate duplicates Z: 7 2.815 1.927 -0.117 0.418 0.667 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 4.693 1.672 0.007 0.679 1.000 0.600 CB 1.056 Z: 8 7.054 1.628 0.331 0.677 1.000 0.857 CB 1.046 8 residues pruned to eliminate duplicates Z: 12 6.459 1.874 0.551 0.201 0.818 0.545 CB 1.168 11 residues pruned to eliminate duplicates Z: 6 2.203 1.407 0.180 0.641 0.800 0.600 CB 0.650 6 1.497 1.494 0.557 0.181 0.400 0.400 CB 1.056 ? Z: 6 3.780 2.028 0.050 0.409 0.800 0.400 CB 1.092 6 1.913 1.354 0.252 0.328 0.600 0.400 O 1.016 ? Z: 8 4.267 1.799 0.523 0.465 0.429 0.286 O 1.422 Z: 8 4.744 1.380 0.480 0.488 0.857 0.429 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 2.821 1.810 0.443 0.331 0.667 0.500 CB 0.797 10 1.802 1.745 0.270 0.317 0.556 0.444 CB 0.597 ? Z: 7 2.276 1.227 0.061 0.628 0.833 0.833 CB 0.759 Z: 6 3.466 1.278 0.755 0.467 0.800 0.600 N 0.893 6 1.939 1.465 0.000 0.360 0.800 0.200 CB 0.861 ? Z: 7 3.808 1.405 0.459 0.579 1.000 0.667 CB 0.703 Z: 11 5.307 1.854 0.237 0.326 0.900 0.400 CB 0.984 11 residues pruned to eliminate duplicates Z: 8 3.695 1.569 0.437 0.319 0.714 0.286 N 1.059 Z: 6 3.919 1.337 -0.007 0.548 1.000 0.600 CB 1.259 Z: 9 5.076 1.478 0.659 0.269 0.750 0.250 O 1.269 Z: 8 4.970 1.595 0.531 0.486 0.714 0.429 N 1.092 5 residues pruned to eliminate duplicates Z: 6 3.804 1.832 0.771 0.334 0.600 0.600 N 1.048 Z: 10 3.452 1.639 0.730 0.182 0.556 0.111 CB 1.072 Z: 15 6.340 1.720 0.444 0.173 0.786 0.214 CB 1.290 15 residues pruned to eliminate duplicates Z: 9 2.736 2.011 0.307 0.119 0.500 0.250 CB 1.188 9 residues pruned to eliminate duplicates Z: 6 2.688 1.838 0.102 0.778 1.000 0.600 CB 0.465 6 1.222 1.156 0.041 0.188 0.800 0.200 N 0.826 ? Z: 6 2.545 1.201 0.153 0.404 1.000 0.400 CB 0.909 Using tripeptides from previous cycle as seeds Z: 6 5.507 1.586 0.332 0.327 1.000 0.600 N 1.410 Z: 8 13.997 1.882 0.385 0.873 1.000 0.857 N 1.479 9 residues pruned to eliminate duplicates Z: 9 9.925 1.678 0.564 0.704 0.875 0.500 N 1.269 9 residues pruned to eliminate duplicates Z: 9 10.275 1.926 0.331 0.738 0.875 0.500 N 1.309 9 residues pruned to eliminate duplicates Z: 9 11.095 1.916 0.303 0.670 1.000 0.875 N 1.343 9 residues pruned to eliminate duplicates Z: 8 11.616 1.941 0.372 0.856 1.000 0.714 N 1.216 8 residues pruned to eliminate duplicates Z: 9 8.798 1.878 0.348 0.616 0.875 0.500 N 1.258 9 residues pruned to eliminate duplicates Z: 9 10.519 1.942 0.348 0.755 0.875 0.625 N 1.294 9 residues pruned to eliminate duplicates Z: 7 3.231 1.479 0.245 0.431 0.833 0.500 CB 0.924 7 residues pruned to eliminate duplicates Z: 7 3.787 1.445 0.312 0.491 0.833 0.333 CB 0.987 7 residues pruned to eliminate duplicates Z: 7 4.171 1.643 0.389 0.371 0.667 0.333 N 1.285 7 residues pruned to eliminate duplicates Z: 7 6.238 1.840 0.504 0.351 0.667 0.333 CB 1.621 7 residues pruned to eliminate duplicates Z: 6 2.160 1.395 0.566 0.100 0.800 0.200 CB 0.921 6 residues pruned to eliminate duplicates Z: 6 5.484 1.820 0.436 0.339 0.800 0.600 CB 1.398 6 residues pruned to eliminate duplicates Z: 7 4.189 1.836 -0.084 0.395 0.833 0.167 CB 1.363 Z: 10 11.335 1.938 0.361 0.654 0.889 0.556 CB 1.396 4 residues pruned to eliminate duplicates Z: 10 10.538 1.701 0.550 0.688 0.889 0.333 CB 1.262 10 residues pruned to eliminate duplicates Z: 11 9.288 2.009 0.309 0.634 0.800 0.400 CB 1.231 11 residues pruned to eliminate duplicates Z: 10 7.874 1.936 0.277 0.574 0.667 0.333 CB 1.483 10 residues pruned to eliminate duplicates Z: 10 7.319 2.001 0.074 0.613 0.778 0.556 CB 1.312 10 residues pruned to eliminate duplicates Z: 10 5.910 1.964 0.329 0.329 0.667 0.333 CB 1.365 10 residues pruned to eliminate duplicates Z: 9 7.848 1.923 0.229 0.689 0.875 0.375 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 10.021 1.992 0.408 0.771 0.857 0.571 CB 1.240 8 residues pruned to eliminate duplicates Z: 8 7.748 1.721 0.517 0.583 0.857 0.429 CB 1.209 7 residues pruned to eliminate duplicates Z: 6 8.262 1.653 0.560 0.637 1.000 0.600 N 1.261 Z: 6 7.674 1.422 0.848 0.776 1.000 1.000 O 1.024 5 residues pruned to eliminate duplicates Z: 7 8.726 1.441 0.870 0.628 1.000 0.833 CB 1.173 13 residues pruned to eliminate duplicates Z: 6 5.561 1.344 0.892 0.508 0.800 0.600 O 1.213 6 residues pruned to eliminate duplicates Z: 7 3.189 1.313 0.636 0.307 0.833 0.333 CB 0.900 Z: 7 3.208 1.390 0.136 0.557 0.833 0.667 O 0.942 11 residues pruned to eliminate duplicates Z: 8 6.840 1.284 0.820 0.632 1.000 0.714 N 0.977 9 residues pruned to eliminate duplicates Z: 7 5.182 1.302 0.474 0.740 1.000 0.667 CB 0.889 6 residues pruned to eliminate duplicates 7 1.523 1.557 0.439 0.437 0.500 0.333 CB 0.593 ? Z: 7 15.843 2.125 0.626 0.800 1.000 0.833 CB 1.440 7 residues pruned to eliminate duplicates Z: 7 9.724 2.240 0.630 0.597 0.833 0.833 CB 1.190 7 residues pruned to eliminate duplicates Z: 10 13.044 2.147 0.619 0.575 0.778 0.556 CB 1.495 10 residues pruned to eliminate duplicates Z: 7 11.930 2.313 0.520 0.742 0.833 0.500 N 1.339 7 residues pruned to eliminate duplicates Z: 10 12.733 2.158 0.542 0.786 0.889 0.778 CB 1.115 10 residues pruned to eliminate duplicates Z: 10 15.174 2.149 0.658 0.796 0.889 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 9 6.008 2.036 0.359 0.590 0.625 0.375 CB 1.127 9 residues pruned to eliminate duplicates Z: 9 5.724 1.924 0.691 0.358 0.625 0.250 N 1.160 9 residues pruned to eliminate duplicates Z: 6 2.098 1.927 1.541 0.376 0.400 0.400 CB 0.547 6 residues pruned to eliminate duplicates Z: 8 9.384 2.042 0.249 0.526 0.857 0.429 N 1.581 10 residues pruned to eliminate duplicates Z: 9 10.133 1.869 0.372 0.664 0.875 0.625 CB 1.371 8 residues pruned to eliminate duplicates Z: 9 11.977 1.836 0.530 0.738 0.875 0.500 N 1.392 10 residues pruned to eliminate duplicates Z: 9 9.729 1.916 0.288 0.674 0.875 0.500 N 1.356 9 residues pruned to eliminate duplicates Z: 8 11.414 2.008 0.366 0.697 1.000 0.571 N 1.314 9 residues pruned to eliminate duplicates Z: 9 10.991 1.873 0.516 0.719 0.875 0.625 N 1.283 9 residues pruned to eliminate duplicates Z: 9 12.875 1.944 0.501 0.726 1.000 0.750 N 1.273 8 residues pruned to eliminate duplicates Z: 6 4.129 1.476 1.163 0.566 0.800 0.600 CB 0.678 6 residues pruned to eliminate duplicates Z: 13 15.985 2.431 0.341 0.602 0.833 0.583 CB 1.542 13 residues pruned to eliminate duplicates Z: 12 23.815 2.489 0.500 0.717 0.909 0.545 CB 1.739 13 residues pruned to eliminate duplicates Z: 8 3.837 1.816 0.027 0.325 0.714 0.143 CB 1.320 8 residues pruned to eliminate duplicates Z: 13 13.242 2.385 0.252 0.624 0.917 0.417 CB 1.243 13 residues pruned to eliminate duplicates Z: 9 14.340 2.521 0.356 0.642 0.875 0.375 CB 1.485 9 residues pruned to eliminate duplicates Z: 14 16.438 2.328 0.328 0.676 0.846 0.385 CB 1.482 14 residues pruned to eliminate duplicates Z: 14 14.323 2.287 0.192 0.643 0.846 0.615 CB 1.506 14 residues pruned to eliminate duplicates Z: 8 5.826 2.049 0.327 0.387 0.714 0.143 CB 1.279 6 residues pruned to eliminate duplicates Z: 6 6.071 1.627 0.885 0.353 0.800 0.200 N 1.298 6 residues pruned to eliminate duplicates Z: 9 18.497 2.610 0.595 0.524 0.750 0.250 CB 2.046 9 residues pruned to eliminate duplicates Z: 14 13.570 2.215 0.977 0.443 0.615 0.462 CB 1.481 14 residues pruned to eliminate duplicates Z: 11 16.325 2.458 0.717 0.478 0.700 0.400 CB 1.787 11 residues pruned to eliminate duplicates Z: 11 15.505 2.431 0.387 0.541 0.800 0.300 CB 1.746 11 residues pruned to eliminate duplicates Z: 11 18.281 2.487 0.721 0.563 0.700 0.400 CB 1.815 11 residues pruned to eliminate duplicates Z: 13 16.411 2.270 0.556 0.511 0.833 0.417 CB 1.592 13 residues pruned to eliminate duplicates Z: 12 20.787 2.423 0.694 0.513 0.818 0.455 CB 1.843 12 residues pruned to eliminate duplicates Z: 13 11.166 1.976 0.638 0.526 0.833 0.333 CB 1.165 9 residues pruned to eliminate duplicates Z: 12 15.642 2.245 0.437 0.617 0.818 0.545 CB 1.600 12 residues pruned to eliminate duplicates Z: 16 10.969 2.109 0.310 0.513 0.733 0.467 CB 1.380 16 residues pruned to eliminate duplicates Z: 10 7.405 2.041 0.476 0.298 0.778 0.222 CB 1.320 10 residues pruned to eliminate duplicates Z: 10 19.018 2.281 0.692 0.742 0.889 0.556 CB 1.488 10 residues pruned to eliminate duplicates Z: 10 22.028 2.230 0.910 0.747 0.889 0.667 CB 1.556 10 residues pruned to eliminate duplicates Z: 10 20.773 2.084 0.672 0.782 1.000 0.778 CB 1.550 10 residues pruned to eliminate duplicates Z: 8 12.872 2.378 0.446 0.553 0.714 0.429 CB 1.881 8 residues pruned to eliminate duplicates Z: 18 8.658 1.967 0.650 0.354 0.706 0.471 CB 1.074 18 residues pruned to eliminate duplicates Z: 6 14.854 2.485 0.529 0.828 0.800 0.600 CB 1.646 6 residues pruned to eliminate duplicates Z: 11 11.234 1.971 0.735 0.551 0.800 0.300 CB 1.235 9 residues pruned to eliminate duplicates Z: 11 23.648 2.145 0.598 0.783 1.000 0.600 CB 1.700 11 residues pruned to eliminate duplicates Z: 11 17.778 2.147 0.412 0.716 0.900 0.500 CB 1.695 11 residues pruned to eliminate duplicates Z: 8 5.901 2.138 0.029 0.329 0.857 0.143 CB 1.426 Z: 9 8.569 1.788 0.248 0.659 0.875 0.500 CB 1.338 10 residues pruned to eliminate duplicates Z: 9 10.173 1.709 0.194 0.768 1.000 0.750 N 1.391 9 residues pruned to eliminate duplicates Z: 11 12.576 1.829 0.288 0.725 1.000 0.500 CB 1.379 12 residues pruned to eliminate duplicates Z: 7 5.037 1.735 0.073 0.563 0.833 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 10 10.625 1.763 0.359 0.585 1.000 0.667 N 1.362 9 residues pruned to eliminate duplicates Z: 10 7.303 1.668 0.337 0.549 0.889 0.778 N 1.171 10 residues pruned to eliminate duplicates Z: 11 11.002 1.825 0.376 0.618 0.900 0.600 N 1.376 11 residues pruned to eliminate duplicates Z: 12 9.754 1.693 0.212 0.599 1.000 0.636 CB 1.304 12 residues pruned to eliminate duplicates Z: 6 5.778 1.707 0.206 0.443 1.000 0.600 CB 1.331 6 residues pruned to eliminate duplicates 6 1.722 1.232 0.467 0.171 0.600 0.200 CA 1.060 ? Z: 10 7.737 1.646 0.573 0.400 0.778 0.222 CB 1.423 9 residues pruned to eliminate duplicates Z: 8 8.391 1.578 0.603 0.788 1.000 0.571 O 0.974 9 residues pruned to eliminate duplicates Z: 11 10.342 1.397 0.743 0.672 1.000 0.400 N 1.146 9 residues pruned to eliminate duplicates Z: 12 8.750 1.575 0.319 0.612 0.909 0.727 O 1.256 9 residues pruned to eliminate duplicates Z: 7 7.417 1.727 0.203 0.627 1.000 0.667 CB 1.293 10 residues pruned to eliminate duplicates Z: 7 9.645 1.659 0.292 0.776 1.000 0.833 N 1.440 6 residues pruned to eliminate duplicates Z: 7 10.976 1.726 0.763 0.634 1.000 0.333 N 1.299 7 residues pruned to eliminate duplicates Z: 12 6.369 1.739 0.230 0.421 0.818 0.455 N 1.191 Z: 12 5.713 1.593 0.271 0.535 0.727 0.455 N 1.131 20 residues pruned to eliminate duplicates Z: 7 5.651 1.810 0.238 0.354 0.833 0.333 CB 1.447 7 residues pruned to eliminate duplicates Z: 7 7.177 2.101 0.163 0.403 0.833 0.500 N 1.593 7 residues pruned to eliminate duplicates Z: 11 6.750 1.889 0.164 0.453 0.700 0.200 CB 1.455 11 residues pruned to eliminate duplicates Z: 9 9.679 1.689 0.100 0.816 1.000 0.625 CA 1.399 8 residues pruned to eliminate duplicates Z: 9 7.759 1.630 0.360 0.669 0.750 0.625 N 1.411 9 residues pruned to eliminate duplicates Z: 15 11.159 1.636 0.384 0.525 1.000 0.286 N 1.285 17 residues pruned to eliminate duplicates Z: 7 7.805 1.563 0.602 0.721 0.833 0.667 N 1.251 8 residues pruned to eliminate duplicates Z: 7 20.830 2.213 0.860 0.645 1.000 0.333 CB 1.805 14 residues pruned to eliminate duplicates Z: 7 14.498 2.305 0.378 0.646 1.000 0.500 CB 1.626 7 residues pruned to eliminate duplicates Z: 8 20.862 2.335 0.612 0.669 1.000 0.714 CB 1.791 8 residues pruned to eliminate duplicates Z: 8 20.019 2.057 0.989 0.652 1.000 0.714 CB 1.605 8 residues pruned to eliminate duplicates Z: 6 11.707 2.001 0.585 0.695 0.800 0.800 N 1.727 6 residues pruned to eliminate duplicates Z: 6 2.225 1.763 0.201 0.137 0.600 0.000 CB 1.229 Z: 8 5.978 1.463 0.268 0.675 1.000 0.571 CB 1.037 14 residues pruned to eliminate duplicates Z: 7 5.628 1.712 0.096 0.452 1.000 0.500 N 1.286 7 residues pruned to eliminate duplicates Z: 10 3.273 1.581 -0.024 0.329 0.778 0.444 CB 1.097 10 residues pruned to eliminate duplicates Z: 9 9.763 2.136 0.290 0.573 0.750 0.250 CB 1.556 9 residues pruned to eliminate duplicates Z: 10 7.159 1.995 0.620 0.349 0.556 0.222 O 1.566 Z: 10 18.586 1.998 0.840 0.779 0.889 0.556 CB 1.482 19 residues pruned to eliminate duplicates Z: 9 16.741 2.101 0.715 0.816 1.000 0.750 CB 1.248 10 residues pruned to eliminate duplicates Z: 9 12.930 2.136 0.713 0.827 1.000 0.625 CB 0.941 9 residues pruned to eliminate duplicates Z: 9 16.171 2.083 0.805 0.675 1.000 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 10 9.372 1.944 0.731 0.694 0.778 0.444 CB 1.000 10 residues pruned to eliminate duplicates Z: 9 10.115 1.895 0.702 0.592 0.750 0.375 N 1.354 9 residues pruned to eliminate duplicates Z: 12 9.893 1.806 0.833 0.680 0.636 0.273 CB 1.200 15 residues pruned to eliminate duplicates Z: 11 9.856 1.729 0.995 0.627 0.700 0.200 CB 1.145 11 residues pruned to eliminate duplicates Z: 13 14.942 1.898 0.790 0.741 0.917 0.583 CB 1.116 12 residues pruned to eliminate duplicates 211 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 8 D: 8 E: 6 F: 6 G: 6 H: 9 I: 7 J: 14 K: 7 L: 10 M: 9 N: 15 O: 18 P: 11 Q: 8 R: 12 S: 12 T: 10 U: 9 V: 7 CC for partial structure against native data = 14.70 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.551, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.629, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.663, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.655, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.653, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.649, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2730 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 595 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 11.579 2.056 0.141 0.827 0.833 0.667 CB 1.288 B: 6 4.560 1.557 0.433 0.629 0.800 0.600 CB 1.012 C: 10 12.026 2.417 0.530 0.803 0.889 0.667 CB 0.936 D: 15 9.091 2.094 0.271 0.298 0.714 0.429 CB 1.600 E: 9 4.963 1.914 0.193 0.416 0.875 0.625 CB 0.959 F: 9 5.624 1.882 0.222 0.405 0.750 0.250 CB 1.274 G: 11 9.275 1.528 0.540 0.635 1.000 0.500 CB 1.098 H: 15 12.579 2.169 0.437 0.559 0.714 0.357 CB 1.426 15 residues pruned to eliminate duplicates I: 9 11.900 1.874 0.514 0.872 0.875 0.750 CB 1.236 J: 13 13.673 2.191 -0.008 0.739 0.917 0.583 CB 1.599 13 residues pruned to eliminate duplicates K: 10 11.863 1.943 0.415 0.846 0.778 0.667 CB 1.374 L: 8 6.161 1.880 0.124 0.728 0.857 0.714 CB 1.047 M: 10 11.177 1.914 0.447 0.871 1.000 0.778 CB 0.981 9 residues pruned to eliminate duplicates N: 7 6.603 1.954 0.612 0.264 0.667 0.500 N 1.681 O: 6 6.509 1.902 0.854 0.420 0.800 0.600 CB 1.122 P: 8 6.471 1.514 0.830 0.746 0.714 0.714 CB 0.992 Q: 9 9.594 2.232 0.259 0.745 0.875 0.750 CB 1.109 9 residues pruned to eliminate duplicates R: 13 13.907 2.222 0.063 0.770 0.917 0.750 CB 1.459 13 residues pruned to eliminate duplicates S: 7 6.326 1.494 0.279 0.837 1.000 0.667 CB 1.011 T: 9 11.188 2.358 0.515 0.890 0.875 0.625 CB 0.910 10 residues pruned to eliminate duplicates U: 8 8.211 1.771 0.520 0.404 0.857 0.571 CB 1.488 V: 6 6.336 2.028 0.868 0.558 0.800 0.400 CB 0.883 W: 13 14.326 2.260 0.204 0.605 0.833 0.417 CB 1.651 15 residues pruned to eliminate duplicates X: 12 5.944 1.458 0.678 0.514 0.727 0.455 CB 0.993 Y: 7 6.006 1.528 0.660 0.514 0.833 0.500 N 1.144 Z: 8 10.834 1.949 0.383 0.733 0.857 0.571 N 1.437 Z: 8 2.760 1.598 0.128 0.288 0.571 0.286 CB 1.285 7 residues pruned to eliminate duplicates Z: 10 11.606 1.648 0.669 0.674 0.889 0.778 CB 1.347 11 residues pruned to eliminate duplicates Z: 10 11.895 1.672 0.767 0.701 0.889 0.667 CB 1.257 10 residues pruned to eliminate duplicates Z: 8 3.805 1.427 0.210 0.652 0.857 0.429 CB 0.844 7 residues pruned to eliminate duplicates Z: 8 8.723 1.658 0.522 0.660 0.857 0.714 CB 1.314 Z: 9 12.376 2.088 0.451 0.833 0.750 0.625 CB 1.444 8 residues pruned to eliminate duplicates Z: 11 6.430 2.203 -0.050 0.624 1.000 0.600 CB 0.864 11 residues pruned to eliminate duplicates 6 1.609 1.934 0.645 0.517 0.400 0.200 CB 0.556 ? Z: 8 7.611 2.290 0.038 0.646 0.857 0.571 CB 1.232 Z: 8 12.003 2.336 0.179 0.775 0.857 0.429 CB 1.507 Z: 9 4.964 1.838 0.136 0.289 0.750 0.375 N 1.421 Z: 8 4.691 1.421 0.429 0.705 0.714 0.571 CB 1.014 9 residues pruned to eliminate duplicates Z: 7 9.088 1.892 0.357 0.478 1.000 0.833 N 1.478 Z: 12 9.596 2.277 0.424 0.570 0.636 0.364 CB 1.310 12 residues pruned to eliminate duplicates Z: 6 3.457 1.731 0.633 0.327 0.800 0.400 CB 0.827 Z: 9 6.878 1.804 0.623 0.647 0.875 0.500 CB 0.828 Z: 10 7.854 1.478 0.629 0.548 1.000 0.444 CB 1.038 10 residues pruned to eliminate duplicates Z: 7 8.668 1.984 0.145 0.865 1.000 0.833 CB 1.141 Z: 7 6.637 1.762 0.281 0.541 1.000 0.167 CB 1.152 7 residues pruned to eliminate duplicates Z: 8 4.151 1.976 0.202 0.340 0.714 0.429 CB 1.101 Z: 7 2.922 1.514 0.364 0.423 0.667 0.333 CB 0.938 Z: 11 13.536 2.343 0.170 0.629 0.800 0.600 CB 1.729 11 residues pruned to eliminate duplicates Z: 10 6.668 1.531 0.163 0.830 0.778 0.778 N 1.207 Z: 11 6.034 2.172 0.129 0.561 0.700 0.400 CB 1.048 Z: 8 4.929 1.664 0.497 0.501 0.714 0.429 CB 1.046 Z: 9 10.892 2.114 0.409 0.730 0.875 0.750 CB 1.201 Z: 10 6.053 1.886 0.269 0.571 0.778 0.444 CB 1.012 Z: 6 4.565 1.902 0.229 0.606 1.000 0.800 CB 0.790 Z: 9 4.090 1.730 0.593 0.280 0.625 0.375 CB 1.076 Z: 7 4.136 1.604 0.080 0.455 0.833 0.833 CB 1.225 Z: 10 9.639 1.965 0.118 0.585 1.000 0.667 CB 1.348 Z: 6 4.402 1.527 0.197 0.701 1.000 0.800 O 0.897 5 residues pruned to eliminate duplicates Z: 6 12.840 2.387 0.626 0.730 0.800 0.600 CB 1.503 Z: 12 7.468 2.053 1.040 0.267 0.455 0.273 N 1.543 Z: 7 2.703 1.718 0.706 0.083 0.500 0.333 CB 1.291 Z: 7 6.130 1.952 0.643 0.440 0.667 0.333 CB 1.245 7 residues pruned to eliminate duplicates Z: 9 12.686 1.891 0.329 0.841 1.000 0.875 CB 1.330 8 residues pruned to eliminate duplicates Z: 9 5.568 1.769 -0.183 0.751 0.875 0.625 CB 1.244 7 residues pruned to eliminate duplicates Z: 7 4.066 1.510 0.345 0.514 0.833 0.500 CB 0.967 Z: 6 6.698 1.865 0.093 0.820 1.000 0.800 N 1.113 6 residues pruned to eliminate duplicates Z: 8 6.020 1.889 -0.001 0.694 1.000 0.714 CB 1.010 Z: 12 5.432 1.478 0.509 0.233 0.818 0.273 CB 1.225 Z: 8 3.267 1.607 0.549 0.213 0.571 0.286 N 1.218 Z: 6 4.355 1.385 0.532 0.827 1.000 0.800 O 0.692 5 residues pruned to eliminate duplicates Z: 6 14.142 2.020 0.736 0.739 1.000 0.800 N 1.455 Z: 6 3.299 1.385 0.643 0.585 0.600 0.600 CB 0.996 Z: 6 7.442 1.773 0.387 0.816 1.000 0.600 O 1.028 Z: 7 4.310 1.454 0.614 0.545 0.667 0.500 CB 1.076 6 residues pruned to eliminate duplicates Z: 7 6.171 1.890 0.481 0.568 0.667 0.333 CB 1.265 Z: 15 7.867 2.027 0.199 0.431 0.786 0.357 CB 1.182 23 residues pruned to eliminate duplicates Z: 7 6.700 2.258 0.402 0.528 0.667 0.333 N 1.260 7 residues pruned to eliminate duplicates Z: 6 3.650 1.668 0.195 0.436 0.800 0.600 CB 1.094 Z: 7 6.977 1.872 0.444 0.311 0.833 0.500 N 1.560 Z: 7 10.816 1.669 0.829 0.630 1.000 0.667 CB 1.280 Z: 6 16.305 2.069 0.923 0.644 1.000 0.600 O 1.603 10 residues pruned to eliminate duplicates Z: 7 12.638 2.456 0.500 0.479 0.833 0.333 CB 1.716 Z: 7 6.717 1.813 0.484 0.697 0.833 0.167 CB 1.022 7 residues pruned to eliminate duplicates Z: 9 8.283 1.844 0.660 0.321 0.875 0.500 CB 1.332 9 residues pruned to eliminate duplicates Z: 7 7.279 1.712 0.209 0.697 0.833 0.833 CB 1.439 7 residues pruned to eliminate duplicates Z: 7 2.265 1.806 0.274 0.404 0.500 0.500 CB 0.889 Z: 9 11.317 2.188 0.365 0.606 0.750 0.375 CB 1.615 Z: 7 10.364 2.357 0.362 0.495 0.667 0.333 O 1.985 12 residues pruned to eliminate duplicates Z: 6 10.175 1.853 0.528 0.538 1.000 0.600 N 1.548 6 residues pruned to eliminate duplicates Z: 7 3.950 1.702 0.872 0.303 0.500 0.333 CB 1.262 5 residues pruned to eliminate duplicates 6 0.605 1.127 0.140 0.343 0.600 0.400 O 0.416 ? Z: 13 5.910 2.111 0.284 0.378 0.667 0.250 CB 1.075 13 residues pruned to eliminate duplicates Z: 7 2.381 2.022 0.615 0.315 0.500 0.500 CB 0.730 Z: 8 2.818 1.746 0.514 0.354 0.429 0.143 N 1.101 Z: 9 5.112 1.575 0.049 0.425 0.875 0.625 CB 1.352 7 residues pruned to eliminate duplicates Z: 13 6.354 1.622 0.502 0.427 0.833 0.417 CB 0.975 Z: 10 5.157 1.729 0.499 0.256 0.778 0.444 CB 1.129 Z: 9 3.674 1.402 0.862 0.257 0.625 0.250 CB 1.051 9 residues pruned to eliminate duplicates Z: 6 3.421 1.536 0.512 0.505 1.000 1.000 CB 0.655 Z: 7 5.124 1.993 -0.226 0.559 0.833 0.500 N 1.536 7 residues pruned to eliminate duplicates Z: 6 3.072 1.767 0.282 0.418 0.600 0.400 N 1.101 Z: 9 7.315 1.786 0.261 0.468 0.875 0.375 CB 1.355 8 residues pruned to eliminate duplicates Z: 10 13.607 2.060 0.592 0.761 0.778 0.667 CB 1.410 9 residues pruned to eliminate duplicates Z: 6 3.984 1.600 0.245 0.357 0.800 0.200 CB 1.305 Z: 11 9.563 1.893 0.444 0.384 0.800 0.500 N 1.566 11 residues pruned to eliminate duplicates Z: 9 3.448 1.329 0.621 0.158 0.750 0.500 N 1.146 Z: 7 7.095 1.821 0.005 0.764 1.000 0.833 CB 1.253 7 residues pruned to eliminate duplicates Z: 7 2.816 1.401 0.411 0.325 0.667 0.500 O 1.057 Z: 13 7.200 1.571 0.789 0.366 0.750 0.500 CB 1.138 Z: 9 4.832 1.488 0.689 0.276 0.750 0.375 CB 1.167 Z: 8 8.198 1.701 0.237 0.827 0.857 0.714 N 1.295 9 residues pruned to eliminate duplicates Z: 10 5.325 1.457 0.400 0.369 0.889 0.333 CB 1.127 9 1.561 1.409 0.090 0.267 0.625 0.250 CB 0.750 ? Z: 8 4.740 1.555 0.237 0.392 0.714 0.571 CB 1.461 9 residues pruned to eliminate duplicates Z: 7 2.991 1.534 0.285 0.338 0.667 0.333 CB 1.109 6 1.938 1.410 0.244 0.297 0.600 0.600 N 1.034 ? Z: 8 12.975 1.950 0.424 0.761 1.000 0.714 N 1.401 8 residues pruned to eliminate duplicates Z: 7 2.155 1.569 0.275 0.329 0.667 0.500 CB 0.796 Z: 21 9.315 1.858 0.486 0.391 0.750 0.400 CB 1.129 15 residues pruned to eliminate duplicates Z: 7 2.062 1.403 -0.070 0.349 0.667 0.500 CB 1.139 Z: 8 7.373 1.895 0.209 0.336 1.000 0.571 C 1.455 8 residues pruned to eliminate duplicates Z: 8 2.525 1.133 0.546 0.343 0.857 0.429 CB 0.754 Z: 7 3.407 1.185 0.661 0.561 0.833 0.333 O 0.799 Z: 7 5.591 1.685 0.436 0.690 0.833 0.667 CB 0.952 Z: 7 4.884 1.689 0.369 0.388 0.667 0.333 O 1.457 6 residues pruned to eliminate duplicates Z: 6 2.059 1.556 -0.109 0.230 1.000 0.600 CB 0.910 Z: 9 4.490 1.288 0.370 0.398 1.000 0.625 O 1.002 7 1.810 1.462 0.176 0.441 0.667 0.500 CB 0.685 ? Z: 11 3.591 1.778 0.086 0.291 0.600 0.300 CB 1.240 4 residues pruned to eliminate duplicates Z: 6 4.542 1.357 0.414 0.665 0.800 0.600 N 1.136 Z: 6 4.276 1.702 0.652 0.141 0.800 0.200 CA 1.327 6 1.849 1.257 -0.050 0.463 0.800 0.600 CA 0.899 ? Z: 12 3.655 2.012 0.072 0.143 0.545 0.182 CB 1.458 12 residues pruned to eliminate duplicates Z: 9 4.898 1.572 0.365 0.592 0.750 0.750 O 0.985 9 residues pruned to eliminate duplicates Z: 12 6.216 1.866 0.311 0.337 0.727 0.364 CB 1.259 Z: 6 4.117 1.594 0.164 0.477 0.800 0.800 N 1.270 Z: 7 3.240 1.436 0.592 0.337 0.667 0.500 O 1.037 Z: 6 3.146 1.244 0.077 0.849 0.800 0.800 N 0.973 Z: 6 6.783 1.393 0.402 0.752 1.000 0.800 CB 1.241 Z: 6 2.087 1.528 -0.132 0.276 0.800 0.600 CB 1.134 Z: 11 5.216 1.850 0.351 0.493 0.700 0.400 CB 0.949 11 residues pruned to eliminate duplicates 6 0.495 1.190 0.081 0.477 0.800 0.600 CB 0.220 ? 7 0.836 1.706 -0.298 0.301 0.667 0.333 CB 0.534 ? Z: 8 3.349 1.636 0.776 0.374 0.571 0.286 CB 0.872 Using tripeptides from previous cycle as seeds Z: 6 8.599 2.471 0.015 0.521 0.800 0.600 CB 1.876 6 residues pruned to eliminate duplicates Z: 10 12.936 2.143 0.375 0.714 0.889 0.556 CB 1.356 19 residues pruned to eliminate duplicates Z: 8 14.072 2.295 0.545 0.825 1.000 1.000 CB 1.132 8 residues pruned to eliminate duplicates Z: 8 12.140 2.273 0.194 0.836 1.000 1.000 CB 1.265 8 residues pruned to eliminate duplicates Z: 8 15.406 2.264 0.451 0.856 1.000 0.857 CB 1.307 8 residues pruned to eliminate duplicates Z: 9 11.221 2.124 0.418 0.755 0.875 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 6 5.061 1.651 0.223 0.567 1.000 0.200 CB 1.050 Z: 8 8.532 2.001 0.226 0.825 0.857 0.714 CB 1.157 5 residues pruned to eliminate duplicates Z: 9 5.253 1.966 0.302 0.585 0.625 0.250 CB 1.070 9 residues pruned to eliminate duplicates Z: 10 13.900 2.080 0.620 0.796 1.000 0.333 CB 1.061 17 residues pruned to eliminate duplicates Z: 9 15.209 2.070 0.630 0.844 1.000 0.625 CB 1.186 11 residues pruned to eliminate duplicates Z: 6 10.266 2.046 0.801 0.815 0.800 0.800 CB 1.185 5 residues pruned to eliminate duplicates Z: 6 14.314 2.315 0.741 0.777 1.000 1.000 CB 1.244 7 residues pruned to eliminate duplicates Z: 6 9.834 2.081 0.792 0.832 0.800 0.800 CB 1.107 6 residues pruned to eliminate duplicates Z: 7 4.961 1.879 0.051 0.669 0.833 0.167 CB 1.052 6 residues pruned to eliminate duplicates 6 1.491 1.247 -0.044 0.314 0.800 0.600 CB 0.859 ? Z: 10 11.994 1.689 0.380 0.876 1.000 1.000 N 1.246 9 residues pruned to eliminate duplicates Z: 10 12.944 1.662 0.517 0.900 1.000 0.778 N 1.222 10 residues pruned to eliminate duplicates Z: 10 14.347 1.730 0.489 0.897 1.000 0.889 N 1.329 10 residues pruned to eliminate duplicates Z: 10 12.763 1.712 0.396 0.892 1.000 0.778 N 1.279 10 residues pruned to eliminate duplicates Z: 9 7.786 1.824 0.491 0.576 0.750 0.625 N 1.255 9 residues pruned to eliminate duplicates Z: 9 15.302 1.953 0.610 0.680 1.000 0.625 N 1.458 9 residues pruned to eliminate duplicates Z: 10 12.014 1.746 0.288 0.880 0.889 0.889 N 1.452 10 residues pruned to eliminate duplicates Z: 6 5.532 1.468 0.287 0.481 1.000 0.600 CA 1.335 4 residues pruned to eliminate duplicates Z: 6 5.499 1.821 0.419 0.517 0.600 0.200 O 1.559 Z: 13 8.427 1.928 0.123 0.471 0.833 0.417 N 1.389 22 residues pruned to eliminate duplicates Z: 9 5.862 1.998 0.267 0.539 0.625 0.375 N 1.260 9 residues pruned to eliminate duplicates Z: 11 8.608 2.057 0.110 0.601 0.800 0.500 CB 1.354 11 residues pruned to eliminate duplicates Z: 11 5.186 1.799 0.420 0.336 0.600 0.400 CB 1.280 11 residues pruned to eliminate duplicates Z: 11 7.917 1.981 0.254 0.510 0.700 0.400 N 1.425 11 residues pruned to eliminate duplicates Z: 7 8.799 2.089 0.492 0.659 0.833 0.500 CB 1.194 13 residues pruned to eliminate duplicates Z: 7 9.182 1.600 0.813 0.791 1.000 0.500 CB 1.001 7 residues pruned to eliminate duplicates Z: 10 8.448 1.696 0.388 0.630 1.000 0.333 N 1.059 10 residues pruned to eliminate duplicates Z: 6 6.903 1.868 0.676 0.552 0.800 0.400 N 1.171 5 residues pruned to eliminate duplicates Z: 6 7.497 1.677 0.740 0.468 0.800 0.400 N 1.483 Z: 6 7.320 1.510 0.772 0.703 0.800 0.600 O 1.272 10 residues pruned to eliminate duplicates Z: 11 5.822 1.478 0.506 0.540 0.800 0.400 CB 0.995 9 residues pruned to eliminate duplicates Z: 9 8.014 1.591 0.641 0.497 0.875 0.625 CB 1.244 18 residues pruned to eliminate duplicates Z: 8 7.206 1.592 0.689 0.550 0.857 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 9 6.655 1.477 0.395 0.729 1.000 0.875 CB 0.929 9 residues pruned to eliminate duplicates Z: 9 5.447 1.618 0.486 0.351 0.750 0.500 CB 1.255 10 residues pruned to eliminate duplicates Z: 7 5.157 1.533 0.416 0.756 1.000 0.500 CB 0.772 7 residues pruned to eliminate duplicates Z: 8 7.024 1.747 0.728 0.489 0.714 0.571 CB 1.245 8 residues pruned to eliminate duplicates Z: 6 6.600 2.227 -0.122 0.632 1.000 0.600 CB 1.334 15 residues pruned to eliminate duplicates Z: 6 5.005 2.172 0.085 0.401 0.800 0.600 CB 1.318 6 residues pruned to eliminate duplicates Z: 9 7.801 1.869 0.437 0.459 0.875 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 9 6.351 1.758 0.394 0.500 0.875 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 9 7.417 1.767 0.319 0.575 0.875 0.250 CB 1.196 Z: 10 9.072 1.839 0.180 0.556 1.000 0.444 CB 1.320 15 residues pruned to eliminate duplicates Z: 10 5.983 1.779 0.189 0.533 0.667 0.444 N 1.368 10 residues pruned to eliminate duplicates Z: 12 20.534 2.249 0.523 0.768 0.909 0.727 CB 1.569 13 residues pruned to eliminate duplicates Z: 7 7.120 1.800 0.396 0.383 1.000 0.500 N 1.310 7 residues pruned to eliminate duplicates Z: 15 10.827 2.132 0.227 0.611 0.786 0.357 CB 1.267 15 residues pruned to eliminate duplicates Z: 13 18.553 2.334 0.489 0.614 0.833 0.500 CB 1.659 13 residues pruned to eliminate duplicates Z: 14 13.915 2.228 0.359 0.559 0.846 0.462 CB 1.423 14 residues pruned to eliminate duplicates Z: 12 20.042 2.400 0.405 0.628 0.909 0.455 CB 1.747 12 residues pruned to eliminate duplicates Z: 13 18.253 2.261 0.377 0.671 0.917 0.417 CB 1.577 13 residues pruned to eliminate duplicates Z: 14 12.679 2.201 0.242 0.478 0.769 0.385 CB 1.711 14 residues pruned to eliminate duplicates Z: 17 13.643 2.111 0.347 0.494 0.812 0.438 CB 1.485 17 residues pruned to eliminate duplicates Z: 15 17.730 2.274 0.375 0.589 0.857 0.500 CB 1.623 16 residues pruned to eliminate duplicates Z: 12 17.194 2.348 0.421 0.589 0.818 0.455 CB 1.745 11 residues pruned to eliminate duplicates Z: 10 17.421 2.362 0.313 0.584 1.000 0.556 O 1.728 14 residues pruned to eliminate duplicates Z: 12 14.859 2.364 0.320 0.428 1.000 0.364 CB 1.547 24 residues pruned to eliminate duplicates Z: 9 22.770 2.530 0.522 0.711 1.000 0.750 CB 1.726 9 residues pruned to eliminate duplicates Z: 9 13.250 2.540 0.529 0.633 0.625 0.375 CB 1.702 9 residues pruned to eliminate duplicates Z: 14 13.100 2.319 0.400 0.451 0.846 0.385 CB 1.390 14 residues pruned to eliminate duplicates Z: 11 13.471 2.444 0.529 0.584 0.800 0.500 CB 1.315 11 residues pruned to eliminate duplicates Z: 17 8.458 1.999 0.460 0.287 0.688 0.250 N 1.338 17 residues pruned to eliminate duplicates Z: 7 5.159 2.343 0.290 0.363 0.833 0.167 CB 0.968 Z: 13 14.627 2.278 0.389 0.596 0.917 0.583 CB 1.329 20 residues pruned to eliminate duplicates Z: 8 5.210 2.014 0.517 0.275 0.857 0.286 CB 0.971 Z: 9 23.910 2.273 0.672 0.720 1.000 0.250 CB 1.823 16 residues pruned to eliminate duplicates Z: 10 13.349 2.087 0.412 0.795 0.889 0.444 CB 1.312 10 residues pruned to eliminate duplicates Z: 12 11.421 2.053 0.554 0.551 0.818 0.636 CB 1.255 12 residues pruned to eliminate duplicates Z: 8 15.325 2.271 0.483 0.744 0.857 0.571 CB 1.613 8 residues pruned to eliminate duplicates Z: 8 16.301 2.209 0.482 0.754 0.857 0.571 CB 1.751 7 residues pruned to eliminate duplicates Z: 11 24.686 2.126 0.755 0.816 1.000 0.600 CB 1.591 10 residues pruned to eliminate duplicates Z: 10 23.203 2.108 0.985 0.819 0.889 0.667 CB 1.576 10 residues pruned to eliminate duplicates Z: 11 24.985 2.157 0.800 0.737 1.000 0.500 CB 1.646 11 residues pruned to eliminate duplicates Z: 11 2.664 1.391 0.634 0.400 0.600 0.200 CB 0.687 11 residues pruned to eliminate duplicates Z: 7 4.066 2.059 0.051 0.307 0.833 0.000 CB 1.139 7 residues pruned to eliminate duplicates Z: 7 5.642 2.147 0.035 0.351 0.833 0.167 CB 1.461 7 residues pruned to eliminate duplicates Z: 10 3.255 2.008 -0.191 0.304 0.667 0.000 CB 1.246 10 residues pruned to eliminate duplicates Z: 11 12.928 1.916 0.355 0.638 0.900 0.500 CB 1.537 10 residues pruned to eliminate duplicates Z: 10 9.853 1.917 0.339 0.690 0.889 0.444 CB 1.210 10 residues pruned to eliminate duplicates Z: 12 15.787 1.926 0.448 0.722 1.000 0.636 CB 1.397 12 residues pruned to eliminate duplicates Z: 8 14.321 2.016 0.172 0.827 1.000 0.429 N 1.727 9 residues pruned to eliminate duplicates Z: 8 11.419 1.953 0.399 0.655 1.000 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 10 12.239 2.005 0.277 0.655 1.000 0.778 CB 1.380 10 residues pruned to eliminate duplicates Z: 10 13.346 2.035 0.312 0.633 0.889 0.667 CB 1.655 10 residues pruned to eliminate duplicates Z: 12 13.466 1.913 0.273 0.681 1.000 0.636 CB 1.412 12 residues pruned to eliminate duplicates Z: 11 11.629 2.016 0.166 0.622 0.900 0.700 CB 1.549 11 residues pruned to eliminate duplicates Z: 10 11.301 1.982 0.300 0.607 1.000 0.556 CB 1.320 10 residues pruned to eliminate duplicates Z: 9 4.511 1.600 0.711 0.298 0.625 0.125 N 1.168 8 residues pruned to eliminate duplicates Z: 11 14.301 1.702 0.670 0.616 1.000 0.500 CB 1.426 11 residues pruned to eliminate duplicates Z: 11 12.268 1.687 0.455 0.688 1.000 0.500 CB 1.330 11 residues pruned to eliminate duplicates Z: 9 9.329 1.661 0.347 0.685 1.000 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 10 10.724 1.674 0.515 0.563 1.000 0.556 N 1.326 10 residues pruned to eliminate duplicates Z: 8 8.919 1.835 0.256 0.649 1.000 0.571 N 1.273 8 residues pruned to eliminate duplicates Z: 8 11.234 1.879 0.443 0.656 1.000 0.714 CB 1.355 8 residues pruned to eliminate duplicates Z: 8 9.186 1.833 0.550 0.633 0.857 0.714 CB 1.257 8 residues pruned to eliminate duplicates Z: 9 5.092 2.015 0.259 0.296 0.750 0.375 CB 1.189 9 residues pruned to eliminate duplicates Z: 11 6.220 1.892 0.050 0.397 0.700 0.400 N 1.576 21 residues pruned to eliminate duplicates Z: 11 9.094 1.626 0.049 0.801 1.000 0.800 N 1.296 9 residues pruned to eliminate duplicates Z: 7 5.492 1.720 0.005 0.660 0.833 0.500 CB 1.341 7 residues pruned to eliminate duplicates Z: 13 7.362 1.751 0.154 0.506 0.833 0.500 N 1.255 14 residues pruned to eliminate duplicates Z: 6 4.632 1.352 0.366 0.757 1.000 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 12 14.560 2.041 0.525 0.554 0.909 0.636 CB 1.472 8 residues pruned to eliminate duplicates Z: 7 9.826 2.008 0.378 0.611 1.000 0.833 N 1.305 Z: 10 13.271 2.201 0.384 0.536 0.889 0.556 CB 1.577 17 residues pruned to eliminate duplicates Z: 11 11.193 2.162 0.625 0.461 0.800 0.500 CB 1.310 17 residues pruned to eliminate duplicates Z: 10 13.278 2.208 0.600 0.520 0.889 0.444 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 14.223 2.204 0.620 0.515 0.889 0.333 CB 1.472 10 residues pruned to eliminate duplicates Z: 10 18.638 2.219 0.629 0.658 1.000 0.444 CB 1.485 10 residues pruned to eliminate duplicates Z: 7 7.804 1.792 0.261 0.543 1.000 0.167 O 1.352 6 residues pruned to eliminate duplicates Z: 8 4.463 1.607 0.126 0.422 0.857 0.429 O 1.179 8 residues pruned to eliminate duplicates 191 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 7 E: 10 F: 10 G: 9 H: 13 I: 8 J: 10 K: 11 L: 12 M: 11 N: 11 O: 11 P: 10 Q: 6 R: 11 S: 19 CC for partial structure against native data = 13.58 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.567, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.683, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.663, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.660, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.657, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.656, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2758 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 588 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.181 2.229 0.939 0.575 0.714 0.286 CB 1.502 B: 10 11.549 2.246 0.183 0.832 0.778 0.556 CB 1.399 C: 9 12.469 2.369 0.104 0.843 0.875 0.375 N 1.434 10 residues pruned to eliminate duplicates D: 6 8.217 2.342 0.276 0.500 0.800 0.600 CB 1.536 E: 12 7.490 2.291 0.248 0.259 0.636 0.364 CB 1.636 6 residues pruned to eliminate duplicates F: 6 9.244 2.131 0.612 0.440 0.800 0.600 N 1.601 G: 13 13.917 2.139 0.153 0.737 0.833 0.667 CB 1.580 9 residues pruned to eliminate duplicates H: 6 5.830 1.912 0.220 0.508 0.800 0.400 N 1.385 I: 10 5.676 2.113 0.293 0.759 1.000 0.556 CB 0.550 7 1.335 1.561 0.208 0.555 0.500 0.167 CB 0.548 ? J: 14 16.230 2.068 0.385 0.796 0.846 0.538 CB 1.434 13 residues pruned to eliminate duplicates K: 12 7.870 1.984 0.078 0.304 0.909 0.727 N 1.518 L: 9 6.374 1.887 0.121 0.388 1.000 0.500 CB 1.200 6 residues pruned to eliminate duplicates M: 8 10.539 1.917 0.278 0.762 0.857 0.429 CB 1.504 N: 7 11.897 2.161 0.379 0.825 1.000 0.667 CB 1.230 O: 10 5.724 1.910 0.302 0.680 0.667 0.333 CB 0.975 9 residues pruned to eliminate duplicates P: 6 3.990 1.793 0.560 0.293 0.600 0.400 N 1.341 Q: 13 4.754 1.799 0.265 0.215 0.750 0.333 CB 1.125 R: 9 9.314 2.156 0.338 0.803 0.750 0.625 CB 1.168 S: 8 8.428 2.099 0.389 0.644 0.857 0.714 CB 1.114 8 residues pruned to eliminate duplicates T: 6 7.886 2.012 0.277 0.497 0.800 0.400 O 1.721 6 residues pruned to eliminate duplicates U: 9 5.653 1.765 0.299 0.434 0.875 0.500 CB 1.066 9 residues pruned to eliminate duplicates V: 6 2.528 1.587 0.326 0.586 0.800 0.200 CB 0.619 W: 6 2.671 1.586 0.902 0.291 0.400 0.400 C 1.250 X: 7 9.218 1.977 0.194 0.805 1.000 1.000 CB 1.222 Y: 8 10.286 2.042 0.300 0.788 0.857 0.857 CB 1.327 10 residues pruned to eliminate duplicates Z: 6 10.847 2.338 0.212 0.817 1.000 0.800 CB 1.300 6 residues pruned to eliminate duplicates Z: 6 15.066 2.203 0.618 0.785 1.000 1.000 CB 1.471 Z: 12 14.547 2.368 0.280 0.639 0.818 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 8 6.474 2.140 0.229 0.628 0.714 0.429 CB 1.155 6 residues pruned to eliminate duplicates Z: 10 16.134 2.146 0.500 0.856 1.000 0.667 CB 1.232 9 residues pruned to eliminate duplicates Z: 8 5.751 1.963 0.309 0.534 0.571 0.286 N 1.432 Z: 12 11.458 1.980 0.585 0.419 0.818 0.273 CB 1.465 Z: 9 3.421 1.605 0.083 0.408 0.625 0.375 CB 1.226 Z: 9 6.234 1.552 0.466 0.635 0.875 0.875 CB 0.976 Z: 10 6.476 1.619 0.481 0.393 0.889 0.444 N 1.133 Z: 14 5.506 1.747 0.260 0.328 0.846 0.538 CB 0.990 Z: 7 6.006 1.711 0.307 0.610 0.833 0.500 O 1.185 7 residues pruned to eliminate duplicates Z: 8 8.166 1.612 0.500 0.734 1.000 0.571 N 1.034 Z: 8 7.904 1.872 1.390 0.742 0.714 0.286 CB 0.753 Z: 6 2.511 1.669 0.084 0.731 1.000 0.600 CB 0.504 Z: 12 7.576 2.312 0.069 0.422 0.727 0.455 CB 1.378 12 residues pruned to eliminate duplicates Z: 8 6.939 2.016 0.521 0.346 0.857 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 9 9.235 1.940 0.023 0.812 1.000 0.750 CB 1.254 7 residues pruned to eliminate duplicates Z: 7 5.045 1.511 0.155 0.779 1.000 1.000 N 0.923 Z: 12 6.605 1.636 0.410 0.425 0.818 0.182 N 1.142 Z: 10 5.365 1.697 0.573 0.277 0.778 0.444 CB 1.109 10 residues pruned to eliminate duplicates Z: 8 3.934 1.430 0.154 0.368 0.857 0.429 N 1.211 Z: 6 10.054 1.712 0.955 0.601 0.800 0.600 C 1.525 Z: 6 2.905 1.512 0.551 0.261 0.600 0.600 CB 1.213 Z: 9 8.805 1.988 0.448 0.685 0.875 0.625 CB 1.042 9 residues pruned to eliminate duplicates Z: 7 9.147 1.732 0.907 0.629 0.833 0.667 CB 1.202 Z: 8 4.123 1.625 0.680 0.242 0.571 0.429 CB 1.345 Z: 6 4.641 1.935 0.164 0.344 1.000 0.400 CB 1.092 6 residues pruned to eliminate duplicates Z: 6 3.379 1.868 0.168 0.456 0.800 0.400 CB 0.906 6 residues pruned to eliminate duplicates 6 1.752 1.503 0.761 0.297 0.600 0.400 CB 0.619 ? Z: 7 7.510 1.783 0.617 0.458 0.833 0.500 O 1.331 Z: 7 7.511 1.793 0.462 0.668 0.833 0.500 N 1.202 Z: 6 4.672 1.775 0.411 0.641 0.600 0.600 CB 1.218 Z: 7 7.350 1.888 -0.058 0.882 1.000 1.000 CB 1.221 Z: 10 10.424 2.010 0.070 0.645 1.000 0.889 CB 1.411 15 residues pruned to eliminate duplicates Z: 7 4.615 1.758 0.533 0.253 0.667 0.333 CB 1.393 Z: 6 4.635 1.724 0.495 0.431 0.600 0.600 N 1.439 Z: 6 2.539 1.692 0.324 0.402 0.800 0.400 CB 0.702 Z: 11 10.532 2.306 0.249 0.397 0.900 0.300 CB 1.433 11 residues pruned to eliminate duplicates Z: 6 2.491 1.646 0.717 0.302 0.600 0.400 CB 0.820 Z: 14 5.321 1.734 0.718 0.200 0.615 0.308 CB 1.151 8 residues pruned to eliminate duplicates Z: 7 3.582 1.566 0.487 0.344 1.000 0.500 CB 0.745 Z: 6 3.495 1.722 -0.158 0.432 0.800 0.600 N 1.447 Z: 8 5.465 1.917 0.251 0.332 0.714 0.286 CB 1.450 Z: 7 7.398 2.017 0.250 0.499 0.833 0.667 O 1.439 Z: 6 2.761 1.718 0.238 0.494 0.800 0.600 CB 0.729 Z: 8 13.682 2.019 0.246 0.860 1.000 0.714 CB 1.512 Z: 7 7.477 2.265 -0.034 0.485 0.833 0.167 CB 1.699 Z: 11 15.046 2.120 0.654 0.619 0.800 0.600 CB 1.516 16 residues pruned to eliminate duplicates Z: 8 6.997 1.737 0.561 0.570 0.857 0.714 CB 1.064 Z: 11 11.873 2.284 0.100 0.630 0.900 0.800 CB 1.470 11 residues pruned to eliminate duplicates Z: 9 4.663 1.587 0.451 0.453 0.750 0.625 CB 1.001 9 residues pruned to eliminate duplicates Z: 6 2.353 1.648 0.053 0.281 0.800 0.600 CB 0.971 Z: 9 11.775 2.324 0.136 0.457 1.000 0.375 CB 1.649 9 residues pruned to eliminate duplicates Z: 7 6.669 2.117 0.240 0.379 0.833 0.500 CB 1.415 Z: 19 7.465 1.689 0.666 0.269 0.722 0.389 CB 1.125 6 1.445 1.222 0.406 0.549 0.800 0.400 CB 0.448 ? Z: 7 8.038 2.281 0.444 0.434 0.833 0.500 N 1.280 Z: 7 6.864 1.837 0.287 0.685 0.833 0.500 N 1.200 Z: 7 5.745 1.704 1.380 0.391 0.667 0.333 CB 0.974 Z: 8 5.032 1.599 0.344 0.345 0.857 0.286 CB 1.222 9 residues pruned to eliminate duplicates Z: 7 4.813 1.571 0.347 0.673 0.667 0.667 CB 1.187 7 residues pruned to eliminate duplicates Z: 10 4.196 1.714 0.409 0.288 0.556 0.444 N 1.323 Z: 15 8.296 2.074 0.402 0.337 0.643 0.429 CB 1.418 15 residues pruned to eliminate duplicates Z: 9 14.112 1.888 0.488 0.845 1.000 0.875 N 1.320 9 residues pruned to eliminate duplicates Z: 6 3.613 1.955 0.671 0.340 0.400 0.400 N 1.472 Z: 12 9.170 2.009 0.346 0.363 0.818 0.545 CB 1.447 Z: 12 5.750 1.943 0.582 0.200 0.636 0.273 CB 1.267 Z: 6 5.338 1.684 0.198 0.681 0.800 0.600 N 1.252 7 residues pruned to eliminate duplicates Z: 11 6.721 1.877 0.318 0.325 0.800 0.300 N 1.302 Z: 6 4.696 1.644 0.285 0.441 0.800 0.400 CB 1.321 Z: 8 3.605 1.803 0.281 0.526 0.571 0.429 CB 1.006 Z: 7 5.484 1.840 0.698 0.395 0.667 0.500 CB 1.201 7 1.442 1.640 0.336 0.265 0.500 0.500 CB 0.703 ? Z: 8 5.555 1.625 0.358 0.530 0.857 0.571 CB 1.078 8 residues pruned to eliminate duplicates Z: 6 5.008 1.366 0.433 0.573 1.000 0.600 O 1.067 Z: 6 2.810 1.552 0.425 0.285 0.600 0.200 CB 1.206 Z: 8 3.632 1.508 0.782 0.278 0.714 0.429 N 0.919 8 residues pruned to eliminate duplicates Z: 6 2.307 1.370 -0.012 0.185 1.000 0.600 CB 1.113 Z: 6 3.341 1.776 0.201 0.429 0.600 0.400 CB 1.256 Z: 7 2.591 1.796 0.100 0.406 0.667 0.333 CB 0.887 Z: 6 5.518 1.745 0.614 0.337 0.800 0.400 N 1.308 Z: 6 2.629 1.556 0.401 0.331 0.600 0.600 N 1.082 Z: 6 5.478 1.763 0.767 0.522 0.800 0.600 CB 0.962 6 residues pruned to eliminate duplicates Z: 6 7.023 1.712 0.934 0.369 0.800 0.400 CB 1.364 Z: 8 7.631 1.947 0.185 0.540 1.000 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 9 2.675 1.273 0.519 0.350 0.750 0.375 CB 0.767 Z: 7 8.572 1.699 0.613 0.414 1.000 0.500 O 1.397 12 residues pruned to eliminate duplicates Z: 8 13.128 1.965 0.437 0.602 1.000 0.286 CB 1.595 Z: 8 3.458 1.464 0.308 0.455 0.857 0.286 CB 0.834 Z: 6 4.661 1.081 1.449 0.851 1.000 0.800 CB 0.583 Z: 6 2.575 1.182 0.545 0.300 0.800 0.200 CA 0.985 Z: 8 3.295 1.806 0.170 0.197 0.714 0.429 CB 1.184 9 residues pruned to eliminate duplicates Z: 15 3.260 1.413 0.252 0.179 0.714 0.286 CB 1.016 Z: 13 9.921 1.748 0.415 0.452 0.833 0.583 CB 1.460 8 residues pruned to eliminate duplicates Z: 10 5.963 1.703 0.629 0.311 0.667 0.222 CB 1.326 Z: 8 3.602 1.612 0.362 0.357 0.714 0.571 CB 1.013 Z: 8 2.662 1.590 0.385 0.243 0.571 0.429 CB 1.076 Z: 6 3.135 1.427 0.825 0.333 0.600 0.400 O 1.077 Z: 6 2.610 1.678 -0.189 0.288 0.800 0.200 CB 1.361 Z: 6 3.547 1.266 0.139 0.576 1.000 0.400 O 1.023 Z: 9 5.286 2.267 -0.041 0.735 0.875 0.625 CB 0.795 10 residues pruned to eliminate duplicates Z: 6 3.098 1.350 0.465 0.377 0.800 0.400 N 0.998 Z: 7 2.429 1.425 0.120 0.368 0.667 0.167 C 1.074 6 1.321 1.143 0.349 0.363 0.600 0.200 CB 0.739 ? Z: 6 3.401 1.440 0.229 0.431 1.000 0.800 N 0.923 Z: 8 4.559 1.790 0.491 0.481 1.000 0.286 CB 0.658 7 1.505 1.251 0.511 0.304 0.667 0.500 CB 0.607 ? Using tripeptides from previous cycle as seeds Z: 8 2.174 1.634 0.282 0.071 0.571 0.286 CB 1.201 Z: 7 6.010 1.596 0.768 0.406 0.833 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 15 6.873 1.638 0.250 0.375 0.786 0.143 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 4.536 1.444 0.170 0.648 1.000 0.500 CB 0.954 7 residues pruned to eliminate duplicates Z: 6 3.002 1.747 0.086 0.297 0.800 0.200 CB 1.110 4 residues pruned to eliminate duplicates Z: 10 8.878 1.930 0.381 0.684 0.778 0.333 CB 1.205 Z: 9 9.102 2.108 0.547 0.685 0.625 0.375 CB 1.333 9 residues pruned to eliminate duplicates Z: 10 12.898 2.074 0.576 0.763 0.778 0.444 CB 1.339 16 residues pruned to eliminate duplicates Z: 8 11.717 2.172 0.600 0.764 0.714 0.571 CB 1.412 8 residues pruned to eliminate duplicates Z: 10 12.264 2.108 0.599 0.805 0.667 0.444 CB 1.395 10 residues pruned to eliminate duplicates Z: 9 6.719 2.060 0.341 0.769 0.750 0.625 CB 0.903 9 residues pruned to eliminate duplicates Z: 8 11.351 2.186 0.918 0.558 0.571 0.429 CB 1.692 8 residues pruned to eliminate duplicates Z: 8 14.398 2.042 0.423 0.681 1.000 0.714 N 1.587 15 residues pruned to eliminate duplicates Z: 8 13.854 1.968 0.568 0.624 1.000 0.571 CB 1.510 16 residues pruned to eliminate duplicates Z: 7 10.281 1.693 0.783 0.732 0.833 0.667 CB 1.354 6 residues pruned to eliminate duplicates Z: 9 11.465 1.798 0.338 0.839 0.875 0.625 N 1.438 9 residues pruned to eliminate duplicates Z: 9 14.462 2.002 0.376 0.712 1.000 0.875 N 1.531 9 residues pruned to eliminate duplicates Z: 11 10.630 1.883 0.422 0.441 0.900 0.500 CB 1.482 11 residues pruned to eliminate duplicates Z: 8 14.275 2.016 0.382 0.739 1.000 1.000 N 1.564 8 residues pruned to eliminate duplicates Z: 8 4.236 1.810 0.368 0.088 0.857 0.429 N 1.283 8 residues pruned to eliminate duplicates Z: 6 3.456 2.018 0.593 0.299 0.400 0.400 CB 1.503 6 residues pruned to eliminate duplicates Z: 7 7.693 1.917 0.531 0.249 0.833 0.667 N 1.716 7 residues pruned to eliminate duplicates Z: 6 2.025 1.394 0.854 0.132 0.600 0.600 O 0.924 6 residues pruned to eliminate duplicates Z: 6 3.625 1.956 0.361 0.136 0.600 0.200 O 1.597 Z: 7 5.362 1.751 0.100 0.376 0.833 0.500 CB 1.557 Z: 6 4.536 2.006 0.081 0.310 0.800 0.200 CB 1.444 6 residues pruned to eliminate duplicates Z: 7 6.228 2.163 -0.050 0.349 0.833 0.167 CB 1.749 7 residues pruned to eliminate duplicates Z: 7 5.891 2.072 0.191 0.498 0.667 0.167 CB 1.465 4 residues pruned to eliminate duplicates Z: 8 5.594 1.745 0.184 0.620 1.000 0.286 CB 0.914 12 residues pruned to eliminate duplicates Z: 10 5.881 1.507 0.912 0.411 0.667 0.333 N 1.120 10 residues pruned to eliminate duplicates Z: 14 7.567 1.879 0.254 0.550 0.615 0.308 CB 1.378 14 residues pruned to eliminate duplicates Z: 10 9.494 2.103 0.297 0.727 0.667 0.333 CB 1.419 9 residues pruned to eliminate duplicates Z: 7 9.526 1.663 0.442 0.802 1.000 0.833 CB 1.246 7 residues pruned to eliminate duplicates Z: 6 6.813 1.813 0.154 0.489 1.000 0.800 CB 1.473 6 residues pruned to eliminate duplicates Z: 13 5.527 1.846 0.156 0.181 0.750 0.333 CB 1.464 13 residues pruned to eliminate duplicates Z: 14 9.578 2.008 0.284 0.438 0.769 0.308 CB 1.427 Z: 10 5.316 1.839 0.178 0.230 0.778 0.556 CB 1.441 Z: 18 10.013 2.021 0.384 0.352 0.765 0.353 CB 1.333 52 residues pruned to eliminate duplicates Z: 9 8.323 1.808 0.424 0.597 1.000 0.500 N 1.042 6 residues pruned to eliminate duplicates Z: 10 6.020 1.701 0.473 0.550 0.889 0.556 N 0.858 15 residues pruned to eliminate duplicates Z: 9 8.790 1.839 0.469 0.632 1.000 0.375 N 1.017 10 residues pruned to eliminate duplicates Z: 9 9.249 1.890 0.253 0.661 1.000 0.500 N 1.189 9 residues pruned to eliminate duplicates Z: 8 4.839 1.747 0.145 0.416 0.857 0.429 N 1.165 8 residues pruned to eliminate duplicates Z: 9 5.297 1.864 0.172 0.498 0.875 0.375 N 0.981 9 residues pruned to eliminate duplicates Z: 11 10.895 2.344 -0.034 0.522 0.900 0.500 CB 1.655 11 residues pruned to eliminate duplicates Z: 12 14.618 2.336 0.367 0.638 0.727 0.636 CB 1.668 12 residues pruned to eliminate duplicates Z: 6 7.881 1.845 0.950 0.302 1.000 0.600 CB 1.222 Z: 6 5.727 1.929 0.580 0.330 0.800 0.600 CB 1.266 6 residues pruned to eliminate duplicates Z: 12 15.121 2.336 0.276 0.634 0.818 0.636 CB 1.648 18 residues pruned to eliminate duplicates Z: 6 2.636 1.351 0.994 0.247 0.600 0.200 N 0.976 6 residues pruned to eliminate duplicates Z: 14 14.805 2.063 0.502 0.622 0.923 0.462 CB 1.279 14 residues pruned to eliminate duplicates Z: 17 10.978 2.149 0.491 0.310 0.750 0.438 CB 1.410 17 residues pruned to eliminate duplicates Z: 13 13.614 2.241 0.495 0.394 0.750 0.417 CB 1.749 13 residues pruned to eliminate duplicates Z: 13 13.534 2.414 0.142 0.534 0.833 0.417 CB 1.645 13 residues pruned to eliminate duplicates Z: 14 13.390 2.283 0.314 0.406 0.923 0.462 CB 1.480 14 residues pruned to eliminate duplicates Z: 13 12.809 2.365 0.128 0.475 0.917 0.500 CB 1.551 13 residues pruned to eliminate duplicates Z: 15 12.741 2.260 0.324 0.464 0.929 0.571 CB 1.271 15 residues pruned to eliminate duplicates Z: 7 20.775 2.456 0.526 0.852 1.000 1.000 CB 1.673 15 residues pruned to eliminate duplicates Z: 12 14.835 1.939 0.428 0.751 0.909 0.636 CB 1.420 12 residues pruned to eliminate duplicates Z: 9 17.428 2.333 0.490 0.679 0.875 0.500 CB 1.718 9 residues pruned to eliminate duplicates Z: 9 21.189 2.339 0.593 0.772 0.875 0.500 CB 1.807 9 residues pruned to eliminate duplicates Z: 7 19.570 2.430 0.499 0.765 1.000 0.500 CB 1.734 7 residues pruned to eliminate duplicates Z: 10 24.742 2.266 0.646 0.756 1.000 0.556 CB 1.760 10 residues pruned to eliminate duplicates Z: 12 16.534 2.101 0.619 0.647 0.909 0.545 CB 1.406 12 residues pruned to eliminate duplicates Z: 9 21.298 2.258 0.918 0.700 0.875 0.375 CB 1.656 9 residues pruned to eliminate duplicates Z: 11 15.382 1.955 0.501 0.646 0.900 0.500 N 1.608 11 residues pruned to eliminate duplicates Z: 9 15.279 1.888 0.544 0.763 1.000 0.750 N 1.468 8 residues pruned to eliminate duplicates Z: 9 18.229 1.970 0.604 0.813 1.000 0.500 CB 1.552 9 residues pruned to eliminate duplicates Z: 8 14.523 2.180 0.333 0.588 1.000 0.571 CB 1.736 8 residues pruned to eliminate duplicates Z: 9 13.957 2.111 0.424 0.537 1.000 0.625 CB 1.582 9 residues pruned to eliminate duplicates Z: 9 9.872 1.863 0.476 0.530 0.875 0.750 CB 1.408 9 residues pruned to eliminate duplicates Z: 12 10.803 1.886 0.386 0.581 0.909 0.455 CB 1.268 12 residues pruned to eliminate duplicates Z: 11 13.382 1.988 0.342 0.619 1.000 0.700 CB 1.417 11 residues pruned to eliminate duplicates Z: 7 3.756 1.545 0.211 0.599 0.667 0.333 O 1.119 6 residues pruned to eliminate duplicates Z: 10 9.231 1.571 0.520 0.565 1.000 0.333 CB 1.209 10 residues pruned to eliminate duplicates Z: 6 3.061 1.628 0.036 0.405 0.800 0.400 CB 1.121 5 residues pruned to eliminate duplicates Z: 10 10.409 1.677 0.357 0.704 1.000 0.778 CB 1.266 10 residues pruned to eliminate duplicates Z: 14 6.453 1.622 0.464 0.257 0.769 0.462 O 1.294 14 residues pruned to eliminate duplicates Z: 10 6.670 1.833 0.302 0.490 0.778 0.333 CB 1.210 10 residues pruned to eliminate duplicates Z: 7 5.374 1.716 0.749 0.459 0.667 0.333 N 1.144 Z: 8 10.075 1.854 0.678 0.499 1.000 0.429 N 1.225 7 residues pruned to eliminate duplicates Z: 9 9.644 1.716 0.449 0.628 1.000 0.625 CB 1.215 17 residues pruned to eliminate duplicates Z: 6 8.255 2.226 0.321 0.475 0.800 0.600 CB 1.610 Z: 6 5.398 2.184 0.152 0.477 0.800 0.600 O 1.228 6 residues pruned to eliminate duplicates Z: 8 10.772 1.987 0.457 0.609 1.000 0.714 O 1.268 13 residues pruned to eliminate duplicates Z: 8 23.553 2.267 0.679 0.795 1.000 0.714 CB 1.806 12 residues pruned to eliminate duplicates Z: 9 14.861 2.263 0.368 0.620 0.875 0.375 CB 1.731 9 residues pruned to eliminate duplicates Z: 7 9.052 2.080 0.629 0.592 0.667 0.500 CB 1.498 7 residues pruned to eliminate duplicates Z: 14 11.239 1.824 0.721 0.454 0.923 0.308 CB 1.127 11 residues pruned to eliminate duplicates Z: 8 9.953 1.745 1.037 0.525 0.857 0.143 N 1.205 8 residues pruned to eliminate duplicates Z: 8 3.860 1.734 0.411 0.411 0.571 0.286 CB 1.145 8 residues pruned to eliminate duplicates Z: 7 4.808 1.811 0.403 0.436 0.667 0.500 CB 1.239 8 residues pruned to eliminate duplicates Z: 10 6.140 1.564 0.102 0.658 0.889 0.778 N 1.154 Z: 12 5.804 1.448 0.259 0.689 0.909 0.545 CB 0.888 10 residues pruned to eliminate duplicates Z: 10 7.462 1.580 0.177 0.705 1.000 0.667 N 1.110 12 residues pruned to eliminate duplicates Z: 6 5.237 1.403 0.229 0.792 1.000 0.600 CB 1.052 7 residues pruned to eliminate duplicates Z: 11 8.301 1.563 0.364 0.696 0.900 0.600 CB 1.144 9 residues pruned to eliminate duplicates Z: 10 8.839 1.667 0.593 0.614 0.889 0.556 CB 1.121 10 residues pruned to eliminate duplicates Z: 6 4.441 1.744 0.364 0.321 0.800 0.200 O 1.272 Z: 6 4.082 1.695 0.272 0.427 1.000 0.200 O 0.913 6 residues pruned to eliminate duplicates Z: 6 6.890 1.590 0.883 0.713 0.800 0.400 CB 1.061 6 residues pruned to eliminate duplicates Z: 7 5.104 1.448 0.322 0.617 1.000 0.333 N 0.974 6 residues pruned to eliminate duplicates Z: 12 10.113 1.946 0.161 0.717 0.909 0.727 CB 1.219 12 residues pruned to eliminate duplicates Z: 11 16.812 2.096 0.342 0.687 1.000 1.000 O 1.591 10 residues pruned to eliminate duplicates Z: 12 11.285 1.956 0.432 0.716 0.818 0.364 CB 1.221 11 residues pruned to eliminate duplicates Z: 9 11.987 2.192 0.312 0.839 1.000 0.625 CB 1.101 9 residues pruned to eliminate duplicates Z: 8 17.731 2.307 0.383 0.828 1.000 0.714 CB 1.582 8 residues pruned to eliminate duplicates Z: 12 11.893 2.057 0.403 0.529 0.818 0.545 CB 1.477 12 residues pruned to eliminate duplicates Z: 10 10.726 2.100 0.360 0.636 0.778 0.667 CB 1.417 10 residues pruned to eliminate duplicates Z: 12 13.809 2.059 0.571 0.500 0.909 0.636 CB 1.416 11 residues pruned to eliminate duplicates Z: 11 13.517 2.106 0.214 0.817 0.900 0.700 CB 1.410 11 residues pruned to eliminate duplicates 213 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 6 D: 8 E: 6 F: 9 G: 8 H: 6 I: 12 J: 9 K: 10 L: 13 M: 7 N: 10 O: 12 P: 9 Q: 12 R: 11 S: 13 T: 11 U: 7 V: 13 CC for partial structure against native data = 15.64 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.547, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.619, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.666, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.661, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.654, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.652, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2727 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 589 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.560 2.162 0.764 0.644 0.800 0.600 N 1.353 B: 13 7.834 1.880 0.367 0.535 0.750 0.333 CB 1.133 C: 10 13.338 2.060 0.225 0.829 0.889 0.778 CB 1.492 13 residues pruned to eliminate duplicates D: 12 15.232 2.403 0.363 0.598 0.909 0.545 CB 1.405 E: 9 16.005 2.189 0.605 0.853 1.000 0.875 CB 1.191 F: 11 8.199 2.289 0.434 0.275 0.700 0.400 CB 1.456 10 residues pruned to eliminate duplicates G: 9 16.352 2.187 0.832 0.786 0.875 0.750 CB 1.283 H: 10 14.172 2.089 0.975 0.795 0.778 0.667 CB 1.137 10 residues pruned to eliminate duplicates I: 7 7.442 2.040 0.295 0.502 0.667 0.500 CB 1.721 J: 8 16.608 2.473 0.481 0.847 0.857 0.571 CB 1.484 K: 6 10.719 1.627 0.595 0.767 1.000 0.800 O 1.458 L: 9 10.946 2.239 0.310 0.596 0.875 0.750 CB 1.376 M: 15 14.133 1.792 0.480 0.819 0.857 0.643 CB 1.260 10 residues pruned to eliminate duplicates N: 14 12.811 2.221 0.211 0.553 0.846 0.538 CB 1.483 13 residues pruned to eliminate duplicates O: 6 3.389 1.717 0.423 0.297 0.800 0.400 O 0.973 P: 6 6.711 1.425 0.612 0.773 1.000 0.800 N 1.026 Q: 7 4.081 2.196 0.062 0.434 0.667 0.500 CB 1.148 R: 12 11.283 1.804 0.560 0.561 0.909 0.455 CB 1.253 S: 10 13.753 2.354 0.267 0.720 0.778 0.667 CB 1.621 10 residues pruned to eliminate duplicates T: 8 6.973 1.922 0.483 0.568 0.857 0.571 CB 1.010 U: 14 12.961 2.108 0.446 0.567 0.846 0.615 CB 1.306 14 residues pruned to eliminate duplicates V: 7 8.485 2.030 0.179 0.472 0.833 0.500 CB 1.787 W: 9 11.566 2.094 0.441 0.676 1.000 0.750 CB 1.152 10 residues pruned to eliminate duplicates X: 9 14.804 2.113 0.222 0.779 1.000 0.750 O 1.586 9 residues pruned to eliminate duplicates Y: 8 3.379 1.761 0.603 0.296 0.714 0.286 CB 0.795 Z: 8 9.398 2.227 0.135 0.728 1.000 0.714 CB 1.144 Z: 9 9.995 1.995 0.218 0.530 1.000 0.500 CB 1.411 Z: 9 8.140 1.935 0.609 0.573 0.625 0.375 O 1.379 8 residues pruned to eliminate duplicates Z: 7 13.646 2.108 0.498 0.735 0.833 0.667 CB 1.714 9 residues pruned to eliminate duplicates Z: 8 11.838 1.982 0.251 0.816 1.000 0.857 O 1.371 Z: 8 10.383 1.863 0.384 0.688 1.000 0.571 CB 1.281 7 residues pruned to eliminate duplicates Z: 7 5.923 1.907 0.083 0.388 0.833 0.667 CB 1.582 7 residues pruned to eliminate duplicates Z: 9 10.989 2.189 0.407 0.690 0.875 0.375 CB 1.212 9 residues pruned to eliminate duplicates Z: 6 6.283 1.686 0.320 0.650 0.800 0.600 CA 1.371 Z: 11 12.819 1.766 0.402 0.830 1.000 0.600 N 1.231 Z: 6 3.341 1.995 0.319 0.479 0.600 0.400 CB 0.967 Z: 7 3.666 2.142 0.340 0.551 0.667 0.500 CB 0.744 Z: 8 6.924 1.705 0.969 0.415 0.714 0.429 N 1.193 7 residues pruned to eliminate duplicates Z: 6 2.241 1.847 -0.126 0.297 0.600 0.400 CB 1.298 6 residues pruned to eliminate duplicates Z: 10 10.762 1.759 0.372 0.720 0.889 0.444 CB 1.371 Z: 6 4.156 1.739 0.626 0.298 0.800 0.600 CB 1.029 Z: 11 16.263 1.895 0.625 0.733 1.000 0.800 CB 1.354 Z: 10 8.124 1.454 0.341 0.754 0.889 0.556 CA 1.246 Z: 7 2.797 1.416 0.662 0.223 0.667 0.333 O 1.007 Z: 7 5.858 1.771 0.210 0.667 0.833 0.500 N 1.148 Z: 6 7.029 1.560 0.407 0.608 1.000 0.800 N 1.292 Z: 10 5.122 1.676 0.470 0.480 0.667 0.444 CB 1.061 6 residues pruned to eliminate duplicates Z: 8 8.580 2.349 0.306 0.553 0.714 0.571 CB 1.405 Z: 10 10.292 1.931 0.161 0.822 1.000 0.778 CB 1.158 9 residues pruned to eliminate duplicates Z: 8 6.731 1.884 0.215 0.592 0.714 0.429 N 1.425 Z: 9 9.288 1.968 0.029 0.785 1.000 0.875 N 1.261 Z: 7 11.299 2.115 0.211 0.686 1.000 0.667 N 1.519 9 residues pruned to eliminate duplicates Z: 7 3.806 1.711 -0.192 0.679 0.833 0.667 O 1.143 7 residues pruned to eliminate duplicates Z: 7 7.923 2.042 0.155 0.716 1.000 0.667 CB 1.128 8 residues pruned to eliminate duplicates Z: 6 5.372 1.654 0.336 0.500 0.800 0.400 O 1.359 Z: 9 15.903 2.155 0.467 0.849 1.000 0.875 CB 1.319 16 residues pruned to eliminate duplicates Z: 9 10.670 1.910 0.335 0.618 0.875 0.750 CB 1.513 7 residues pruned to eliminate duplicates Z: 8 7.722 1.800 0.178 0.523 1.000 0.571 CB 1.345 Z: 6 3.761 1.279 0.339 0.715 1.000 0.600 O 0.808 6 1.638 1.645 -0.136 0.290 0.600 0.400 N 1.087 ? Z: 6 6.173 2.115 0.366 0.408 0.800 0.600 CB 1.316 Z: 12 13.241 2.346 0.283 0.585 0.818 0.636 CB 1.494 12 residues pruned to eliminate duplicates Z: 8 7.295 1.887 0.281 0.514 0.857 0.571 CB 1.312 Z: 7 9.204 2.012 0.135 0.835 0.833 0.833 N 1.479 Z: 11 8.164 1.929 0.525 0.639 0.800 0.400 CB 0.963 11 residues pruned to eliminate duplicates Z: 6 7.302 2.050 0.143 0.733 1.000 0.600 N 1.130 Z: 9 8.650 1.902 0.070 0.821 1.000 0.875 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 3.820 1.677 0.577 0.347 0.571 0.286 N 1.128 Z: 8 7.720 2.346 0.013 0.681 0.857 0.571 CB 1.212 15 residues pruned to eliminate duplicates Z: 6 6.813 1.725 0.750 0.460 0.800 0.400 N 1.314 Z: 8 10.821 2.219 0.589 0.636 0.714 0.571 CB 1.430 7 residues pruned to eliminate duplicates Z: 6 3.498 1.564 0.792 0.265 0.800 0.600 CB 0.912 Z: 8 5.128 1.768 0.080 0.319 0.857 0.429 CB 1.447 Z: 9 10.320 2.029 0.279 0.773 0.875 0.750 N 1.262 9 residues pruned to eliminate duplicates Z: 9 5.031 1.743 0.032 0.536 0.750 0.375 CB 1.273 9 residues pruned to eliminate duplicates Z: 10 7.030 1.917 0.306 0.697 0.778 0.444 CB 1.005 10 residues pruned to eliminate duplicates Z: 9 4.344 1.584 0.246 0.250 0.750 0.500 N 1.384 Z: 7 6.369 1.988 -0.112 0.855 0.833 0.833 O 1.305 7 residues pruned to eliminate duplicates Z: 8 3.821 1.988 0.417 0.297 0.714 0.429 CB 0.901 Z: 12 12.153 2.356 0.329 0.494 0.818 0.455 CB 1.440 12 residues pruned to eliminate duplicates Z: 8 5.537 1.769 0.172 0.428 0.857 0.429 CB 1.269 7 residues pruned to eliminate duplicates Z: 14 13.741 2.004 0.504 0.510 0.846 0.385 CB 1.480 Z: 7 5.695 1.923 0.042 0.425 1.000 0.667 CB 1.254 Z: 6 11.805 2.007 0.705 0.744 1.000 0.800 CB 1.240 4 residues pruned to eliminate duplicates Z: 8 2.869 1.617 0.057 0.657 0.714 0.571 CB 0.768 Z: 13 13.063 2.021 0.496 0.498 0.750 0.500 CB 1.666 17 residues pruned to eliminate duplicates Z: 8 3.556 1.571 0.595 0.358 0.571 0.429 CB 1.094 Z: 9 8.550 1.908 0.334 0.552 0.750 0.375 N 1.506 9 residues pruned to eliminate duplicates Z: 10 9.098 1.810 0.140 0.851 1.000 0.778 CB 1.088 10 residues pruned to eliminate duplicates Z: 7 3.279 1.774 -0.286 0.457 0.833 0.667 CB 1.326 Z: 6 3.290 1.706 0.021 0.481 0.600 0.400 CB 1.434 Z: 10 2.376 1.333 0.651 0.199 0.556 0.333 CB 0.927 Z: 12 9.858 1.769 0.590 0.701 0.818 0.727 CB 1.075 12 residues pruned to eliminate duplicates Z: 10 8.238 1.925 0.106 0.679 0.889 0.444 N 1.231 10 residues pruned to eliminate duplicates 6 1.511 1.288 0.190 0.289 0.800 0.600 N 0.699 ? Z: 8 4.574 1.724 0.341 0.300 0.714 0.571 CB 1.308 Z: 7 10.666 1.972 0.531 0.711 1.000 0.667 N 1.191 7 residues pruned to eliminate duplicates Z: 8 7.052 1.742 0.579 0.206 1.000 0.571 CA 1.373 Z: 7 5.911 1.366 0.734 0.790 0.833 0.667 CB 0.948 7 residues pruned to eliminate duplicates Z: 9 4.505 1.303 0.057 0.793 1.000 0.500 O 0.894 Z: 9 3.212 1.695 -0.009 0.353 0.875 0.375 CB 0.906 Z: 8 5.754 1.793 0.455 0.281 0.857 0.286 CB 1.245 Z: 6 5.810 1.755 -0.042 0.607 1.000 0.600 N 1.396 6 residues pruned to eliminate duplicates Z: 6 6.053 2.009 0.599 0.366 1.000 0.400 CB 0.974 6 residues pruned to eliminate duplicates Z: 9 13.261 2.227 0.115 0.695 1.000 0.625 CB 1.580 7 residues pruned to eliminate duplicates Z: 6 5.572 1.072 0.685 0.840 1.000 1.000 C 1.030 Z: 6 3.968 1.631 0.433 0.495 0.800 0.600 CB 0.954 Z: 8 5.646 2.199 0.066 0.500 0.714 0.429 CB 1.274 8 residues pruned to eliminate duplicates Z: 7 2.121 1.714 0.148 0.393 0.833 0.667 CB 0.591 Z: 8 10.461 2.072 0.264 0.704 0.857 0.714 CB 1.463 8 residues pruned to eliminate duplicates Z: 7 5.960 1.372 1.131 0.413 0.833 0.333 CB 1.094 7 1.576 1.355 0.335 0.083 0.667 0.500 CB 0.914 ? Z: 8 8.441 1.763 0.202 0.687 1.000 0.286 CB 1.268 6 1.551 1.852 0.516 0.167 0.600 0.400 CB 0.618 ? Z: 6 5.333 1.662 0.617 0.512 0.800 0.600 CB 1.096 8 residues pruned to eliminate duplicates Z: 6 7.190 1.667 0.336 0.810 1.000 0.600 N 1.102 6 residues pruned to eliminate duplicates Z: 12 5.070 1.530 0.779 0.321 0.727 0.364 CB 0.941 Z: 16 8.694 1.898 0.298 0.403 0.733 0.533 CB 1.376 16 residues pruned to eliminate duplicates Z: 7 3.055 1.893 0.846 0.245 0.500 0.500 N 0.958 Z: 7 2.723 1.842 0.005 0.241 0.667 0.333 CB 1.215 7 residues pruned to eliminate duplicates Z: 11 4.234 1.654 0.199 0.364 0.800 0.300 CB 0.977 Z: 13 4.697 1.554 0.411 0.375 0.750 0.583 CB 0.942 11 residues pruned to eliminate duplicates Z: 6 3.444 1.405 0.223 0.673 1.000 0.800 CB 0.764 Z: 7 4.461 1.421 0.214 0.420 1.000 0.500 CB 1.148 Z: 13 8.392 2.090 0.473 0.454 0.667 0.417 CB 1.237 13 residues pruned to eliminate duplicates Z: 8 5.669 1.827 0.317 0.348 0.714 0.429 CB 1.470 Z: 8 9.901 1.762 0.666 0.819 0.857 0.857 CB 1.127 6 1.749 1.599 0.159 0.439 0.600 0.200 CB 0.749 ? Z: 6 2.105 1.627 -0.126 0.316 0.800 0.600 CB 1.014 Z: 12 14.186 2.314 0.354 0.512 0.818 0.545 CB 1.648 16 residues pruned to eliminate duplicates Z: 9 7.283 1.856 0.414 0.265 0.750 0.500 CB 1.710 Z: 7 3.021 2.232 0.004 0.329 0.500 0.333 CB 1.327 Z: 8 3.617 1.610 0.390 0.275 0.714 0.571 CB 1.103 Z: 18 5.905 1.729 0.299 0.274 0.765 0.353 CB 1.077 18 residues pruned to eliminate duplicates Z: 6 4.163 1.256 0.866 0.643 1.000 0.600 CB 0.695 Z: 7 2.870 1.635 0.156 0.373 1.000 0.333 N 0.710 Z: 6 2.817 1.733 -0.039 0.141 0.800 0.200 CB 1.476 Z: 9 10.873 2.012 0.320 0.765 0.875 0.625 CB 1.307 9 residues pruned to eliminate duplicates Z: 8 3.403 1.701 0.068 0.446 0.571 0.571 CB 1.309 Z: 6 3.142 1.654 0.327 0.344 0.800 0.400 C 0.948 Z: 8 6.620 1.807 0.047 0.754 0.857 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 9 9.700 1.933 1.063 0.806 0.875 0.625 CB 0.753 13 residues pruned to eliminate duplicates Z: 8 4.651 1.805 0.188 0.481 0.714 0.714 CB 1.171 8 residues pruned to eliminate duplicates Z: 14 5.639 1.925 0.139 0.448 0.769 0.385 CB 0.979 14 residues pruned to eliminate duplicates Z: 6 3.468 1.595 0.261 0.397 0.800 0.400 CB 1.075 6 residues pruned to eliminate duplicates Z: 10 11.183 2.356 0.141 0.404 1.000 0.222 CB 1.534 Z: 7 5.055 1.894 0.505 0.284 0.667 0.333 CB 1.386 9 1.581 1.331 0.211 0.228 0.625 0.250 CB 0.763 ? Z: 9 4.223 1.423 0.608 0.260 0.875 0.250 N 0.980 7 1.382 1.590 0.163 0.083 0.500 0.500 CB 1.046 ? Z: 8 4.348 1.427 0.635 0.417 0.714 0.286 O 1.076 Z: 12 8.102 1.865 0.194 0.489 0.818 0.545 CB 1.356 9 residues pruned to eliminate duplicates Z: 10 2.519 1.482 0.160 0.221 0.667 0.444 CB 1.015 Z: 8 7.876 1.943 0.280 0.463 0.857 0.714 O 1.450 Z: 6 4.142 1.834 -0.230 0.611 1.000 0.400 CB 1.181 Z: 12 5.593 1.639 0.274 0.311 0.818 0.273 CB 1.218 15 residues pruned to eliminate duplicates Z: 11 4.194 1.597 0.527 0.223 0.700 0.500 N 1.075 Z: 10 5.085 1.951 0.401 0.286 0.556 0.333 O 1.421 Z: 7 4.240 1.988 -0.109 0.353 0.833 0.667 N 1.375 Z: 6 2.505 1.457 0.798 0.449 0.400 0.400 CB 1.127 Z: 7 3.370 1.521 0.036 0.382 0.833 0.333 N 1.187 7 residues pruned to eliminate duplicates Z: 16 12.158 2.096 0.402 0.439 0.800 0.400 CB 1.423 12 residues pruned to eliminate duplicates Z: 9 4.048 1.630 0.426 0.234 0.750 0.250 CB 1.119 9 residues pruned to eliminate duplicates Z: 6 3.564 1.520 0.593 0.407 0.600 0.200 O 1.210 Z: 6 4.723 1.430 0.705 0.623 0.800 0.800 CB 0.965 6 residues pruned to eliminate duplicates Z: 6 6.692 1.808 0.403 0.417 1.000 0.800 CB 1.287 6 0.918 1.136 -0.085 0.328 0.800 0.400 N 0.596 ? Z: 6 3.610 1.433 0.497 0.372 0.800 0.400 CB 1.078 Using tripeptides from previous cycle as seeds Z: 12 14.096 2.237 0.419 0.711 0.727 0.455 CB 1.520 11 residues pruned to eliminate duplicates Z: 14 9.341 2.018 0.243 0.750 0.692 0.385 CB 1.194 14 residues pruned to eliminate duplicates Z: 9 8.679 2.207 0.239 0.479 0.750 0.625 N 1.529 9 residues pruned to eliminate duplicates Z: 11 11.257 2.369 0.507 0.350 0.700 0.300 CB 1.675 11 residues pruned to eliminate duplicates Z: 13 12.340 2.262 0.520 0.447 0.750 0.500 CB 1.458 13 residues pruned to eliminate duplicates Z: 15 11.084 2.172 0.493 0.336 0.714 0.286 CB 1.529 15 residues pruned to eliminate duplicates Z: 9 15.518 2.496 0.155 0.595 1.000 0.500 CB 1.738 9 residues pruned to eliminate duplicates Z: 10 3.416 1.963 0.297 0.330 0.444 0.333 CB 1.212 10 residues pruned to eliminate duplicates Z: 12 4.423 2.305 0.211 0.448 0.364 0.273 CB 1.385 12 residues pruned to eliminate duplicates Z: 11 19.080 2.472 0.502 0.702 0.800 0.500 CB 1.690 17 residues pruned to eliminate duplicates Z: 14 15.593 2.174 0.513 0.619 0.846 0.462 CB 1.388 11 residues pruned to eliminate duplicates Z: 7 4.488 2.105 0.165 0.701 0.500 0.333 CB 1.244 7 residues pruned to eliminate duplicates Z: 6 10.819 2.089 0.315 0.535 1.000 0.600 N 1.702 7 residues pruned to eliminate duplicates Z: 6 5.095 1.841 0.068 0.360 1.000 0.400 CB 1.348 6 residues pruned to eliminate duplicates Z: 8 5.150 1.688 0.713 0.259 0.714 0.143 CB 1.241 8 residues pruned to eliminate duplicates Z: 7 5.681 1.965 0.410 0.304 0.833 0.167 CB 1.250 7 residues pruned to eliminate duplicates Z: 15 7.719 1.911 0.281 0.391 0.786 0.214 CB 1.205 13 residues pruned to eliminate duplicates Z: 6 2.699 1.515 0.237 0.193 0.800 0.200 N 1.160 6 residues pruned to eliminate duplicates Z: 12 3.546 1.601 0.211 0.209 0.636 0.455 CB 1.223 12 residues pruned to eliminate duplicates Z: 8 6.775 1.919 0.224 0.473 0.857 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 6 5.041 1.646 0.459 0.305 1.000 0.600 CB 1.167 7 residues pruned to eliminate duplicates 6 1.747 1.395 0.269 0.100 0.600 0.400 CB 1.226 ? Z: 6 2.230 1.289 0.458 0.256 0.800 0.600 CB 0.877 6 1.962 1.629 0.060 0.213 0.600 0.200 O 1.189 ? Z: 8 9.617 2.012 0.459 0.730 0.857 0.143 CB 1.175 7 residues pruned to eliminate duplicates Z: 11 12.166 2.097 0.755 0.689 0.700 0.300 CB 1.255 15 residues pruned to eliminate duplicates Z: 7 7.340 2.120 0.225 0.678 0.667 0.333 CB 1.470 7 residues pruned to eliminate duplicates Z: 11 14.960 2.043 0.537 0.815 1.000 0.600 CB 1.145 11 residues pruned to eliminate duplicates Z: 10 14.046 2.125 0.638 0.828 0.778 0.667 CB 1.302 10 residues pruned to eliminate duplicates Z: 12 13.703 1.978 0.450 0.756 0.818 0.455 CB 1.401 12 residues pruned to eliminate duplicates Z: 8 6.888 2.009 0.607 0.466 0.714 0.286 CB 1.170 8 residues pruned to eliminate duplicates Z: 6 11.212 2.316 0.456 0.585 1.000 0.600 CB 1.371 Z: 9 12.922 1.906 0.563 0.847 0.750 0.500 N 1.519 10 residues pruned to eliminate duplicates Z: 8 15.747 1.891 0.673 0.796 1.000 0.429 CB 1.452 9 residues pruned to eliminate duplicates Z: 9 14.591 1.902 0.549 0.773 0.875 0.500 CB 1.572 8 residues pruned to eliminate duplicates Z: 9 12.240 1.803 0.592 0.755 0.875 0.750 CB 1.373 9 residues pruned to eliminate duplicates Z: 9 15.126 1.847 0.457 0.788 1.000 0.625 CB 1.543 9 residues pruned to eliminate duplicates Z: 9 13.762 1.851 0.586 0.817 0.875 0.750 CB 1.438 9 residues pruned to eliminate duplicates Z: 10 12.646 1.725 0.535 0.870 0.889 0.778 CB 1.308 9 residues pruned to eliminate duplicates Z: 7 3.668 1.582 0.218 0.242 0.833 0.333 O 1.258 Z: 6 4.836 2.018 0.373 0.278 0.600 0.200 CB 1.671 Z: 11 7.877 1.976 0.268 0.323 0.800 0.300 N 1.510 26 residues pruned to eliminate duplicates Z: 8 4.646 1.942 0.014 0.313 0.714 0.000 CB 1.535 8 residues pruned to eliminate duplicates Z: 13 4.583 1.874 0.167 0.278 0.667 0.167 CB 1.166 12 residues pruned to eliminate duplicates Z: 7 6.687 2.145 0.241 0.675 0.667 0.333 CB 1.310 10 residues pruned to eliminate duplicates Z: 10 11.235 1.829 0.613 0.584 1.000 0.333 CB 1.170 7 residues pruned to eliminate duplicates Z: 7 7.633 2.008 0.605 0.649 0.667 0.333 N 1.262 7 residues pruned to eliminate duplicates Z: 10 5.703 2.075 0.264 0.378 0.556 0.333 CB 1.485 10 residues pruned to eliminate duplicates Z: 6 7.861 2.143 0.561 0.732 0.600 0.400 CB 1.422 6 residues pruned to eliminate duplicates Z: 12 8.393 1.898 0.594 0.309 0.727 0.364 N 1.421 7 residues pruned to eliminate duplicates Z: 7 9.360 2.041 0.328 0.651 0.833 0.667 CB 1.471 9 residues pruned to eliminate duplicates Z: 6 7.343 1.764 0.489 0.759 0.800 0.400 CB 1.242 6 residues pruned to eliminate duplicates Z: 7 4.491 1.233 0.534 0.488 1.000 0.833 N 0.982 7 residues pruned to eliminate duplicates Z: 12 8.329 1.956 0.364 0.256 0.818 0.364 CB 1.522 4 residues pruned to eliminate duplicates Z: 10 11.216 2.043 0.314 0.594 0.889 0.667 N 1.431 13 residues pruned to eliminate duplicates Z: 9 10.692 1.962 0.430 0.660 1.000 0.625 N 1.161 9 residues pruned to eliminate duplicates Z: 10 9.587 2.005 0.272 0.599 0.889 0.778 N 1.283 10 residues pruned to eliminate duplicates Z: 11 9.412 1.880 0.465 0.451 0.900 0.400 N 1.262 10 residues pruned to eliminate duplicates Z: 8 7.419 2.085 0.268 0.583 0.857 0.571 N 1.142 8 residues pruned to eliminate duplicates Z: 11 6.762 1.852 0.128 0.458 0.900 0.300 N 1.187 11 residues pruned to eliminate duplicates Z: 10 8.645 1.953 0.425 0.526 0.778 0.667 N 1.297 10 residues pruned to eliminate duplicates Z: 10 9.349 1.981 0.404 0.561 0.778 0.556 N 1.358 11 residues pruned to eliminate duplicates Z: 6 4.506 1.610 0.182 0.462 0.800 0.600 N 1.376 6 residues pruned to eliminate duplicates Z: 12 19.797 2.475 0.415 0.645 0.909 0.545 CB 1.638 24 residues pruned to eliminate duplicates Z: 7 6.401 1.684 0.521 0.361 1.000 0.667 N 1.186 7 residues pruned to eliminate duplicates Z: 12 18.898 2.436 0.316 0.687 0.909 0.636 CB 1.647 12 residues pruned to eliminate duplicates Z: 6 8.883 1.973 0.610 0.359 1.000 0.800 CB 1.455 Z: 6 3.410 1.613 0.728 0.432 1.000 0.400 CB 0.587 Z: 10 15.377 2.249 0.498 0.811 0.889 0.444 CB 1.306 18 residues pruned to eliminate duplicates Z: 11 16.950 2.024 0.787 0.817 0.900 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 10 22.304 2.168 0.858 0.781 0.889 0.556 CB 1.621 15 residues pruned to eliminate duplicates Z: 7 21.112 2.429 0.612 0.805 1.000 0.833 CB 1.688 7 residues pruned to eliminate duplicates Z: 8 21.856 2.354 0.780 0.759 1.000 0.571 CB 1.566 8 residues pruned to eliminate duplicates Z: 10 18.241 2.253 0.556 0.723 1.000 0.444 CB 1.418 10 residues pruned to eliminate duplicates Z: 8 10.655 2.148 0.892 0.675 0.857 0.571 CB 0.983 8 residues pruned to eliminate duplicates Z: 7 7.404 1.808 0.345 0.644 0.833 0.167 CB 1.304 6 residues pruned to eliminate duplicates Z: 9 16.370 2.039 0.571 0.761 1.000 0.625 CB 1.433 9 residues pruned to eliminate duplicates Z: 11 21.137 2.133 0.715 0.651 1.000 0.600 CB 1.588 13 residues pruned to eliminate duplicates Z: 11 15.449 1.933 0.488 0.743 1.000 0.700 CB 1.367 10 residues pruned to eliminate duplicates Z: 10 15.572 1.995 0.814 0.662 0.778 0.778 CB 1.588 11 residues pruned to eliminate duplicates Z: 10 9.612 1.991 0.469 0.712 0.778 0.667 CB 1.162 10 residues pruned to eliminate duplicates Z: 10 19.337 2.102 0.423 0.690 1.000 0.333 CB 1.811 10 residues pruned to eliminate duplicates Z: 10 10.126 1.899 0.526 0.558 1.000 0.778 CB 1.101 10 residues pruned to eliminate duplicates Z: 11 15.000 2.112 0.580 0.621 0.900 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 12 13.047 1.925 0.795 0.606 0.818 0.545 CB 1.258 12 residues pruned to eliminate duplicates Z: 9 9.230 1.579 0.500 0.691 1.000 0.500 O 1.157 Z: 12 9.631 1.522 0.714 0.629 0.818 0.182 O 1.204 11 residues pruned to eliminate duplicates Z: 10 10.405 1.673 0.537 0.623 0.889 0.333 O 1.351 8 residues pruned to eliminate duplicates Z: 10 5.776 1.557 0.044 0.452 1.000 0.333 O 1.244 10 residues pruned to eliminate duplicates Z: 7 3.581 1.738 0.194 0.483 1.000 0.833 CB 0.716 Z: 8 9.188 1.568 0.687 0.653 1.000 0.714 O 1.139 7 residues pruned to eliminate duplicates Z: 6 10.202 1.609 0.735 0.734 1.000 1.000 O 1.325 14 residues pruned to eliminate duplicates Z: 7 7.588 1.815 0.213 0.602 0.833 0.667 N 1.533 Z: 10 11.170 1.964 0.607 0.639 1.000 0.556 CB 1.036 10 residues pruned to eliminate duplicates Z: 16 8.901 1.839 0.301 0.415 0.800 0.200 CB 1.312 14 residues pruned to eliminate duplicates Z: 7 12.959 2.142 0.153 0.798 1.000 0.833 N 1.650 7 residues pruned to eliminate duplicates Z: 11 14.839 2.094 0.732 0.625 0.800 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 10 13.869 2.254 0.271 0.630 0.889 0.444 CB 1.606 10 residues pruned to eliminate duplicates Z: 10 12.878 2.189 0.451 0.553 0.778 0.333 CB 1.651 10 residues pruned to eliminate duplicates Z: 10 12.922 2.175 0.491 0.584 0.778 0.333 CB 1.574 10 residues pruned to eliminate duplicates Z: 14 10.103 1.882 0.572 0.466 0.846 0.462 CB 1.159 13 residues pruned to eliminate duplicates Z: 10 4.374 1.376 0.494 0.495 0.667 0.333 C 1.070 8 residues pruned to eliminate duplicates Z: 6 5.622 1.953 0.106 0.465 0.800 0.600 CB 1.508 6 residues pruned to eliminate duplicates Z: 10 4.664 1.874 0.014 0.342 0.778 0.333 N 1.248 Z: 7 4.144 1.888 0.241 0.413 0.667 0.500 N 1.186 17 residues pruned to eliminate duplicates Z: 9 9.795 1.747 0.379 0.796 0.875 0.500 CB 1.269 15 residues pruned to eliminate duplicates Z: 10 8.826 1.798 0.115 0.708 0.889 0.444 CB 1.365 10 residues pruned to eliminate duplicates Z: 10 9.704 1.770 0.349 0.705 0.889 0.444 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 4.154 1.701 0.341 0.455 0.667 0.222 CB 0.954 10 residues pruned to eliminate duplicates Z: 6 2.775 1.569 0.419 0.248 0.600 0.200 CB 1.242 Z: 6 3.979 1.513 0.229 0.570 0.800 0.000 CB 1.118 6 residues pruned to eliminate duplicates Z: 12 13.122 2.010 0.300 0.706 0.909 0.455 CB 1.380 12 residues pruned to eliminate duplicates Z: 13 16.560 2.045 0.375 0.594 1.000 0.583 CB 1.554 18 residues pruned to eliminate duplicates Z: 11 13.314 2.076 0.441 0.750 0.800 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 12 15.106 1.961 0.443 0.683 1.000 0.636 CB 1.361 12 residues pruned to eliminate duplicates Z: 11 14.107 2.085 0.506 0.621 0.900 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 17 10.279 1.836 0.319 0.495 0.938 0.375 CB 1.137 17 residues pruned to eliminate duplicates Z: 11 12.454 2.109 0.337 0.616 0.900 0.800 CB 1.391 11 residues pruned to eliminate duplicates Z: 12 11.713 2.090 0.377 0.468 0.909 0.545 CB 1.395 12 residues pruned to eliminate duplicates Z: 13 17.984 1.930 0.703 0.701 1.000 0.667 CB 1.315 14 residues pruned to eliminate duplicates Z: 13 16.704 1.957 0.445 0.666 1.000 0.583 CB 1.463 13 residues pruned to eliminate duplicates Z: 9 11.938 2.024 0.556 0.379 0.875 0.500 N 1.742 9 residues pruned to eliminate duplicates 199 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 14 D: 6 E: 8 F: 7 G: 6 H: 11 I: 10 J: 7 K: 12 L: 10 M: 12 N: 10 O: 11 P: 12 Q: 14 R: 18 S: 13 CC for partial structure against native data = 14.45 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.561, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.638, Connect. = 0.742 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.666, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.656, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.653, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.650, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2742 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 605 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.794 2.132 0.745 0.714 0.900 0.600 CB 1.307 B: 13 13.478 2.109 0.505 0.605 0.750 0.583 CB 1.479 C: 8 17.505 2.278 0.529 0.759 0.857 0.429 CB 1.761 13 residues pruned to eliminate duplicates D: 6 4.574 1.783 0.331 0.480 0.800 0.600 CB 1.099 E: 6 7.654 1.835 0.816 0.535 1.000 0.800 N 0.992 F: 13 10.767 1.894 0.391 0.777 0.833 0.583 CB 1.109 13 residues pruned to eliminate duplicates G: 7 7.556 1.867 0.582 0.653 0.667 0.500 N 1.359 H: 10 15.789 2.390 0.138 0.803 0.889 0.556 CB 1.671 8 residues pruned to eliminate duplicates I: 15 18.909 2.167 0.587 0.625 0.857 0.500 CB 1.524 J: 9 10.209 2.045 0.388 0.509 0.875 0.375 CB 1.440 9 residues pruned to eliminate duplicates K: 7 7.226 2.475 0.446 0.818 1.000 0.833 CB 0.625 L: 12 10.478 2.057 0.404 0.637 0.727 0.545 CB 1.323 12 residues pruned to eliminate duplicates M: 22 13.429 2.112 0.385 0.527 0.714 0.429 CB 1.366 14 residues pruned to eliminate duplicates N: 10 3.961 1.675 0.890 0.308 0.556 0.333 N 0.929 O: 9 10.751 2.100 0.680 0.693 0.750 0.125 CB 1.203 8 residues pruned to eliminate duplicates P: 8 6.495 2.380 0.179 0.823 1.000 0.571 CB 0.661 7 residues pruned to eliminate duplicates Q: 9 6.654 2.091 0.427 0.596 0.625 0.500 CB 1.151 8 residues pruned to eliminate duplicates R: 10 4.708 1.790 0.566 0.128 0.778 0.333 N 1.145 S: 9 9.545 2.329 0.122 0.740 0.875 0.625 CB 1.190 T: 7 14.030 2.134 0.544 0.652 1.000 0.667 CB 1.509 7 residues pruned to eliminate duplicates U: 7 4.783 1.882 0.386 0.272 0.833 0.333 CB 1.163 V: 9 9.290 1.827 0.255 0.732 1.000 0.875 N 1.162 W: 9 7.735 2.226 0.434 0.428 0.625 0.500 CB 1.477 X: 6 13.582 2.305 0.934 0.621 0.800 0.800 CB 1.520 Y: 6 10.914 2.214 0.257 0.546 1.000 0.400 CB 1.676 Z: 6 5.011 1.830 0.033 0.504 0.800 0.600 CB 1.476 Z: 11 5.550 1.669 0.422 0.391 0.700 0.200 CB 1.186 Z: 7 5.874 2.063 0.788 0.357 0.500 0.333 N 1.517 Z: 7 5.325 1.904 0.096 0.491 1.000 0.167 CB 1.052 7 residues pruned to eliminate duplicates Z: 8 4.788 1.599 0.639 0.411 0.857 0.429 CB 0.884 Z: 8 15.608 2.219 0.515 0.903 1.000 1.000 CB 1.251 10 residues pruned to eliminate duplicates Z: 7 5.595 1.917 -0.033 0.783 1.000 0.667 CB 0.961 Z: 11 3.090 1.495 0.234 0.292 0.800 0.500 CB 0.836 Z: 7 17.766 2.093 0.602 0.680 1.000 0.667 O 1.833 7 residues pruned to eliminate duplicates Z: 6 2.740 1.684 0.576 0.831 1.000 1.000 CB 0.347 Z: 6 12.993 1.975 0.408 0.700 1.000 0.800 CB 1.741 5 residues pruned to eliminate duplicates Z: 9 22.644 2.203 0.593 0.717 1.000 0.750 N 1.874 7 residues pruned to eliminate duplicates Z: 7 5.497 1.598 0.515 0.854 1.000 0.833 CB 0.685 Z: 7 2.510 1.740 0.885 0.231 0.333 0.167 O 1.282 6 1.417 1.750 -0.166 0.296 0.400 0.400 O 1.366 ? Z: 8 3.866 1.673 0.364 0.563 0.714 0.429 CB 0.843 Z: 7 5.110 1.679 -0.064 0.740 0.833 0.500 CB 1.285 Z: 6 4.079 1.720 0.390 0.554 0.800 0.600 CB 0.905 Z: 8 7.252 1.658 0.199 0.693 1.000 0.714 CB 1.155 Z: 6 5.287 2.070 0.421 0.494 0.600 0.600 CB 1.348 Z: 6 5.821 1.612 0.830 0.420 0.800 0.600 O 1.199 Z: 8 8.249 1.836 1.249 0.628 0.857 0.429 CB 0.781 8 residues pruned to eliminate duplicates Z: 11 11.436 1.801 0.563 0.748 0.900 0.800 CB 1.144 Z: 11 5.013 1.430 0.573 0.440 0.800 0.300 N 0.936 Z: 6 3.235 1.429 0.817 0.421 0.800 0.600 CB 0.756 Z: 6 3.991 1.832 0.537 0.465 0.600 0.400 CB 1.095 Z: 6 3.299 1.778 -0.239 0.480 0.800 0.600 CB 1.391 Z: 6 2.295 1.464 -0.049 0.473 1.000 0.600 CB 0.758 Z: 11 9.027 1.551 0.384 0.598 0.900 0.500 CB 1.346 Z: 10 5.834 1.804 0.233 0.432 0.667 0.333 CB 1.407 10 residues pruned to eliminate duplicates Z: 9 2.210 1.694 0.315 0.305 0.750 0.500 CB 0.581 Z: 8 2.344 1.647 0.410 0.215 0.429 0.286 O 1.245 Z: 8 11.677 2.199 0.227 0.830 1.000 0.857 CB 1.231 8 residues pruned to eliminate duplicates Z: 6 4.220 1.594 0.187 0.453 0.800 0.600 O 1.308 Z: 6 3.129 1.887 0.247 0.490 0.800 0.800 CB 0.751 Z: 16 16.460 2.094 0.546 0.644 0.800 0.467 CB 1.434 21 residues pruned to eliminate duplicates Z: 8 8.563 1.993 0.435 0.361 0.857 0.714 CB 1.534 8 residues pruned to eliminate duplicates Z: 6 6.047 1.860 0.347 0.629 0.800 0.600 CB 1.195 4 residues pruned to eliminate duplicates Z: 9 10.410 1.925 0.181 0.873 1.000 0.875 CB 1.179 Z: 11 19.316 2.131 0.420 0.697 1.000 0.900 O 1.686 11 residues pruned to eliminate duplicates Z: 8 6.002 1.839 -0.056 0.548 1.000 0.286 N 1.246 Z: 10 4.201 1.751 0.054 0.351 0.778 0.333 CB 1.147 10 residues pruned to eliminate duplicates Z: 8 6.968 1.622 0.324 0.763 1.000 0.714 CB 0.971 5 residues pruned to eliminate duplicates Z: 10 9.900 2.195 0.504 0.703 0.778 0.556 CB 1.069 10 residues pruned to eliminate duplicates Z: 6 3.877 1.651 0.353 0.450 1.000 0.400 CB 0.817 Z: 6 3.400 1.279 0.543 0.476 0.800 0.400 N 0.987 Z: 8 7.781 2.123 0.271 0.451 0.714 0.429 N 1.604 Z: 9 5.290 1.832 0.406 0.542 0.625 0.375 CB 1.116 Z: 8 12.556 1.779 0.400 0.848 1.000 0.714 O 1.413 Z: 9 18.820 2.173 0.480 0.669 1.000 0.500 N 1.770 9 residues pruned to eliminate duplicates Z: 9 14.596 2.132 0.438 0.837 1.000 0.750 CB 1.260 8 residues pruned to eliminate duplicates Z: 6 4.826 1.335 1.445 0.597 0.800 0.600 O 0.754 Z: 6 2.964 1.771 0.521 0.267 0.600 0.400 CB 1.070 Z: 11 16.343 1.951 0.546 0.704 1.000 0.800 CB 1.423 Z: 11 17.293 2.004 0.748 0.910 0.900 0.800 CB 1.230 11 residues pruned to eliminate duplicates Z: 8 10.653 1.990 0.582 0.467 0.857 0.429 N 1.543 Z: 9 6.895 1.716 0.251 0.833 0.875 0.875 N 0.974 Z: 9 5.229 1.641 0.280 0.326 0.750 0.625 CA 1.420 7 residues pruned to eliminate duplicates 6 1.865 1.634 0.180 0.290 0.600 0.400 CB 0.912 ? Z: 7 6.883 2.021 0.332 0.477 0.833 0.667 CB 1.282 6 residues pruned to eliminate duplicates Z: 11 9.677 1.692 0.609 0.567 0.900 0.700 CB 1.171 11 residues pruned to eliminate duplicates Z: 9 7.977 1.682 0.203 0.530 1.000 0.875 CB 1.353 Z: 7 2.707 1.580 0.372 0.534 0.833 0.667 CB 0.592 Z: 16 9.248 1.934 0.345 0.417 0.733 0.267 CB 1.365 16 residues pruned to eliminate duplicates Z: 6 9.005 1.912 0.579 0.524 1.000 0.800 CB 1.302 8 residues pruned to eliminate duplicates Z: 6 3.428 1.523 0.119 0.747 0.800 0.600 CB 0.902 Z: 6 7.651 1.923 0.506 0.382 0.800 0.400 N 1.675 6 1.679 1.530 0.122 0.271 0.600 0.200 CB 0.947 ? Z: 6 3.777 1.550 0.122 0.485 1.000 0.600 CB 0.985 Z: 10 5.326 1.679 0.261 0.347 0.778 0.222 N 1.272 Z: 6 4.142 1.705 0.372 0.295 0.800 0.800 N 1.245 Z: 7 2.931 1.685 0.167 0.302 0.667 0.667 CB 1.139 Z: 8 4.544 1.615 0.805 0.205 0.571 0.286 N 1.463 Z: 14 10.128 2.165 0.344 0.546 0.692 0.692 CB 1.334 14 residues pruned to eliminate duplicates Z: 9 8.762 1.901 0.387 0.597 0.750 0.500 CB 1.428 Z: 6 3.420 1.424 0.430 0.300 0.800 0.400 O 1.174 Z: 7 7.790 1.982 0.716 0.823 1.000 0.667 CB 0.707 Z: 6 5.176 1.477 0.642 0.786 1.000 0.800 CB 0.742 5 residues pruned to eliminate duplicates Z: 8 7.033 1.459 0.806 0.534 0.857 0.714 N 1.139 Z: 10 5.860 1.658 0.176 0.609 0.778 0.444 N 1.162 Z: 6 2.137 1.493 0.546 0.291 0.600 0.400 CB 0.872 Z: 9 4.319 1.640 0.393 0.367 0.625 0.500 CB 1.233 Z: 10 4.393 1.565 0.330 0.242 0.889 0.444 CB 1.067 Z: 6 3.764 1.852 0.148 0.478 0.800 0.600 CB 1.012 7 1.984 1.508 0.470 0.130 0.500 0.333 CB 1.159 ? Z: 8 8.052 1.857 0.502 0.461 0.857 0.571 N 1.325 Z: 6 6.659 1.961 0.391 0.411 0.800 0.600 CB 1.498 6 residues pruned to eliminate duplicates Z: 9 2.796 1.625 0.059 0.230 0.750 0.250 CB 1.050 Z: 8 3.805 1.591 0.231 0.458 0.714 0.571 CB 1.073 Z: 8 3.880 1.778 0.394 0.700 0.714 0.714 CB 0.691 7 residues pruned to eliminate duplicates Z: 8 2.571 1.741 0.072 0.403 0.857 0.571 CB 0.672 8 residues pruned to eliminate duplicates Z: 7 6.181 1.632 0.534 0.766 0.833 0.167 O 0.955 7 residues pruned to eliminate duplicates Z: 11 2.967 1.530 0.266 0.276 0.800 0.300 CB 0.780 10 residues pruned to eliminate duplicates Z: 9 2.108 1.687 0.300 0.331 0.750 0.500 CB 0.545 9 residues pruned to eliminate duplicates Z: 7 4.600 1.964 -0.114 0.550 0.667 0.667 CB 1.541 5 residues pruned to eliminate duplicates Z: 9 4.014 1.470 0.720 0.322 0.750 0.375 CB 0.911 Z: 10 4.168 1.900 0.389 0.432 0.556 0.444 CB 1.017 10 residues pruned to eliminate duplicates Z: 6 3.592 1.701 0.448 0.444 0.800 0.600 CB 0.864 Z: 14 8.952 1.715 0.499 0.419 0.769 0.385 CB 1.366 15 residues pruned to eliminate duplicates Z: 7 5.784 1.877 0.275 0.566 0.667 0.500 N 1.388 Z: 8 3.239 1.599 0.512 0.302 0.571 0.429 CB 1.105 Z: 10 5.251 1.946 0.303 0.389 0.667 0.333 CB 1.164 Z: 12 8.640 1.716 0.654 0.501 0.727 0.455 N 1.261 Z: 8 4.810 1.661 0.708 0.278 0.714 0.429 CB 1.152 Z: 8 4.223 1.636 0.270 0.398 0.857 0.286 O 0.999 Z: 6 2.052 1.437 0.249 0.254 0.600 0.400 CA 1.129 Z: 8 4.803 1.386 0.785 0.415 0.714 0.429 CB 1.123 10 1.795 1.519 0.188 0.128 0.444 0.222 N 1.188 ? 6 0.809 1.171 0.381 0.318 0.600 0.400 CB 0.456 ? Z: 7 4.050 1.831 0.603 0.086 0.833 0.333 N 1.154 Z: 8 7.365 1.773 0.376 0.475 0.857 0.429 CB 1.366 Z: 7 2.614 1.288 0.506 0.633 1.000 0.500 CB 0.486 Z: 7 6.086 1.403 0.954 0.512 0.833 0.500 O 1.075 Z: 8 3.409 1.282 0.399 0.437 0.857 0.143 N 0.895 Z: 7 2.285 1.659 0.060 0.083 0.667 0.333 N 1.364 7 residues pruned to eliminate duplicates 8 1.673 1.219 0.252 0.322 0.714 0.429 N 0.706 ? Z: 11 5.159 1.418 0.532 0.364 0.700 0.500 O 1.241 Z: 6 2.590 1.365 0.402 0.267 0.800 0.200 CB 0.987 Z: 7 2.328 1.447 0.304 0.248 0.667 0.333 O 1.010 Z: 6 2.314 1.352 0.357 0.391 0.600 0.400 N 1.055 Z: 7 2.835 1.543 0.811 0.260 0.500 0.333 CB 1.090 Z: 15 4.446 1.626 0.145 0.370 0.857 0.500 CB 0.856 12 residues pruned to eliminate duplicates Z: 11 3.791 1.515 0.117 0.468 0.800 0.200 N 0.915 12 residues pruned to eliminate duplicates Z: 6 5.399 1.508 0.249 0.680 1.000 0.600 CB 1.087 Z: 6 2.418 1.407 0.093 0.317 0.800 0.600 CB 1.077 Using tripeptides from previous cycle as seeds 6 1.903 1.167 0.264 0.255 0.800 0.400 N 0.955 ? Z: 6 2.300 1.323 0.581 0.297 0.800 0.200 O 0.771 Z: 6 3.190 1.129 0.555 0.367 1.000 0.400 CB 0.937 5 residues pruned to eliminate duplicates Z: 14 15.821 2.210 0.248 0.749 0.846 0.462 CB 1.506 22 residues pruned to eliminate duplicates Z: 11 11.598 2.175 0.236 0.606 0.800 0.400 N 1.541 11 residues pruned to eliminate duplicates Z: 11 11.627 2.404 0.203 0.639 0.700 0.700 CB 1.594 11 residues pruned to eliminate duplicates Z: 13 14.487 2.277 0.286 0.508 0.833 0.333 CB 1.701 17 residues pruned to eliminate duplicates Z: 9 17.244 2.461 0.175 0.753 1.000 0.750 CB 1.682 9 residues pruned to eliminate duplicates Z: 13 15.007 2.226 0.377 0.570 0.833 0.500 CB 1.585 9 residues pruned to eliminate duplicates Z: 13 14.556 2.196 0.340 0.635 0.917 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 13 11.690 2.318 0.334 0.636 0.583 0.333 CB 1.647 13 residues pruned to eliminate duplicates Z: 12 13.391 2.384 0.177 0.600 0.727 0.364 CB 1.798 12 residues pruned to eliminate duplicates Z: 9 9.982 2.165 0.251 0.739 0.750 0.375 CB 1.402 9 residues pruned to eliminate duplicates Z: 12 9.064 2.036 0.466 0.435 0.636 0.364 N 1.538 12 residues pruned to eliminate duplicates Z: 7 6.601 2.113 0.177 0.467 0.833 0.333 CB 1.345 7 residues pruned to eliminate duplicates Z: 10 6.448 1.899 0.387 0.192 0.889 0.222 CB 1.326 10 residues pruned to eliminate duplicates Z: 6 7.126 1.688 0.819 0.379 0.800 0.200 N 1.475 5 residues pruned to eliminate duplicates Z: 6 3.603 1.628 0.544 0.325 0.600 0.600 O 1.295 6 residues pruned to eliminate duplicates Z: 8 6.542 1.818 0.046 0.486 1.000 1.000 CB 1.319 8 residues pruned to eliminate duplicates Z: 8 7.931 1.812 0.258 0.496 1.000 1.000 CB 1.321 8 residues pruned to eliminate duplicates Z: 9 6.117 1.757 0.326 0.433 0.750 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 6 2.337 1.368 0.371 0.213 0.800 0.200 N 0.977 7 1.577 1.357 0.174 0.083 0.667 0.333 O 1.039 ? Z: 9 12.713 2.053 0.875 0.710 0.750 0.250 CB 1.287 6 residues pruned to eliminate duplicates Z: 9 5.996 1.812 0.130 0.631 0.875 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 7 5.458 1.964 0.278 0.600 0.667 0.500 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 18.594 2.076 0.743 0.807 1.000 0.750 CB 1.390 9 residues pruned to eliminate duplicates Z: 12 14.416 1.809 0.542 0.848 0.909 0.727 CB 1.271 12 residues pruned to eliminate duplicates Z: 7 9.852 2.174 0.181 0.701 0.833 0.667 CB 1.565 7 residues pruned to eliminate duplicates Z: 7 14.038 2.261 0.685 0.695 1.000 0.333 CB 1.258 7 residues pruned to eliminate duplicates Z: 9 10.464 2.006 0.461 0.535 0.875 0.375 CB 1.393 9 residues pruned to eliminate duplicates Z: 6 3.237 1.698 0.627 0.129 0.600 0.200 N 1.388 Z: 6 3.531 1.703 0.692 0.500 0.400 0.400 O 1.370 6 residues pruned to eliminate duplicates Z: 8 8.564 1.862 0.462 0.597 0.857 0.571 N 1.264 Z: 8 13.778 1.895 0.409 0.879 1.000 0.714 N 1.414 14 residues pruned to eliminate duplicates Z: 9 11.876 1.730 0.356 0.814 1.000 0.625 N 1.362 9 residues pruned to eliminate duplicates Z: 9 8.226 1.820 0.566 0.684 0.750 0.375 N 1.149 9 residues pruned to eliminate duplicates Z: 9 10.898 1.756 0.737 0.820 0.875 0.625 N 1.093 8 residues pruned to eliminate duplicates Z: 9 5.041 1.746 0.684 0.524 0.625 0.250 CB 0.947 Z: 7 6.899 1.749 0.237 0.407 1.000 0.167 N 1.436 Z: 6 8.946 2.082 0.346 0.777 1.000 0.600 N 1.118 6 residues pruned to eliminate duplicates Z: 7 7.185 1.910 0.342 0.637 0.833 0.667 N 1.208 7 residues pruned to eliminate duplicates Z: 7 7.224 1.903 0.347 0.693 0.833 0.500 CB 1.158 8 residues pruned to eliminate duplicates Z: 7 7.345 2.033 0.190 0.731 0.833 0.333 CB 1.209 6 residues pruned to eliminate duplicates Z: 11 7.572 1.702 0.488 0.734 0.800 0.400 CB 0.958 11 residues pruned to eliminate duplicates Z: 9 5.155 1.758 0.169 0.626 0.750 0.250 N 1.050 9 residues pruned to eliminate duplicates Z: 9 5.765 1.810 0.294 0.513 0.750 0.250 N 1.146 9 residues pruned to eliminate duplicates Z: 9 7.525 2.077 0.213 0.506 0.750 0.375 N 1.399 9 residues pruned to eliminate duplicates Z: 11 7.527 2.038 0.204 0.442 0.700 0.400 N 1.470 11 residues pruned to eliminate duplicates Z: 9 10.692 2.164 0.269 0.607 0.875 0.750 N 1.421 9 residues pruned to eliminate duplicates Z: 11 10.184 1.882 0.631 0.512 0.800 0.500 N 1.296 11 residues pruned to eliminate duplicates Z: 12 9.176 1.956 0.359 0.462 0.727 0.455 N 1.488 12 residues pruned to eliminate duplicates Z: 9 12.122 2.135 0.340 0.679 0.875 0.625 N 1.452 9 residues pruned to eliminate duplicates Z: 12 6.843 1.935 0.348 0.437 0.636 0.545 N 1.326 12 residues pruned to eliminate duplicates Z: 10 8.407 1.985 0.466 0.517 0.778 0.667 CB 1.218 10 residues pruned to eliminate duplicates Z: 15 21.217 2.130 0.604 0.668 0.929 0.571 CB 1.530 15 residues pruned to eliminate duplicates Z: 13 21.984 2.250 0.723 0.678 0.833 0.583 CB 1.669 13 residues pruned to eliminate duplicates Z: 6 4.614 1.751 0.539 0.178 0.800 0.600 N 1.411 Z: 6 5.338 1.678 0.358 0.426 0.800 0.600 O 1.414 6 residues pruned to eliminate duplicates Z: 14 18.510 2.186 0.320 0.664 0.923 0.462 CB 1.656 20 residues pruned to eliminate duplicates Z: 12 22.826 2.342 0.624 0.749 1.000 0.727 CB 1.449 14 residues pruned to eliminate duplicates Z: 10 13.103 2.044 0.445 0.721 0.889 0.444 CB 1.362 Z: 6 12.902 2.219 0.563 0.706 1.000 0.400 CB 1.379 6 residues pruned to eliminate duplicates Z: 7 12.928 2.123 0.913 0.610 0.833 0.667 CB 1.405 7 residues pruned to eliminate duplicates Z: 8 11.851 2.086 0.663 0.651 0.857 0.429 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 17.948 2.110 0.803 0.779 1.000 0.500 CB 1.506 8 residues pruned to eliminate duplicates Z: 7 12.246 2.154 0.591 0.717 0.833 0.500 CB 1.438 7 residues pruned to eliminate duplicates Z: 8 10.358 2.285 0.606 0.455 0.714 0.143 CB 1.564 7 residues pruned to eliminate duplicates Z: 10 17.247 2.004 0.595 0.767 1.000 0.556 CB 1.419 30 residues pruned to eliminate duplicates Z: 10 16.016 1.994 0.544 0.746 0.889 0.667 CB 1.566 10 residues pruned to eliminate duplicates Z: 10 24.981 2.135 0.816 0.719 1.000 0.556 N 1.762 24 residues pruned to eliminate duplicates Z: 10 14.278 1.922 0.526 0.769 1.000 0.333 N 1.279 10 residues pruned to eliminate duplicates Z: 11 17.406 2.098 0.538 0.651 0.900 0.800 N 1.646 11 residues pruned to eliminate duplicates Z: 11 14.755 2.001 0.516 0.703 1.000 0.700 CB 1.278 11 residues pruned to eliminate duplicates Z: 9 13.673 2.087 0.473 0.515 1.000 0.500 N 1.550 9 residues pruned to eliminate duplicates Z: 11 16.994 2.075 0.632 0.649 0.900 0.700 CB 1.535 11 residues pruned to eliminate duplicates Z: 12 13.217 1.731 0.566 0.688 0.909 0.364 CB 1.362 7 residues pruned to eliminate duplicates Z: 12 11.304 1.692 0.408 0.737 0.909 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 13 9.550 1.682 0.433 0.568 0.917 0.250 CB 1.169 13 residues pruned to eliminate duplicates Z: 7 9.133 1.939 0.393 0.457 1.000 0.167 CB 1.442 7 residues pruned to eliminate duplicates Z: 7 7.255 1.845 0.718 0.482 0.667 0.500 CB 1.428 7 residues pruned to eliminate duplicates Z: 8 11.257 1.929 0.483 0.536 1.000 0.286 O 1.436 8 residues pruned to eliminate duplicates Z: 9 6.225 1.779 0.109 0.515 0.875 0.125 CB 1.256 9 residues pruned to eliminate duplicates Z: 18 7.433 1.746 0.271 0.297 0.765 0.235 CB 1.333 14 residues pruned to eliminate duplicates Z: 7 12.604 1.940 0.622 0.634 1.000 0.167 N 1.442 7 residues pruned to eliminate duplicates Z: 13 5.433 1.628 0.463 0.464 0.667 0.250 CB 1.025 13 residues pruned to eliminate duplicates Z: 11 19.236 2.117 0.604 0.540 1.000 0.500 CB 1.722 12 residues pruned to eliminate duplicates Z: 7 7.697 2.115 0.161 0.650 0.833 0.500 O 1.335 7 residues pruned to eliminate duplicates Z: 12 12.735 1.950 0.527 0.501 0.909 0.545 CB 1.417 12 residues pruned to eliminate duplicates Z: 13 13.046 1.959 0.529 0.463 0.833 0.417 CB 1.567 12 residues pruned to eliminate duplicates Z: 10 17.394 2.076 0.705 0.672 0.889 0.556 O 1.573 10 residues pruned to eliminate duplicates Z: 8 5.466 2.005 0.303 0.421 0.571 0.143 N 1.502 8 residues pruned to eliminate duplicates Z: 15 13.088 1.912 0.580 0.418 0.857 0.214 CB 1.471 15 residues pruned to eliminate duplicates Z: 15 10.700 1.880 0.510 0.403 0.714 0.214 CB 1.561 13 residues pruned to eliminate duplicates Z: 10 8.195 1.550 0.960 0.385 0.778 0.222 N 1.305 10 residues pruned to eliminate duplicates Z: 7 2.573 1.432 0.267 0.225 1.000 0.333 CB 0.799 7 residues pruned to eliminate duplicates Z: 7 3.158 1.738 0.505 0.294 0.667 0.500 CB 0.931 7 residues pruned to eliminate duplicates Z: 16 3.482 1.763 0.199 0.242 0.533 0.333 CB 1.076 16 residues pruned to eliminate duplicates Z: 14 3.851 1.752 0.198 0.246 0.692 0.385 CB 0.985 14 residues pruned to eliminate duplicates Z: 6 2.292 1.614 0.084 0.393 0.800 0.200 N 0.820 Z: 10 6.709 1.493 0.508 0.459 0.889 0.333 O 1.165 9 residues pruned to eliminate duplicates Z: 9 5.666 1.516 0.433 0.420 0.875 0.250 CB 1.146 9 residues pruned to eliminate duplicates Z: 7 8.734 1.618 0.662 0.643 0.833 0.333 CB 1.392 7 residues pruned to eliminate duplicates Z: 10 6.994 1.572 0.135 0.712 0.889 0.444 O 1.213 10 residues pruned to eliminate duplicates Z: 8 3.777 1.836 0.205 0.360 0.714 0.286 CB 1.050 7 residues pruned to eliminate duplicates Z: 12 15.566 2.025 0.670 0.721 0.909 0.636 CB 1.251 12 residues pruned to eliminate duplicates Z: 11 18.441 2.305 0.460 0.654 1.000 0.700 CB 1.501 11 residues pruned to eliminate duplicates Z: 14 14.770 2.069 0.401 0.588 0.846 0.538 CB 1.535 11 residues pruned to eliminate duplicates Z: 11 13.762 2.161 0.770 0.719 0.800 0.400 CB 1.166 11 residues pruned to eliminate duplicates Z: 12 17.012 2.183 0.630 0.672 1.000 0.727 CB 1.230 12 residues pruned to eliminate duplicates Z: 14 13.458 2.128 0.460 0.525 0.846 0.462 CB 1.385 14 residues pruned to eliminate duplicates Z: 11 16.633 2.256 0.917 0.625 0.900 0.600 CB 1.201 13 residues pruned to eliminate duplicates Z: 12 14.689 1.996 0.627 0.752 1.000 0.545 CB 1.089 12 residues pruned to eliminate duplicates Z: 12 14.468 2.152 0.679 0.623 0.909 0.727 CB 1.183 12 residues pruned to eliminate duplicates Z: 11 14.570 2.075 0.466 0.504 0.900 0.700 O 1.677 11 residues pruned to eliminate duplicates Z: 12 10.276 1.999 0.507 0.430 0.818 0.364 CB 1.352 12 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 6 E: 6 F: 15 G: 8 H: 9 I: 6 J: 11 K: 9 L: 8 M: 9 N: 12 O: 7 P: 11 Q: 25 R: 13 S: 12 T: 12 CC for partial structure against native data = 14.35 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.539, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.614, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.657, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.650, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.648, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.643, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.639, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2774 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 608 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.298 2.186 0.501 0.820 0.900 0.400 CB 0.836 B: 11 8.338 2.069 -0.073 0.669 0.900 0.700 CB 1.307 C: 6 10.898 2.230 0.769 0.604 0.800 0.600 N 1.398 D: 9 25.163 2.427 0.601 0.741 1.000 0.625 N 1.845 11 residues pruned to eliminate duplicates E: 14 18.374 2.245 0.414 0.646 0.769 0.538 CB 1.821 F: 12 17.567 2.365 0.278 0.700 0.909 0.455 CB 1.606 12 residues pruned to eliminate duplicates G: 13 13.272 2.093 0.286 0.711 0.833 0.667 CB 1.410 13 residues pruned to eliminate duplicates H: 14 17.496 2.193 0.373 0.752 0.923 0.462 CB 1.395 14 residues pruned to eliminate duplicates I: 9 7.212 2.008 1.391 0.737 1.000 0.500 CB 0.429 J: 6 3.927 1.835 0.413 0.302 0.600 0.400 N 1.408 K: 6 7.727 2.179 0.142 0.846 0.800 0.800 CB 1.290 L: 11 8.586 2.249 0.094 0.536 0.700 0.500 CB 1.521 11 residues pruned to eliminate duplicates M: 14 12.869 2.172 0.084 0.590 0.846 0.538 CB 1.644 14 residues pruned to eliminate duplicates N: 11 13.970 2.398 0.170 0.694 0.900 0.500 CB 1.466 11 residues pruned to eliminate duplicates O: 10 10.705 2.039 0.005 0.717 1.000 0.444 CB 1.431 P: 9 13.038 2.120 0.690 0.598 0.875 0.500 CB 1.339 9 residues pruned to eliminate duplicates Q: 9 3.862 1.918 0.393 0.462 0.625 0.375 CB 0.850 R: 16 13.662 2.114 0.231 0.604 0.800 0.600 CB 1.533 14 residues pruned to eliminate duplicates S: 13 17.884 2.311 0.409 0.604 0.833 0.667 CB 1.724 14 residues pruned to eliminate duplicates T: 7 16.503 1.975 0.846 0.829 1.000 0.833 N 1.390 U: 6 11.378 2.361 0.717 0.779 0.800 0.600 CB 1.227 7 residues pruned to eliminate duplicates V: 6 7.068 2.513 0.329 0.826 1.000 1.000 CB 0.714 6 residues pruned to eliminate duplicates 8 1.729 1.693 -0.116 0.340 0.571 0.286 CB 0.910 ? W: 7 9.381 2.087 0.841 0.409 0.833 0.500 CB 1.316 X: 7 6.658 2.065 -0.105 0.783 0.833 0.833 N 1.376 Y: 10 15.931 2.088 0.552 0.640 0.889 0.556 O 1.617 Z: 9 11.147 1.614 0.902 0.806 1.000 0.750 CB 0.983 Z: 11 18.986 2.374 0.389 0.503 1.000 0.500 CB 1.816 10 residues pruned to eliminate duplicates Z: 7 5.251 1.602 0.531 0.500 0.833 0.667 O 1.049 Z: 9 11.296 1.832 0.422 0.819 0.875 0.750 CB 1.328 Z: 11 9.080 1.882 0.151 0.810 0.900 0.600 CB 1.124 9 residues pruned to eliminate duplicates Z: 16 10.019 1.910 0.356 0.501 0.800 0.467 CB 1.248 Z: 12 18.458 1.933 0.678 0.667 0.909 0.727 CB 1.617 Z: 13 6.564 1.690 0.298 0.539 0.833 0.250 CB 0.997 13 residues pruned to eliminate duplicates Z: 6 11.077 1.884 0.684 0.795 0.800 0.600 N 1.508 6 residues pruned to eliminate duplicates Z: 8 8.935 2.406 0.230 0.372 0.714 0.286 CB 1.831 8 residues pruned to eliminate duplicates Z: 11 6.178 1.791 0.451 0.239 0.700 0.500 CB 1.454 Z: 7 7.442 1.748 0.147 0.648 1.000 0.833 CB 1.321 Z: 8 6.713 2.024 0.183 0.635 0.857 0.286 CB 1.090 Z: 7 5.718 1.707 0.867 0.621 0.667 0.667 CB 0.980 Z: 8 4.827 2.008 0.664 0.354 0.429 0.286 CB 1.492 Z: 7 4.119 1.500 0.278 0.552 0.833 0.667 CB 1.001 Z: 11 12.151 1.810 0.310 0.804 0.900 0.800 CB 1.381 10 residues pruned to eliminate duplicates Z: 7 2.444 1.242 0.735 0.238 0.667 0.667 N 0.941 Z: 7 4.047 1.732 0.323 0.234 0.667 0.333 N 1.474 Z: 9 5.247 1.768 0.179 0.358 0.750 0.375 CB 1.382 7 residues pruned to eliminate duplicates Z: 11 14.450 1.750 0.474 0.802 0.900 0.700 O 1.511 11 residues pruned to eliminate duplicates Z: 9 7.568 1.583 0.536 0.515 0.875 0.500 CB 1.239 Z: 13 11.919 1.627 0.763 0.699 0.833 0.583 CB 1.200 Z: 10 8.329 2.192 0.504 0.753 0.667 0.667 CB 1.007 10 residues pruned to eliminate duplicates Z: 7 5.361 1.699 0.814 0.365 0.667 0.500 CB 1.232 Z: 12 11.952 1.779 0.426 0.564 0.909 0.364 N 1.467 Z: 11 10.401 1.698 0.624 0.646 0.800 0.700 CB 1.301 11 residues pruned to eliminate duplicates Z: 6 6.973 1.951 0.496 0.513 0.800 0.600 CB 1.319 Z: 6 10.763 2.303 0.572 0.543 0.800 0.200 CB 1.594 Z: 6 7.888 2.099 0.731 0.797 0.800 0.600 CB 0.936 Z: 11 12.904 1.710 0.596 0.771 0.900 0.700 N 1.307 10 residues pruned to eliminate duplicates Z: 7 8.608 1.990 0.704 0.518 0.667 0.667 CB 1.527 13 residues pruned to eliminate duplicates Z: 11 10.061 2.255 0.143 0.643 0.900 0.700 CB 1.200 Z: 13 13.344 2.075 0.633 0.499 0.833 0.417 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 4.350 1.963 0.196 0.326 0.800 0.400 CB 1.254 Z: 10 5.437 1.672 0.126 0.583 0.778 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 8 8.865 1.593 0.492 0.578 1.000 0.714 CB 1.308 Z: 7 11.840 1.807 0.382 0.783 1.000 0.333 CB 1.509 Z: 11 6.772 1.860 0.483 0.351 0.800 0.200 CB 1.140 Z: 6 3.005 1.137 0.862 0.412 1.000 0.600 CB 0.695 Z: 9 2.157 1.417 0.160 0.303 0.625 0.125 CB 0.924 Z: 7 7.088 2.246 0.634 0.635 0.667 0.500 CB 1.042 6 residues pruned to eliminate duplicates Z: 9 6.363 1.702 0.331 0.470 1.000 0.875 CB 1.024 Z: 9 9.460 2.013 0.111 0.667 1.000 0.500 CB 1.282 16 residues pruned to eliminate duplicates Z: 10 10.645 1.768 0.596 0.625 0.889 0.667 CB 1.258 10 residues pruned to eliminate duplicates Z: 10 13.788 1.867 0.491 0.857 0.889 0.889 CB 1.369 10 residues pruned to eliminate duplicates Z: 8 4.563 1.713 0.037 0.494 0.857 0.714 CB 1.140 Z: 7 7.068 1.889 0.508 0.549 0.833 0.833 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 3.766 1.762 0.188 0.440 0.600 0.600 CB 1.426 Z: 10 17.933 1.979 0.646 0.814 0.889 0.667 N 1.571 10 residues pruned to eliminate duplicates Z: 7 5.967 2.060 0.131 0.663 0.667 0.667 CB 1.348 8 residues pruned to eliminate duplicates Z: 7 6.874 1.809 0.439 0.649 0.667 0.333 N 1.407 7 residues pruned to eliminate duplicates Z: 9 3.195 1.365 0.428 0.326 0.875 0.375 CB 0.802 5 residues pruned to eliminate duplicates Z: 7 5.682 1.759 0.373 0.608 0.833 0.667 CB 1.040 Z: 7 4.024 1.773 0.057 0.569 0.833 0.500 CB 0.984 9 residues pruned to eliminate duplicates Z: 6 4.640 1.614 0.655 0.585 0.800 0.600 CB 0.895 Z: 7 3.773 1.771 0.580 0.235 0.500 0.333 CB 1.497 Z: 8 10.666 1.796 0.271 0.879 1.000 0.857 CB 1.281 10 residues pruned to eliminate duplicates Z: 8 7.014 1.944 0.462 0.521 0.857 0.571 N 1.067 7 residues pruned to eliminate duplicates Z: 6 2.714 1.476 0.920 0.297 0.600 0.600 CB 0.896 Z: 16 11.878 1.946 0.489 0.492 0.933 0.400 CB 1.143 14 residues pruned to eliminate duplicates Z: 8 7.864 2.265 0.385 0.453 0.714 0.429 CB 1.392 Z: 6 3.159 1.800 0.352 0.175 0.600 0.200 CB 1.434 6 1.873 1.364 0.433 0.337 0.600 0.400 N 0.853 ? Z: 7 3.929 1.600 0.228 0.404 0.667 0.500 CB 1.355 Z: 8 5.961 1.606 0.418 0.437 0.857 0.571 CB 1.232 Z: 7 2.109 1.555 0.136 0.281 0.667 0.167 CB 0.936 Z: 8 4.825 1.896 0.215 0.233 0.714 0.429 CB 1.514 Z: 6 2.493 1.509 0.251 0.503 0.800 0.600 CB 0.735 Z: 9 7.356 1.709 0.331 0.619 0.875 0.750 N 1.168 7 residues pruned to eliminate duplicates Z: 6 4.525 2.132 0.629 0.824 1.000 1.000 CB 0.440 6 residues pruned to eliminate duplicates Z: 9 4.234 1.813 0.657 0.200 0.625 0.375 CB 1.140 9 residues pruned to eliminate duplicates 6 1.447 1.727 -0.437 0.535 0.800 0.800 N 0.804 ? Z: 10 2.655 1.608 0.299 0.210 0.778 0.333 CB 0.767 Z: 11 5.813 1.653 0.167 0.433 0.800 0.400 CB 1.277 11 residues pruned to eliminate duplicates Z: 9 4.154 1.601 1.054 0.198 0.625 0.375 CB 1.024 Z: 8 10.195 2.100 0.574 0.799 0.714 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 2.766 1.471 0.523 0.327 0.833 0.833 CB 0.731 Z: 10 2.739 1.423 0.662 0.249 0.667 0.333 CB 0.773 Z: 6 4.627 1.840 1.083 0.300 0.600 0.400 O 1.125 Z: 7 2.782 1.536 0.323 0.596 0.833 0.500 N 0.612 Z: 6 2.525 1.427 0.272 0.441 1.000 0.600 CB 0.661 Z: 12 6.230 1.974 0.498 0.205 0.636 0.364 CB 1.416 6 1.860 1.341 0.416 0.294 0.800 0.400 CB 0.689 ? Z: 8 4.972 1.991 0.427 0.071 0.857 0.286 O 1.350 Z: 11 4.222 1.591 0.520 0.321 0.600 0.300 CB 1.121 Z: 7 3.595 1.358 0.901 0.304 0.833 0.333 CB 0.849 Z: 12 7.884 1.860 0.437 0.289 0.727 0.182 CB 1.550 12 residues pruned to eliminate duplicates Z: 16 4.497 1.720 0.341 0.237 0.800 0.267 CB 0.854 12 residues pruned to eliminate duplicates Z: 12 21.538 1.954 0.874 0.584 1.000 0.727 CB 1.636 13 residues pruned to eliminate duplicates Z: 9 5.457 1.684 0.289 0.401 0.875 0.375 CB 1.128 Z: 7 4.138 1.546 0.990 0.654 0.500 0.500 CB 0.951 Z: 25 20.353 2.110 0.424 0.638 0.833 0.708 CB 1.459 26 residues pruned to eliminate duplicates Z: 10 3.556 1.562 0.627 0.312 0.778 0.222 CB 0.738 Z: 7 8.319 2.040 0.528 0.452 0.833 0.333 CB 1.374 6 residues pruned to eliminate duplicates Z: 7 5.864 1.996 0.316 0.495 0.667 0.333 CB 1.375 7 residues pruned to eliminate duplicates Z: 7 2.383 1.573 0.316 0.189 0.833 0.500 CB 0.818 Z: 6 2.507 1.359 0.702 0.289 0.600 0.200 CA 1.025 Z: 11 7.243 1.909 0.623 0.307 0.700 0.300 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 6.780 1.656 0.779 0.342 0.714 0.571 O 1.446 8 residues pruned to eliminate duplicates Z: 10 9.407 1.952 0.368 0.460 0.778 0.778 N 1.572 10 residues pruned to eliminate duplicates Z: 6 6.902 1.775 0.343 0.774 1.000 0.600 O 1.017 Z: 6 2.235 2.015 0.589 0.139 0.600 0.200 N 0.814 6 1.477 1.768 -0.163 0.298 0.800 0.600 CB 0.700 ? 6 1.452 1.342 0.561 0.291 0.600 0.400 CB 0.653 ? Z: 10 4.866 1.646 0.511 0.309 0.667 0.556 CB 1.210 Z: 9 7.170 1.813 0.303 0.707 0.875 0.375 CB 1.016 9 residues pruned to eliminate duplicates Z: 7 5.583 1.555 0.597 0.583 0.667 0.500 CB 1.272 7 1.945 1.090 0.572 0.121 0.833 0.333 CA 0.896 ? Z: 6 3.492 1.627 0.818 0.479 0.800 0.600 CB 0.674 6 1.675 1.525 0.284 0.100 0.800 0.200 CB 0.797 ? Z: 9 3.996 1.379 0.537 0.293 0.750 0.250 CB 1.121 Z: 6 3.367 1.509 0.705 0.418 0.600 0.400 CB 1.063 Z: 10 2.881 1.595 0.376 0.256 0.556 0.111 CB 1.041 Z: 6 5.099 1.676 0.284 0.631 1.000 0.800 CB 0.937 6 residues pruned to eliminate duplicates Z: 17 10.973 1.818 0.767 0.356 0.750 0.312 CB 1.330 24 residues pruned to eliminate duplicates Z: 10 3.391 1.627 0.159 0.235 0.778 0.444 CB 1.049 Z: 10 9.170 1.878 0.628 0.391 0.778 0.222 CB 1.443 Using tripeptides from previous cycle as seeds Z: 6 2.489 1.181 0.118 0.429 1.000 1.000 O 0.907 4 residues pruned to eliminate duplicates Z: 10 5.385 1.676 0.265 0.379 0.778 0.667 CB 1.239 10 residues pruned to eliminate duplicates Z: 9 5.805 1.700 0.211 0.449 0.875 0.625 CB 1.201 10 residues pruned to eliminate duplicates Z: 9 4.790 1.705 0.170 0.434 0.750 0.500 CB 1.212 9 residues pruned to eliminate duplicates Z: 9 5.017 1.617 0.403 0.296 0.750 0.375 N 1.309 8 residues pruned to eliminate duplicates Z: 11 17.111 2.464 0.245 0.644 0.900 0.500 CB 1.713 17 residues pruned to eliminate duplicates Z: 11 18.000 2.445 0.224 0.778 0.900 0.400 CB 1.653 11 residues pruned to eliminate duplicates Z: 10 16.017 2.434 0.212 0.665 0.889 0.556 CB 1.747 10 residues pruned to eliminate duplicates Z: 14 10.180 2.043 0.228 0.261 0.923 0.538 CB 1.602 14 residues pruned to eliminate duplicates Z: 13 12.037 2.273 0.346 0.405 0.750 0.417 CB 1.674 13 residues pruned to eliminate duplicates Z: 13 14.533 2.327 0.284 0.699 0.750 0.583 CB 1.562 13 residues pruned to eliminate duplicates Z: 8 8.447 2.243 0.380 0.643 0.714 0.429 CB 1.263 19 residues pruned to eliminate duplicates Z: 13 12.014 2.322 0.145 0.523 0.833 0.417 CB 1.530 13 residues pruned to eliminate duplicates Z: 11 15.601 2.370 0.427 0.686 0.800 0.500 CB 1.538 16 residues pruned to eliminate duplicates Z: 8 11.577 2.291 0.412 0.647 0.857 0.571 CB 1.375 6 residues pruned to eliminate duplicates Z: 13 13.025 2.322 0.347 0.548 0.750 0.417 CB 1.529 13 residues pruned to eliminate duplicates Z: 14 14.066 2.197 0.448 0.583 0.769 0.538 CB 1.472 13 residues pruned to eliminate duplicates Z: 8 3.825 1.678 0.194 0.352 0.857 0.143 CB 0.988 8 residues pruned to eliminate duplicates Z: 7 6.765 2.032 0.047 0.373 1.000 0.333 CB 1.486 7 residues pruned to eliminate duplicates Z: 10 3.939 1.770 0.270 0.305 0.556 0.222 CB 1.307 10 residues pruned to eliminate duplicates Z: 7 8.503 1.993 0.546 0.551 0.833 0.167 CB 1.286 7 residues pruned to eliminate duplicates Z: 11 5.487 1.640 0.326 0.208 0.900 0.300 CB 1.252 12 residues pruned to eliminate duplicates Z: 6 5.510 1.516 0.547 0.369 1.000 0.600 N 1.209 6 residues pruned to eliminate duplicates Z: 10 4.613 1.719 0.146 0.286 0.778 0.444 CB 1.277 10 residues pruned to eliminate duplicates Z: 7 8.626 1.923 0.237 0.585 1.000 0.667 CB 1.365 7 residues pruned to eliminate duplicates Z: 9 6.795 1.818 0.159 0.469 0.875 0.750 CB 1.345 8 residues pruned to eliminate duplicates Z: 6 2.330 1.601 0.213 0.295 1.000 0.200 CB 0.675 Z: 9 12.867 2.153 0.594 0.782 0.750 0.625 CB 1.379 6 residues pruned to eliminate duplicates Z: 10 9.430 2.092 0.402 0.744 0.667 0.556 CB 1.293 10 residues pruned to eliminate duplicates Z: 9 8.257 2.089 0.580 0.647 0.750 0.625 CB 1.028 9 residues pruned to eliminate duplicates Z: 7 12.040 2.209 1.059 0.638 0.833 0.667 CB 1.139 10 residues pruned to eliminate duplicates Z: 10 17.321 2.199 0.451 0.830 1.000 0.556 CB 1.361 7 residues pruned to eliminate duplicates Z: 11 14.627 1.999 0.439 0.801 1.000 0.700 CB 1.236 9 residues pruned to eliminate duplicates Z: 8 12.392 2.252 0.495 0.842 0.714 0.429 CB 1.452 8 residues pruned to eliminate duplicates Z: 6 13.191 2.244 0.972 0.712 1.000 0.600 CB 1.100 6 residues pruned to eliminate duplicates Z: 9 13.410 1.827 0.463 0.817 0.875 0.625 N 1.539 7 residues pruned to eliminate duplicates Z: 10 14.403 1.728 0.480 0.853 1.000 0.667 CB 1.387 10 residues pruned to eliminate duplicates Z: 7 13.895 2.082 0.277 0.842 1.000 0.833 CB 1.589 7 residues pruned to eliminate duplicates Z: 7 6.872 1.831 0.273 0.703 0.833 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 9.964 1.944 0.318 0.564 1.000 0.667 N 1.493 7 residues pruned to eliminate duplicates Z: 9 7.696 1.812 0.543 0.632 0.625 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 6.497 1.720 0.475 0.403 0.857 0.286 CB 1.252 6 residues pruned to eliminate duplicates Z: 9 7.992 1.664 0.486 0.731 0.875 0.625 CB 1.061 8 residues pruned to eliminate duplicates Z: 9 8.166 1.768 0.642 0.667 0.750 0.500 CB 1.136 10 residues pruned to eliminate duplicates Z: 6 10.853 2.186 0.561 0.703 0.800 0.400 CB 1.478 6 residues pruned to eliminate duplicates Z: 6 8.246 1.987 0.399 0.661 1.000 0.400 CB 1.142 6 residues pruned to eliminate duplicates Z: 9 5.894 2.010 0.223 0.425 0.750 0.375 CB 1.222 7 residues pruned to eliminate duplicates Z: 7 9.153 2.228 0.109 0.751 0.833 0.500 CB 1.451 8 residues pruned to eliminate duplicates Z: 10 12.188 2.091 0.200 0.623 1.000 0.778 CB 1.441 8 residues pruned to eliminate duplicates Z: 8 11.657 2.197 0.059 0.750 1.000 0.571 CB 1.515 8 residues pruned to eliminate duplicates Z: 10 8.664 2.021 0.166 0.590 0.778 0.556 CB 1.445 10 residues pruned to eliminate duplicates Z: 12 7.176 1.888 0.161 0.517 0.818 0.545 CB 1.187 12 residues pruned to eliminate duplicates Z: 11 8.874 1.952 0.187 0.589 0.900 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 9 6.332 2.015 0.337 0.416 0.750 0.500 N 1.209 9 residues pruned to eliminate duplicates Z: 8 8.930 2.104 0.274 0.630 0.857 0.571 N 1.299 8 residues pruned to eliminate duplicates Z: 14 15.031 2.184 0.525 0.533 0.692 0.462 CB 1.750 15 residues pruned to eliminate duplicates Z: 6 8.556 1.826 0.868 0.229 1.000 0.600 CB 1.540 6 residues pruned to eliminate duplicates Z: 14 23.131 2.271 0.435 0.763 1.000 0.538 CB 1.559 14 residues pruned to eliminate duplicates Z: 6 6.377 2.034 0.587 0.406 0.800 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 12 22.544 2.431 0.605 0.673 0.818 0.545 CB 1.817 12 residues pruned to eliminate duplicates Z: 13 20.877 2.353 0.312 0.772 0.917 0.583 CB 1.676 14 residues pruned to eliminate duplicates Z: 7 4.374 1.741 0.122 0.367 1.000 0.000 CB 1.054 7 residues pruned to eliminate duplicates Z: 7 5.610 2.160 0.784 0.369 0.500 0.333 CB 1.368 7 residues pruned to eliminate duplicates Z: 7 11.578 1.917 0.743 0.558 0.833 0.333 CB 1.605 7 residues pruned to eliminate duplicates Z: 8 12.380 1.952 0.864 0.624 0.714 0.286 CB 1.603 12 residues pruned to eliminate duplicates Z: 7 10.134 2.290 0.377 0.687 0.833 0.500 CB 1.326 6 residues pruned to eliminate duplicates Z: 7 11.556 2.232 0.483 0.630 0.833 0.167 CB 1.514 8 residues pruned to eliminate duplicates Z: 9 18.141 2.032 0.849 0.655 1.000 0.625 N 1.478 10 residues pruned to eliminate duplicates Z: 9 21.086 1.985 0.620 0.845 1.000 1.000 O 1.723 9 residues pruned to eliminate duplicates Z: 11 23.090 2.128 0.648 0.631 1.000 0.500 N 1.841 11 residues pruned to eliminate duplicates Z: 11 21.405 2.180 0.638 0.662 0.900 0.600 CB 1.813 11 residues pruned to eliminate duplicates Z: 13 14.201 1.941 0.695 0.550 0.833 0.667 CB 1.423 13 residues pruned to eliminate duplicates Z: 11 20.507 2.170 0.611 0.687 0.900 0.800 N 1.736 11 residues pruned to eliminate duplicates Z: 13 15.552 1.876 0.703 0.595 0.917 0.667 N 1.400 13 residues pruned to eliminate duplicates Z: 13 16.508 1.892 0.670 0.601 0.917 0.667 N 1.495 13 residues pruned to eliminate duplicates Z: 12 14.438 2.014 0.511 0.620 0.818 0.636 N 1.560 12 residues pruned to eliminate duplicates Z: 9 7.154 1.692 0.658 0.467 0.875 0.250 CB 1.066 9 residues pruned to eliminate duplicates Z: 22 11.262 1.861 0.338 0.389 0.810 0.476 CB 1.372 19 residues pruned to eliminate duplicates Z: 12 16.843 1.828 0.612 0.715 0.909 0.818 O 1.560 12 residues pruned to eliminate duplicates Z: 12 9.623 1.903 0.284 0.456 0.818 0.455 CB 1.518 12 residues pruned to eliminate duplicates Z: 13 9.028 1.873 0.299 0.404 0.833 0.417 CB 1.421 13 residues pruned to eliminate duplicates Z: 12 10.456 1.967 0.376 0.460 0.727 0.455 CB 1.668 12 residues pruned to eliminate duplicates Z: 12 8.013 1.856 0.340 0.387 0.727 0.364 N 1.507 12 residues pruned to eliminate duplicates Z: 11 2.280 1.699 0.454 0.074 0.500 0.200 CB 1.017 11 residues pruned to eliminate duplicates Z: 13 9.112 1.814 0.466 0.504 0.667 0.500 CB 1.478 13 residues pruned to eliminate duplicates Z: 12 10.224 1.948 0.651 0.439 0.636 0.182 N 1.604 12 residues pruned to eliminate duplicates Z: 10 10.298 2.002 0.799 0.462 0.667 0.333 N 1.487 10 residues pruned to eliminate duplicates 11 1.843 1.766 0.203 0.050 0.400 0.100 CB 1.247 ? Z: 14 3.996 1.880 0.105 0.182 0.615 0.308 CB 1.271 14 residues pruned to eliminate duplicates Z: 16 4.602 1.739 0.415 0.110 0.600 0.200 CB 1.320 16 residues pruned to eliminate duplicates Z: 9 5.165 1.949 0.163 0.341 0.750 0.500 CB 1.277 9 residues pruned to eliminate duplicates Z: 16 7.721 1.792 0.437 0.243 0.733 0.333 N 1.422 16 residues pruned to eliminate duplicates Z: 9 3.658 1.672 0.884 0.153 0.500 0.125 CB 1.258 9 residues pruned to eliminate duplicates Z: 10 4.802 1.907 0.240 0.190 0.778 0.333 CB 1.260 10 residues pruned to eliminate duplicates Z: 10 4.899 1.933 0.007 0.231 0.889 0.333 CB 1.291 10 residues pruned to eliminate duplicates Z: 13 3.147 1.661 0.165 0.120 0.750 0.000 CB 1.011 13 residues pruned to eliminate duplicates Z: 8 3.402 1.559 0.068 0.181 0.857 0.143 O 1.323 8 residues pruned to eliminate duplicates Z: 6 3.798 1.645 0.289 0.278 0.800 0.600 CB 1.287 6 residues pruned to eliminate duplicates Z: 13 15.091 2.127 0.520 0.463 0.833 0.500 N 1.679 12 residues pruned to eliminate duplicates Z: 7 11.668 2.092 0.517 0.692 0.833 0.333 N 1.511 7 residues pruned to eliminate duplicates Z: 14 14.991 2.096 0.620 0.457 0.846 0.385 CB 1.512 13 residues pruned to eliminate duplicates Z: 11 16.002 1.976 0.485 0.635 0.900 0.500 O 1.688 11 residues pruned to eliminate duplicates Z: 11 12.754 2.183 0.807 0.482 0.600 0.400 N 1.735 11 residues pruned to eliminate duplicates Z: 13 14.071 2.084 0.515 0.432 0.833 0.500 CB 1.656 13 residues pruned to eliminate duplicates Z: 13 15.218 2.048 0.633 0.480 0.917 0.250 CB 1.462 14 residues pruned to eliminate duplicates Z: 12 17.153 2.099 0.560 0.546 0.909 0.364 CB 1.661 12 residues pruned to eliminate duplicates Z: 10 13.453 2.024 0.741 0.503 0.889 0.556 N 1.427 10 residues pruned to eliminate duplicates Z: 17 8.379 1.903 0.193 0.363 0.812 0.312 CB 1.317 17 residues pruned to eliminate duplicates Z: 11 5.884 1.740 0.041 0.526 0.800 0.300 CB 1.252 11 residues pruned to eliminate duplicates Z: 7 2.513 1.830 -0.029 0.213 0.667 0.333 N 1.215 7 residues pruned to eliminate duplicates Z: 8 4.686 1.805 -0.107 0.429 0.857 0.286 CB 1.381 8 residues pruned to eliminate duplicates Z: 10 5.374 1.809 0.247 0.320 0.667 0.222 CB 1.451 10 residues pruned to eliminate duplicates Z: 10 7.175 1.815 0.230 0.408 0.778 0.222 CB 1.516 10 residues pruned to eliminate duplicates Z: 14 8.946 1.769 0.204 0.467 0.923 0.308 CB 1.306 14 residues pruned to eliminate duplicates Z: 7 3.782 1.857 0.261 0.377 0.667 0.333 CB 1.128 Z: 11 14.079 2.278 0.567 0.674 0.800 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 12 12.665 2.132 0.295 0.692 0.818 0.545 CB 1.418 12 residues pruned to eliminate duplicates Z: 11 14.140 2.280 0.308 0.698 0.900 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 11 15.000 2.136 0.630 0.854 0.900 0.700 CB 1.117 11 residues pruned to eliminate duplicates Z: 11 10.284 2.159 0.522 0.808 0.800 0.700 CB 0.946 11 residues pruned to eliminate duplicates Z: 17 11.097 2.069 0.455 0.542 0.750 0.375 CB 1.179 15 residues pruned to eliminate duplicates Z: 12 19.604 2.062 0.780 0.765 1.000 0.545 CB 1.273 13 residues pruned to eliminate duplicates Z: 11 20.197 2.200 0.852 0.757 0.900 0.600 CB 1.385 11 residues pruned to eliminate duplicates Z: 14 14.638 2.004 0.408 0.724 1.000 0.615 CB 1.176 14 residues pruned to eliminate duplicates Z: 12 7.031 1.868 0.880 0.219 0.636 0.182 CB 1.319 4 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 16 B: 8 C: 6 D: 6 E: 10 F: 14 G: 9 H: 12 I: 9 J: 9 K: 10 L: 26 M: 11 N: 24 O: 11 P: 12 CC for partial structure against native data = 11.09 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.507, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.748 for dens.mod. cycle 2 = 0.300, Contrast = 0.630, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.635, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2788 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 592 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.469 2.107 0.545 0.775 0.900 0.500 CB 0.886 B: 15 16.592 2.151 0.391 0.745 0.857 0.571 CB 1.389 C: 14 15.378 2.202 0.482 0.578 0.846 0.462 CB 1.433 14 residues pruned to eliminate duplicates D: 6 5.742 2.449 0.216 0.721 0.600 0.600 CB 1.177 6 residues pruned to eliminate duplicates E: 11 17.211 2.484 0.258 0.679 0.900 0.600 CB 1.641 11 residues pruned to eliminate duplicates F: 9 5.948 2.212 0.400 0.765 0.750 0.625 CB 0.716 G: 13 10.042 2.054 0.589 0.682 0.750 0.583 CB 1.002 9 residues pruned to eliminate duplicates H: 11 10.385 1.889 0.482 0.524 0.900 0.700 CB 1.273 I: 23 18.500 2.167 0.448 0.482 0.864 0.409 CB 1.483 8 residues pruned to eliminate duplicates J: 11 13.505 2.212 0.616 0.641 0.800 0.500 CB 1.309 11 residues pruned to eliminate duplicates K: 13 16.198 2.333 0.492 0.637 0.750 0.583 CB 1.575 13 residues pruned to eliminate duplicates L: 15 5.997 2.000 0.445 0.503 0.643 0.500 CB 0.860 15 residues pruned to eliminate duplicates M: 22 13.333 2.217 0.203 0.500 0.762 0.476 CB 1.431 23 residues pruned to eliminate duplicates N: 6 7.581 2.217 0.018 0.550 0.800 0.800 CB 1.789 O: 13 12.374 1.978 0.136 0.719 1.000 0.417 CB 1.304 12 residues pruned to eliminate duplicates P: 6 5.794 1.740 1.088 0.770 0.600 0.600 CB 0.936 8 residues pruned to eliminate duplicates Q: 11 16.106 2.246 0.362 0.718 0.900 0.700 CB 1.519 11 residues pruned to eliminate duplicates R: 11 14.022 2.451 0.227 0.749 0.800 0.600 CB 1.476 11 residues pruned to eliminate duplicates S: 10 14.327 2.134 0.393 0.671 0.889 0.667 CB 1.543 T: 10 15.342 2.105 0.634 0.878 1.000 0.778 CB 1.079 11 residues pruned to eliminate duplicates U: 10 15.963 2.105 0.440 0.869 1.000 0.889 O 1.282 10 residues pruned to eliminate duplicates V: 18 10.927 2.046 0.151 0.548 0.882 0.765 CB 1.217 18 residues pruned to eliminate duplicates W: 13 20.527 2.323 0.564 0.649 0.833 0.583 CB 1.703 13 residues pruned to eliminate duplicates X: 8 7.271 2.114 -0.022 0.714 0.714 0.429 N 1.533 Y: 18 8.598 1.934 0.272 0.376 0.765 0.412 CB 1.266 Z: 8 10.533 2.015 0.664 0.647 0.714 0.571 CB 1.448 Z: 12 8.574 2.179 0.211 0.364 0.818 0.636 CB 1.386 12 residues pruned to eliminate duplicates Z: 11 19.050 2.536 0.377 0.612 0.900 0.700 CB 1.723 11 residues pruned to eliminate duplicates Z: 12 16.340 2.389 0.353 0.536 0.818 0.545 CB 1.798 12 residues pruned to eliminate duplicates Z: 8 6.190 2.089 -0.105 0.606 0.857 0.571 CB 1.319 7 residues pruned to eliminate duplicates Z: 10 5.763 2.029 0.103 0.599 0.667 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 7 4.608 1.608 0.314 0.814 0.833 0.833 CB 0.812 5 residues pruned to eliminate duplicates Z: 13 9.287 2.042 -0.085 0.697 0.833 0.500 CB 1.438 14 residues pruned to eliminate duplicates Z: 7 12.705 2.006 0.329 0.873 1.000 1.000 N 1.418 Z: 11 22.299 2.109 0.632 0.658 1.000 0.600 N 1.770 Z: 10 10.259 1.929 0.349 0.567 0.778 0.444 CB 1.583 Z: 9 19.173 2.059 0.565 0.876 1.000 1.000 CB 1.528 9 residues pruned to eliminate duplicates Z: 10 15.385 2.050 0.366 0.797 0.889 0.667 CB 1.588 11 residues pruned to eliminate duplicates Z: 7 4.416 1.943 0.352 0.231 0.667 0.167 CB 1.409 Z: 8 8.345 1.943 0.408 0.626 0.857 0.714 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 4.098 1.644 0.144 0.470 0.667 0.500 CB 1.376 Z: 10 7.603 1.813 0.514 0.364 0.778 0.444 CB 1.374 Z: 6 5.398 1.971 0.226 0.297 0.800 0.600 CB 1.566 Z: 7 6.650 2.013 0.041 0.471 0.833 0.667 CB 1.600 7 residues pruned to eliminate duplicates Z: 9 7.876 2.083 0.158 0.823 1.000 0.875 CB 0.872 Z: 13 11.790 2.123 0.152 0.756 0.833 0.750 CB 1.329 13 residues pruned to eliminate duplicates Z: 8 11.139 1.861 0.379 0.732 1.000 0.714 CB 1.332 7 1.441 1.700 0.176 0.602 0.500 0.500 CB 0.534 ? Z: 12 5.409 1.803 0.218 0.474 0.727 0.636 CB 1.048 Z: 7 10.813 2.114 0.599 0.521 0.833 0.833 CB 1.535 6 residues pruned to eliminate duplicates Z: 9 16.642 2.187 0.274 0.673 1.000 0.375 CB 1.801 9 residues pruned to eliminate duplicates Z: 13 8.161 2.071 0.094 0.413 0.833 0.417 CB 1.368 14 residues pruned to eliminate duplicates Z: 8 6.168 1.923 0.398 0.558 0.714 0.714 CB 1.147 Z: 12 8.935 1.424 0.771 0.623 0.909 0.455 O 1.046 Z: 11 12.092 1.873 0.461 0.658 0.900 0.600 CB 1.341 7 residues pruned to eliminate duplicates Z: 8 7.213 1.926 0.368 0.522 0.857 0.714 CB 1.182 16 residues pruned to eliminate duplicates Z: 6 3.520 1.729 0.090 0.414 0.800 0.400 CB 1.143 Z: 11 6.065 1.687 0.401 0.558 0.600 0.500 CB 1.278 Z: 10 15.682 1.887 0.620 0.834 0.889 0.889 CB 1.442 10 residues pruned to eliminate duplicates Z: 7 6.900 1.902 0.099 0.674 0.833 0.500 CB 1.377 7 residues pruned to eliminate duplicates Z: 8 4.815 2.058 0.143 0.214 0.857 0.286 CB 1.265 11 residues pruned to eliminate duplicates Z: 10 11.413 2.039 0.346 0.808 0.889 0.778 CB 1.192 22 residues pruned to eliminate duplicates Z: 7 11.426 2.044 0.466 0.733 0.833 0.667 N 1.515 10 residues pruned to eliminate duplicates Z: 7 4.919 1.875 0.247 0.633 0.667 0.667 CB 1.137 Z: 11 18.681 2.470 0.222 0.692 0.900 0.500 CB 1.824 11 residues pruned to eliminate duplicates Z: 8 3.331 2.152 0.228 0.374 0.714 0.429 CB 0.763 Z: 8 11.635 1.874 0.424 0.787 0.857 0.571 CB 1.494 8 residues pruned to eliminate duplicates Z: 6 2.397 1.521 0.367 0.426 0.800 0.400 CB 0.697 Z: 6 3.806 1.521 0.511 0.448 0.800 0.600 O 0.977 Z: 9 6.191 1.786 0.536 0.643 0.875 0.750 CB 0.798 9 residues pruned to eliminate duplicates Z: 8 2.865 1.748 -0.129 0.260 0.714 0.429 N 1.310 Z: 6 5.066 1.764 0.842 0.506 0.800 0.600 N 0.866 Z: 8 14.558 1.982 0.553 0.825 1.000 0.857 CB 1.349 8 residues pruned to eliminate duplicates Z: 9 5.367 1.841 0.058 0.472 0.750 0.375 CB 1.336 Z: 6 4.325 1.845 0.387 0.462 0.800 0.400 CB 0.982 Z: 12 13.515 1.962 0.544 0.723 0.818 0.727 CB 1.345 12 residues pruned to eliminate duplicates Z: 7 7.688 2.208 0.365 0.658 0.833 0.500 CB 1.079 7 residues pruned to eliminate duplicates Z: 8 16.643 2.102 0.417 0.818 1.000 0.714 CB 1.602 7 residues pruned to eliminate duplicates 6 1.613 1.802 0.618 0.361 0.400 0.400 CB 0.719 ? Z: 7 4.798 2.034 0.409 0.357 0.833 0.500 CB 0.957 Z: 10 5.903 1.830 0.440 0.363 0.667 0.333 N 1.298 13 residues pruned to eliminate duplicates Z: 9 7.356 1.820 0.343 0.459 0.875 0.750 N 1.268 9 residues pruned to eliminate duplicates Z: 9 5.383 1.793 0.126 0.478 0.750 0.625 CB 1.286 Z: 10 4.769 1.752 -0.006 0.412 0.778 0.444 CB 1.287 8 residues pruned to eliminate duplicates Z: 7 12.983 2.091 0.399 0.840 0.833 0.833 N 1.622 7 residues pruned to eliminate duplicates Z: 10 5.968 1.840 0.304 0.389 0.667 0.444 CB 1.397 Z: 9 7.831 1.921 0.230 0.633 0.750 0.375 CB 1.378 8 residues pruned to eliminate duplicates Z: 11 4.109 1.593 0.729 0.355 0.500 0.100 CB 1.103 Z: 6 4.381 1.601 -0.229 0.797 1.000 1.000 CA 1.224 Z: 8 4.315 1.686 0.021 0.444 0.857 0.429 CB 1.170 Z: 7 4.444 1.986 -0.114 0.468 0.667 0.333 CB 1.598 7 residues pruned to eliminate duplicates Z: 6 5.680 2.065 0.278 0.514 0.800 0.600 CB 1.187 Z: 7 13.450 2.315 0.265 0.565 1.000 0.667 CB 1.760 Z: 6 2.091 1.566 0.659 0.569 0.800 0.600 CB 0.421 Z: 7 5.894 1.574 0.227 0.761 0.833 0.333 N 1.185 Z: 8 4.840 1.771 -0.062 0.552 0.857 0.857 CB 1.221 8 residues pruned to eliminate duplicates Z: 11 3.161 1.465 0.672 0.226 0.600 0.400 N 0.937 Z: 7 5.426 1.809 0.519 0.703 0.833 0.333 CB 0.804 Z: 6 7.596 1.551 0.710 0.493 1.000 0.600 CA 1.290 Z: 6 5.812 1.777 0.257 0.443 0.800 0.800 N 1.544 5 residues pruned to eliminate duplicates Z: 10 3.532 1.697 0.171 0.257 0.778 0.222 CB 1.006 10 residues pruned to eliminate duplicates Z: 7 4.933 1.679 0.419 0.391 0.833 0.667 CB 1.138 Z: 8 3.324 1.799 0.479 0.253 0.714 0.143 CB 0.878 8 residues pruned to eliminate duplicates Z: 10 8.120 1.629 0.408 0.697 0.889 0.556 CB 1.109 10 residues pruned to eliminate duplicates Z: 6 2.624 1.508 0.447 0.230 0.600 0.400 O 1.228 Z: 8 9.906 1.977 0.438 0.565 0.857 0.714 CB 1.443 6 residues pruned to eliminate duplicates 6 1.543 1.586 0.518 0.324 0.400 0.400 CB 0.869 ? Z: 9 6.607 1.559 0.802 0.771 0.750 0.250 CB 0.872 Z: 6 7.387 1.826 0.258 0.797 1.000 0.800 CB 1.109 Z: 7 3.464 1.919 0.126 0.327 0.833 0.500 CB 0.950 Z: 8 5.541 2.039 0.236 0.381 0.714 0.571 CB 1.319 Z: 8 8.041 2.072 0.207 0.622 0.714 0.286 CB 1.516 6 1.476 1.863 0.550 0.172 0.600 0.200 CB 0.567 ? 6 1.034 1.706 -0.182 0.136 0.600 0.200 CB 0.868 ? Z: 8 2.088 1.480 0.766 0.161 0.714 0.571 CB 0.640 Z: 12 5.837 1.616 0.593 0.393 0.636 0.364 CB 1.202 12 residues pruned to eliminate duplicates Z: 9 11.100 2.317 0.021 0.826 1.000 0.625 CB 1.252 10 residues pruned to eliminate duplicates Z: 6 2.868 1.779 0.288 0.511 0.600 0.600 CB 0.922 Z: 6 3.245 1.577 0.436 0.416 1.000 0.600 N 0.700 Z: 6 3.365 1.694 0.386 0.460 0.600 0.400 CB 1.113 Z: 13 13.542 1.954 0.359 0.818 1.000 0.750 CB 1.117 8 residues pruned to eliminate duplicates Z: 8 13.130 1.900 0.661 0.643 1.000 0.571 CB 1.376 8 residues pruned to eliminate duplicates 6 1.330 1.620 0.260 0.172 0.800 0.200 CB 0.542 ? Z: 6 3.335 1.288 0.260 0.603 0.800 0.400 CB 1.042 Z: 7 2.439 1.606 0.588 0.285 0.500 0.500 N 0.994 Z: 10 2.431 1.688 0.474 0.158 0.556 0.333 CB 0.891 Z: 9 4.605 1.723 0.254 0.439 0.750 0.500 CB 1.070 Z: 12 9.345 1.668 0.498 0.877 0.909 0.727 CB 0.900 10 residues pruned to eliminate duplicates Z: 8 4.982 2.143 0.438 0.370 0.429 0.286 N 1.638 8 residues pruned to eliminate duplicates Z: 7 3.823 1.604 0.592 0.241 0.667 0.500 CA 1.237 Z: 6 2.275 1.274 0.729 0.100 1.000 0.400 CB 0.769 Z: 8 2.797 1.900 0.031 0.081 0.714 0.286 CB 1.300 8 residues pruned to eliminate duplicates Z: 7 2.236 2.093 0.390 0.455 0.667 0.333 CB 0.493 Z: 9 5.188 1.411 0.630 0.366 0.875 0.625 N 1.053 Z: 14 7.228 1.986 0.243 0.399 0.692 0.308 CB 1.304 Z: 9 12.983 2.162 0.350 0.544 0.875 0.500 CB 1.722 9 residues pruned to eliminate duplicates Z: 8 4.559 1.705 -0.027 0.666 0.714 0.429 O 1.247 8 residues pruned to eliminate duplicates Z: 6 4.980 1.884 0.582 0.107 0.800 0.400 N 1.539 Z: 11 6.108 1.648 0.451 0.354 0.700 0.400 N 1.351 Z: 8 13.753 2.087 0.529 0.783 0.857 0.857 CB 1.482 8 residues pruned to eliminate duplicates Z: 8 4.738 1.976 0.372 0.339 0.714 0.571 CB 1.102 Z: 12 2.958 1.640 0.594 0.163 0.545 0.182 CB 0.943 Z: 8 2.907 1.425 0.355 0.245 0.714 0.429 N 1.070 Z: 10 2.534 1.719 0.566 0.152 0.556 0.222 N 0.866 Z: 7 3.742 1.898 -0.060 0.506 0.833 0.167 CB 1.021 7 residues pruned to eliminate duplicates Z: 8 5.595 1.822 0.316 0.400 0.714 0.429 O 1.371 8 residues pruned to eliminate duplicates Z: 10 3.004 1.666 0.539 0.171 0.556 0.333 O 1.047 Z: 6 2.411 1.258 0.169 0.599 0.800 0.400 CB 0.834 Z: 6 9.043 1.718 1.288 0.481 0.800 0.600 N 1.312 Z: 8 4.504 1.688 0.235 0.214 0.857 0.286 CB 1.334 Z: 9 6.777 1.620 0.349 0.712 0.875 0.625 O 1.033 Z: 7 9.822 2.035 0.460 0.478 0.833 0.333 N 1.657 8 residues pruned to eliminate duplicates Z: 8 3.758 1.742 0.555 0.271 0.571 0.429 O 1.190 7 residues pruned to eliminate duplicates Z: 8 5.970 2.226 -0.026 0.429 0.714 0.429 N 1.569 8 residues pruned to eliminate duplicates Z: 10 5.113 1.544 0.815 0.236 0.778 0.556 N 1.062 5 residues pruned to eliminate duplicates Z: 10 3.095 1.229 0.502 0.374 0.667 0.333 CB 0.959 Z: 6 4.349 1.350 0.287 0.477 1.000 0.600 O 1.147 Z: 9 4.454 1.633 0.467 0.351 0.875 0.375 CB 0.883 Z: 12 20.877 2.006 0.692 0.653 1.000 0.727 N 1.609 12 residues pruned to eliminate duplicates Z: 7 3.376 1.441 0.246 0.418 0.833 0.500 CB 1.004 3 residues pruned to eliminate duplicates 7 1.259 1.208 0.222 0.083 0.667 0.333 CB 0.895 ? Z: 12 15.165 2.240 0.254 0.432 1.000 0.545 CB 1.747 12 residues pruned to eliminate duplicates Z: 9 4.493 1.918 0.157 0.293 0.625 0.375 CB 1.445 Z: 19 6.522 1.917 0.466 0.195 0.611 0.333 CB 1.287 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 7.055 2.082 0.232 0.284 0.800 0.267 CB 1.132 16 residues pruned to eliminate duplicates Z: 6 4.688 2.211 0.068 0.452 0.800 0.400 CB 1.167 6 residues pruned to eliminate duplicates Z: 7 7.735 2.125 0.319 0.560 0.833 0.500 CB 1.275 7 residues pruned to eliminate duplicates Z: 9 5.471 2.070 0.324 0.451 0.750 0.500 CB 0.990 9 residues pruned to eliminate duplicates Z: 9 2.723 1.701 0.291 0.365 0.750 0.375 CB 0.676 Z: 7 5.468 2.053 0.407 0.507 0.833 0.500 CB 0.921 16 residues pruned to eliminate duplicates Z: 6 5.121 2.068 -0.008 0.334 1.000 0.400 CB 1.338 Z: 6 4.716 2.000 0.191 0.254 0.800 0.200 N 1.467 Z: 6 2.605 1.648 0.193 0.391 0.600 0.000 CB 1.108 Z: 6 4.166 1.634 0.317 0.458 0.800 0.600 N 1.130 6 residues pruned to eliminate duplicates Z: 6 4.365 1.641 0.425 0.190 1.000 0.400 O 1.209 Z: 11 17.652 2.421 0.303 0.684 0.900 0.500 CB 1.661 11 residues pruned to eliminate duplicates Z: 14 15.452 2.292 0.359 0.545 0.846 0.385 CB 1.556 14 residues pruned to eliminate duplicates Z: 12 15.812 2.463 0.327 0.595 0.818 0.364 CB 1.628 12 residues pruned to eliminate duplicates Z: 14 18.891 2.090 0.602 0.767 0.923 0.769 CB 1.338 13 residues pruned to eliminate duplicates Z: 12 14.352 2.084 0.726 0.768 0.727 0.364 CB 1.305 12 residues pruned to eliminate duplicates Z: 16 12.271 2.219 0.391 0.496 0.800 0.400 CB 1.288 16 residues pruned to eliminate duplicates Z: 9 10.581 2.280 0.695 0.539 0.750 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 15 9.212 1.924 0.537 0.386 0.643 0.286 CB 1.461 15 residues pruned to eliminate duplicates Z: 14 13.505 2.376 0.285 0.531 0.769 0.538 CB 1.547 14 residues pruned to eliminate duplicates Z: 12 9.815 2.088 0.274 0.436 0.818 0.273 CB 1.453 12 residues pruned to eliminate duplicates Z: 14 14.720 2.361 0.400 0.472 0.846 0.462 CB 1.501 14 residues pruned to eliminate duplicates Z: 10 8.789 2.224 0.533 0.428 0.667 0.444 CB 1.389 10 residues pruned to eliminate duplicates Z: 8 6.565 1.844 0.366 0.307 0.857 0.429 CB 1.425 8 residues pruned to eliminate duplicates Z: 8 7.692 1.949 0.404 0.471 0.857 0.714 CB 1.277 Z: 6 6.463 1.801 0.612 0.414 1.000 0.200 CB 1.089 7 residues pruned to eliminate duplicates Z: 10 9.737 2.098 0.354 0.663 0.889 0.556 CB 1.106 10 residues pruned to eliminate duplicates Z: 11 8.919 1.901 0.600 0.566 0.700 0.400 CB 1.244 11 residues pruned to eliminate duplicates Z: 13 6.814 1.779 0.196 0.516 0.833 0.417 CB 1.093 10 residues pruned to eliminate duplicates Z: 8 4.373 2.038 0.319 0.588 0.429 0.143 CB 1.319 8 residues pruned to eliminate duplicates Z: 12 16.239 2.186 0.508 0.728 1.000 0.727 CB 1.210 13 residues pruned to eliminate duplicates Z: 12 16.700 2.062 0.368 0.758 1.000 0.818 CB 1.418 12 residues pruned to eliminate duplicates Z: 6 16.706 2.284 0.878 0.783 1.000 0.800 CB 1.357 6 residues pruned to eliminate duplicates Z: 11 22.903 2.268 0.821 0.796 1.000 0.900 CB 1.353 15 residues pruned to eliminate duplicates Z: 13 17.586 2.005 0.365 0.847 1.000 1.000 CB 1.377 13 residues pruned to eliminate duplicates Z: 10 8.568 1.949 0.540 0.527 0.667 0.222 CB 1.390 10 residues pruned to eliminate duplicates Z: 9 18.437 2.026 0.453 0.776 1.000 0.750 N 1.734 8 residues pruned to eliminate duplicates Z: 8 18.183 2.108 0.527 0.770 1.000 0.429 CB 1.681 8 residues pruned to eliminate duplicates Z: 9 18.126 2.049 0.471 0.774 1.000 0.750 CB 1.670 9 residues pruned to eliminate duplicates Z: 10 12.857 1.954 0.354 0.821 0.889 0.667 CB 1.380 10 residues pruned to eliminate duplicates Z: 8 15.425 2.134 0.338 0.742 1.000 0.571 CB 1.643 8 residues pruned to eliminate duplicates Z: 8 12.573 2.129 0.386 0.740 0.857 0.571 CB 1.515 8 residues pruned to eliminate duplicates Z: 8 15.365 2.144 0.242 0.825 1.000 0.571 CB 1.647 8 residues pruned to eliminate duplicates Z: 11 5.555 1.883 0.215 0.320 0.700 0.500 CB 1.338 24 residues pruned to eliminate duplicates Z: 9 6.881 1.986 0.119 0.642 0.750 0.625 CB 1.278 10 residues pruned to eliminate duplicates Z: 8 9.754 2.053 0.413 0.813 0.714 0.429 CB 1.355 8 residues pruned to eliminate duplicates Z: 8 7.799 1.960 0.434 0.463 0.714 0.429 CB 1.524 8 residues pruned to eliminate duplicates Z: 9 8.064 2.003 0.198 0.466 0.875 0.500 CB 1.405 9 residues pruned to eliminate duplicates Z: 11 5.333 1.934 0.332 0.433 0.700 0.400 CB 1.002 11 residues pruned to eliminate duplicates Z: 9 7.801 2.093 0.102 0.612 0.750 0.375 CB 1.435 9 residues pruned to eliminate duplicates Z: 10 10.005 2.186 -0.032 0.505 1.000 0.556 CB 1.568 17 residues pruned to eliminate duplicates Z: 9 9.113 2.118 0.245 0.592 0.875 0.625 CB 1.279 10 residues pruned to eliminate duplicates Z: 10 10.981 2.114 -0.037 0.714 1.000 0.667 CB 1.481 10 residues pruned to eliminate duplicates Z: 10 13.480 2.118 0.265 0.687 0.889 0.667 CB 1.590 10 residues pruned to eliminate duplicates Z: 11 11.756 1.966 0.132 0.669 1.000 0.700 CB 1.429 10 residues pruned to eliminate duplicates Z: 10 11.384 2.052 0.047 0.673 1.000 0.556 CB 1.505 10 residues pruned to eliminate duplicates Z: 11 10.173 2.031 0.057 0.568 0.900 0.600 CB 1.558 11 residues pruned to eliminate duplicates Z: 11 9.290 2.067 0.215 0.472 0.800 0.800 CB 1.505 11 residues pruned to eliminate duplicates Z: 10 8.594 2.147 0.086 0.489 0.778 0.333 N 1.598 10 residues pruned to eliminate duplicates Z: 14 13.750 2.034 0.162 0.732 1.000 0.692 CB 1.310 14 residues pruned to eliminate duplicates Z: 11 10.549 2.267 0.007 0.708 0.900 0.700 CB 1.343 11 residues pruned to eliminate duplicates Z: 8 6.663 2.119 0.370 0.340 0.857 0.286 CB 1.205 8 residues pruned to eliminate duplicates Z: 26 18.874 2.150 0.438 0.622 0.800 0.560 CB 1.360 22 residues pruned to eliminate duplicates Z: 14 7.050 1.873 0.099 0.662 0.769 0.538 CB 1.063 14 residues pruned to eliminate duplicates Z: 12 8.218 2.001 -0.031 0.614 1.000 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 13 11.147 2.137 0.222 0.609 0.833 0.417 CB 1.333 13 residues pruned to eliminate duplicates Z: 13 13.399 2.078 0.323 0.641 0.917 0.750 CB 1.345 13 residues pruned to eliminate duplicates Z: 12 11.922 2.100 0.249 0.719 0.909 0.818 CB 1.237 12 residues pruned to eliminate duplicates Z: 24 22.264 2.297 0.336 0.668 0.826 0.609 CB 1.567 26 residues pruned to eliminate duplicates Z: 14 12.402 1.977 0.141 0.628 1.000 0.692 CB 1.351 14 residues pruned to eliminate duplicates Z: 24 21.380 2.260 0.469 0.650 0.870 0.652 CB 1.343 24 residues pruned to eliminate duplicates Z: 6 3.288 1.746 0.277 0.248 0.800 0.800 N 1.102 6 residues pruned to eliminate duplicates Z: 23 20.352 2.184 0.430 0.515 0.864 0.409 CB 1.586 23 residues pruned to eliminate duplicates Z: 23 17.171 2.184 0.484 0.483 0.773 0.545 CB 1.488 23 residues pruned to eliminate duplicates Z: 11 19.471 2.487 0.536 0.623 0.800 0.400 CB 1.793 11 residues pruned to eliminate duplicates Z: 14 18.758 2.340 0.425 0.626 0.923 0.769 CB 1.502 14 residues pruned to eliminate duplicates Z: 25 18.475 2.225 0.291 0.594 0.833 0.583 CB 1.440 25 residues pruned to eliminate duplicates Z: 7 4.585 1.935 0.332 0.464 0.667 0.167 CB 1.130 7 residues pruned to eliminate duplicates Z: 11 22.463 2.177 0.664 0.626 1.000 0.800 CB 1.742 11 residues pruned to eliminate duplicates Z: 10 16.790 1.870 0.563 0.742 1.000 0.889 CB 1.541 10 residues pruned to eliminate duplicates Z: 13 15.865 1.969 0.534 0.498 0.917 0.500 N 1.658 12 residues pruned to eliminate duplicates Z: 10 15.058 1.882 0.967 0.687 0.889 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 14 12.942 1.862 0.610 0.443 0.923 0.538 N 1.376 14 residues pruned to eliminate duplicates Z: 12 17.253 2.043 0.544 0.589 0.909 0.636 N 1.665 12 residues pruned to eliminate duplicates Z: 11 17.953 2.017 0.798 0.571 0.900 0.600 N 1.625 11 residues pruned to eliminate duplicates Z: 11 23.908 2.145 0.815 0.653 1.000 0.600 N 1.686 11 residues pruned to eliminate duplicates Z: 13 12.993 1.863 0.422 0.647 0.833 0.500 CB 1.481 13 residues pruned to eliminate duplicates Z: 10 7.353 1.694 0.754 0.458 0.778 0.556 CB 1.107 10 residues pruned to eliminate duplicates Z: 24 13.687 1.915 0.449 0.476 0.783 0.435 CB 1.347 21 residues pruned to eliminate duplicates Z: 12 16.483 1.844 0.751 0.720 0.909 0.727 CB 1.387 12 residues pruned to eliminate duplicates Z: 14 11.255 1.934 0.687 0.410 0.692 0.462 CB 1.518 14 residues pruned to eliminate duplicates Z: 16 11.197 1.838 0.579 0.388 0.800 0.400 CB 1.402 16 residues pruned to eliminate duplicates Z: 13 9.446 1.888 0.412 0.526 0.667 0.333 CB 1.495 13 residues pruned to eliminate duplicates Z: 13 6.656 1.880 0.334 0.434 0.583 0.333 CB 1.407 13 residues pruned to eliminate duplicates Z: 11 6.214 1.845 0.251 0.265 0.800 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 15 8.416 1.861 0.525 0.404 0.643 0.357 N 1.364 15 residues pruned to eliminate duplicates Z: 20 9.246 1.993 0.279 0.320 0.684 0.263 CB 1.483 20 residues pruned to eliminate duplicates Z: 19 9.242 1.970 0.435 0.317 0.667 0.333 CB 1.416 19 residues pruned to eliminate duplicates Z: 21 10.383 1.992 0.364 0.235 0.800 0.250 CB 1.453 21 residues pruned to eliminate duplicates Z: 16 6.323 1.963 0.290 0.173 0.733 0.200 CB 1.306 16 residues pruned to eliminate duplicates Z: 6 4.174 1.823 0.117 0.227 1.000 0.200 CB 1.261 6 residues pruned to eliminate duplicates Z: 20 5.897 1.876 0.323 0.193 0.684 0.421 CB 1.150 20 residues pruned to eliminate duplicates Z: 8 8.898 1.717 0.424 0.692 0.857 0.714 N 1.347 7 residues pruned to eliminate duplicates Z: 11 15.235 2.099 0.267 0.691 0.900 0.300 N 1.690 10 residues pruned to eliminate duplicates Z: 10 18.090 2.226 0.469 0.622 0.889 0.444 CB 1.849 11 residues pruned to eliminate duplicates Z: 10 17.585 2.151 0.534 0.596 0.889 0.333 CB 1.823 10 residues pruned to eliminate duplicates Z: 12 17.075 1.938 0.441 0.722 1.000 0.545 N 1.509 12 residues pruned to eliminate duplicates Z: 15 9.500 2.002 0.533 0.381 0.714 0.286 CB 1.315 15 residues pruned to eliminate duplicates Z: 14 11.546 2.045 0.485 0.381 0.846 0.231 CB 1.414 13 residues pruned to eliminate duplicates Z: 10 11.604 2.081 0.677 0.562 0.667 0.333 N 1.565 10 residues pruned to eliminate duplicates Z: 14 14.642 2.051 0.749 0.444 0.846 0.385 CB 1.416 14 residues pruned to eliminate duplicates Z: 12 8.540 1.695 0.420 0.525 0.818 0.545 N 1.276 12 residues pruned to eliminate duplicates Z: 6 5.393 1.942 -0.012 0.408 1.000 0.600 CB 1.384 6 residues pruned to eliminate duplicates Z: 8 6.574 1.884 0.040 0.350 1.000 0.286 CB 1.492 8 residues pruned to eliminate duplicates Z: 10 4.761 1.943 0.178 0.235 0.667 0.000 CB 1.414 10 residues pruned to eliminate duplicates Z: 10 5.647 1.902 0.141 0.282 0.778 0.222 CB 1.426 10 residues pruned to eliminate duplicates Z: 9 5.461 1.839 0.455 0.251 0.750 0.375 CB 1.281 9 residues pruned to eliminate duplicates Z: 11 10.076 1.919 0.327 0.552 0.800 0.400 CB 1.487 11 residues pruned to eliminate duplicates Z: 13 10.376 1.745 0.570 0.522 0.833 0.250 CB 1.283 13 residues pruned to eliminate duplicates Z: 8 3.720 1.644 0.679 0.381 0.571 0.286 CB 1.012 8 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 10 D: 14 E: 6 F: 14 G: 11 H: 9 I: 9 J: 11 K: 26 L: 12 M: 24 N: 12 O: 15 CC for partial structure against native data = 12.23 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.549, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.628, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.665, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.657, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.647, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.644, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.637, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2761 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 590 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 4.854 1.998 0.311 0.348 0.700 0.400 O 0.987 B: 7 9.394 2.227 0.530 0.749 0.833 0.667 CB 1.081 C: 13 13.997 2.189 0.391 0.661 0.750 0.500 CB 1.524 D: 7 11.391 2.191 0.428 0.848 0.833 0.667 CB 1.324 E: 11 14.832 2.003 0.532 0.845 1.000 0.800 CB 1.136 7 residues pruned to eliminate duplicates F: 10 18.210 2.493 0.519 0.557 0.778 0.556 CB 1.950 13 residues pruned to eliminate duplicates G: 6 12.859 2.494 0.572 0.853 0.800 0.600 CB 1.355 6 residues pruned to eliminate duplicates H: 14 14.684 2.167 0.398 0.555 0.846 0.308 CB 1.506 11 residues pruned to eliminate duplicates I: 13 14.249 1.964 0.472 0.748 0.917 0.667 CB 1.244 13 residues pruned to eliminate duplicates J: 10 10.469 2.144 0.546 0.736 0.778 0.556 CB 1.096 K: 14 9.971 2.123 0.136 0.663 0.769 0.615 CB 1.282 14 residues pruned to eliminate duplicates L: 9 5.834 1.773 0.062 0.755 0.875 0.500 CB 0.997 M: 8 5.217 2.321 0.036 0.721 1.000 0.571 CB 0.671 N: 9 10.235 1.821 0.658 0.657 0.750 0.500 O 1.381 O: 9 10.517 2.178 -0.017 0.782 0.875 0.750 CB 1.548 9 residues pruned to eliminate duplicates P: 10 12.598 2.181 0.264 0.794 0.889 0.778 CB 1.324 10 residues pruned to eliminate duplicates Q: 6 9.030 2.061 0.301 0.776 0.800 0.800 O 1.476 R: 7 8.827 2.239 0.216 0.769 0.833 0.833 CB 1.252 7 residues pruned to eliminate duplicates S: 10 15.671 2.180 0.446 0.633 1.000 0.556 CB 1.463 10 residues pruned to eliminate duplicates T: 8 15.062 2.174 0.485 0.782 0.857 0.857 CB 1.604 U: 11 9.684 1.883 0.229 0.535 0.900 0.300 N 1.420 V: 13 5.303 1.967 0.743 0.376 0.500 0.250 CB 1.019 13 residues pruned to eliminate duplicates W: 6 3.323 1.933 0.490 0.847 1.000 0.800 CB 0.383 X: 7 10.578 1.801 0.754 0.781 1.000 0.833 CB 1.067 Y: 9 8.498 1.741 0.463 0.658 1.000 0.500 CB 1.019 6 residues pruned to eliminate duplicates Z: 8 5.391 1.923 0.642 0.652 0.571 0.429 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 5.998 1.901 0.294 0.716 0.857 0.714 CB 0.884 Z: 7 3.707 1.670 0.461 0.369 0.500 0.500 CB 1.427 Z: 12 9.200 1.825 0.286 0.725 0.909 0.636 CB 1.061 8 residues pruned to eliminate duplicates Z: 8 2.849 1.638 0.369 0.309 0.571 0.429 N 1.039 Z: 11 19.779 2.158 0.536 0.617 1.000 0.700 CB 1.689 8 residues pruned to eliminate duplicates Z: 10 21.434 2.367 0.645 0.672 0.889 0.667 CB 1.761 12 residues pruned to eliminate duplicates Z: 7 12.222 1.777 0.524 0.877 1.000 1.000 CB 1.338 Z: 11 12.342 1.851 0.698 0.724 0.900 0.800 CB 1.127 11 residues pruned to eliminate duplicates Z: 9 5.627 1.688 0.441 0.666 0.875 0.750 CB 0.802 Z: 6 20.013 2.312 0.616 0.794 1.000 0.800 O 1.851 6 residues pruned to eliminate duplicates Z: 8 6.808 1.932 0.291 0.407 0.857 0.286 O 1.327 6 residues pruned to eliminate duplicates Z: 11 11.679 1.761 0.809 0.680 0.800 0.600 CB 1.228 Z: 7 7.167 1.654 0.283 0.712 0.833 0.667 N 1.365 8 residues pruned to eliminate duplicates Z: 6 7.763 1.304 1.106 0.777 1.000 0.600 N 0.990 Z: 6 5.714 1.881 0.959 0.290 0.600 0.400 N 1.464 Z: 12 11.115 2.127 0.426 0.539 0.727 0.636 CB 1.462 12 residues pruned to eliminate duplicates Z: 9 8.537 1.726 0.255 0.764 0.875 0.750 CB 1.260 Z: 9 2.476 1.681 0.122 0.390 0.750 0.375 CB 0.695 Z: 8 6.542 2.180 0.355 0.490 0.714 0.571 CB 1.183 Z: 6 12.813 2.141 0.216 0.673 1.000 0.800 O 1.877 Z: 6 7.674 1.698 0.690 0.617 0.800 0.600 CB 1.338 6 residues pruned to eliminate duplicates 7 1.811 1.501 0.226 0.219 0.500 0.333 O 1.117 ? Z: 6 5.342 1.626 0.525 0.407 0.800 0.600 N 1.328 Z: 7 17.502 2.199 0.630 0.842 1.000 0.833 N 1.485 9 residues pruned to eliminate duplicates Z: 9 17.335 2.096 0.565 0.736 1.000 0.625 O 1.512 7 residues pruned to eliminate duplicates 6 1.895 1.384 0.095 0.366 0.800 0.400 CB 0.807 ? Z: 11 8.281 2.067 0.408 0.483 0.700 0.500 CB 1.307 6 residues pruned to eliminate duplicates Z: 10 14.123 1.898 0.670 0.683 1.000 0.889 N 1.256 10 residues pruned to eliminate duplicates Z: 8 4.226 1.816 0.276 0.356 0.714 0.429 CB 1.128 Z: 13 11.628 1.986 0.198 0.733 0.917 0.583 CB 1.248 12 residues pruned to eliminate duplicates Z: 6 7.898 1.781 0.424 0.815 1.000 0.600 N 1.059 Z: 9 7.029 2.089 0.308 0.463 0.750 0.500 N 1.259 Z: 9 9.555 1.720 0.377 0.789 0.875 0.625 CB 1.264 10 residues pruned to eliminate duplicates Z: 6 6.343 1.718 0.893 0.470 0.800 0.400 CB 1.123 Z: 10 8.777 1.738 0.180 0.884 1.000 0.889 CB 1.030 10 residues pruned to eliminate duplicates Z: 11 6.926 1.713 0.283 0.431 0.800 0.400 CB 1.338 Z: 6 3.935 1.962 0.277 0.392 0.800 0.600 CB 0.984 Z: 6 3.138 1.801 0.302 0.797 0.800 0.800 CB 0.577 6 residues pruned to eliminate duplicates Z: 8 3.758 1.802 0.016 0.390 0.714 0.571 CB 1.221 Z: 7 5.851 1.683 0.667 0.442 0.667 0.667 N 1.355 Z: 8 13.361 1.976 0.446 0.839 0.857 0.571 CB 1.540 8 residues pruned to eliminate duplicates Z: 12 11.438 1.965 0.248 0.662 0.909 0.364 CB 1.331 12 residues pruned to eliminate duplicates Z: 7 7.098 1.583 0.615 0.707 0.833 0.500 O 1.127 Z: 9 5.886 1.613 0.664 0.245 0.875 0.500 N 1.189 Z: 9 8.654 2.054 -0.084 0.689 1.000 0.375 CB 1.368 18 residues pruned to eliminate duplicates Z: 8 2.978 1.517 0.772 0.214 0.714 0.286 CB 0.822 Z: 12 7.810 2.115 0.280 0.324 0.818 0.364 CB 1.291 Z: 13 10.465 2.005 0.130 0.695 0.833 0.500 CB 1.339 10 residues pruned to eliminate duplicates Z: 8 3.556 1.386 0.720 0.245 0.714 0.429 CA 1.060 Z: 14 5.224 1.719 0.314 0.272 0.692 0.154 N 1.200 Z: 6 6.131 2.045 0.288 0.493 0.800 0.400 N 1.311 Z: 8 4.645 1.496 0.426 0.183 1.000 0.429 N 1.205 8 residues pruned to eliminate duplicates Z: 13 12.624 2.176 0.364 0.661 0.750 0.500 CB 1.410 25 residues pruned to eliminate duplicates Z: 6 7.188 1.549 0.592 0.771 1.000 0.600 O 1.025 Z: 8 6.202 1.708 0.238 0.425 1.000 0.429 CB 1.198 Z: 6 7.729 1.887 0.684 0.377 0.800 0.600 N 1.550 Z: 9 13.094 1.859 0.346 0.823 1.000 0.875 CB 1.398 7 residues pruned to eliminate duplicates Z: 14 4.232 1.753 0.263 0.237 0.769 0.385 CB 0.935 Z: 10 4.081 1.693 0.272 0.310 0.667 0.444 CB 1.169 Z: 9 13.138 1.866 0.508 0.756 0.875 0.750 CB 1.501 Z: 11 9.757 1.812 0.438 0.622 0.900 0.600 N 1.173 8 residues pruned to eliminate duplicates Z: 6 5.315 1.457 0.487 0.820 0.800 0.800 N 1.039 Z: 13 15.699 1.843 0.871 0.679 0.917 0.667 CB 1.216 12 residues pruned to eliminate duplicates Z: 10 3.775 1.588 0.154 0.273 0.889 0.333 CB 0.999 Z: 8 10.443 2.202 0.492 0.586 0.714 0.429 CB 1.548 8 residues pruned to eliminate duplicates Z: 10 4.561 1.790 0.306 0.510 0.556 0.556 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 5.384 2.020 0.112 0.327 0.750 0.500 CB 1.366 9 residues pruned to eliminate duplicates Z: 7 4.167 1.519 0.300 0.501 0.833 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 9 4.844 1.535 0.491 0.232 0.750 0.500 CB 1.363 9 residues pruned to eliminate duplicates Z: 10 7.283 2.068 0.552 0.407 0.778 0.444 N 1.073 9 residues pruned to eliminate duplicates Z: 6 5.182 1.411 0.375 0.666 1.000 0.600 N 1.024 Z: 7 4.530 1.739 0.313 0.502 0.667 0.333 CB 1.212 Z: 7 5.649 1.651 0.258 0.503 1.000 0.333 O 1.107 6 1.391 1.260 0.544 0.179 0.600 0.400 CB 0.785 ? Z: 9 5.096 1.809 0.262 0.463 0.875 0.375 CB 0.937 Z: 8 4.537 1.872 0.162 0.289 0.714 0.286 CB 1.399 Z: 10 3.687 1.781 0.180 0.415 0.556 0.444 CB 1.150 Z: 9 8.321 1.817 0.642 0.528 0.625 0.500 N 1.534 Z: 7 3.844 2.123 -0.207 0.282 0.833 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 11 9.021 2.056 0.400 0.534 0.800 0.500 CB 1.198 11 residues pruned to eliminate duplicates Z: 9 8.616 1.613 0.540 0.751 1.000 0.875 CB 0.980 9 residues pruned to eliminate duplicates Z: 17 8.602 1.835 0.547 0.342 0.812 0.500 CB 1.108 17 residues pruned to eliminate duplicates Z: 9 7.596 1.727 -0.052 0.748 1.000 0.750 CB 1.315 19 residues pruned to eliminate duplicates Z: 6 2.377 1.963 -0.097 0.236 0.800 0.600 CB 1.019 Z: 10 4.992 1.550 0.232 0.313 1.000 0.444 CB 1.072 7 residues pruned to eliminate duplicates 6 1.764 1.492 0.413 0.457 1.000 0.800 CB 0.391 ? Z: 6 6.413 1.769 0.482 0.527 0.800 0.200 CB 1.331 Z: 10 5.154 1.559 0.480 0.352 0.667 0.333 N 1.310 6 1.731 1.268 0.192 0.475 0.600 0.400 CB 0.876 ? Z: 9 10.305 1.999 0.534 0.857 1.000 0.750 CB 0.876 15 residues pruned to eliminate duplicates Z: 8 5.283 1.708 0.109 0.406 0.857 0.286 N 1.357 7 residues pruned to eliminate duplicates Z: 9 4.092 1.569 0.225 0.254 0.875 0.625 CB 1.140 Z: 9 9.325 1.851 0.449 0.689 0.875 0.375 CB 1.181 9 residues pruned to eliminate duplicates Z: 10 11.687 2.306 0.461 0.368 0.778 0.444 N 1.712 9 residues pruned to eliminate duplicates Z: 6 2.499 1.993 0.771 0.123 0.400 0.200 N 1.270 Z: 20 10.724 1.939 0.366 0.370 0.789 0.368 CB 1.353 20 residues pruned to eliminate duplicates Z: 8 5.523 1.814 0.097 0.539 1.000 0.286 CB 1.009 8 residues pruned to eliminate duplicates Z: 7 4.666 1.785 0.790 0.424 0.500 0.500 CB 1.290 9 1.776 1.539 0.377 0.247 0.500 0.250 CB 0.794 ? Z: 16 7.383 1.694 0.502 0.294 0.733 0.467 CB 1.288 16 residues pruned to eliminate duplicates Z: 13 8.902 1.866 0.208 0.686 0.917 0.667 CB 1.048 13 residues pruned to eliminate duplicates 7 1.352 1.715 0.535 0.091 0.333 0.333 CB 1.065 ? Z: 8 2.982 1.593 0.717 0.162 0.571 0.286 CB 1.089 Z: 9 4.208 1.409 0.742 0.414 0.625 0.250 N 1.062 Z: 7 2.745 1.464 0.356 0.494 0.833 0.167 CB 0.681 Z: 6 2.661 1.246 0.290 0.542 0.800 0.800 CB 0.888 Z: 12 3.587 1.708 0.233 0.184 0.636 0.455 CB 1.181 Z: 7 2.933 1.981 0.070 0.210 0.833 0.500 N 0.954 Z: 7 2.999 1.542 0.599 0.290 0.667 0.333 CB 0.942 Z: 7 5.145 1.610 0.438 0.344 0.833 0.500 CB 1.290 Z: 9 8.295 1.679 0.868 0.491 0.750 0.375 CB 1.258 Z: 6 5.996 1.815 0.458 0.488 0.800 0.600 O 1.282 Z: 9 8.662 1.818 0.289 0.603 0.875 0.750 CB 1.354 9 residues pruned to eliminate duplicates Z: 7 2.881 1.660 0.477 0.191 1.000 0.500 CB 0.695 Z: 8 5.500 1.792 0.720 0.119 0.857 0.429 N 1.271 Using tripeptides from previous cycle as seeds Z: 8 5.485 1.550 0.610 0.322 0.857 0.429 N 1.179 7 residues pruned to eliminate duplicates Z: 6 4.951 1.756 0.634 0.587 0.600 0.600 CB 1.184 Z: 7 4.665 1.502 0.950 0.568 0.667 0.333 CB 0.913 4 residues pruned to eliminate duplicates Z: 6 2.704 1.436 0.672 0.452 0.600 0.200 CB 0.882 6 residues pruned to eliminate duplicates Z: 7 2.686 1.632 0.562 0.308 0.500 0.167 N 1.065 7 residues pruned to eliminate duplicates Z: 6 3.302 1.408 0.584 0.458 0.800 0.200 N 0.864 4 residues pruned to eliminate duplicates Z: 6 2.875 1.357 0.708 0.443 0.600 0.200 O 0.981 5 residues pruned to eliminate duplicates Z: 6 4.729 2.182 0.089 0.725 1.000 0.600 CB 0.727 6 residues pruned to eliminate duplicates Z: 7 4.194 1.994 0.177 0.644 0.833 0.833 CB 0.765 12 residues pruned to eliminate duplicates Z: 7 5.862 1.990 0.530 0.506 0.833 0.500 CB 0.937 7 residues pruned to eliminate duplicates 6 1.793 1.885 -0.408 0.456 0.800 0.400 CB 0.940 ? Z: 10 16.211 2.327 0.313 0.762 1.000 0.556 CB 1.402 10 residues pruned to eliminate duplicates Z: 10 8.727 2.161 0.642 0.413 0.667 0.333 N 1.347 10 residues pruned to eliminate duplicates Z: 9 8.607 2.285 0.219 0.297 0.875 0.250 CB 1.566 9 residues pruned to eliminate duplicates Z: 13 8.826 2.178 0.375 0.517 0.583 0.333 CB 1.433 13 residues pruned to eliminate duplicates Z: 15 12.800 2.161 0.438 0.411 0.786 0.286 CB 1.538 15 residues pruned to eliminate duplicates Z: 14 14.794 2.299 0.320 0.548 0.846 0.538 CB 1.525 14 residues pruned to eliminate duplicates Z: 11 14.149 2.353 0.547 0.561 0.800 0.600 CB 1.449 11 residues pruned to eliminate duplicates Z: 8 7.114 2.119 0.666 0.215 0.857 0.286 CB 1.243 8 residues pruned to eliminate duplicates Z: 11 9.331 2.149 0.621 0.398 0.800 0.200 CB 1.178 11 residues pruned to eliminate duplicates Z: 11 9.578 2.270 0.555 0.534 0.800 0.200 CB 1.037 11 residues pruned to eliminate duplicates Z: 13 8.414 2.182 0.381 0.470 0.750 0.250 CB 1.108 13 residues pruned to eliminate duplicates Z: 7 10.061 2.256 0.280 0.515 1.000 0.500 CB 1.402 7 residues pruned to eliminate duplicates Z: 8 7.659 2.048 0.395 0.473 0.714 0.286 CB 1.458 Z: 8 11.050 2.054 0.560 0.641 0.857 0.429 CB 1.333 8 residues pruned to eliminate duplicates Z: 10 14.481 2.250 0.699 0.713 0.667 0.667 CB 1.561 16 residues pruned to eliminate duplicates Z: 9 18.997 2.180 0.748 0.834 1.000 0.875 CB 1.322 9 residues pruned to eliminate duplicates Z: 12 16.284 1.943 0.607 0.782 1.000 0.636 CB 1.227 12 residues pruned to eliminate duplicates Z: 10 13.919 1.989 0.823 0.694 0.778 0.556 N 1.378 10 residues pruned to eliminate duplicates Z: 8 14.211 2.086 1.051 0.735 0.714 0.429 CB 1.424 8 residues pruned to eliminate duplicates Z: 10 7.137 2.008 0.734 0.380 0.556 0.444 CB 1.397 10 residues pruned to eliminate duplicates Z: 7 6.282 2.074 0.454 0.425 0.667 0.333 CB 1.380 Z: 9 18.576 1.939 0.469 0.859 1.000 0.750 CB 1.697 10 residues pruned to eliminate duplicates Z: 9 11.311 2.083 0.444 0.520 0.750 0.500 CB 1.738 9 residues pruned to eliminate duplicates Z: 9 9.955 2.082 0.301 0.559 0.750 0.500 CB 1.636 9 residues pruned to eliminate duplicates Z: 9 10.655 2.080 0.301 0.507 0.875 0.375 CB 1.580 9 residues pruned to eliminate duplicates Z: 6 15.737 2.155 0.662 0.665 1.000 0.400 CB 1.687 6 residues pruned to eliminate duplicates Z: 9 12.643 2.026 0.386 0.616 0.875 0.500 N 1.631 16 residues pruned to eliminate duplicates Z: 7 13.136 2.012 0.515 0.805 0.833 0.667 CB 1.618 7 residues pruned to eliminate duplicates Z: 8 4.579 1.583 0.386 0.266 0.857 0.429 CB 1.202 Z: 9 5.098 1.517 0.335 0.585 0.750 0.500 O 1.094 6 residues pruned to eliminate duplicates Z: 9 8.559 1.906 0.416 0.531 0.875 0.375 CB 1.243 17 residues pruned to eliminate duplicates Z: 7 6.658 2.029 0.594 0.662 0.667 0.333 CB 1.085 7 residues pruned to eliminate duplicates Z: 9 5.585 1.974 0.168 0.344 0.750 0.250 CB 1.354 9 residues pruned to eliminate duplicates Z: 7 7.947 2.167 0.288 0.455 0.833 0.333 CB 1.460 7 residues pruned to eliminate duplicates Z: 7 9.983 2.168 0.252 0.505 1.000 0.500 N 1.494 7 residues pruned to eliminate duplicates Z: 12 14.868 2.016 0.210 0.678 1.000 0.636 N 1.560 11 residues pruned to eliminate duplicates Z: 10 7.559 1.878 -0.085 0.656 0.889 0.667 CB 1.427 10 residues pruned to eliminate duplicates Z: 10 12.320 2.027 0.216 0.593 1.000 0.556 CB 1.525 10 residues pruned to eliminate duplicates Z: 10 10.800 2.037 0.118 0.564 1.000 0.556 N 1.486 10 residues pruned to eliminate duplicates Z: 10 8.972 2.045 -0.008 0.615 1.000 0.556 CB 1.322 10 residues pruned to eliminate duplicates Z: 11 8.829 1.991 0.143 0.508 0.900 0.500 N 1.353 11 residues pruned to eliminate duplicates Z: 13 6.493 1.801 0.125 0.429 0.833 0.333 CB 1.195 13 residues pruned to eliminate duplicates Z: 10 4.933 2.009 -0.052 0.478 0.667 0.222 N 1.324 10 residues pruned to eliminate duplicates Z: 10 10.165 1.962 0.440 0.510 0.889 0.556 CB 1.336 10 residues pruned to eliminate duplicates Z: 11 10.560 1.974 0.323 0.511 0.900 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 8 8.325 2.365 0.057 0.719 0.714 0.286 CB 1.446 8 residues pruned to eliminate duplicates Z: 9 8.210 2.072 0.198 0.485 0.875 0.500 CB 1.356 10 residues pruned to eliminate duplicates Z: 11 11.769 2.225 -0.051 0.741 1.000 0.600 CB 1.420 11 residues pruned to eliminate duplicates Z: 9 8.985 2.158 -0.064 0.702 1.000 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 8 10.260 2.308 -0.022 0.860 1.000 0.857 CB 1.263 8 residues pruned to eliminate duplicates Z: 11 10.852 2.252 0.057 0.729 0.900 0.700 CB 1.302 11 residues pruned to eliminate duplicates Z: 9 10.210 2.283 0.186 0.803 0.875 0.625 CB 1.170 9 residues pruned to eliminate duplicates Z: 10 12.363 2.271 0.321 0.706 0.889 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 12 9.702 2.114 0.081 0.698 0.818 0.545 CB 1.306 12 residues pruned to eliminate duplicates Z: 11 10.297 1.909 0.257 0.404 1.000 0.400 O 1.502 11 residues pruned to eliminate duplicates Z: 25 16.834 2.026 0.463 0.442 0.875 0.583 CB 1.406 27 residues pruned to eliminate duplicates Z: 6 5.311 1.916 0.355 0.223 0.800 0.600 CB 1.581 6 residues pruned to eliminate duplicates Z: 13 16.522 2.227 0.561 0.671 0.833 0.667 CB 1.406 13 residues pruned to eliminate duplicates Z: 14 15.935 2.144 0.317 0.681 0.923 0.462 CB 1.435 14 residues pruned to eliminate duplicates Z: 12 19.359 2.301 0.499 0.673 1.000 0.636 CB 1.443 12 residues pruned to eliminate duplicates Z: 6 7.940 1.893 0.648 0.370 0.800 0.400 N 1.635 6 residues pruned to eliminate duplicates Z: 10 17.326 2.063 0.585 0.768 0.889 0.778 CB 1.567 10 residues pruned to eliminate duplicates Z: 8 18.758 2.236 0.559 0.755 1.000 0.714 CB 1.621 8 residues pruned to eliminate duplicates Z: 14 11.688 1.850 0.595 0.457 0.846 0.538 N 1.356 12 residues pruned to eliminate duplicates Z: 11 12.285 1.970 0.510 0.683 0.800 0.600 CB 1.380 13 residues pruned to eliminate duplicates Z: 8 19.181 2.149 0.722 0.756 1.000 0.571 N 1.560 8 residues pruned to eliminate duplicates Z: 10 23.059 2.191 0.820 0.638 1.000 0.556 CB 1.694 11 residues pruned to eliminate duplicates Z: 9 7.477 2.147 0.344 0.339 0.625 0.375 CB 1.748 9 residues pruned to eliminate duplicates Z: 11 22.661 2.209 0.679 0.626 1.000 0.400 CB 1.716 10 residues pruned to eliminate duplicates Z: 12 17.437 1.987 0.595 0.601 1.000 0.636 N 1.506 12 residues pruned to eliminate duplicates Z: 11 15.453 1.979 0.574 0.618 0.900 0.800 CB 1.559 11 residues pruned to eliminate duplicates Z: 7 6.557 1.790 0.608 0.307 0.833 0.500 N 1.384 Z: 12 15.920 1.922 0.304 0.804 0.909 0.818 CB 1.616 19 residues pruned to eliminate duplicates Z: 10 8.646 1.786 0.522 0.634 0.778 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 14 12.818 1.735 0.978 0.589 0.692 0.308 N 1.374 14 residues pruned to eliminate duplicates Z: 11 11.406 1.847 0.601 0.498 0.900 0.600 CB 1.358 11 residues pruned to eliminate duplicates Z: 12 10.657 1.956 0.329 0.515 0.818 0.545 CB 1.488 12 residues pruned to eliminate duplicates Z: 9 5.958 1.911 0.365 0.482 0.625 0.500 CB 1.316 9 residues pruned to eliminate duplicates Z: 12 10.204 2.017 0.214 0.514 0.818 0.364 CB 1.514 12 residues pruned to eliminate duplicates Z: 7 10.421 1.958 0.403 0.631 0.833 0.333 N 1.643 7 residues pruned to eliminate duplicates Z: 10 8.820 2.032 0.249 0.496 0.778 0.444 CB 1.495 10 residues pruned to eliminate duplicates Z: 10 9.721 2.021 0.193 0.499 0.889 0.667 CB 1.513 10 residues pruned to eliminate duplicates Z: 13 6.125 1.835 0.140 0.352 0.667 0.250 N 1.487 13 residues pruned to eliminate duplicates Z: 16 4.557 1.889 0.207 0.218 0.600 0.200 CB 1.197 5 residues pruned to eliminate duplicates Z: 24 6.449 1.901 0.445 0.223 0.565 0.217 CB 1.198 32 residues pruned to eliminate duplicates Z: 6 2.235 2.109 -0.037 0.171 0.600 0.200 CB 1.222 6 residues pruned to eliminate duplicates Z: 7 3.487 2.135 0.072 0.211 0.667 0.167 CB 1.313 7 residues pruned to eliminate duplicates Z: 8 6.777 2.083 0.288 0.369 0.714 0.143 CB 1.538 8 residues pruned to eliminate duplicates Z: 7 7.708 2.117 0.289 0.421 0.833 0.333 CB 1.502 8 residues pruned to eliminate duplicates Z: 7 3.556 1.944 0.307 0.356 0.500 0.333 CB 1.335 6 residues pruned to eliminate duplicates Z: 9 4.867 1.851 0.616 0.328 0.500 0.125 CB 1.389 9 residues pruned to eliminate duplicates Z: 10 14.785 2.207 0.425 0.473 1.000 0.444 O 1.610 10 residues pruned to eliminate duplicates Z: 9 12.321 2.143 0.439 0.405 0.875 0.375 CB 1.784 9 residues pruned to eliminate duplicates Z: 11 12.746 2.074 0.317 0.633 0.800 0.500 CB 1.628 11 residues pruned to eliminate duplicates Z: 11 13.057 2.166 0.427 0.451 0.900 0.400 CB 1.560 11 residues pruned to eliminate duplicates Z: 9 8.922 2.355 0.480 0.286 0.625 0.250 CB 1.842 9 residues pruned to eliminate duplicates Z: 11 13.294 2.192 0.460 0.382 0.900 0.300 CB 1.655 11 residues pruned to eliminate duplicates Z: 8 12.574 1.923 0.823 0.526 0.857 0.571 N 1.542 9 residues pruned to eliminate duplicates Z: 12 16.564 2.167 0.724 0.513 0.818 0.273 CB 1.614 18 residues pruned to eliminate duplicates Z: 6 5.751 1.670 0.309 0.285 1.000 0.800 O 1.499 4 residues pruned to eliminate duplicates Z: 6 3.279 1.585 0.287 0.524 0.800 0.400 O 0.877 8 1.958 1.820 0.215 0.234 0.429 0.000 O 1.065 ? Z: 7 2.722 1.761 0.370 0.344 0.667 0.000 O 0.818 7 residues pruned to eliminate duplicates Z: 8 6.579 1.864 0.359 0.545 0.857 0.286 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 7.522 1.809 0.438 0.534 0.857 0.714 CB 1.232 8 residues pruned to eliminate duplicates Z: 11 6.196 1.843 0.240 0.506 0.800 0.400 CB 1.065 11 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 11 D: 6 E: 9 F: 10 G: 10 H: 8 I: 12 J: 12 K: 25 L: 11 M: 24 N: 13 O: 9 CC for partial structure against native data = 13.67 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.564, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.639, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.663, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.650, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2749 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 581 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 15.167 2.343 0.304 0.691 0.750 0.583 CB 1.604 B: 10 10.911 2.028 0.502 0.786 0.889 0.889 CB 1.044 C: 9 6.451 1.854 0.282 0.467 0.750 0.250 CB 1.324 D: 7 7.120 2.200 0.445 0.791 0.667 0.500 CB 1.062 E: 11 16.030 2.379 0.488 0.667 0.900 0.500 CB 1.364 11 residues pruned to eliminate duplicates F: 9 8.010 1.961 0.515 0.798 1.000 0.750 CB 0.734 G: 8 3.750 2.002 -0.226 0.583 0.714 0.429 CB 1.182 H: 11 14.752 2.174 0.215 0.721 0.900 0.700 CB 1.606 I: 10 14.323 2.319 0.343 0.790 0.889 0.556 CB 1.338 J: 11 20.695 2.467 0.737 0.748 0.700 0.700 CB 1.748 13 residues pruned to eliminate duplicates K: 9 8.546 1.620 0.873 0.622 0.750 0.375 O 1.184 L: 7 11.875 2.192 0.507 0.492 0.833 0.500 CB 1.775 M: 10 9.705 1.530 0.786 0.640 0.889 0.333 O 1.168 9 residues pruned to eliminate duplicates N: 10 16.709 2.035 0.764 0.681 1.000 0.444 CB 1.314 O: 11 11.407 1.890 0.546 0.761 0.800 0.500 CB 1.224 P: 7 7.141 2.095 0.396 0.814 1.000 1.000 CB 0.758 7 residues pruned to eliminate duplicates Q: 10 12.882 1.995 0.526 0.689 0.889 0.556 CB 1.334 R: 10 10.708 2.022 0.440 0.608 0.889 0.556 CB 1.245 10 residues pruned to eliminate duplicates S: 6 3.006 2.188 0.661 0.599 0.800 0.800 CB 0.421 6 residues pruned to eliminate duplicates T: 9 17.071 2.123 0.380 0.818 1.000 0.875 CB 1.563 10 residues pruned to eliminate duplicates U: 8 6.598 2.049 0.195 0.556 0.714 0.571 CB 1.351 7 residues pruned to eliminate duplicates V: 8 10.460 1.825 0.460 0.823 1.000 0.714 N 1.121 W: 8 4.593 1.790 -0.016 0.300 0.857 0.429 CB 1.437 X: 11 14.169 1.789 0.560 0.720 1.000 0.600 CB 1.316 Y: 6 5.732 1.842 0.351 0.429 0.800 0.600 CB 1.387 Z: 8 7.294 1.891 0.136 0.632 0.857 0.571 CB 1.321 Z: 6 3.950 2.014 -0.108 0.454 0.800 0.600 CB 1.289 5 residues pruned to eliminate duplicates Z: 7 9.267 1.959 0.330 0.601 1.000 0.500 CB 1.319 Z: 7 15.335 2.104 0.466 0.842 1.000 0.833 CB 1.513 8 residues pruned to eliminate duplicates Z: 9 12.556 1.993 0.419 0.769 1.000 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 11 13.204 2.282 0.283 0.433 0.800 0.500 CB 1.913 11 residues pruned to eliminate duplicates Z: 6 3.874 2.207 0.152 0.803 0.800 0.600 CB 0.654 6 residues pruned to eliminate duplicates Z: 6 5.303 1.915 0.277 0.352 0.800 0.200 O 1.423 5 residues pruned to eliminate duplicates Z: 8 5.428 1.784 0.097 0.469 0.714 0.429 O 1.515 Z: 8 5.686 1.715 0.431 0.690 0.571 0.429 O 1.288 Z: 9 12.641 2.175 0.810 0.599 0.750 0.500 N 1.378 Z: 11 11.538 1.847 0.420 0.723 0.900 0.700 CB 1.264 11 residues pruned to eliminate duplicates Z: 9 5.067 1.536 0.428 0.298 0.750 0.250 CB 1.365 Z: 6 3.092 1.846 0.571 0.704 0.600 0.400 CB 0.660 Z: 7 6.575 1.621 0.556 0.626 0.833 0.500 CB 1.134 Z: 13 11.324 2.237 0.708 0.732 0.667 0.500 CB 1.041 12 residues pruned to eliminate duplicates Z: 15 8.150 1.941 0.531 0.135 0.786 0.286 CB 1.468 Z: 11 5.672 1.920 0.144 0.352 0.800 0.300 CB 1.198 Z: 8 3.892 1.564 0.165 0.674 0.857 0.286 N 0.802 Z: 9 10.314 2.044 0.206 0.825 0.875 0.875 CB 1.276 9 residues pruned to eliminate duplicates Z: 6 9.946 1.979 0.719 0.817 1.000 1.000 CB 0.993 Z: 6 4.879 2.011 0.199 0.279 1.000 0.800 CB 1.161 Z: 7 6.814 1.742 0.409 0.676 0.833 0.667 O 1.156 7 residues pruned to eliminate duplicates Z: 8 6.915 1.896 0.493 0.336 0.857 0.571 N 1.288 Z: 7 2.295 1.342 0.559 0.390 0.667 0.667 N 0.755 Z: 8 7.297 1.935 0.208 0.636 0.714 0.714 N 1.455 8 residues pruned to eliminate duplicates Z: 7 2.071 1.717 0.412 0.281 0.500 0.333 CB 0.893 Z: 10 16.193 1.930 0.694 0.823 0.889 0.778 CB 1.404 10 residues pruned to eliminate duplicates Z: 10 8.704 1.847 0.223 0.608 0.889 0.667 CB 1.304 10 residues pruned to eliminate duplicates 6 1.743 1.654 0.183 0.384 0.600 0.200 N 0.750 ? Z: 10 8.114 1.568 0.125 0.828 1.000 0.667 CB 1.154 8 residues pruned to eliminate duplicates Z: 9 6.834 1.942 0.482 0.428 0.625 0.375 CB 1.447 Z: 7 5.581 2.412 0.234 0.520 0.500 0.333 N 1.500 Z: 6 6.117 1.554 0.482 0.617 0.800 0.400 O 1.329 Z: 7 4.771 1.426 1.014 0.578 1.000 0.500 CB 0.629 Z: 6 3.863 1.492 0.783 0.460 1.000 0.600 CB 0.677 Z: 8 10.332 1.959 0.331 0.845 0.714 0.714 N 1.559 8 residues pruned to eliminate duplicates Z: 10 8.156 1.716 0.372 0.690 0.778 0.556 N 1.248 Z: 6 3.616 1.728 0.228 0.375 0.600 0.400 C 1.450 Z: 8 4.755 1.786 0.474 0.278 0.714 0.429 CB 1.228 Z: 7 8.425 1.669 0.392 0.724 1.000 0.833 CB 1.209 Z: 8 8.613 2.048 0.806 0.798 0.571 0.571 CB 1.187 Z: 6 2.148 1.471 0.311 0.447 0.800 0.400 CB 0.657 Z: 6 9.417 2.114 0.834 0.860 1.000 0.800 CB 0.799 6 residues pruned to eliminate duplicates Z: 8 4.644 1.896 0.347 0.350 0.714 0.714 N 1.133 8 residues pruned to eliminate duplicates Z: 8 6.234 1.875 0.108 0.453 1.000 0.286 CB 1.190 8 residues pruned to eliminate duplicates Z: 9 11.327 1.790 0.429 0.871 1.000 0.625 CB 1.142 9 residues pruned to eliminate duplicates Z: 8 7.555 1.984 0.216 0.441 0.857 0.429 CB 1.467 Z: 13 18.367 2.204 0.668 0.660 0.833 0.500 CB 1.492 13 residues pruned to eliminate duplicates Z: 7 5.341 1.957 0.033 0.300 1.000 0.500 CB 1.349 Z: 8 2.378 1.634 -0.020 0.321 0.571 0.286 CB 1.196 8 residues pruned to eliminate duplicates Z: 10 2.833 1.686 0.743 0.119 0.556 0.333 CB 0.935 Z: 9 7.558 1.693 0.381 0.495 0.875 0.500 O 1.312 9 residues pruned to eliminate duplicates Z: 12 17.097 2.166 0.344 0.815 1.000 0.636 CB 1.346 14 residues pruned to eliminate duplicates Z: 8 3.343 1.642 0.188 0.259 0.714 0.286 CB 1.195 Z: 10 4.386 1.867 0.553 0.257 0.667 0.333 CB 0.999 Z: 10 6.701 1.843 0.398 0.772 0.889 0.667 CB 0.767 14 residues pruned to eliminate duplicates Z: 11 7.959 2.155 0.215 0.501 0.700 0.400 CB 1.372 11 residues pruned to eliminate duplicates Z: 6 2.590 1.264 0.916 0.298 0.800 0.400 CB 0.750 Z: 7 5.012 1.655 1.103 0.574 0.833 0.833 CB 0.657 Z: 6 5.948 2.012 0.320 0.590 0.800 0.400 CB 1.149 Z: 6 2.187 1.702 -0.017 0.487 0.800 0.400 CB 0.740 Z: 9 2.871 1.445 0.583 0.397 0.750 0.250 N 0.660 Z: 10 3.565 1.581 0.309 0.357 0.556 0.333 CB 1.205 Z: 7 5.015 1.398 0.552 0.492 1.000 0.667 CB 0.952 Z: 6 2.260 1.328 0.194 0.566 0.800 0.400 C 0.747 Z: 8 7.052 1.755 0.539 0.826 1.000 1.000 CB 0.744 Z: 8 6.311 1.633 0.334 0.468 0.857 0.857 N 1.320 5 residues pruned to eliminate duplicates Z: 6 5.900 1.876 0.185 0.650 0.800 0.600 CB 1.290 10 1.693 1.316 0.110 0.254 0.556 0.333 CB 0.922 ? Z: 10 4.561 1.672 0.312 0.388 0.778 0.556 CB 1.003 10 residues pruned to eliminate duplicates Z: 6 6.882 1.479 0.680 0.685 1.000 0.400 CB 1.045 Z: 10 6.842 1.799 0.183 0.406 0.778 0.444 O 1.522 6 residues pruned to eliminate duplicates Z: 6 3.901 1.762 0.646 0.626 0.800 0.600 CB 0.667 Z: 9 3.941 1.616 0.347 0.254 0.875 0.250 CB 0.971 9 residues pruned to eliminate duplicates Z: 6 7.601 1.868 0.327 0.657 1.000 0.600 CB 1.186 6 1.584 1.296 0.446 0.295 0.600 0.400 CB 0.792 ? Z: 7 4.221 1.708 0.160 0.398 0.833 0.500 CB 1.162 Z: 6 5.255 1.961 0.374 0.496 0.600 0.600 CB 1.460 Z: 8 4.856 1.644 0.359 0.382 0.857 0.571 CB 1.087 Z: 13 3.928 1.408 0.383 0.280 0.750 0.167 N 0.995 8 residues pruned to eliminate duplicates Z: 7 2.778 1.780 -0.242 0.718 0.667 0.667 CB 1.035 7 residues pruned to eliminate duplicates Z: 13 9.410 2.114 0.462 0.496 0.750 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 7 10.265 1.863 0.474 0.862 1.000 0.833 CB 1.121 11 residues pruned to eliminate duplicates Z: 9 4.052 1.431 0.464 0.435 0.750 0.500 CB 0.975 9 residues pruned to eliminate duplicates Z: 6 3.348 1.574 0.472 0.470 0.800 0.600 CB 0.832 Z: 6 3.819 1.867 -0.200 0.862 1.000 0.800 CB 0.839 5 residues pruned to eliminate duplicates Z: 7 5.259 1.759 0.428 0.392 0.667 0.500 CB 1.437 Z: 7 5.569 1.507 0.627 0.204 1.000 0.333 N 1.317 6 1.291 1.383 -0.054 0.298 0.600 0.400 CB 0.922 ? Z: 8 5.973 2.058 0.025 0.362 0.857 0.286 CB 1.448 7 residues pruned to eliminate duplicates Z: 7 3.653 1.292 0.483 0.370 0.833 0.500 O 1.073 Z: 8 5.744 1.797 0.312 0.382 0.714 0.571 O 1.460 6 residues pruned to eliminate duplicates Z: 11 12.068 2.033 0.823 0.555 0.800 0.700 CB 1.221 17 residues pruned to eliminate duplicates Z: 6 4.181 1.558 0.761 0.469 0.800 0.600 N 0.879 Z: 6 8.396 1.700 1.093 0.419 1.000 0.400 CB 1.148 Z: 8 9.516 1.757 0.495 0.537 0.857 0.286 N 1.540 Z: 15 12.542 2.141 0.225 0.455 0.857 0.429 CB 1.562 15 residues pruned to eliminate duplicates Z: 6 5.213 1.627 0.302 0.586 0.800 0.800 O 1.267 Z: 8 3.396 1.529 0.396 0.283 0.714 0.286 CA 1.075 Z: 19 10.479 1.879 0.553 0.444 0.889 0.389 CB 1.008 26 residues pruned to eliminate duplicates Z: 13 7.643 2.057 0.657 0.326 0.583 0.333 CB 1.343 13 residues pruned to eliminate duplicates Z: 7 4.419 1.559 0.395 0.490 0.833 0.667 CB 1.006 Z: 9 6.276 1.769 0.562 0.355 0.750 0.500 CB 1.252 Z: 8 2.981 1.506 0.305 0.209 0.714 0.286 CB 1.133 Z: 14 14.537 1.993 0.649 0.362 0.923 0.615 CB 1.542 22 residues pruned to eliminate duplicates Z: 9 3.211 1.662 0.508 0.205 0.500 0.375 CB 1.286 Z: 13 6.636 1.827 0.305 0.577 0.750 0.500 CB 0.995 13 residues pruned to eliminate duplicates 6 1.879 1.178 0.323 0.460 0.600 0.600 N 0.937 ? Z: 12 8.175 1.845 0.499 0.480 0.818 0.545 CB 1.112 11 residues pruned to eliminate duplicates Z: 10 5.983 1.994 0.596 0.206 0.556 0.222 CB 1.598 Z: 6 7.101 1.569 0.330 0.740 1.000 0.600 CB 1.228 Z: 6 3.235 1.431 0.179 0.495 0.800 0.600 CB 1.076 Z: 14 8.472 1.735 0.446 0.470 0.769 0.385 CB 1.255 10 residues pruned to eliminate duplicates Z: 11 4.779 1.654 0.562 0.253 0.600 0.300 O 1.295 11 residues pruned to eliminate duplicates Z: 11 5.769 2.125 0.351 0.369 0.800 0.300 CB 0.915 7 residues pruned to eliminate duplicates Z: 8 7.448 1.987 0.446 0.554 1.000 0.429 O 0.930 8 residues pruned to eliminate duplicates 6 1.286 1.421 0.347 0.204 0.400 0.200 CB 1.067 ? Z: 8 2.294 1.955 0.351 0.168 0.714 0.286 CB 0.688 Z: 12 2.080 1.690 0.313 0.128 0.636 0.182 CB 0.707 Using tripeptides from previous cycle as seeds Z: 6 7.040 2.302 0.492 0.704 0.800 0.200 CB 0.951 8 residues pruned to eliminate duplicates Z: 7 9.627 2.182 0.620 0.780 0.833 0.667 CB 1.043 6 residues pruned to eliminate duplicates Z: 9 12.369 2.008 0.423 0.806 0.875 0.250 CB 1.340 8 residues pruned to eliminate duplicates Z: 8 13.067 2.075 0.794 0.730 0.857 0.571 CB 1.258 8 residues pruned to eliminate duplicates Z: 9 11.178 1.964 1.009 0.607 0.875 0.375 CB 1.034 9 residues pruned to eliminate duplicates Z: 6 2.467 1.734 0.150 0.236 0.800 0.600 CB 0.939 Z: 7 4.291 2.013 -0.038 0.369 0.833 0.333 CB 1.249 12 residues pruned to eliminate duplicates Z: 12 10.610 2.250 0.488 0.436 0.636 0.182 CB 1.605 12 residues pruned to eliminate duplicates Z: 12 12.309 2.452 0.399 0.491 0.727 0.545 CB 1.502 37 residues pruned to eliminate duplicates Z: 12 17.102 2.360 0.350 0.664 0.818 0.636 CB 1.699 14 residues pruned to eliminate duplicates Z: 11 13.823 2.398 0.529 0.607 0.700 0.400 CB 1.538 11 residues pruned to eliminate duplicates Z: 14 13.348 2.227 0.426 0.412 0.846 0.385 CB 1.511 14 residues pruned to eliminate duplicates Z: 12 16.032 2.491 0.408 0.474 0.818 0.455 CB 1.729 12 residues pruned to eliminate duplicates Z: 11 19.525 2.580 0.381 0.557 0.900 0.500 CB 1.823 11 residues pruned to eliminate duplicates Z: 13 10.232 2.029 0.800 0.310 0.667 0.167 CB 1.498 13 residues pruned to eliminate duplicates Z: 8 4.455 1.588 0.270 0.434 0.857 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 9 3.437 1.635 0.115 0.665 0.500 0.500 O 1.144 9 residues pruned to eliminate duplicates Z: 7 6.332 1.730 0.264 0.546 0.833 0.500 O 1.356 Z: 9 7.588 1.676 0.586 0.460 0.875 0.250 O 1.202 17 residues pruned to eliminate duplicates Z: 7 3.975 1.623 0.770 0.455 0.500 0.333 CB 1.183 7 residues pruned to eliminate duplicates Z: 7 8.530 1.649 0.841 0.623 0.833 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 6 3.748 1.651 0.569 0.367 0.600 0.200 O 1.243 6 residues pruned to eliminate duplicates Z: 10 11.771 2.226 0.412 0.458 0.889 0.556 CB 1.465 Z: 10 13.305 2.048 0.738 0.776 0.778 0.444 CB 1.255 11 residues pruned to eliminate duplicates Z: 6 7.666 1.754 0.949 0.632 0.800 0.800 N 1.108 6 residues pruned to eliminate duplicates Z: 11 14.372 2.170 0.566 0.635 0.800 0.700 CB 1.473 9 residues pruned to eliminate duplicates Z: 11 18.891 1.981 0.839 0.854 1.000 0.900 CB 1.211 10 residues pruned to eliminate duplicates Z: 9 13.846 2.094 0.776 0.805 1.000 0.750 CB 1.009 10 residues pruned to eliminate duplicates Z: 12 16.781 2.041 0.692 0.751 0.909 0.727 CB 1.289 12 residues pruned to eliminate duplicates Z: 6 4.437 1.836 0.167 0.618 0.600 0.400 CB 1.381 6 residues pruned to eliminate duplicates Z: 8 12.961 1.975 0.662 0.578 0.857 0.571 CB 1.615 8 residues pruned to eliminate duplicates Z: 8 10.061 1.840 0.371 0.872 0.857 0.714 O 1.282 8 residues pruned to eliminate duplicates Z: 10 10.532 1.798 0.626 0.469 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates Z: 7 8.784 1.923 0.379 0.547 0.833 0.333 CB 1.550 7 residues pruned to eliminate duplicates Z: 7 10.502 1.908 0.674 0.547 0.833 0.500 CB 1.539 7 residues pruned to eliminate duplicates Z: 6 5.221 1.811 0.095 0.670 0.800 0.800 N 1.258 6 residues pruned to eliminate duplicates Z: 9 4.789 1.723 0.555 0.345 0.750 0.125 CB 0.997 Z: 12 10.280 1.737 0.287 0.800 0.818 0.273 CB 1.303 17 residues pruned to eliminate duplicates Z: 14 10.042 1.652 0.677 0.735 0.769 0.538 CB 1.058 12 residues pruned to eliminate duplicates Z: 12 6.651 1.690 0.769 0.671 0.636 0.455 CB 0.900 12 residues pruned to eliminate duplicates Z: 11 4.788 1.724 0.370 0.362 0.900 0.400 CB 0.826 11 residues pruned to eliminate duplicates Z: 7 6.839 2.076 0.494 0.615 0.667 0.500 CB 1.211 7 residues pruned to eliminate duplicates Z: 6 5.965 2.156 0.254 0.549 0.800 0.200 CB 1.175 6 residues pruned to eliminate duplicates Z: 8 5.762 1.937 0.260 0.520 0.857 0.286 CB 1.022 8 residues pruned to eliminate duplicates Z: 7 8.291 2.119 0.675 0.764 0.833 0.500 CB 0.906 7 residues pruned to eliminate duplicates Z: 8 9.650 2.192 0.303 0.559 0.857 0.571 CB 1.406 8 residues pruned to eliminate duplicates Z: 11 11.384 2.141 0.203 0.572 0.900 0.500 CB 1.449 11 residues pruned to eliminate duplicates Z: 9 10.493 2.061 0.253 0.729 1.000 0.750 CB 1.169 10 residues pruned to eliminate duplicates Z: 8 11.016 2.230 0.207 0.592 1.000 0.571 CB 1.416 8 residues pruned to eliminate duplicates Z: 12 13.706 2.128 0.336 0.587 0.909 0.455 CB 1.471 11 residues pruned to eliminate duplicates Z: 8 10.491 2.228 0.272 0.586 1.000 0.429 CB 1.289 8 residues pruned to eliminate duplicates Z: 14 10.646 1.984 0.433 0.538 0.769 0.385 CB 1.301 12 residues pruned to eliminate duplicates Z: 9 9.079 2.073 0.555 0.454 0.875 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 13 11.941 2.069 0.538 0.506 0.750 0.667 CB 1.436 15 residues pruned to eliminate duplicates Z: 10 12.082 2.049 0.422 0.742 1.000 0.333 CB 1.113 10 residues pruned to eliminate duplicates Z: 8 4.862 2.013 0.034 0.329 0.857 0.286 N 1.243 8 residues pruned to eliminate duplicates Z: 11 6.417 1.933 0.101 0.490 0.700 0.400 CB 1.376 11 residues pruned to eliminate duplicates Z: 11 9.896 1.993 0.308 0.411 1.000 0.400 CB 1.318 Z: 11 8.814 1.976 0.016 0.675 1.000 0.700 CB 1.181 8 residues pruned to eliminate duplicates Z: 10 12.279 2.016 0.435 0.439 1.000 0.333 N 1.507 24 residues pruned to eliminate duplicates Z: 10 9.559 2.036 0.340 0.437 0.778 0.556 N 1.602 Z: 13 10.156 1.800 0.409 0.622 0.917 0.667 CB 1.124 23 residues pruned to eliminate duplicates Z: 19 8.470 1.869 0.180 0.340 0.778 0.333 N 1.386 19 residues pruned to eliminate duplicates Z: 21 11.493 2.089 0.360 0.402 0.700 0.400 CB 1.432 21 residues pruned to eliminate duplicates Z: 13 18.397 2.160 0.631 0.635 0.917 0.500 CB 1.449 13 residues pruned to eliminate duplicates Z: 6 3.838 1.730 0.415 0.333 0.600 0.400 O 1.403 6 residues pruned to eliminate duplicates Z: 17 11.510 1.927 0.331 0.496 0.812 0.500 CB 1.386 17 residues pruned to eliminate duplicates Z: 6 5.227 1.544 0.663 0.596 1.000 0.600 O 0.830 6 residues pruned to eliminate duplicates Z: 13 17.709 2.142 0.440 0.672 0.917 0.583 CB 1.543 13 residues pruned to eliminate duplicates Z: 14 13.293 2.032 0.383 0.416 0.846 0.154 CB 1.692 14 residues pruned to eliminate duplicates Z: 14 12.827 2.035 0.490 0.483 0.769 0.308 CB 1.551 14 residues pruned to eliminate duplicates Z: 11 15.216 2.199 0.546 0.499 0.900 0.600 CB 1.575 9 residues pruned to eliminate duplicates Z: 10 16.677 1.940 0.637 0.800 1.000 0.667 CB 1.346 12 residues pruned to eliminate duplicates Z: 10 19.139 2.255 0.687 0.660 0.889 0.556 CB 1.626 8 residues pruned to eliminate duplicates Z: 9 18.807 2.167 0.658 0.785 1.000 0.750 CB 1.440 9 residues pruned to eliminate duplicates Z: 10 15.248 2.013 0.701 0.722 0.889 0.667 CB 1.366 10 residues pruned to eliminate duplicates Z: 10 16.793 2.215 0.635 0.615 0.889 0.444 CB 1.559 10 residues pruned to eliminate duplicates Z: 10 12.197 2.121 0.575 0.534 0.778 0.556 CB 1.514 10 residues pruned to eliminate duplicates Z: 11 19.770 2.209 0.621 0.595 1.000 0.500 CB 1.595 11 residues pruned to eliminate duplicates Z: 10 10.326 1.832 0.483 0.637 0.778 0.667 N 1.433 10 residues pruned to eliminate duplicates Z: 13 8.882 1.776 0.522 0.482 0.667 0.417 N 1.449 13 residues pruned to eliminate duplicates Z: 10 9.727 1.852 0.551 0.484 0.778 0.444 CB 1.474 10 residues pruned to eliminate duplicates Z: 19 9.752 1.657 0.568 0.459 0.722 0.444 CB 1.278 18 residues pruned to eliminate duplicates Z: 12 13.852 1.856 0.387 0.687 1.000 0.455 CB 1.366 15 residues pruned to eliminate duplicates Z: 11 10.881 1.952 0.263 0.452 0.900 0.700 O 1.630 10 residues pruned to eliminate duplicates Z: 15 9.895 1.846 0.493 0.399 0.714 0.357 CB 1.495 15 residues pruned to eliminate duplicates Z: 12 10.245 1.793 0.423 0.626 0.818 0.545 CB 1.314 12 residues pruned to eliminate duplicates Z: 14 9.113 1.841 0.513 0.413 0.769 0.538 CB 1.293 13 residues pruned to eliminate duplicates Z: 11 11.979 1.950 0.487 0.660 0.800 0.500 CB 1.407 11 residues pruned to eliminate duplicates Z: 17 7.943 1.950 0.395 0.342 0.625 0.312 CB 1.386 17 residues pruned to eliminate duplicates Z: 25 9.218 1.915 0.330 0.279 0.750 0.292 CB 1.263 24 residues pruned to eliminate duplicates Z: 8 6.634 2.086 0.316 0.410 0.714 0.429 O 1.405 Z: 9 19.908 2.286 0.637 0.570 1.000 0.250 CB 1.759 8 residues pruned to eliminate duplicates Z: 11 15.928 2.090 0.455 0.686 0.800 0.400 N 1.746 11 residues pruned to eliminate duplicates Z: 11 14.726 2.302 0.404 0.420 0.900 0.500 N 1.740 21 residues pruned to eliminate duplicates Z: 11 12.775 2.176 0.514 0.476 0.900 0.500 CB 1.396 11 residues pruned to eliminate duplicates Z: 14 14.888 2.060 0.581 0.413 0.846 0.462 N 1.641 12 residues pruned to eliminate duplicates Z: 10 11.814 1.998 0.917 0.683 0.667 0.556 N 1.304 10 residues pruned to eliminate duplicates Z: 13 15.020 2.203 0.565 0.442 0.750 0.333 CB 1.779 13 residues pruned to eliminate duplicates Z: 13 15.929 2.174 0.602 0.438 0.833 0.417 CB 1.690 14 residues pruned to eliminate duplicates Z: 13 11.818 1.996 0.465 0.492 0.833 0.250 CB 1.412 12 residues pruned to eliminate duplicates Z: 9 10.482 1.807 0.449 0.727 0.875 0.750 N 1.318 9 residues pruned to eliminate duplicates Z: 9 8.818 1.858 0.099 0.678 1.000 0.625 CB 1.296 9 residues pruned to eliminate duplicates Z: 9 9.126 1.822 -0.002 0.670 1.000 0.750 CB 1.516 9 residues pruned to eliminate duplicates Z: 11 9.877 1.716 0.082 0.709 1.000 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 7 6.242 1.800 0.283 0.487 0.833 0.500 CB 1.341 7 residues pruned to eliminate duplicates Z: 13 6.609 1.743 0.152 0.444 0.833 0.333 CB 1.208 13 residues pruned to eliminate duplicates Z: 7 4.650 1.897 0.067 0.306 0.833 0.500 N 1.397 7 residues pruned to eliminate duplicates 179 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 6 D: 9 E: 11 F: 9 G: 11 H: 7 I: 14 J: 12 K: 25 L: 11 M: 24 N: 13 O: 10 CC for partial structure against native data = 14.05 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.565, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.638, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.651, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.648, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.645, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.643, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2716 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 581 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.619 2.175 0.561 0.661 0.875 0.750 CB 1.191 B: 12 12.740 2.243 0.355 0.677 0.727 0.545 CB 1.477 C: 10 8.386 2.001 0.357 0.869 0.889 0.444 CB 0.846 10 residues pruned to eliminate duplicates D: 14 12.960 2.067 0.256 0.581 0.846 0.769 CB 1.514 E: 7 8.524 2.173 -0.086 0.683 1.000 0.500 CB 1.482 F: 9 13.888 2.371 0.017 0.772 1.000 0.375 CB 1.601 10 residues pruned to eliminate duplicates G: 7 11.018 1.875 0.480 0.773 0.833 0.833 N 1.527 H: 7 4.961 2.108 0.421 0.340 1.000 0.333 CB 0.805 I: 13 15.518 2.091 0.489 0.581 0.833 0.500 CB 1.597 14 residues pruned to eliminate duplicates J: 9 16.098 2.131 0.352 0.885 1.000 0.875 CB 1.426 K: 12 9.667 2.242 0.293 0.589 0.727 0.545 CB 1.270 12 residues pruned to eliminate duplicates L: 7 5.065 1.851 0.100 0.840 0.833 0.667 CB 0.909 M: 15 9.620 1.913 0.185 0.503 0.857 0.500 O 1.318 15 residues pruned to eliminate duplicates N: 6 16.730 2.405 0.647 0.778 1.000 0.600 CB 1.478 O: 8 6.798 1.770 0.125 0.562 0.857 0.571 O 1.418 P: 7 7.937 2.106 0.417 0.505 0.667 0.333 O 1.621 Q: 8 4.054 1.889 0.745 0.311 0.429 0.286 CB 1.338 R: 8 6.323 1.696 0.434 0.311 1.000 0.571 CB 1.211 S: 8 12.647 2.014 0.113 0.877 1.000 1.000 CB 1.549 8 residues pruned to eliminate duplicates T: 6 2.934 1.779 0.101 0.402 0.800 0.600 O 0.928 U: 10 8.573 1.697 0.252 0.640 0.889 0.778 N 1.327 7 residues pruned to eliminate duplicates V: 8 9.348 1.906 0.720 0.528 0.714 0.429 N 1.468 W: 11 15.499 1.997 0.550 0.540 0.900 0.500 O 1.692 7 residues pruned to eliminate duplicates X: 12 14.226 2.117 0.569 0.569 0.818 0.455 CB 1.476 12 residues pruned to eliminate duplicates Y: 6 4.311 2.118 0.511 0.388 0.600 0.400 CB 1.131 6 residues pruned to eliminate duplicates Z: 10 3.923 1.732 -0.015 0.278 0.889 0.444 CB 1.108 Z: 10 14.441 2.020 0.502 0.791 0.889 0.889 CB 1.382 10 residues pruned to eliminate duplicates Z: 9 10.083 2.291 0.372 0.817 0.625 0.500 CB 1.379 9 residues pruned to eliminate duplicates Z: 7 4.958 1.700 0.461 0.707 0.667 0.500 O 1.013 Z: 10 11.341 1.987 0.304 0.790 0.889 0.778 CB 1.272 10 residues pruned to eliminate duplicates Z: 8 5.365 1.815 0.329 0.529 0.571 0.429 CB 1.430 Z: 10 4.269 1.870 0.715 0.162 0.667 0.333 CB 1.006 Z: 6 6.646 1.637 0.338 0.694 1.000 0.800 CB 1.137 Z: 11 8.169 1.807 0.174 0.669 0.800 0.600 CB 1.303 Z: 9 10.416 2.015 0.325 0.865 0.875 0.750 CB 1.154 9 residues pruned to eliminate duplicates Z: 11 11.580 2.320 0.401 0.791 0.900 0.800 CB 0.970 Z: 8 9.465 2.183 0.313 0.512 0.857 0.429 CB 1.439 18 residues pruned to eliminate duplicates Z: 10 5.414 1.738 0.511 0.185 0.778 0.556 CB 1.290 Z: 7 3.757 1.704 0.299 0.387 0.667 0.333 CB 1.171 Z: 6 4.218 1.670 0.089 0.720 0.800 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 9 3.251 1.551 0.366 0.217 0.625 0.375 CB 1.211 Z: 9 2.233 1.444 0.113 0.341 0.625 0.375 CB 0.935 Z: 8 4.245 2.131 -0.271 0.720 0.714 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 6 7.145 1.927 0.352 0.768 0.800 0.800 N 1.209 Z: 6 6.691 2.082 -0.003 0.672 0.800 0.600 N 1.537 Z: 9 7.407 1.825 0.345 0.384 0.875 0.625 CB 1.380 Z: 8 2.289 1.852 0.011 0.269 0.714 0.286 CB 0.840 Z: 11 7.659 1.742 0.199 0.397 0.900 0.400 N 1.437 Z: 9 7.937 1.906 -0.076 0.718 0.875 0.625 CB 1.495 9 residues pruned to eliminate duplicates Z: 10 6.856 1.889 0.565 0.310 0.667 0.222 CB 1.431 Z: 19 11.559 1.906 0.404 0.427 0.778 0.500 CB 1.412 14 residues pruned to eliminate duplicates Z: 7 6.311 1.928 0.221 0.644 0.667 0.333 CB 1.435 Z: 7 5.403 1.748 0.617 0.550 0.667 0.333 CB 1.115 7 residues pruned to eliminate duplicates Z: 8 4.273 1.829 -0.133 0.713 0.714 0.429 CB 1.175 Z: 7 5.290 1.920 0.346 0.329 0.833 0.500 O 1.209 Z: 7 2.409 1.459 0.616 0.603 0.833 0.667 CB 0.454 Z: 8 11.846 1.812 0.589 0.778 0.857 0.714 O 1.420 7 residues pruned to eliminate duplicates Z: 14 13.669 2.090 0.317 0.650 0.769 0.538 O 1.557 14 residues pruned to eliminate duplicates Z: 6 12.577 1.887 0.763 0.629 1.000 0.600 CB 1.498 7 residues pruned to eliminate duplicates Z: 6 6.328 1.524 0.487 0.745 1.000 0.600 CB 1.003 Z: 10 7.914 1.877 0.549 0.430 0.778 0.556 CB 1.255 Z: 7 9.692 2.013 0.537 0.558 0.833 0.333 CB 1.452 Z: 10 9.260 1.824 0.651 0.842 0.889 0.667 CB 0.859 Z: 7 6.828 2.010 -0.075 0.678 1.000 0.833 CB 1.273 7 residues pruned to eliminate duplicates Z: 9 12.981 2.020 0.880 0.662 0.875 0.500 CB 1.188 9 residues pruned to eliminate duplicates Z: 6 3.365 1.501 0.441 0.646 0.800 0.400 CB 0.759 Z: 9 10.227 1.934 0.133 0.710 1.000 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 10 8.350 1.826 0.161 0.689 0.889 0.556 CB 1.242 10 residues pruned to eliminate duplicates Z: 8 6.102 1.897 0.510 0.267 0.857 0.571 CB 1.225 Z: 13 13.037 2.016 0.447 0.596 0.750 0.583 CB 1.569 13 residues pruned to eliminate duplicates Z: 8 8.780 1.828 0.775 0.450 0.857 0.286 CB 1.255 9 residues pruned to eliminate duplicates Z: 7 5.449 1.941 0.438 0.379 0.500 0.500 N 1.812 7 residues pruned to eliminate duplicates Z: 12 7.425 1.704 0.813 0.750 0.727 0.364 CB 0.798 Z: 11 13.314 1.881 0.484 0.555 1.000 0.400 CB 1.430 Z: 8 7.794 1.806 0.372 0.488 0.857 0.571 O 1.404 8 residues pruned to eliminate duplicates Z: 11 12.675 1.686 0.433 0.828 0.900 0.700 CB 1.388 11 residues pruned to eliminate duplicates Z: 8 5.132 1.609 0.368 0.479 1.000 0.286 CB 0.900 Z: 7 15.758 2.049 0.951 0.677 1.000 0.667 O 1.367 Z: 9 4.343 1.667 0.295 0.574 0.750 0.125 O 0.884 Z: 11 4.051 2.005 0.162 0.279 0.600 0.300 CB 1.176 Z: 7 7.109 1.826 0.544 0.436 1.000 0.667 CB 1.099 Z: 10 8.524 1.882 0.340 0.332 0.778 0.333 N 1.742 9 residues pruned to eliminate duplicates Z: 10 3.626 1.715 0.268 0.292 0.556 0.222 CB 1.263 Z: 10 4.526 1.593 0.777 0.410 0.444 0.222 C 1.317 Z: 11 14.958 2.174 0.071 0.843 1.000 0.600 CB 1.513 10 residues pruned to eliminate duplicates Z: 24 14.184 1.897 0.464 0.385 0.826 0.391 CB 1.457 24 residues pruned to eliminate duplicates Z: 11 4.223 1.687 0.513 0.436 0.700 0.300 CB 0.799 Z: 13 7.230 1.886 0.190 0.300 0.833 0.333 CB 1.395 13 residues pruned to eliminate duplicates Z: 11 7.246 1.690 0.401 0.307 0.900 0.500 N 1.333 7 1.650 1.666 -0.086 0.083 0.667 0.167 O 1.137 ? Z: 13 6.998 2.104 0.240 0.441 0.750 0.500 CB 1.097 13 residues pruned to eliminate duplicates Z: 9 3.154 1.627 0.145 0.207 0.875 0.375 CB 0.967 Z: 8 8.679 2.184 0.398 0.617 0.857 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 12 6.573 1.896 0.090 0.429 0.727 0.455 CB 1.418 11 residues pruned to eliminate duplicates Z: 7 4.790 1.869 0.124 0.275 0.833 0.500 CB 1.441 Z: 8 4.992 1.645 0.613 0.216 0.714 0.429 N 1.390 Z: 8 13.229 2.117 0.509 0.619 0.857 0.286 CB 1.632 17 residues pruned to eliminate duplicates Z: 6 7.542 2.098 0.146 0.763 1.000 0.800 N 1.110 8 residues pruned to eliminate duplicates Z: 6 2.238 1.319 0.220 0.337 1.000 0.600 CB 0.743 Z: 10 7.007 1.777 -0.045 0.763 1.000 0.444 CB 1.090 10 residues pruned to eliminate duplicates Z: 7 4.143 1.448 0.750 0.330 0.667 0.333 CB 1.207 Z: 8 14.479 2.100 0.345 0.830 1.000 0.857 CB 1.457 8 residues pruned to eliminate duplicates Z: 9 3.556 1.700 0.363 0.254 0.750 0.250 CB 0.959 Z: 7 7.107 1.919 0.287 0.570 0.833 0.667 CB 1.317 7 residues pruned to eliminate duplicates Z: 10 5.036 1.482 -0.065 0.758 0.889 0.444 CB 1.083 10 residues pruned to eliminate duplicates Z: 6 8.251 1.728 0.977 0.462 0.800 0.400 N 1.403 Z: 9 2.858 1.580 0.119 0.306 0.625 0.125 O 1.135 Z: 13 5.809 1.653 0.394 0.202 0.833 0.167 CB 1.243 13 residues pruned to eliminate duplicates Z: 10 3.186 1.317 0.357 0.317 0.889 0.333 CB 0.818 Z: 7 5.769 1.794 0.579 0.796 0.667 0.500 CB 0.962 7 residues pruned to eliminate duplicates Z: 6 5.333 2.046 0.882 0.523 0.800 0.200 CB 0.757 Z: 6 5.806 1.777 1.054 0.562 0.600 0.200 CB 1.116 Z: 22 4.714 1.515 0.530 0.154 0.619 0.238 CB 1.096 Z: 6 5.261 1.680 0.232 0.479 0.800 0.600 CB 1.451 Z: 8 4.338 1.722 0.756 0.209 0.571 0.286 O 1.340 Z: 7 3.970 1.791 0.301 0.233 0.667 0.333 CB 1.422 7 residues pruned to eliminate duplicates Z: 7 5.014 1.488 0.374 0.647 1.000 0.333 CB 0.873 6 residues pruned to eliminate duplicates Z: 6 4.235 1.710 0.755 0.464 0.600 0.600 O 1.091 Z: 8 2.257 1.435 0.007 0.271 0.714 0.286 CB 1.072 Z: 7 3.374 1.474 0.575 0.331 0.667 0.333 CB 1.070 Z: 7 5.245 1.755 0.285 0.428 0.833 0.500 N 1.228 Z: 12 11.656 2.101 0.199 0.822 0.909 0.636 CB 1.160 Z: 7 2.986 1.619 0.669 0.277 0.667 0.333 CB 0.871 Z: 8 4.073 1.742 0.570 0.341 0.571 0.429 O 1.171 Z: 6 5.471 1.853 0.317 0.630 0.800 0.400 CB 1.109 5 residues pruned to eliminate duplicates Z: 11 6.709 2.071 0.248 0.384 0.600 0.500 N 1.546 11 residues pruned to eliminate duplicates 7 1.279 1.764 0.363 0.083 0.333 0.167 CB 1.117 ? Z: 8 4.549 1.635 0.502 0.334 0.571 0.429 CA 1.469 Z: 6 5.143 1.450 1.348 0.459 1.000 0.800 CB 0.704 9 1.775 1.220 0.764 0.184 0.750 0.125 CB 0.568 ? Z: 11 5.913 1.904 0.374 0.457 0.700 0.600 CB 1.066 6 1.679 1.650 0.341 0.242 0.600 0.400 CB 0.762 ? Z: 9 12.457 1.856 0.600 0.632 0.875 0.500 N 1.496 8 residues pruned to eliminate duplicates Z: 8 4.456 1.938 0.164 0.215 0.857 0.429 CB 1.218 5 residues pruned to eliminate duplicates Z: 11 4.070 1.569 0.509 0.387 0.700 0.300 N 0.876 Z: 7 4.601 1.726 0.502 0.395 0.833 0.167 CB 0.972 7 residues pruned to eliminate duplicates Z: 8 3.132 1.478 0.478 0.223 0.571 0.429 CB 1.311 Z: 6 3.532 1.464 0.165 0.383 1.000 0.600 CB 1.048 6 1.825 1.653 0.265 0.298 0.800 0.800 CB 0.611 ? Z: 7 2.891 1.321 0.932 0.177 0.667 0.500 N 1.025 Z: 9 3.698 1.703 0.878 0.207 0.625 0.375 N 0.925 Z: 8 4.813 1.738 0.220 0.391 0.857 0.143 CB 1.124 Z: 11 8.674 1.936 0.312 0.461 0.800 0.300 CB 1.405 Z: 6 8.311 1.715 0.969 0.441 0.800 0.600 N 1.463 Z: 9 5.621 1.571 0.341 0.725 0.875 0.625 CB 0.880 Z: 10 3.973 1.539 0.213 0.427 0.778 0.444 CB 0.984 Using tripeptides from previous cycle as seeds Z: 12 6.281 1.973 0.220 0.292 0.636 0.273 CB 1.560 12 residues pruned to eliminate duplicates Z: 12 7.588 2.012 0.064 0.315 0.818 0.273 CB 1.602 12 residues pruned to eliminate duplicates Z: 6 2.150 1.574 -0.015 0.368 0.600 0.600 O 1.191 6 residues pruned to eliminate duplicates Z: 10 7.247 1.956 0.147 0.312 0.778 0.222 O 1.704 9 residues pruned to eliminate duplicates Z: 6 2.735 1.470 -0.234 0.398 1.000 0.600 N 1.210 13 residues pruned to eliminate duplicates Z: 9 8.005 2.213 0.380 0.479 0.625 0.250 CB 1.515 9 residues pruned to eliminate duplicates Z: 10 6.744 2.213 0.545 0.423 0.556 0.222 CB 1.282 10 residues pruned to eliminate duplicates Z: 9 6.792 2.272 0.328 0.371 0.625 0.250 CB 1.461 9 residues pruned to eliminate duplicates Z: 8 9.851 2.330 0.515 0.500 0.714 0.429 CB 1.478 8 residues pruned to eliminate duplicates Z: 9 12.423 2.101 0.818 0.454 0.750 0.250 CB 1.608 9 residues pruned to eliminate duplicates Z: 11 9.913 2.008 0.824 0.500 0.800 0.100 CB 1.069 11 residues pruned to eliminate duplicates Z: 11 9.021 1.934 0.608 0.601 0.700 0.500 CB 1.191 11 residues pruned to eliminate duplicates Z: 15 8.829 2.139 0.144 0.432 0.786 0.500 CB 1.317 15 residues pruned to eliminate duplicates Z: 14 6.432 1.964 0.173 0.220 0.846 0.308 CB 1.271 12 residues pruned to eliminate duplicates Z: 10 8.230 2.274 0.159 0.625 0.667 0.333 CB 1.387 10 residues pruned to eliminate duplicates Z: 13 14.319 2.353 0.382 0.414 0.917 0.333 CB 1.518 16 residues pruned to eliminate duplicates Z: 11 12.675 2.453 0.158 0.600 0.800 0.400 CB 1.603 11 residues pruned to eliminate duplicates Z: 15 10.157 2.102 0.473 0.343 0.786 0.500 N 1.324 15 residues pruned to eliminate duplicates Z: 13 10.909 2.354 0.330 0.412 0.750 0.583 CB 1.471 13 residues pruned to eliminate duplicates Z: 8 5.404 1.924 0.593 0.389 0.714 0.429 CB 1.050 6 residues pruned to eliminate duplicates Z: 9 16.847 2.526 0.480 0.664 0.875 0.500 CB 1.565 13 residues pruned to eliminate duplicates Z: 9 8.226 1.809 0.525 0.542 0.750 0.250 CB 1.349 9 residues pruned to eliminate duplicates Z: 10 6.561 1.661 0.600 0.508 0.778 0.444 O 1.050 9 residues pruned to eliminate duplicates Z: 9 7.394 1.839 0.475 0.454 0.750 0.250 CB 1.347 10 residues pruned to eliminate duplicates Z: 8 8.018 1.521 0.947 0.533 0.857 0.143 CB 1.156 8 residues pruned to eliminate duplicates Z: 7 7.290 1.811 0.989 0.359 0.667 0.167 CB 1.443 6 residues pruned to eliminate duplicates Z: 9 7.604 1.627 0.836 0.606 0.875 0.500 CB 0.930 9 residues pruned to eliminate duplicates Z: 8 6.485 1.674 0.489 0.525 0.714 0.143 N 1.343 7 residues pruned to eliminate duplicates Z: 9 11.939 1.809 0.680 0.680 1.000 0.750 CB 1.177 21 residues pruned to eliminate duplicates Z: 11 10.640 1.948 0.386 0.730 0.900 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 15.385 2.212 0.819 0.801 0.714 0.571 CB 1.555 8 residues pruned to eliminate duplicates Z: 9 20.260 2.055 0.916 0.804 1.000 0.875 CB 1.396 23 residues pruned to eliminate duplicates Z: 10 23.413 2.152 0.895 0.760 1.000 0.778 CB 1.519 10 residues pruned to eliminate duplicates Z: 9 12.470 2.189 0.581 0.541 0.750 0.625 CB 1.632 9 residues pruned to eliminate duplicates Z: 7 14.981 2.233 0.834 0.673 0.833 0.667 CB 1.528 7 residues pruned to eliminate duplicates Z: 7 11.491 2.301 0.695 0.507 0.833 0.167 N 1.434 7 residues pruned to eliminate duplicates Z: 6 10.996 2.407 0.625 0.651 0.800 0.400 CB 1.366 6 residues pruned to eliminate duplicates Z: 6 16.058 2.056 0.733 0.791 1.000 0.800 O 1.561 7 residues pruned to eliminate duplicates Z: 9 12.605 1.699 0.437 0.893 1.000 0.875 CB 1.310 9 residues pruned to eliminate duplicates Z: 7 6.848 1.833 0.585 0.517 0.667 0.500 CB 1.419 7 residues pruned to eliminate duplicates Z: 7 6.033 1.814 0.439 0.436 0.833 0.500 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 16.830 2.040 0.626 0.810 1.000 0.667 N 1.582 7 residues pruned to eliminate duplicates Z: 6 2.011 1.504 -0.428 0.686 1.000 0.800 CB 0.882 6 residues pruned to eliminate duplicates Z: 6 6.320 1.833 0.503 0.399 1.000 0.400 CB 1.141 6 residues pruned to eliminate duplicates Z: 11 7.272 1.699 0.416 0.475 0.700 0.200 O 1.400 6 residues pruned to eliminate duplicates Z: 13 13.836 1.788 0.722 0.756 0.833 0.500 CB 1.239 18 residues pruned to eliminate duplicates Z: 14 8.986 1.751 0.460 0.715 0.692 0.385 CB 1.159 14 residues pruned to eliminate duplicates Z: 6 3.477 1.987 -0.147 0.329 0.800 0.000 CB 1.383 6 residues pruned to eliminate duplicates Z: 9 7.246 1.950 0.422 0.508 0.750 0.250 CB 1.222 9 residues pruned to eliminate duplicates Z: 12 9.165 1.924 0.383 0.513 0.818 0.545 CB 1.253 12 residues pruned to eliminate duplicates Z: 7 9.856 2.127 0.491 0.672 0.833 0.500 CB 1.300 7 residues pruned to eliminate duplicates Z: 8 7.020 2.036 0.474 0.582 0.714 0.571 CB 1.143 8 residues pruned to eliminate duplicates Z: 12 10.675 1.935 0.785 0.531 0.818 0.364 CB 1.105 12 residues pruned to eliminate duplicates Z: 12 8.120 1.971 0.167 0.535 0.818 0.273 CB 1.257 8 residues pruned to eliminate duplicates Z: 9 9.867 2.036 0.216 0.669 1.000 0.625 CB 1.205 10 residues pruned to eliminate duplicates Z: 8 10.842 2.203 0.177 0.797 1.000 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 11 11.708 2.167 0.256 0.577 0.900 0.600 CB 1.403 19 residues pruned to eliminate duplicates Z: 9 7.407 2.028 0.354 0.477 0.750 0.625 CB 1.301 9 residues pruned to eliminate duplicates Z: 12 11.479 2.173 0.399 0.534 0.818 0.636 CB 1.346 11 residues pruned to eliminate duplicates Z: 8 7.600 2.079 0.184 0.583 0.857 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 12 12.130 2.181 0.211 0.560 0.909 0.364 CB 1.437 12 residues pruned to eliminate duplicates Z: 11 9.009 2.137 0.186 0.532 0.800 0.700 CB 1.361 11 residues pruned to eliminate duplicates Z: 13 11.297 2.103 0.448 0.509 0.750 0.417 CB 1.415 13 residues pruned to eliminate duplicates Z: 9 8.032 2.024 0.285 0.594 0.750 0.625 CB 1.330 9 residues pruned to eliminate duplicates Z: 7 5.360 2.062 0.489 0.205 0.667 0.167 N 1.517 7 residues pruned to eliminate duplicates Z: 12 7.182 1.818 0.440 0.258 0.818 0.273 N 1.334 12 residues pruned to eliminate duplicates Z: 12 11.038 1.995 0.548 0.672 1.000 0.273 CB 0.920 12 residues pruned to eliminate duplicates Z: 11 8.697 1.926 0.555 0.340 0.800 0.400 CB 1.366 11 residues pruned to eliminate duplicates Z: 12 6.097 1.984 -0.051 0.344 0.818 0.273 N 1.414 12 residues pruned to eliminate duplicates Z: 11 12.585 2.107 0.216 0.521 1.000 0.200 CB 1.521 11 residues pruned to eliminate duplicates Z: 18 7.238 2.022 0.201 0.324 0.647 0.235 CB 1.356 26 residues pruned to eliminate duplicates Z: 11 12.172 2.117 0.186 0.568 1.000 0.300 CB 1.435 11 residues pruned to eliminate duplicates Z: 25 17.194 2.118 0.394 0.503 0.833 0.417 CB 1.423 25 residues pruned to eliminate duplicates Z: 6 3.660 1.499 0.592 0.290 0.800 0.400 CB 1.085 6 residues pruned to eliminate duplicates Z: 24 18.189 2.128 0.330 0.539 0.826 0.478 CB 1.562 24 residues pruned to eliminate duplicates Z: 7 4.688 1.574 0.554 0.245 0.833 0.333 CB 1.261 7 residues pruned to eliminate duplicates Z: 10 15.270 2.192 0.318 0.755 0.889 0.667 CB 1.579 10 residues pruned to eliminate duplicates Z: 9 16.415 2.151 0.557 0.724 0.875 0.625 CB 1.618 9 residues pruned to eliminate duplicates Z: 12 17.877 2.141 0.572 0.526 1.000 0.636 CB 1.561 9 residues pruned to eliminate duplicates Z: 10 14.361 2.118 0.679 0.667 0.778 0.556 CB 1.484 10 residues pruned to eliminate duplicates Z: 11 22.751 2.253 0.755 0.588 1.000 0.500 CB 1.673 12 residues pruned to eliminate duplicates Z: 12 15.726 2.161 0.741 0.521 0.818 0.455 CB 1.509 12 residues pruned to eliminate duplicates Z: 12 15.563 2.146 0.696 0.523 0.818 0.455 CB 1.540 12 residues pruned to eliminate duplicates Z: 11 19.668 2.251 0.604 0.648 0.900 0.700 CB 1.668 11 residues pruned to eliminate duplicates Z: 12 14.618 2.158 0.601 0.517 0.818 0.364 CB 1.533 12 residues pruned to eliminate duplicates Z: 11 19.561 2.260 0.463 0.599 1.000 0.600 CB 1.703 11 residues pruned to eliminate duplicates Z: 10 14.033 1.941 0.502 0.501 1.000 0.778 CB 1.602 9 residues pruned to eliminate duplicates Z: 11 17.387 2.023 0.533 0.737 1.000 0.800 CB 1.433 24 residues pruned to eliminate duplicates Z: 11 15.257 1.981 0.373 0.707 1.000 0.700 CB 1.469 11 residues pruned to eliminate duplicates Z: 11 16.646 1.976 0.628 0.674 0.900 0.700 CB 1.548 10 residues pruned to eliminate duplicates Z: 11 14.032 1.956 0.298 0.692 1.000 0.700 O 1.466 11 residues pruned to eliminate duplicates Z: 11 6.151 1.933 0.043 0.358 0.800 0.700 O 1.406 11 residues pruned to eliminate duplicates Z: 12 16.766 1.967 0.581 0.559 0.909 0.455 N 1.689 10 residues pruned to eliminate duplicates Z: 12 9.722 1.903 0.216 0.688 0.727 0.455 CB 1.466 12 residues pruned to eliminate duplicates Z: 11 11.432 2.027 0.301 0.430 0.900 0.400 CB 1.637 11 residues pruned to eliminate duplicates Z: 11 4.618 2.033 0.213 0.277 0.500 0.400 CB 1.525 11 residues pruned to eliminate duplicates Z: 10 5.905 2.023 0.211 0.332 0.667 0.667 CB 1.448 10 residues pruned to eliminate duplicates Z: 20 11.187 2.098 0.226 0.385 0.789 0.316 CB 1.427 19 residues pruned to eliminate duplicates Z: 7 2.774 1.392 0.146 0.244 0.833 0.333 CA 1.145 7 residues pruned to eliminate duplicates Z: 18 11.406 1.982 0.440 0.395 0.706 0.294 CB 1.535 18 residues pruned to eliminate duplicates Z: 6 3.361 1.957 0.549 0.100 0.600 0.200 CB 1.378 6 residues pruned to eliminate duplicates Z: 21 10.125 1.929 0.659 0.338 0.600 0.350 CB 1.407 27 residues pruned to eliminate duplicates Z: 8 5.801 2.267 0.123 0.367 0.714 0.571 CB 1.392 8 residues pruned to eliminate duplicates Z: 6 8.356 2.353 0.207 0.546 0.800 0.200 CB 1.572 6 residues pruned to eliminate duplicates Z: 6 7.983 2.159 0.304 0.482 0.800 0.600 CB 1.613 6 residues pruned to eliminate duplicates Z: 22 9.845 1.993 0.280 0.355 0.762 0.381 CB 1.294 22 residues pruned to eliminate duplicates Z: 8 6.043 2.016 0.184 0.421 0.714 0.143 N 1.454 6 residues pruned to eliminate duplicates Z: 9 12.455 2.072 0.493 0.444 1.000 0.250 N 1.508 9 residues pruned to eliminate duplicates Z: 14 16.793 2.098 0.622 0.441 0.923 0.308 CB 1.576 13 residues pruned to eliminate duplicates Z: 11 16.988 2.159 0.336 0.603 0.900 0.600 O 1.877 11 residues pruned to eliminate duplicates Z: 15 9.777 1.859 0.374 0.414 0.857 0.500 CB 1.306 15 residues pruned to eliminate duplicates Z: 12 14.834 2.130 0.303 0.419 1.000 0.364 CB 1.754 12 residues pruned to eliminate duplicates Z: 13 14.239 2.055 0.532 0.373 0.917 0.417 N 1.632 13 residues pruned to eliminate duplicates Z: 13 15.127 2.091 0.666 0.393 0.833 0.417 CB 1.684 13 residues pruned to eliminate duplicates Z: 14 17.374 2.112 0.693 0.454 0.846 0.231 CB 1.669 15 residues pruned to eliminate duplicates Z: 9 8.234 1.835 0.453 0.473 0.875 0.375 N 1.283 9 residues pruned to eliminate duplicates Z: 9 12.929 2.095 0.924 0.497 0.875 0.000 N 1.300 Z: 11 8.015 1.827 0.123 0.599 0.900 0.500 CB 1.249 11 residues pruned to eliminate duplicates Z: 6 3.592 1.845 -0.010 0.477 0.800 0.600 N 1.125 7 residues pruned to eliminate duplicates Z: 9 5.709 1.858 -0.031 0.502 0.750 0.500 CB 1.493 9 residues pruned to eliminate duplicates Z: 10 9.174 1.949 -0.042 0.629 1.000 0.667 CB 1.450 10 residues pruned to eliminate duplicates Z: 7 3.597 1.985 -0.237 0.459 0.667 0.500 O 1.517 7 residues pruned to eliminate duplicates Z: 10 5.906 1.802 -0.064 0.481 0.889 0.556 CB 1.339 10 residues pruned to eliminate duplicates Z: 12 7.323 1.758 0.148 0.408 0.909 0.273 CB 1.326 12 residues pruned to eliminate duplicates 184 residues left after pruning, divided into chains as follows: A: 10 B: 12 C: 8 D: 9 E: 11 F: 9 G: 11 H: 7 I: 13 J: 12 K: 25 L: 11 M: 23 N: 13 O: 10 CC for partial structure against native data = 14.71 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.564, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 0.663, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.650, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.647, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2757 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 582 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.626 2.047 0.431 0.798 1.000 0.833 CB 1.034 B: 8 5.584 1.958 0.210 0.428 0.714 0.429 N 1.344 C: 11 13.356 2.164 0.606 0.642 0.800 0.800 CB 1.330 D: 8 4.248 1.943 0.066 0.335 0.857 0.429 CB 1.084 E: 9 11.401 2.144 0.486 0.797 0.875 0.500 CB 1.115 F: 8 9.840 1.985 0.656 0.626 0.857 0.571 CB 1.172 7 residues pruned to eliminate duplicates G: 7 4.915 2.090 -0.034 0.671 0.833 0.667 CB 1.018 H: 12 10.995 2.120 0.487 0.657 0.727 0.545 CB 1.249 9 residues pruned to eliminate duplicates I: 25 15.621 2.104 0.287 0.517 0.833 0.333 CB 1.389 J: 6 2.348 1.653 0.446 0.287 0.600 0.400 CB 0.930 K: 7 10.994 1.910 0.189 0.778 1.000 0.833 CB 1.546 L: 6 5.205 1.505 0.103 0.832 1.000 1.000 CB 1.052 M: 9 15.783 2.032 0.442 0.744 1.000 0.500 CB 1.531 N: 9 11.033 1.976 0.716 0.604 0.750 0.500 CB 1.389 O: 6 2.629 1.745 0.371 0.296 0.600 0.200 CB 1.029 P: 8 6.400 2.164 0.155 0.841 0.571 0.429 CB 1.263 8 residues pruned to eliminate duplicates Q: 6 2.680 2.049 0.320 0.222 0.600 0.400 N 1.023 R: 6 9.474 1.893 0.899 0.663 0.800 0.600 CB 1.267 S: 7 2.905 1.763 -0.259 0.692 0.667 0.333 CB 1.143 T: 10 9.379 1.932 0.331 0.642 0.778 0.556 CB 1.369 10 residues pruned to eliminate duplicates U: 8 9.908 2.062 0.427 0.626 0.857 0.429 N 1.318 8 residues pruned to eliminate duplicates V: 10 6.976 1.854 0.360 0.276 0.778 0.333 CB 1.528 W: 14 16.048 1.921 0.580 0.697 0.923 0.692 CB 1.327 7 residues pruned to eliminate duplicates X: 6 3.776 1.869 -0.066 0.727 0.800 0.400 CB 0.986 6 residues pruned to eliminate duplicates 7 0.896 1.386 0.713 0.382 0.667 0.333 CB 0.262 ? Y: 8 5.923 1.751 0.765 0.240 0.714 0.286 N 1.370 Z: 10 6.965 1.912 0.413 0.486 0.667 0.444 CB 1.308 10 residues pruned to eliminate duplicates Z: 8 10.533 1.912 0.345 0.723 0.857 0.714 CB 1.476 7 residues pruned to eliminate duplicates Z: 8 8.405 1.687 0.637 0.698 0.857 0.429 CB 1.120 3 residues pruned to eliminate duplicates Z: 14 13.786 1.969 0.510 0.660 0.923 0.385 CB 1.201 14 residues pruned to eliminate duplicates Z: 28 8.387 1.974 0.389 0.310 0.630 0.296 CB 1.154 28 residues pruned to eliminate duplicates Z: 6 5.899 1.514 0.854 0.486 0.800 0.400 O 1.192 Z: 8 11.022 2.031 0.355 0.729 0.857 0.571 CB 1.437 8 residues pruned to eliminate duplicates Z: 7 8.169 1.985 -0.031 0.823 1.000 0.500 O 1.311 Z: 7 12.204 1.912 0.588 0.745 1.000 0.500 CB 1.318 7 residues pruned to eliminate duplicates Z: 9 2.512 1.929 0.180 0.321 0.500 0.500 CB 0.951 Z: 6 9.337 2.098 0.426 0.417 1.000 0.400 CB 1.523 Z: 8 9.221 1.933 0.511 0.648 1.000 0.286 O 1.040 13 residues pruned to eliminate duplicates Z: 9 8.923 1.829 0.536 0.670 0.750 0.375 N 1.280 Z: 9 10.203 2.081 -0.056 0.713 1.000 0.500 CB 1.514 Z: 8 2.384 1.636 0.118 0.364 0.571 0.429 CB 0.998 Z: 8 11.379 1.917 0.423 0.675 0.857 0.143 O 1.565 8 residues pruned to eliminate duplicates Z: 10 7.336 1.882 0.156 0.806 0.889 0.667 CB 0.969 10 residues pruned to eliminate duplicates Z: 9 13.817 2.385 0.291 0.514 0.875 0.625 CB 1.789 9 residues pruned to eliminate duplicates Z: 25 13.036 2.092 0.322 0.452 0.708 0.250 CB 1.427 25 residues pruned to eliminate duplicates Z: 13 7.499 1.930 0.390 0.318 0.667 0.333 CB 1.480 Z: 26 11.214 1.986 0.266 0.406 0.800 0.200 CB 1.231 26 residues pruned to eliminate duplicates Z: 11 16.502 2.124 0.313 0.654 1.000 0.700 CB 1.622 9 residues pruned to eliminate duplicates Z: 8 12.476 1.979 0.597 0.578 1.000 0.429 CB 1.384 8 residues pruned to eliminate duplicates Z: 10 7.722 1.993 -0.106 0.698 0.889 0.556 CB 1.356 10 residues pruned to eliminate duplicates Z: 9 6.846 1.594 0.307 0.473 0.875 0.750 CB 1.365 Z: 9 12.514 2.036 0.423 0.764 1.000 0.750 CB 1.208 Z: 7 6.985 1.762 0.213 0.602 0.833 0.500 CB 1.452 Z: 9 10.262 1.991 0.579 0.402 0.875 0.625 CB 1.463 9 residues pruned to eliminate duplicates Z: 10 5.073 2.107 0.243 0.294 0.556 0.444 CB 1.464 10 residues pruned to eliminate duplicates Z: 12 15.626 2.027 0.425 0.600 1.000 0.545 CB 1.483 12 residues pruned to eliminate duplicates Z: 6 7.483 1.730 0.878 0.663 0.800 0.800 CB 1.107 Z: 8 9.963 2.036 0.717 0.365 0.714 0.286 CB 1.743 7 1.436 1.585 -0.197 0.243 0.667 0.500 N 0.930 ? Z: 8 7.424 1.859 0.387 0.381 0.857 0.571 CB 1.440 Z: 9 3.212 1.827 0.183 0.273 0.625 0.375 CB 1.087 Z: 12 7.983 1.791 0.442 0.351 0.727 0.364 N 1.506 Z: 12 9.107 1.939 0.335 0.325 0.909 0.455 CB 1.414 25 residues pruned to eliminate duplicates Z: 11 6.771 1.803 0.402 0.374 0.800 0.400 CB 1.211 6 residues pruned to eliminate duplicates Z: 7 6.123 1.846 0.662 0.235 0.833 0.667 CB 1.330 7 residues pruned to eliminate duplicates Z: 7 6.462 1.909 0.126 0.517 1.000 0.667 N 1.207 Z: 25 13.010 2.111 0.249 0.462 0.792 0.375 CB 1.323 25 residues pruned to eliminate duplicates Z: 6 2.443 1.512 0.221 0.374 0.600 0.400 O 1.128 Z: 9 14.993 2.026 0.519 0.538 1.000 0.500 O 1.659 9 residues pruned to eliminate duplicates 7 1.961 1.460 -0.089 0.430 0.833 0.667 CB 0.776 ? Z: 10 5.403 1.833 0.267 0.340 0.778 0.333 CB 1.186 Z: 9 5.563 1.706 0.281 0.431 0.875 0.250 CB 1.105 Z: 8 12.611 2.067 0.296 0.520 1.000 0.714 O 1.745 8 residues pruned to eliminate duplicates Z: 12 8.536 1.782 0.415 0.482 0.727 0.455 CB 1.429 11 residues pruned to eliminate duplicates Z: 7 3.675 1.905 0.158 0.473 0.667 0.667 CB 1.049 7 residues pruned to eliminate duplicates 6 1.983 1.599 -0.123 0.406 0.600 0.400 CB 1.164 ? Z: 12 5.915 1.950 0.253 0.307 0.727 0.455 CB 1.243 12 residues pruned to eliminate duplicates Z: 6 7.363 1.807 0.635 0.530 0.800 0.600 CA 1.352 Z: 7 3.083 1.753 0.256 0.203 0.667 0.333 CB 1.219 7 residues pruned to eliminate duplicates Z: 12 7.407 2.092 0.210 0.353 0.727 0.364 CB 1.423 13 residues pruned to eliminate duplicates Z: 8 9.070 1.755 1.085 0.669 0.714 0.714 N 1.122 Z: 6 3.985 1.767 0.277 0.390 0.600 0.400 CB 1.479 7 residues pruned to eliminate duplicates Z: 10 6.511 2.033 0.342 0.306 0.778 0.444 CB 1.269 10 residues pruned to eliminate duplicates 6 1.216 1.661 0.106 0.336 0.400 0.400 CB 0.885 ? Z: 11 13.942 1.906 0.596 0.750 0.900 0.600 CB 1.288 9 residues pruned to eliminate duplicates Z: 8 10.546 2.037 0.257 0.787 1.000 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 7 5.203 1.565 0.329 0.351 0.833 0.333 N 1.441 Z: 9 5.829 1.787 0.854 0.269 0.750 0.500 CB 1.079 Z: 11 4.434 1.884 0.421 0.246 0.600 0.200 CB 1.170 Z: 15 4.446 1.712 0.635 0.166 0.571 0.214 CB 1.116 Z: 7 2.717 1.663 0.485 0.379 0.500 0.333 CB 1.021 Z: 6 4.581 1.644 0.541 0.303 0.800 0.600 CB 1.258 Z: 12 4.050 1.918 0.049 0.375 0.545 0.364 CB 1.271 11 residues pruned to eliminate duplicates Z: 13 8.636 1.894 0.776 0.403 0.667 0.333 N 1.232 13 residues pruned to eliminate duplicates Z: 9 3.518 1.710 0.130 0.289 0.625 0.375 CB 1.305 Z: 7 9.325 2.069 0.433 0.461 0.833 0.667 CB 1.603 7 residues pruned to eliminate duplicates Z: 6 4.290 1.725 0.653 0.442 0.600 0.400 CB 1.190 Z: 13 2.535 1.635 0.146 0.166 0.583 0.250 CB 1.005 Z: 6 8.289 1.692 0.493 0.793 1.000 0.800 CB 1.135 Z: 12 3.808 1.601 0.060 0.479 0.727 0.636 CB 0.950 Z: 12 11.038 1.990 0.450 0.482 0.818 0.455 CB 1.435 12 residues pruned to eliminate duplicates Z: 8 3.086 1.523 0.205 0.346 0.857 0.714 N 0.877 6 1.789 1.275 0.539 0.299 1.000 0.600 CB 0.510 ? Z: 8 4.762 1.839 0.304 0.390 0.714 0.429 CB 1.181 Z: 12 8.695 1.981 0.195 0.597 0.727 0.545 CB 1.388 12 residues pruned to eliminate duplicates Z: 6 6.571 1.967 0.341 0.486 0.800 0.400 CB 1.412 5 residues pruned to eliminate duplicates Z: 9 9.961 1.813 0.319 0.733 0.875 0.750 N 1.365 Z: 7 3.234 1.535 0.486 0.246 0.667 0.500 O 1.164 Z: 7 2.960 1.662 0.019 0.248 0.833 0.167 N 1.144 Z: 7 2.951 1.789 0.875 0.394 0.500 0.500 CB 0.804 Z: 6 2.953 1.411 0.331 0.297 0.800 0.600 N 1.102 Z: 8 3.208 1.705 0.200 0.355 0.714 0.714 CB 0.971 Z: 9 3.861 1.455 0.959 0.304 0.750 0.375 CB 0.794 Z: 7 4.193 1.689 0.309 0.242 0.833 0.500 N 1.252 6 1.860 1.367 0.182 0.377 1.000 0.600 CB 0.587 ? Z: 7 2.219 1.345 0.644 0.226 0.667 0.500 CB 0.847 Z: 6 4.183 1.372 0.251 0.444 1.000 0.400 CB 1.154 Z: 11 7.628 1.822 -0.018 0.721 1.000 0.700 CB 1.105 11 residues pruned to eliminate duplicates Z: 11 6.637 1.928 0.314 0.372 0.600 0.300 CB 1.584 Z: 7 6.907 1.792 0.286 0.494 1.000 0.500 CB 1.231 7 1.933 1.649 0.073 0.465 0.500 0.500 N 0.925 ? Z: 7 2.578 1.713 0.186 0.272 0.667 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 9 5.058 1.878 0.476 0.323 0.625 0.125 CB 1.254 Z: 10 3.824 1.925 -0.034 0.240 0.667 0.556 CB 1.389 Z: 7 7.219 1.752 0.799 0.593 0.667 0.500 N 1.284 3 residues pruned to eliminate duplicates 7 1.520 1.619 0.990 0.143 0.333 0.167 CB 0.898 ? Z: 18 8.148 1.642 0.533 0.327 0.765 0.529 N 1.242 Z: 6 3.903 1.335 0.164 0.791 0.800 0.600 CB 1.087 7 1.884 1.063 0.513 0.395 0.833 0.333 CB 0.641 ? Z: 6 3.997 1.105 0.675 0.642 1.000 0.400 CA 0.846 Z: 10 5.608 1.750 0.236 0.180 0.889 0.333 N 1.429 9 residues pruned to eliminate duplicates Z: 14 7.783 1.726 0.897 0.228 0.615 0.308 CB 1.471 15 residues pruned to eliminate duplicates Z: 8 6.210 1.988 0.888 0.196 0.571 0.429 CB 1.572 8 residues pruned to eliminate duplicates Z: 15 3.163 1.483 -0.020 0.260 0.643 0.429 CB 1.191 15 residues pruned to eliminate duplicates Z: 8 3.038 1.912 0.024 0.096 0.714 0.143 CB 1.377 Z: 7 3.371 1.853 0.084 0.227 0.667 0.167 O 1.414 4 residues pruned to eliminate duplicates Z: 11 2.162 1.256 0.089 0.229 0.800 0.500 CB 0.857 Z: 10 5.985 1.821 0.275 0.308 0.889 0.667 CB 1.197 6 residues pruned to eliminate duplicates Z: 9 8.414 1.685 0.403 0.712 0.875 0.250 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 5.426 1.580 0.759 0.376 0.714 0.286 CB 1.180 Z: 11 7.371 1.723 0.530 0.390 0.800 0.400 N 1.241 10 1.840 1.677 0.778 0.520 0.667 0.444 CB 0.303 ? Using tripeptides from previous cycle as seeds Z: 8 5.479 1.902 0.093 0.444 0.714 0.286 O 1.476 8 residues pruned to eliminate duplicates Z: 10 5.664 1.837 0.172 0.373 0.778 0.333 CB 1.291 9 residues pruned to eliminate duplicates Z: 8 4.325 1.683 0.141 0.301 0.857 0.571 CB 1.240 8 residues pruned to eliminate duplicates Z: 12 8.464 1.954 0.436 0.321 0.727 0.182 CB 1.523 11 residues pruned to eliminate duplicates Z: 6 6.865 1.852 0.191 0.353 1.000 0.200 O 1.632 7 residues pruned to eliminate duplicates Z: 6 5.162 1.886 0.360 0.336 0.800 0.200 CB 1.345 Z: 6 2.443 1.595 -0.091 0.220 0.800 0.400 CB 1.307 Z: 6 3.185 1.673 0.406 0.287 0.600 0.600 O 1.282 6 residues pruned to eliminate duplicates Z: 6 5.489 1.654 0.396 0.554 0.800 0.200 O 1.261 6 residues pruned to eliminate duplicates Z: 8 9.251 1.762 0.449 0.602 0.857 0.429 CB 1.450 14 residues pruned to eliminate duplicates Z: 9 14.366 2.271 0.657 0.588 0.875 0.375 CB 1.418 30 residues pruned to eliminate duplicates Z: 9 11.069 2.236 0.796 0.540 0.750 0.500 CB 1.250 9 residues pruned to eliminate duplicates Z: 9 8.216 2.220 0.594 0.341 0.750 0.125 CB 1.302 9 residues pruned to eliminate duplicates Z: 9 8.746 2.209 0.761 0.395 0.750 0.250 CB 1.185 9 residues pruned to eliminate duplicates Z: 10 9.124 2.163 0.743 0.502 0.556 0.333 CB 1.449 10 residues pruned to eliminate duplicates Z: 10 7.572 2.034 0.669 0.324 0.556 0.333 CB 1.623 10 residues pruned to eliminate duplicates Z: 10 11.963 2.112 1.175 0.543 0.667 0.444 CB 1.249 10 residues pruned to eliminate duplicates Z: 13 13.728 2.325 0.420 0.435 0.917 0.417 CB 1.400 13 residues pruned to eliminate duplicates Z: 12 11.010 2.380 0.391 0.514 0.727 0.455 CB 1.360 12 residues pruned to eliminate duplicates Z: 11 12.890 2.488 0.300 0.578 0.800 0.500 CB 1.462 11 residues pruned to eliminate duplicates Z: 9 16.738 2.472 0.376 0.722 0.875 0.625 CB 1.626 9 residues pruned to eliminate duplicates Z: 12 7.929 2.183 0.766 0.512 0.545 0.273 CB 1.124 12 residues pruned to eliminate duplicates Z: 11 10.670 2.343 0.444 0.365 0.700 0.100 CB 1.647 11 residues pruned to eliminate duplicates Z: 12 13.702 2.386 0.527 0.507 0.818 0.455 CB 1.376 12 residues pruned to eliminate duplicates Z: 11 17.128 2.521 0.561 0.549 0.800 0.500 CB 1.640 11 residues pruned to eliminate duplicates Z: 11 15.814 2.389 0.842 0.561 0.700 0.500 CB 1.530 11 residues pruned to eliminate duplicates Z: 11 7.035 1.714 0.218 0.527 0.800 0.400 N 1.297 10 residues pruned to eliminate duplicates Z: 9 9.276 1.890 0.599 0.508 0.750 0.250 CB 1.435 9 residues pruned to eliminate duplicates Z: 10 8.384 1.774 0.326 0.542 0.889 0.111 CB 1.284 9 residues pruned to eliminate duplicates Z: 9 10.581 1.816 0.824 0.552 0.750 0.250 N 1.431 11 residues pruned to eliminate duplicates Z: 8 6.696 1.894 0.412 0.502 0.714 0.429 O 1.322 8 residues pruned to eliminate duplicates Z: 8 6.607 1.661 0.537 0.530 0.714 0.143 CB 1.330 8 residues pruned to eliminate duplicates Z: 9 7.434 1.711 0.339 0.683 0.875 0.625 CB 1.109 9 residues pruned to eliminate duplicates Z: 9 7.680 1.970 0.681 0.289 0.875 0.375 CB 1.188 25 residues pruned to eliminate duplicates Z: 9 16.876 2.157 0.808 0.843 0.750 0.625 CB 1.519 10 residues pruned to eliminate duplicates Z: 10 9.766 2.020 0.737 0.615 0.778 0.667 CB 1.070 10 residues pruned to eliminate duplicates Z: 10 18.798 2.184 0.655 0.721 0.889 0.778 CB 1.597 9 residues pruned to eliminate duplicates Z: 10 17.237 2.165 0.689 0.808 0.889 0.778 CB 1.352 10 residues pruned to eliminate duplicates Z: 10 17.962 2.173 0.713 0.680 0.889 0.778 CB 1.533 10 residues pruned to eliminate duplicates Z: 9 22.577 2.053 0.952 0.877 1.000 1.000 CB 1.447 9 residues pruned to eliminate duplicates Z: 8 11.188 2.006 0.614 0.450 0.857 0.286 O 1.605 8 residues pruned to eliminate duplicates Z: 10 11.463 1.998 0.557 0.559 0.889 0.333 N 1.305 9 residues pruned to eliminate duplicates Z: 6 10.949 1.990 0.647 0.765 0.800 0.800 O 1.476 7 residues pruned to eliminate duplicates Z: 7 15.946 1.908 0.746 0.822 1.000 0.667 CB 1.479 6 residues pruned to eliminate duplicates Z: 9 12.880 1.710 0.585 0.806 1.000 0.750 CB 1.287 9 residues pruned to eliminate duplicates Z: 9 12.590 1.767 0.648 0.765 0.875 0.500 CB 1.382 9 residues pruned to eliminate duplicates Z: 9 12.573 1.784 0.595 0.748 0.875 0.625 CB 1.431 9 residues pruned to eliminate duplicates Z: 10 7.275 1.795 0.814 0.522 0.556 0.111 CB 1.312 6 residues pruned to eliminate duplicates Z: 13 14.829 1.812 0.690 0.766 0.833 0.667 N 1.325 12 residues pruned to eliminate duplicates Z: 13 11.345 1.709 0.357 0.696 0.833 0.500 O 1.416 13 residues pruned to eliminate duplicates Z: 8 6.768 2.057 0.283 0.428 0.714 0.143 CB 1.462 8 residues pruned to eliminate duplicates Z: 14 9.139 1.858 0.491 0.560 0.615 0.231 N 1.402 30 residues pruned to eliminate duplicates Z: 7 7.640 2.004 0.534 0.777 0.667 0.500 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 11.379 2.075 0.523 0.775 0.833 0.500 N 1.384 7 residues pruned to eliminate duplicates Z: 7 6.943 1.985 0.591 0.771 0.667 0.333 CB 1.059 7 residues pruned to eliminate duplicates Z: 8 7.130 1.842 0.865 0.570 0.857 0.429 CB 0.855 8 residues pruned to eliminate duplicates Z: 11 6.419 1.911 0.167 0.536 0.800 0.400 CB 1.098 7 residues pruned to eliminate duplicates Z: 8 7.576 2.094 0.542 0.576 0.714 0.286 CB 1.154 8 residues pruned to eliminate duplicates Z: 14 8.604 1.899 0.311 0.441 0.769 0.538 CB 1.325 11 residues pruned to eliminate duplicates Z: 9 8.646 1.955 0.313 0.646 0.875 0.625 CB 1.188 9 residues pruned to eliminate duplicates Z: 12 11.516 2.079 0.448 0.524 0.818 0.545 CB 1.377 12 residues pruned to eliminate duplicates Z: 10 6.213 1.805 0.419 0.584 0.778 0.444 CB 0.959 12 residues pruned to eliminate duplicates Z: 9 6.637 1.975 0.422 0.559 0.750 0.500 CB 1.052 9 residues pruned to eliminate duplicates Z: 11 10.060 2.050 0.433 0.598 0.900 0.500 CB 1.096 11 residues pruned to eliminate duplicates Z: 10 10.128 2.079 0.591 0.543 0.778 0.556 CB 1.258 10 residues pruned to eliminate duplicates Z: 8 5.484 1.740 0.846 0.403 0.714 0.286 N 1.000 21 residues pruned to eliminate duplicates Z: 12 5.157 1.715 0.155 0.616 0.727 0.364 CB 0.967 12 residues pruned to eliminate duplicates Z: 8 6.462 2.231 0.098 0.463 0.857 0.143 CB 1.208 7 residues pruned to eliminate duplicates Z: 11 6.004 1.807 0.345 0.387 0.800 0.200 CB 1.101 11 residues pruned to eliminate duplicates Z: 10 7.147 2.180 0.149 0.448 0.667 0.111 CB 1.504 10 residues pruned to eliminate duplicates Z: 12 7.617 2.083 0.034 0.446 0.727 0.091 N 1.549 12 residues pruned to eliminate duplicates Z: 12 8.921 2.054 0.079 0.482 0.818 0.000 N 1.510 18 residues pruned to eliminate duplicates Z: 10 3.499 1.658 0.755 0.295 0.556 0.333 O 0.908 10 residues pruned to eliminate duplicates Z: 24 14.048 2.109 0.346 0.398 0.783 0.217 CB 1.469 24 residues pruned to eliminate duplicates Z: 26 13.306 2.123 0.292 0.434 0.680 0.280 CB 1.527 26 residues pruned to eliminate duplicates Z: 21 11.208 2.081 0.325 0.397 0.700 0.150 CB 1.447 21 residues pruned to eliminate duplicates Z: 16 12.773 2.082 0.317 0.462 0.800 0.400 CB 1.563 16 residues pruned to eliminate duplicates Z: 26 15.508 2.110 0.314 0.474 0.760 0.280 CB 1.512 26 residues pruned to eliminate duplicates Z: 6 4.405 1.681 0.338 0.375 0.800 0.600 N 1.252 6 residues pruned to eliminate duplicates Z: 13 14.286 2.128 0.434 0.621 0.833 0.500 CB 1.446 13 residues pruned to eliminate duplicates Z: 26 15.146 2.102 0.263 0.533 0.760 0.280 CB 1.454 26 residues pruned to eliminate duplicates Z: 9 20.355 2.266 0.477 0.764 1.000 0.625 CB 1.702 9 residues pruned to eliminate duplicates Z: 6 4.144 2.086 0.097 0.349 0.800 0.000 CB 1.193 6 residues pruned to eliminate duplicates Z: 7 6.001 2.158 0.074 0.492 0.667 0.167 CB 1.599 7 residues pruned to eliminate duplicates Z: 27 12.344 2.041 0.358 0.435 0.692 0.269 CB 1.349 27 residues pruned to eliminate duplicates Z: 11 10.973 2.164 0.214 0.549 0.800 0.600 CB 1.574 11 residues pruned to eliminate duplicates Z: 9 15.510 2.068 0.257 0.801 1.000 0.625 CB 1.621 9 residues pruned to eliminate duplicates Z: 9 16.715 2.010 0.728 0.675 1.000 0.500 CB 1.448 9 residues pruned to eliminate duplicates Z: 9 16.975 2.080 0.479 0.735 1.000 0.625 CB 1.579 9 residues pruned to eliminate duplicates Z: 14 10.012 1.870 0.501 0.414 0.846 0.385 CB 1.279 14 residues pruned to eliminate duplicates Z: 9 16.759 2.011 0.359 0.792 1.000 0.625 CB 1.679 9 residues pruned to eliminate duplicates Z: 11 14.779 2.161 0.446 0.592 0.900 0.600 CB 1.522 11 residues pruned to eliminate duplicates Z: 12 12.875 2.019 0.457 0.511 0.909 0.545 CB 1.437 12 residues pruned to eliminate duplicates Z: 12 11.289 2.021 0.460 0.568 0.727 0.545 CB 1.486 12 residues pruned to eliminate duplicates Z: 10 7.781 1.729 0.406 0.394 0.889 0.333 CB 1.343 7 residues pruned to eliminate duplicates Z: 12 14.280 1.991 0.330 0.753 0.909 0.727 CB 1.428 14 residues pruned to eliminate duplicates Z: 10 13.300 2.007 0.422 0.749 1.000 0.889 CB 1.243 10 residues pruned to eliminate duplicates Z: 13 11.102 1.833 0.378 0.594 0.917 0.583 CB 1.266 13 residues pruned to eliminate duplicates Z: 16 11.968 1.862 0.315 0.512 0.933 0.467 CB 1.337 19 residues pruned to eliminate duplicates Z: 12 13.171 2.008 0.551 0.625 0.818 0.545 CB 1.386 12 residues pruned to eliminate duplicates Z: 16 10.571 1.814 0.504 0.469 0.867 0.400 CB 1.190 16 residues pruned to eliminate duplicates Z: 17 10.741 1.832 0.459 0.427 0.938 0.375 CB 1.156 18 residues pruned to eliminate duplicates Z: 23 10.108 1.962 0.324 0.337 0.818 0.364 CB 1.211 14 residues pruned to eliminate duplicates Z: 11 8.754 2.054 0.212 0.447 0.900 0.400 CB 1.305 11 residues pruned to eliminate duplicates Z: 11 8.869 1.917 0.506 0.479 0.700 0.200 CB 1.418 11 residues pruned to eliminate duplicates Z: 8 9.204 2.129 0.361 0.486 0.857 0.286 CB 1.421 8 residues pruned to eliminate duplicates Z: 24 9.544 1.940 0.242 0.334 0.783 0.304 CB 1.264 24 residues pruned to eliminate duplicates Z: 19 8.470 2.115 0.244 0.368 0.667 0.167 CB 1.312 19 residues pruned to eliminate duplicates Z: 7 4.128 2.320 0.019 0.324 0.667 0.333 CB 1.299 7 residues pruned to eliminate duplicates Z: 8 4.833 2.219 0.041 0.330 0.714 0.286 CB 1.334 8 residues pruned to eliminate duplicates Z: 8 6.188 2.225 0.046 0.397 0.857 0.143 CB 1.308 8 residues pruned to eliminate duplicates Z: 8 6.008 2.211 0.101 0.400 0.714 0.000 CB 1.453 8 residues pruned to eliminate duplicates Z: 8 4.846 2.276 -0.009 0.321 0.857 0.286 CB 1.155 8 residues pruned to eliminate duplicates Z: 7 8.734 2.128 0.092 0.572 0.833 0.333 CB 1.718 17 residues pruned to eliminate duplicates Z: 13 10.458 1.872 0.294 0.633 0.917 0.500 CB 1.201 13 residues pruned to eliminate duplicates Z: 14 16.861 2.205 0.698 0.498 0.769 0.462 CB 1.628 14 residues pruned to eliminate duplicates Z: 8 10.926 2.382 0.463 0.412 0.857 0.571 CB 1.516 8 residues pruned to eliminate duplicates Z: 10 18.876 2.359 0.405 0.524 1.000 0.556 CB 1.855 10 residues pruned to eliminate duplicates Z: 14 14.653 2.157 0.583 0.427 0.769 0.308 CB 1.669 14 residues pruned to eliminate duplicates Z: 14 19.637 2.127 0.580 0.529 0.923 0.308 CB 1.707 14 residues pruned to eliminate duplicates Z: 11 14.559 2.083 0.471 0.686 0.800 0.500 N 1.583 11 residues pruned to eliminate duplicates Z: 12 17.045 2.230 0.693 0.491 0.818 0.364 N 1.680 12 residues pruned to eliminate duplicates Z: 15 15.084 2.111 0.507 0.421 0.857 0.214 CB 1.606 13 residues pruned to eliminate duplicates Z: 14 21.606 2.151 0.629 0.546 0.923 0.385 CB 1.771 16 residues pruned to eliminate duplicates Z: 10 11.510 1.916 0.232 0.752 0.889 0.444 CB 1.460 9 residues pruned to eliminate duplicates Z: 9 8.841 2.069 -0.088 0.736 1.000 0.625 CB 1.340 9 residues pruned to eliminate duplicates Z: 11 8.712 1.918 0.052 0.595 1.000 0.600 CB 1.247 9 residues pruned to eliminate duplicates Z: 10 8.219 1.995 -0.055 0.622 0.889 0.556 CB 1.456 10 residues pruned to eliminate duplicates Z: 11 8.363 1.901 0.000 0.676 0.900 0.400 CB 1.315 11 residues pruned to eliminate duplicates Z: 10 10.564 1.998 0.214 0.584 0.889 0.444 CB 1.506 11 residues pruned to eliminate duplicates Z: 11 7.519 1.772 0.263 0.614 0.700 0.400 CB 1.362 11 residues pruned to eliminate duplicates 209 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 8 E: 12 F: 9 G: 10 H: 11 I: 9 J: 12 K: 8 L: 14 M: 12 N: 25 O: 11 P: 23 Q: 14 R: 11 CC for partial structure against native data = 12.97 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.514, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.748 for dens.mod. cycle 2 = 0.300, Contrast = 0.635, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.634, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2743 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 580 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.818 2.042 0.519 0.524 0.833 0.667 CB 1.669 B: 7 5.161 1.874 0.755 0.337 0.500 0.333 O 1.530 C: 13 7.977 2.064 0.218 0.467 0.917 0.417 CB 1.034 D: 10 10.535 2.252 0.517 0.677 0.667 0.444 CB 1.311 E: 11 5.449 1.786 0.513 0.280 0.800 0.400 N 1.021 F: 7 16.006 2.030 0.625 0.789 1.000 0.500 CB 1.536 G: 13 11.182 2.152 0.342 0.580 0.667 0.500 CB 1.553 12 residues pruned to eliminate duplicates H: 11 12.213 2.411 0.017 0.668 0.900 0.600 CB 1.498 10 residues pruned to eliminate duplicates I: 9 5.167 1.907 0.558 0.347 0.625 0.500 CB 1.162 J: 10 16.379 1.949 0.731 0.848 0.889 0.667 CB 1.350 K: 8 19.887 2.005 0.622 0.892 1.000 1.000 O 1.661 7 residues pruned to eliminate duplicates L: 14 19.727 2.070 0.663 0.642 0.923 0.538 CB 1.508 14 residues pruned to eliminate duplicates M: 10 5.585 1.887 0.180 0.536 0.889 0.444 CB 0.908 N: 7 5.178 1.694 -0.046 0.708 0.833 0.500 CB 1.301 O: 10 6.153 1.803 0.204 0.592 0.778 0.556 CB 1.112 P: 12 17.270 2.146 0.388 0.625 1.000 0.455 CB 1.554 10 residues pruned to eliminate duplicates Q: 9 10.352 1.916 0.352 0.589 0.875 0.500 CB 1.484 R: 12 15.799 2.051 0.228 0.778 1.000 0.727 O 1.480 S: 10 16.998 2.191 0.570 0.798 1.000 0.556 CB 1.269 11 residues pruned to eliminate duplicates T: 10 11.486 2.036 -0.034 0.806 1.000 0.667 CB 1.490 9 residues pruned to eliminate duplicates U: 8 6.319 1.796 0.338 0.374 1.000 0.429 CB 1.138 V: 9 6.095 1.496 0.797 0.281 0.750 0.500 CB 1.369 W: 7 5.474 1.889 0.243 0.469 0.833 0.500 CB 1.179 X: 11 7.411 2.027 0.168 0.344 0.800 0.200 N 1.466 Y: 12 8.207 1.984 -0.014 0.794 1.000 0.636 CB 0.977 Z: 8 5.930 2.192 0.018 0.278 1.000 0.571 CB 1.291 Z: 9 7.723 2.009 0.267 0.626 0.875 0.500 CB 1.089 8 residues pruned to eliminate duplicates Z: 21 6.950 1.946 0.266 0.286 0.650 0.400 CB 1.235 19 residues pruned to eliminate duplicates Z: 8 9.733 1.861 0.510 0.517 0.857 0.571 O 1.502 8 residues pruned to eliminate duplicates Z: 10 10.115 1.688 0.867 0.779 0.889 0.556 N 0.941 Z: 7 5.225 1.999 0.259 0.423 0.667 0.500 O 1.377 7 residues pruned to eliminate duplicates Z: 8 2.957 1.881 -0.314 0.461 0.714 0.571 O 1.262 8 residues pruned to eliminate duplicates Z: 9 10.711 2.073 0.203 0.619 0.875 0.625 CB 1.550 Z: 12 5.585 2.030 0.196 0.278 0.636 0.364 CB 1.401 Z: 6 5.233 1.612 0.665 0.416 0.800 0.600 CB 1.190 Z: 11 17.526 2.219 0.288 0.629 1.000 0.700 CB 1.716 11 residues pruned to eliminate duplicates Z: 7 8.068 2.115 -0.012 0.624 1.000 0.500 O 1.402 5 residues pruned to eliminate duplicates Z: 6 4.076 1.835 -0.105 0.459 0.800 0.400 CB 1.447 Z: 9 6.277 1.884 0.596 0.233 0.750 0.250 O 1.343 Z: 8 8.000 1.799 0.577 0.490 0.714 0.286 CB 1.507 Z: 10 3.252 1.815 -0.066 0.504 0.667 0.444 CB 0.955 10 residues pruned to eliminate duplicates Z: 12 9.211 2.090 0.347 0.512 0.818 0.545 CB 1.191 11 residues pruned to eliminate duplicates Z: 8 9.889 1.788 0.368 0.822 1.000 0.714 CB 1.156 Z: 7 6.455 1.792 0.385 0.572 0.667 0.667 O 1.485 Z: 8 4.425 1.628 0.207 0.452 0.714 0.571 N 1.252 7 residues pruned to eliminate duplicates Z: 8 6.498 1.962 0.233 0.444 0.714 0.429 CB 1.505 Z: 10 6.943 1.699 0.348 0.589 0.667 0.444 CB 1.393 6 1.614 1.412 1.005 0.372 0.600 0.400 CB 0.488 ? Z: 10 10.977 1.986 0.238 0.830 0.889 0.667 CB 1.259 11 residues pruned to eliminate duplicates Z: 7 4.699 1.855 -0.098 0.702 0.667 0.167 N 1.431 Z: 12 6.903 1.962 0.231 0.375 0.818 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 11 12.673 2.055 0.316 0.596 0.900 0.500 CB 1.502 9 residues pruned to eliminate duplicates Z: 12 4.130 1.823 0.394 0.238 0.727 0.455 CB 0.913 7 1.954 1.379 0.610 0.711 0.500 0.500 N 0.593 ? Z: 9 4.787 2.133 0.116 0.672 0.750 0.500 CB 0.809 Z: 8 7.446 1.709 0.479 0.613 0.857 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 9 4.860 1.576 0.262 0.331 0.750 0.625 N 1.387 Z: 20 6.196 1.958 0.161 0.268 0.684 0.263 CB 1.189 Z: 11 11.006 2.043 0.348 0.505 0.800 0.700 CB 1.572 11 residues pruned to eliminate duplicates Z: 6 6.919 1.595 0.099 0.685 1.000 0.600 CB 1.489 Z: 20 11.121 2.066 0.403 0.437 0.737 0.263 CB 1.274 20 residues pruned to eliminate duplicates 7 1.653 1.376 0.240 0.346 0.667 0.500 CB 0.701 ? Z: 7 4.553 1.718 0.437 0.326 0.667 0.500 CB 1.366 Z: 14 7.187 1.821 0.771 0.241 0.692 0.308 CB 1.205 10 residues pruned to eliminate duplicates Z: 9 14.202 2.004 0.591 0.530 1.000 0.625 O 1.529 9 residues pruned to eliminate duplicates Z: 7 5.814 1.696 0.518 0.472 0.667 0.667 C 1.421 7 residues pruned to eliminate duplicates Z: 12 17.623 2.127 0.492 0.726 1.000 0.727 CB 1.365 13 residues pruned to eliminate duplicates Z: 10 11.520 2.060 0.062 0.694 0.889 0.667 CB 1.653 10 residues pruned to eliminate duplicates Z: 8 5.717 1.935 0.348 0.449 0.857 0.429 CB 1.018 6 residues pruned to eliminate duplicates Z: 7 4.467 1.641 0.086 0.406 0.833 0.667 N 1.356 Z: 8 4.318 1.691 0.883 0.260 0.571 0.429 CB 1.180 Z: 8 15.721 2.002 0.371 0.890 1.000 0.857 N 1.558 8 residues pruned to eliminate duplicates Z: 10 4.794 1.779 -0.013 0.482 0.889 0.667 CB 1.042 Z: 19 7.862 1.918 0.324 0.298 0.667 0.389 CB 1.371 32 residues pruned to eliminate duplicates Z: 8 5.550 1.750 0.700 0.474 0.714 0.429 CB 1.014 Z: 9 12.332 1.909 0.404 0.775 1.000 0.625 CB 1.277 8 residues pruned to eliminate duplicates Z: 6 8.665 1.995 0.279 0.545 1.000 0.400 O 1.454 Z: 10 5.236 1.994 0.171 0.586 0.889 0.333 CB 0.774 Z: 7 5.352 1.918 0.483 0.220 0.667 0.167 CB 1.601 Z: 8 4.995 1.492 0.404 0.576 0.857 0.286 O 0.978 Z: 8 4.702 1.638 0.965 0.419 0.571 0.286 CB 1.052 Z: 8 5.930 1.633 0.487 0.331 0.857 0.571 N 1.297 Z: 7 3.639 1.801 0.284 0.520 0.667 0.333 CB 0.945 Z: 6 7.343 1.963 0.517 0.399 0.800 0.400 N 1.533 5 residues pruned to eliminate duplicates Z: 9 10.808 1.888 0.484 0.518 0.875 0.875 N 1.531 9 residues pruned to eliminate duplicates Z: 8 12.820 1.934 0.616 0.793 1.000 0.857 CB 1.199 Z: 6 8.536 1.784 0.433 0.816 1.000 0.800 N 1.135 Z: 9 4.276 1.809 0.024 0.300 0.750 0.625 O 1.361 Z: 7 5.300 1.569 0.855 0.481 0.667 0.500 O 1.136 Z: 10 5.452 1.760 0.223 0.257 0.778 0.333 CB 1.434 8 residues pruned to eliminate duplicates 6 0.756 1.518 0.503 0.268 0.400 0.200 N 0.483 ? Z: 8 7.485 1.424 0.498 0.856 1.000 0.571 CB 0.978 Z: 12 2.837 1.585 0.011 0.294 0.636 0.273 CB 1.056 Z: 10 6.814 1.907 0.336 0.305 0.778 0.222 CB 1.423 6 residues pruned to eliminate duplicates Z: 8 3.597 1.629 0.109 0.538 0.714 0.429 N 1.016 8 residues pruned to eliminate duplicates Z: 6 2.648 1.335 0.682 0.267 0.600 0.600 CA 1.146 Z: 7 8.511 1.757 0.925 0.312 0.833 0.333 N 1.519 Z: 10 12.601 1.980 0.813 0.746 0.778 0.333 CB 1.207 9 residues pruned to eliminate duplicates Z: 10 11.683 1.976 0.233 0.656 0.889 0.667 CB 1.556 9 residues pruned to eliminate duplicates Z: 12 8.101 2.031 0.352 0.514 0.727 0.636 CB 1.207 12 residues pruned to eliminate duplicates Z: 8 7.613 1.799 0.478 0.604 0.714 0.714 N 1.372 8 residues pruned to eliminate duplicates Z: 8 9.237 1.865 0.386 0.513 0.857 0.429 CB 1.556 Z: 7 11.881 1.979 0.755 0.535 0.833 0.333 N 1.619 7 residues pruned to eliminate duplicates Z: 11 12.534 2.068 0.148 0.665 1.000 0.600 CB 1.433 11 residues pruned to eliminate duplicates Z: 9 4.833 1.658 0.778 0.343 0.500 0.500 C 1.375 Z: 6 4.618 1.828 0.212 0.342 0.800 0.600 N 1.384 Z: 10 6.740 1.746 0.427 0.638 0.667 0.333 CB 1.188 Z: 15 5.143 1.827 0.355 0.167 0.571 0.286 O 1.457 Z: 10 6.192 1.954 0.139 0.445 0.667 0.556 CB 1.471 10 residues pruned to eliminate duplicates Z: 8 4.847 1.800 0.138 0.340 0.714 0.714 O 1.491 8 residues pruned to eliminate duplicates Z: 9 6.082 1.671 0.181 0.709 0.875 0.750 CB 1.031 Z: 7 4.627 1.669 1.246 0.249 0.500 0.333 C 1.345 Z: 6 2.561 1.227 0.349 0.422 0.800 0.600 C 0.939 Z: 6 4.321 1.550 0.512 0.493 0.600 0.600 O 1.384 Z: 11 5.654 1.644 0.317 0.552 0.800 0.300 CB 0.981 7 residues pruned to eliminate duplicates Z: 9 5.901 1.804 0.138 0.521 0.750 0.500 N 1.327 19 residues pruned to eliminate duplicates Z: 9 5.033 1.734 0.398 0.380 0.750 0.375 CB 1.113 Z: 9 9.279 1.801 0.735 0.657 0.750 0.500 CB 1.211 7 residues pruned to eliminate duplicates Z: 12 15.375 1.973 0.525 0.719 0.818 0.727 N 1.544 8 residues pruned to eliminate duplicates Z: 12 7.246 1.949 0.379 0.476 0.636 0.636 CB 1.308 10 residues pruned to eliminate duplicates Z: 7 4.253 1.802 0.489 0.440 0.667 0.500 CB 1.033 Z: 8 4.830 1.466 0.720 0.384 0.714 0.429 O 1.146 Z: 8 5.075 1.455 0.769 0.394 0.714 0.286 CB 1.167 8 residues pruned to eliminate duplicates Z: 8 3.658 1.641 0.183 0.483 0.714 0.571 CB 1.014 7 residues pruned to eliminate duplicates Z: 8 9.926 1.854 0.610 0.558 0.857 0.571 N 1.386 9 residues pruned to eliminate duplicates Z: 6 3.627 1.410 1.228 0.350 0.800 0.400 O 0.760 6 0.770 1.343 0.139 0.300 0.400 0.400 CB 0.704 ? Z: 8 3.074 1.675 0.420 0.100 0.714 0.429 CB 1.140 Z: 8 5.665 1.939 0.531 0.354 0.571 0.286 N 1.478 Z: 7 5.507 1.762 0.164 0.554 0.833 0.667 O 1.249 8 residues pruned to eliminate duplicates Z: 7 3.429 1.374 1.233 0.330 0.500 0.333 CB 1.099 Z: 8 3.034 1.755 0.435 0.237 0.571 0.429 CB 1.081 Z: 9 3.970 1.945 -0.050 0.400 1.000 0.375 CB 0.844 9 residues pruned to eliminate duplicates Z: 9 3.990 1.591 0.662 0.281 0.625 0.375 CB 1.093 Z: 12 9.797 2.029 0.543 0.491 0.818 0.545 CB 1.164 12 residues pruned to eliminate duplicates Z: 8 7.182 1.731 0.728 0.455 1.000 0.429 CB 0.950 Z: 6 3.363 1.688 0.404 0.557 0.800 0.400 CB 0.751 6 residues pruned to eliminate duplicates Z: 9 7.793 1.996 0.272 0.697 0.875 0.500 CB 1.036 Z: 6 4.447 1.846 0.360 0.419 0.800 0.600 CB 1.077 Z: 11 14.174 1.854 0.466 0.776 1.000 0.700 CB 1.292 11 residues pruned to eliminate duplicates Z: 9 9.616 1.792 0.535 0.797 0.875 0.875 N 1.089 7 residues pruned to eliminate duplicates Z: 12 8.217 1.622 0.232 0.523 1.000 0.455 CB 1.213 11 residues pruned to eliminate duplicates Z: 8 3.369 1.637 0.339 0.567 0.714 0.429 CB 0.762 8 residues pruned to eliminate duplicates Z: 6 8.249 1.673 0.234 0.776 1.000 0.800 O 1.400 Z: 6 2.244 1.364 0.427 0.394 0.800 0.600 N 0.721 6 1.783 1.702 0.837 0.435 0.400 0.200 CB 0.682 ? 8 1.439 1.645 0.283 0.346 0.714 0.286 CB 0.426 ? Z: 9 12.597 1.766 0.723 0.411 1.000 0.625 N 1.607 9 residues pruned to eliminate duplicates Z: 9 6.697 1.813 0.343 0.471 0.750 0.375 CB 1.335 8 residues pruned to eliminate duplicates Z: 8 4.187 1.761 0.416 0.415 0.714 0.429 N 0.971 Z: 9 8.742 1.856 0.164 0.726 0.875 0.375 CB 1.334 15 residues pruned to eliminate duplicates Z: 11 4.553 1.829 0.256 0.325 0.700 0.500 CB 1.085 8 residues pruned to eliminate duplicates Z: 8 4.500 1.863 0.130 0.385 0.714 0.429 CB 1.279 8 residues pruned to eliminate duplicates Z: 11 9.797 2.021 0.509 0.513 0.700 0.600 CB 1.434 11 residues pruned to eliminate duplicates Z: 7 6.946 1.625 0.781 0.403 0.833 0.667 N 1.302 Z: 6 4.277 1.356 0.408 0.467 1.000 0.400 O 1.036 Z: 10 6.059 1.695 0.537 0.579 0.778 0.444 CB 0.923 10 residues pruned to eliminate duplicates Z: 7 8.051 2.091 0.267 0.345 1.000 0.667 CB 1.468 7 residues pruned to eliminate duplicates Z: 7 6.433 1.422 0.784 0.666 0.667 0.500 CA 1.332 Z: 7 2.814 1.511 0.080 0.365 0.833 0.333 CB 0.977 Z: 11 4.082 1.558 -0.135 0.446 0.900 0.400 CB 1.125 11 residues pruned to eliminate duplicates Z: 8 10.780 1.745 0.415 0.772 1.000 0.714 CB 1.297 5 residues pruned to eliminate duplicates Z: 7 5.981 1.897 0.132 0.309 1.000 0.167 CB 1.406 Z: 9 3.852 1.719 0.437 0.440 0.625 0.250 CB 0.938 Z: 7 3.145 1.684 0.124 0.334 1.000 0.500 CB 0.814 Z: 8 4.028 1.507 0.063 0.546 0.857 0.571 CB 1.060 Z: 6 2.071 1.315 1.045 0.343 0.800 0.600 N 0.511 Z: 6 4.817 1.692 0.481 0.549 0.800 0.800 O 1.024 6 residues pruned to eliminate duplicates Z: 6 2.365 1.323 0.156 0.395 0.800 0.400 N 0.966 Z: 7 2.128 1.373 0.523 0.181 0.667 0.333 N 0.915 Z: 11 12.600 2.066 0.403 0.502 0.900 0.800 N 1.525 18 residues pruned to eliminate duplicates Z: 11 7.330 1.642 0.276 0.527 0.900 0.500 O 1.197 Z: 9 5.288 1.615 0.706 0.267 0.750 0.500 N 1.180 Z: 6 4.823 1.269 1.019 0.704 0.800 0.600 O 0.874 Z: 11 4.721 1.469 0.426 0.390 0.900 0.300 CB 0.890 Z: 7 4.739 1.825 0.739 0.265 0.667 0.333 CB 1.196 Z: 9 7.119 1.766 1.070 0.368 0.625 0.375 CB 1.269 Z: 6 4.245 1.651 0.644 0.542 0.600 0.400 N 1.119 Z: 6 3.997 1.578 0.298 0.504 0.800 0.400 CB 1.086 Z: 6 5.200 1.456 0.549 0.503 1.000 0.800 N 1.029 Z: 10 6.575 1.578 0.877 0.350 0.667 0.444 N 1.305 Z: 8 2.239 1.387 0.243 0.321 0.571 0.571 O 1.047 6 1.532 1.569 0.576 0.101 0.400 0.200 CB 1.153 ? Z: 9 6.412 1.868 0.457 0.428 0.625 0.500 N 1.436 Z: 8 7.565 2.003 0.488 0.321 0.857 0.429 CB 1.363 Z: 7 7.166 1.856 0.906 0.312 0.667 0.500 CB 1.528 Z: 13 5.254 1.763 0.291 0.229 0.667 0.417 CB 1.372 Z: 10 2.704 1.519 0.280 0.194 0.667 0.444 N 1.002 Z: 9 5.169 1.524 0.592 0.373 0.875 0.625 CB 0.987 Z: 13 5.225 1.837 0.225 0.452 0.583 0.333 N 1.206 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.946 1.621 0.241 0.647 0.857 0.714 CB 1.137 6 residues pruned to eliminate duplicates Z: 7 5.655 1.621 -0.076 0.839 0.833 0.833 CB 1.381 7 residues pruned to eliminate duplicates Z: 9 4.244 1.629 0.032 0.533 0.750 0.250 CB 1.152 9 residues pruned to eliminate duplicates Z: 6 7.102 1.857 0.125 0.732 0.800 0.400 CB 1.542 6 residues pruned to eliminate duplicates Z: 15 3.605 1.561 0.411 0.296 0.500 0.286 CB 1.099 Z: 6 2.747 1.643 0.220 0.307 0.800 0.400 CB 0.950 6 residues pruned to eliminate duplicates Z: 8 4.321 1.869 0.480 0.355 0.714 0.286 CB 0.967 8 residues pruned to eliminate duplicates Z: 8 6.636 1.957 0.120 0.396 1.000 0.429 CB 1.277 12 residues pruned to eliminate duplicates Z: 6 5.850 1.695 0.842 0.255 0.800 0.200 N 1.387 7 residues pruned to eliminate duplicates Z: 9 5.665 1.662 0.115 0.571 0.875 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 16 8.830 1.966 0.221 0.411 0.800 0.467 CB 1.303 20 residues pruned to eliminate duplicates Z: 6 7.421 2.023 0.394 0.357 0.800 0.400 CB 1.716 7 residues pruned to eliminate duplicates Z: 6 4.583 1.433 0.466 0.462 1.000 0.600 CB 1.014 Z: 6 4.011 1.740 0.344 0.275 0.800 0.200 CB 1.237 Z: 7 5.579 1.501 0.380 0.499 0.833 0.333 N 1.321 Z: 9 14.173 2.216 0.595 0.637 0.750 0.250 CB 1.663 Z: 9 8.467 2.301 0.574 0.392 0.625 0.125 CB 1.483 9 residues pruned to eliminate duplicates Z: 9 7.421 2.261 0.207 0.422 0.750 0.500 CB 1.391 9 residues pruned to eliminate duplicates Z: 8 11.346 2.390 0.428 0.504 0.857 0.286 CB 1.460 8 residues pruned to eliminate duplicates Z: 8 11.613 2.364 0.253 0.648 1.000 0.286 CB 1.291 8 residues pruned to eliminate duplicates Z: 8 6.230 2.350 0.318 0.452 0.714 0.143 CB 1.118 8 residues pruned to eliminate duplicates Z: 10 9.788 2.262 0.469 0.574 0.667 0.333 CB 1.371 9 residues pruned to eliminate duplicates Z: 9 7.113 2.081 0.366 0.565 0.625 0.250 CB 1.330 9 residues pruned to eliminate duplicates Z: 11 13.470 2.481 0.146 0.501 0.900 0.500 CB 1.662 11 residues pruned to eliminate duplicates Z: 10 14.464 2.407 0.386 0.624 0.889 0.556 CB 1.446 11 residues pruned to eliminate duplicates Z: 11 11.218 2.460 0.245 0.582 0.700 0.500 CB 1.530 11 residues pruned to eliminate duplicates Z: 12 10.194 2.339 0.261 0.473 0.727 0.545 CB 1.472 12 residues pruned to eliminate duplicates Z: 11 12.651 2.428 0.146 0.456 0.900 0.400 CB 1.672 11 residues pruned to eliminate duplicates Z: 11 16.164 2.486 0.284 0.578 0.900 0.600 CB 1.650 10 residues pruned to eliminate duplicates Z: 11 11.712 2.297 0.517 0.451 0.800 0.400 CB 1.397 11 residues pruned to eliminate duplicates Z: 12 11.887 2.315 0.413 0.449 0.818 0.545 CB 1.410 12 residues pruned to eliminate duplicates Z: 8 12.191 2.467 0.137 0.603 0.857 0.714 CB 1.738 8 residues pruned to eliminate duplicates Z: 12 5.417 1.617 0.544 0.319 0.727 0.182 N 1.098 16 residues pruned to eliminate duplicates Z: 9 9.130 1.894 0.621 0.487 0.750 0.000 CB 1.421 8 residues pruned to eliminate duplicates Z: 10 8.356 1.768 0.521 0.627 0.667 0.111 N 1.378 10 residues pruned to eliminate duplicates Z: 10 7.241 1.835 0.382 0.669 0.667 0.333 CB 1.221 10 residues pruned to eliminate duplicates Z: 11 6.789 1.800 0.083 0.498 0.800 0.200 CB 1.380 11 residues pruned to eliminate duplicates Z: 11 5.100 1.678 0.255 0.401 0.800 0.100 CB 1.063 9 residues pruned to eliminate duplicates Z: 7 5.121 1.696 0.096 0.488 0.833 0.167 CB 1.366 8 residues pruned to eliminate duplicates Z: 11 17.905 2.177 0.376 0.763 1.000 0.700 CB 1.496 11 residues pruned to eliminate duplicates Z: 8 8.862 2.104 0.912 0.478 0.571 0.286 CB 1.490 8 residues pruned to eliminate duplicates Z: 12 14.784 2.110 0.509 0.616 0.818 0.364 CB 1.534 12 residues pruned to eliminate duplicates Z: 11 21.926 2.206 0.583 0.721 1.000 0.800 CB 1.627 11 residues pruned to eliminate duplicates Z: 11 15.811 2.038 0.720 0.704 0.800 0.600 N 1.482 11 residues pruned to eliminate duplicates Z: 11 13.441 2.028 0.578 0.502 0.900 0.700 CB 1.473 11 residues pruned to eliminate duplicates Z: 10 15.446 2.187 0.462 0.550 0.889 0.667 CB 1.724 9 residues pruned to eliminate duplicates Z: 10 17.717 2.051 0.719 0.687 0.889 0.556 CB 1.587 10 residues pruned to eliminate duplicates Z: 11 10.606 1.928 0.455 0.496 0.800 0.200 N 1.500 Z: 11 18.429 2.132 0.492 0.688 1.000 0.700 CB 1.543 22 residues pruned to eliminate duplicates Z: 8 20.350 2.039 0.690 0.870 1.000 0.857 CB 1.628 8 residues pruned to eliminate duplicates Z: 8 17.702 2.029 0.584 0.882 1.000 1.000 CB 1.506 8 residues pruned to eliminate duplicates Z: 8 19.033 2.049 0.561 0.875 1.000 1.000 CB 1.635 8 residues pruned to eliminate duplicates Z: 8 20.122 2.050 0.595 0.873 1.000 0.714 CB 1.694 8 residues pruned to eliminate duplicates Z: 10 10.769 1.628 0.619 0.794 0.889 0.667 CB 1.183 9 residues pruned to eliminate duplicates Z: 8 19.050 2.010 0.560 0.873 1.000 0.857 N 1.672 9 residues pruned to eliminate duplicates Z: 6 9.089 1.944 0.825 0.450 0.800 0.200 N 1.508 Z: 7 7.608 1.839 0.445 0.548 0.667 0.500 O 1.672 6 residues pruned to eliminate duplicates Z: 6 6.708 1.915 0.412 0.448 0.800 0.400 N 1.463 6 residues pruned to eliminate duplicates Z: 12 10.593 1.808 0.502 0.473 0.818 0.182 N 1.478 13 residues pruned to eliminate duplicates Z: 13 13.040 1.927 0.660 0.680 0.667 0.500 N 1.496 23 residues pruned to eliminate duplicates Z: 13 10.110 1.881 0.518 0.692 0.583 0.583 CB 1.470 30 residues pruned to eliminate duplicates Z: 11 7.869 2.045 0.374 0.473 0.700 0.400 N 1.300 30 residues pruned to eliminate duplicates Z: 8 6.744 1.817 0.155 0.666 0.714 0.286 N 1.459 8 residues pruned to eliminate duplicates Z: 13 10.672 1.948 0.537 0.491 0.750 0.417 CB 1.385 13 residues pruned to eliminate duplicates Z: 11 10.981 2.109 0.445 0.706 0.700 0.400 CB 1.350 11 residues pruned to eliminate duplicates Z: 10 7.097 2.021 0.159 0.538 0.667 0.222 N 1.459 10 residues pruned to eliminate duplicates Z: 11 9.018 1.987 0.468 0.635 0.700 0.300 CB 1.230 11 residues pruned to eliminate duplicates Z: 6 4.500 2.082 0.255 0.458 0.600 0.200 N 1.341 6 residues pruned to eliminate duplicates Z: 8 6.800 2.046 0.219 0.541 1.000 0.571 CB 0.990 8 residues pruned to eliminate duplicates Z: 7 7.278 2.135 0.184 0.677 1.000 0.500 CB 0.999 7 residues pruned to eliminate duplicates Z: 12 10.762 2.103 0.404 0.541 0.818 0.545 CB 1.291 12 residues pruned to eliminate duplicates Z: 11 5.664 1.916 0.262 0.549 0.800 0.500 CB 0.883 11 residues pruned to eliminate duplicates Z: 13 8.792 2.016 0.322 0.463 0.833 0.417 CB 1.187 13 residues pruned to eliminate duplicates Z: 7 12.684 2.180 0.471 0.564 1.000 0.333 CB 1.518 7 residues pruned to eliminate duplicates Z: 11 9.465 1.988 0.616 0.403 0.800 0.200 CB 1.290 11 residues pruned to eliminate duplicates Z: 12 8.166 2.064 0.317 0.509 0.818 0.273 CB 1.097 12 residues pruned to eliminate duplicates Z: 12 8.606 2.091 0.245 0.519 0.909 0.636 CB 1.076 12 residues pruned to eliminate duplicates Z: 7 6.016 2.150 0.297 0.392 0.667 0.000 N 1.481 7 residues pruned to eliminate duplicates Z: 6 5.423 2.336 -0.133 0.442 0.800 0.200 CB 1.590 6 residues pruned to eliminate duplicates Z: 11 6.868 2.111 0.091 0.376 0.800 0.100 CB 1.345 11 residues pruned to eliminate duplicates Z: 11 7.802 2.000 0.029 0.433 0.900 0.200 CB 1.429 11 residues pruned to eliminate duplicates Z: 9 6.672 2.221 -0.035 0.404 0.875 0.125 CB 1.391 9 residues pruned to eliminate duplicates Z: 8 4.834 2.051 0.000 0.339 0.857 0.286 CB 1.238 8 residues pruned to eliminate duplicates Z: 19 7.893 2.062 0.193 0.329 0.667 0.333 CB 1.369 19 residues pruned to eliminate duplicates Z: 12 5.837 1.991 0.052 0.307 0.818 0.273 N 1.271 12 residues pruned to eliminate duplicates Z: 24 9.648 2.112 0.273 0.384 0.739 0.261 CB 1.145 24 residues pruned to eliminate duplicates Z: 14 8.058 2.116 0.276 0.344 0.692 0.231 CB 1.415 14 residues pruned to eliminate duplicates Z: 26 13.350 2.026 0.399 0.395 0.880 0.280 CB 1.196 26 residues pruned to eliminate duplicates Z: 25 18.505 2.151 0.420 0.467 0.875 0.292 CB 1.461 25 residues pruned to eliminate duplicates Z: 26 14.030 2.116 0.306 0.413 0.800 0.320 CB 1.390 26 residues pruned to eliminate duplicates Z: 12 15.258 2.221 0.326 0.638 0.818 0.545 CB 1.677 12 residues pruned to eliminate duplicates Z: 13 15.299 2.114 0.605 0.708 0.833 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 15 16.353 2.072 0.527 0.648 0.857 0.571 CB 1.404 15 residues pruned to eliminate duplicates Z: 13 19.929 2.242 0.655 0.677 0.833 0.583 CB 1.581 13 residues pruned to eliminate duplicates Z: 14 17.987 2.191 0.513 0.608 0.846 0.615 CB 1.605 14 residues pruned to eliminate duplicates Z: 13 24.103 2.274 0.755 0.716 0.917 0.583 CB 1.565 15 residues pruned to eliminate duplicates Z: 7 8.600 1.577 0.833 0.448 1.000 0.667 CB 1.282 6 residues pruned to eliminate duplicates Z: 10 12.431 1.821 0.389 0.812 1.000 0.889 CB 1.249 10 residues pruned to eliminate duplicates Z: 12 12.615 2.125 0.378 0.514 0.909 0.455 CB 1.409 12 residues pruned to eliminate duplicates Z: 8 15.980 2.164 0.500 0.739 1.000 0.571 CB 1.501 8 residues pruned to eliminate duplicates Z: 10 14.232 2.086 0.442 0.563 1.000 0.667 CB 1.484 10 residues pruned to eliminate duplicates Z: 9 14.872 2.142 0.265 0.727 1.000 0.750 CB 1.582 9 residues pruned to eliminate duplicates Z: 10 14.877 2.229 0.273 0.602 1.000 0.556 CB 1.586 10 residues pruned to eliminate duplicates Z: 11 14.520 2.210 0.292 0.552 1.000 0.400 CB 1.529 11 residues pruned to eliminate duplicates Z: 10 15.814 2.220 0.317 0.623 1.000 0.667 CB 1.605 10 residues pruned to eliminate duplicates Z: 13 14.248 1.964 0.475 0.727 0.750 0.583 CB 1.543 13 residues pruned to eliminate duplicates Z: 11 13.514 1.908 0.232 0.679 1.000 0.800 CB 1.541 10 residues pruned to eliminate duplicates Z: 12 17.575 2.023 0.413 0.669 1.000 0.636 CB 1.586 13 residues pruned to eliminate duplicates Z: 12 11.326 1.906 0.431 0.701 0.818 0.727 CB 1.274 12 residues pruned to eliminate duplicates Z: 15 5.850 1.913 0.398 0.272 0.571 0.143 CB 1.324 15 residues pruned to eliminate duplicates Z: 12 12.511 2.006 0.578 0.506 0.818 0.455 CB 1.448 12 residues pruned to eliminate duplicates Z: 16 14.075 1.853 0.381 0.497 1.000 0.400 CB 1.424 14 residues pruned to eliminate duplicates Z: 12 13.433 1.991 0.550 0.726 0.727 0.545 CB 1.471 12 residues pruned to eliminate duplicates Z: 18 10.275 2.152 0.299 0.402 0.765 0.294 CB 1.292 19 residues pruned to eliminate duplicates Z: 14 15.649 1.878 0.624 0.649 0.846 0.615 CB 1.463 14 residues pruned to eliminate duplicates Z: 9 10.080 2.139 0.274 0.516 0.875 0.500 CB 1.472 9 residues pruned to eliminate duplicates Z: 18 8.648 2.172 0.273 0.346 0.706 0.235 CB 1.270 18 residues pruned to eliminate duplicates Z: 18 8.102 2.099 0.273 0.405 0.647 0.294 CB 1.256 18 residues pruned to eliminate duplicates Z: 20 10.858 2.167 0.203 0.370 0.842 0.421 CB 1.304 20 residues pruned to eliminate duplicates Z: 9 4.811 2.176 0.032 0.350 0.750 0.500 CB 1.188 9 residues pruned to eliminate duplicates Z: 7 3.915 2.373 -0.019 0.353 0.667 0.333 CB 1.207 7 residues pruned to eliminate duplicates Z: 8 6.252 2.165 0.088 0.352 0.714 0.286 CB 1.649 8 residues pruned to eliminate duplicates Z: 7 7.925 2.383 0.232 0.467 0.833 0.333 CB 1.367 7 residues pruned to eliminate duplicates Z: 19 6.340 2.086 0.384 0.315 0.611 0.333 CB 1.039 19 residues pruned to eliminate duplicates Z: 8 6.011 2.296 0.114 0.404 0.714 0.429 CB 1.375 8 residues pruned to eliminate duplicates Z: 11 10.273 2.076 0.504 0.348 0.800 0.600 CB 1.534 11 residues pruned to eliminate duplicates Z: 6 6.226 2.290 0.323 0.336 0.600 0.400 CB 1.833 6 residues pruned to eliminate duplicates Z: 14 19.643 2.118 0.783 0.479 0.923 0.385 CB 1.597 12 residues pruned to eliminate duplicates Z: 9 13.642 2.053 0.421 0.575 1.000 0.625 N 1.538 9 residues pruned to eliminate duplicates Z: 12 14.300 2.150 0.614 0.451 0.818 0.455 CB 1.597 12 residues pruned to eliminate duplicates Z: 13 19.473 2.157 0.625 0.526 0.917 0.417 CB 1.705 15 residues pruned to eliminate duplicates Z: 13 19.562 2.009 0.523 0.662 1.000 0.500 CB 1.587 13 residues pruned to eliminate duplicates Z: 11 13.861 2.238 0.734 0.409 0.700 0.200 N 1.775 11 residues pruned to eliminate duplicates Z: 11 13.923 2.154 0.762 0.426 0.800 0.200 CB 1.566 11 residues pruned to eliminate duplicates Z: 12 16.185 2.194 0.682 0.567 0.727 0.364 N 1.705 12 residues pruned to eliminate duplicates Z: 14 15.250 2.150 0.632 0.458 0.769 0.231 CB 1.636 14 residues pruned to eliminate duplicates Z: 14 8.350 1.925 0.584 0.341 0.692 0.308 CB 1.303 Z: 6 5.576 1.698 0.042 0.649 1.000 0.400 CB 1.226 5 residues pruned to eliminate duplicates Z: 9 9.898 2.069 -0.058 0.701 1.000 0.500 CB 1.496 9 residues pruned to eliminate duplicates Z: 9 5.903 1.996 0.004 0.453 0.750 0.125 N 1.457 9 residues pruned to eliminate duplicates Z: 11 6.985 1.908 0.038 0.513 0.800 0.600 CB 1.376 11 residues pruned to eliminate duplicates Z: 18 10.911 1.977 0.244 0.448 0.824 0.412 CB 1.378 18 residues pruned to eliminate duplicates Z: 10 9.723 1.926 0.098 0.672 0.889 0.444 CB 1.471 10 residues pruned to eliminate duplicates Z: 12 6.380 1.888 0.130 0.447 0.727 0.545 CB 1.309 12 residues pruned to eliminate duplicates Z: 8 5.402 1.980 0.085 0.513 0.714 0.429 CB 1.313 8 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 10 E: 8 F: 15 G: 10 H: 11 I: 14 J: 13 K: 8 L: 14 M: 12 N: 26 O: 10 P: 23 Q: 12 R: 12 CC for partial structure against native data = 13.64 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 13 used as input for final density modification = 0.300, Contrast = 0.510, Connect. = 0.732 for dens.mod. cycle 1 = 0.308, Contrast = 0.580, Connect. = 0.748 for dens.mod. cycle 2 = 0.309, Contrast = 0.631, Connect. = 0.774 for dens.mod. cycle 3 = 0.309, Contrast = 0.628, Connect. = 0.779 for dens.mod. cycle 4 = 0.309, Contrast = 0.631, Connect. = 0.784 for dens.mod. cycle 5 = 0.309, Contrast = 0.629, Connect. = 0.786 for dens.mod. cycle 6 = 0.309, Contrast = 0.630, Connect. = 0.788 for dens.mod. cycle 7 = 0.309, Contrast = 0.629, Connect. = 0.789 for dens.mod. cycle 8 = 0.309, Contrast = 0.629, Connect. = 0.791 for dens.mod. cycle 9 = 0.309, Contrast = 0.627, Connect. = 0.792 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.85 - 4.63 - 4.04 - 3.67 - 3.41 - 3.20 - 3.03 - 2.88 - 2.74 - 2.61 0.664 0.714 0.733 0.712 0.677 0.604 0.568 0.606 0.525 0.420 0.813 0.880 0.896 0.889 0.857 0.792 0.749 0.803 0.746 0.590 N 3301 3324 3314 3275 3246 3417 3297 3274 3250 3195 Estimated mean FOM = 0.623 Pseudo-free CC = 63.09 % Best trace (cycle 13 with CC 15.74%) was saved as ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 28.7 - FFTs and peak-searches 155.3 - Sphere of influence 2.4 - Rest of density modification 0.0 - Alpha-helix search 4946.1 - Tripeptide search 10857.5 - Chain tracing 0.0 - NCS analysis 96.5 - B-value refinement for trace 1.6 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 03:49:25 Total time: 16088.94 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 270.12 Used memory is bytes: 65584056