null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:58:48 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: ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.ins Phases from ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.phi Native data from ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.hkl Listing output to ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.lst Phases output to ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.phs Poly-Ala trace output to ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 64 Allowed origin shift code: 8 15131 Reflections read from file ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.phi 15131 Reflections read from file ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.hkl 15131 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000171h^2 +0.000171k^2 -0.000877l^2 +0.000000kl +0.000000hl +0.000171hk 28 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 23 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.489 ** -f missing ?? ** = 0.300, Contrast = 0.249, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.312, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.443, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.533, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.726, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.759, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 925 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 6.220 1.582 0.482 0.770 0.778 0.556 CB 0.895 B: 8 7.700 1.759 0.618 0.380 1.000 0.571 CB 1.163 6 1.820 1.551 0.052 0.213 1.000 0.600 CB 0.699 ? C: 9 8.011 1.684 0.283 0.528 1.000 0.625 CB 1.275 D: 11 11.453 1.572 0.486 0.907 1.000 0.900 CB 1.102 10 residues pruned to eliminate duplicates E: 16 4.358 1.613 0.513 0.179 0.667 0.200 CB 1.018 F: 7 2.231 1.642 0.472 0.329 0.667 0.500 CB 0.682 G: 8 3.673 1.441 0.519 0.336 0.857 0.857 CB 0.886 H: 7 2.293 1.572 0.118 0.296 0.667 0.333 CB 1.004 I: 12 2.090 1.521 0.267 0.151 0.455 0.273 CB 1.105 J: 7 7.277 1.586 0.680 0.645 0.833 0.667 O 1.169 K: 13 6.095 1.766 0.128 0.397 0.833 0.417 CB 1.182 L: 9 4.038 1.585 -0.127 0.556 0.875 0.750 CB 1.117 M: 12 11.035 1.538 0.638 0.871 0.909 0.727 CB 1.059 10 residues pruned to eliminate duplicates N: 6 5.762 1.525 0.911 0.513 0.800 0.600 CB 1.091 O: 6 3.692 1.603 -0.060 0.592 0.800 0.400 CA 1.254 P: 10 4.188 1.591 0.454 0.251 0.667 0.333 N 1.206 Q: 6 3.623 1.644 -0.098 0.489 1.000 0.400 CB 1.105 R: 9 5.691 1.723 0.684 0.321 0.750 0.375 CB 1.127 10 residues pruned to eliminate duplicates S: 10 5.261 1.457 0.371 0.736 0.667 0.333 CB 1.065 T: 6 4.467 1.517 0.610 0.552 0.800 0.600 CB 0.971 U: 6 3.399 1.625 0.275 0.432 0.600 0.600 O 1.313 V: 8 6.976 1.467 0.731 0.719 0.714 0.429 N 1.193 W: 7 4.009 1.531 0.484 0.243 0.833 0.500 CB 1.164 X: 6 2.152 1.421 1.062 0.100 0.600 0.200 N 0.912 Y: 10 3.980 1.524 0.476 0.393 0.667 0.222 N 0.990 Z: 9 13.379 1.626 0.685 0.813 1.000 0.750 CB 1.316 9 residues pruned to eliminate duplicates Z: 6 5.636 1.556 0.538 0.609 0.800 0.800 CB 1.187 Z: 7 8.994 1.699 0.702 0.712 0.833 0.833 CB 1.257 6 residues pruned to eliminate duplicates Z: 6 3.325 1.583 0.136 0.277 0.800 0.400 CB 1.331 Z: 9 3.461 1.583 0.456 0.887 1.000 0.750 CB 0.383 Z: 9 3.024 1.792 0.403 0.208 0.625 0.250 CB 0.961 5 residues pruned to eliminate duplicates Z: 9 3.088 1.488 0.530 0.191 0.625 0.250 CB 1.111 9 residues pruned to eliminate duplicates Z: 7 2.284 1.462 0.036 0.291 0.833 0.500 N 0.934 Z: 8 3.653 1.386 0.510 0.460 0.714 0.571 CB 0.962 Z: 6 4.071 1.585 0.392 0.300 0.800 0.400 N 1.290 Z: 6 2.189 1.433 0.668 0.243 0.600 0.600 N 0.918 Z: 6 3.207 1.542 0.428 0.373 0.800 0.400 CB 0.932 Z: 6 3.303 1.534 0.535 0.441 0.800 0.600 CB 0.834 Z: 6 3.939 1.516 0.504 0.293 0.800 0.600 N 1.218 Z: 6 6.155 1.330 0.741 0.728 1.000 0.800 CB 0.968 Z: 7 5.538 1.563 0.415 0.527 0.833 0.667 CB 1.194 8 1.746 1.230 0.190 0.227 0.714 0.286 CB 0.868 ? 7 0.523 1.572 -0.110 0.300 0.667 0.500 CB 0.286 ? Z: 6 2.626 1.308 0.429 0.251 0.800 0.600 N 1.046 Z: 9 2.530 1.259 0.761 0.275 0.500 0.375 N 1.041 Z: 6 7.046 1.638 0.700 0.595 0.800 0.600 O 1.292 5 residues pruned to eliminate duplicates Z: 6 2.666 1.333 0.847 0.643 1.000 0.600 CB 0.424 Z: 8 3.227 1.451 0.765 0.554 0.571 0.429 CB 0.791 Z: 6 3.294 1.289 0.218 0.701 1.000 0.400 CB 0.781 94 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 6 D: 9 E: 9 F: 8 G: 7 H: 14 I: 6 J: 6 K: 8 CC for partial structure against native data = 11.99 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.626, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.740, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.848, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.874, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.886, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.889, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.890, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.888, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.888, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.887, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 961 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 204 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 24.896 2.172 0.540 0.892 0.917 0.667 CB 1.684 B: 14 12.476 2.037 0.573 0.419 0.769 0.538 CB 1.528 C: 13 26.282 2.132 0.668 0.824 1.000 0.750 CB 1.611 13 residues pruned to eliminate duplicates D: 7 7.004 2.097 0.144 0.523 1.000 0.500 CB 1.165 E: 12 13.314 2.073 0.674 0.579 0.727 0.545 N 1.474 12 residues pruned to eliminate duplicates F: 10 12.227 1.762 0.813 0.736 0.778 0.556 N 1.327 G: 6 6.840 2.021 0.327 0.476 0.800 0.400 CB 1.461 6 residues pruned to eliminate duplicates H: 11 17.445 2.094 0.174 0.859 1.000 0.700 CB 1.652 11 residues pruned to eliminate duplicates I: 13 26.348 2.332 0.500 0.917 1.000 1.000 CB 1.534 13 residues pruned to eliminate duplicates J: 10 3.825 1.927 0.218 0.203 0.889 0.444 CB 0.868 8 residues pruned to eliminate duplicates K: 10 9.263 2.000 0.667 0.393 0.778 0.667 CB 1.334 L: 14 19.650 2.106 0.312 0.890 1.000 0.846 CB 1.419 14 residues pruned to eliminate duplicates M: 8 8.261 2.018 0.189 0.733 0.857 0.429 CB 1.231 8 residues pruned to eliminate duplicates N: 22 20.864 2.158 0.574 0.471 0.857 0.714 CB 1.611 14 residues pruned to eliminate duplicates O: 13 8.935 1.871 0.298 0.464 0.833 0.500 CB 1.322 9 residues pruned to eliminate duplicates P: 14 20.708 2.148 0.281 0.896 1.000 0.923 CB 1.496 14 residues pruned to eliminate duplicates Q: 14 19.830 2.161 0.357 0.879 1.000 1.000 CB 1.359 14 residues pruned to eliminate duplicates R: 10 7.765 2.069 0.429 0.368 0.667 0.556 CB 1.512 10 residues pruned to eliminate duplicates S: 14 18.058 2.200 0.322 0.878 0.923 0.692 CB 1.354 14 residues pruned to eliminate duplicates T: 15 6.799 2.072 0.517 0.232 0.643 0.357 CB 1.229 15 residues pruned to eliminate duplicates U: 6 6.998 1.660 1.078 0.765 0.800 0.800 CB 0.896 V: 12 12.242 2.060 0.680 0.893 1.000 0.909 CB 0.766 W: 25 17.396 2.037 0.573 0.446 0.792 0.458 CB 1.480 25 residues pruned to eliminate duplicates X: 7 12.749 2.107 0.471 0.820 0.833 0.833 CB 1.526 7 residues pruned to eliminate duplicates Y: 8 10.290 2.021 0.455 0.802 0.714 0.571 CB 1.421 8 residues pruned to eliminate duplicates Z: 12 6.819 1.833 0.298 0.338 0.818 0.545 CB 1.260 9 residues pruned to eliminate duplicates Z: 13 23.588 2.280 0.278 0.932 1.000 1.000 CB 1.632 13 residues pruned to eliminate duplicates Z: 8 6.439 1.923 0.135 0.465 0.857 0.286 CB 1.348 8 residues pruned to eliminate duplicates Z: 11 9.325 1.567 0.686 0.686 0.800 0.500 N 1.177 Z: 11 10.737 1.952 0.332 0.498 1.000 0.800 CB 1.308 12 residues pruned to eliminate duplicates Z: 6 4.909 1.745 0.377 0.472 0.800 0.400 CB 1.174 Z: 7 4.034 1.534 0.305 0.567 0.667 0.500 N 1.156 7 residues pruned to eliminate duplicates Z: 11 12.297 1.566 0.838 0.751 0.900 0.600 CB 1.200 11 residues pruned to eliminate duplicates Z: 6 3.992 1.381 0.085 0.665 1.000 0.800 CB 1.023 Z: 6 4.166 1.875 0.063 0.662 0.800 0.800 CB 1.006 Z: 8 5.215 1.550 0.359 0.560 0.857 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 7 4.752 2.024 -0.131 0.500 1.000 0.833 CB 1.102 7 residues pruned to eliminate duplicates Z: 14 13.987 2.119 0.477 0.583 0.846 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 6 3.782 1.356 0.241 0.419 1.000 1.000 CB 1.094 Z: 8 8.590 1.923 0.003 0.607 1.000 0.857 CB 1.520 8 residues pruned to eliminate duplicates Z: 6 2.379 1.510 0.505 0.298 0.600 0.400 CB 0.977 Z: 14 7.456 2.064 0.151 0.240 0.769 0.231 CB 1.529 14 residues pruned to eliminate duplicates 6 1.465 1.316 0.093 0.298 0.800 0.400 CA 0.714 ? Z: 7 9.287 1.942 0.331 0.749 0.833 0.833 CB 1.409 7 residues pruned to eliminate duplicates Z: 11 7.038 1.913 0.155 0.424 1.000 0.800 CB 1.090 11 residues pruned to eliminate duplicates Z: 10 19.180 2.202 0.797 0.831 0.889 0.667 CB 1.365 10 residues pruned to eliminate duplicates Z: 6 5.087 2.084 0.287 0.167 0.800 0.400 CB 1.590 7 residues pruned to eliminate duplicates Z: 11 4.140 1.631 0.226 0.245 0.800 0.200 CB 1.098 Z: 7 2.719 1.584 0.455 0.311 0.833 0.500 CB 0.712 Z: 7 2.899 1.242 0.376 0.354 0.833 0.333 N 0.974 Z: 10 4.985 1.553 0.445 0.786 0.556 0.556 N 1.036 10 residues pruned to eliminate duplicates Z: 6 10.425 2.035 0.512 0.563 1.000 0.600 O 1.425 Z: 15 16.099 1.906 0.238 0.867 1.000 0.786 CB 1.334 13 residues pruned to eliminate duplicates Z: 11 11.420 1.747 0.512 0.558 0.900 0.700 CB 1.435 9 residues pruned to eliminate duplicates Z: 12 5.647 1.713 0.314 0.392 0.818 0.364 CB 1.037 12 residues pruned to eliminate duplicates Z: 8 8.299 1.583 0.414 0.774 0.857 0.571 O 1.283 8 residues pruned to eliminate duplicates Z: 8 6.907 1.637 0.476 0.864 1.000 0.714 CB 0.793 Z: 6 4.181 1.560 0.096 0.693 1.000 0.800 CB 0.917 Z: 10 10.367 1.704 0.557 0.587 0.889 0.444 N 1.348 14 residues pruned to eliminate duplicates Z: 8 2.374 1.467 0.028 0.513 0.571 0.571 N 1.028 Z: 7 4.537 1.625 0.058 0.873 1.000 0.833 CB 0.785 Z: 12 9.457 1.440 0.596 0.797 0.909 0.727 CB 1.052 18 residues pruned to eliminate duplicates Z: 7 4.130 1.504 0.685 0.578 0.833 0.667 CB 0.740 Z: 7 4.016 1.322 0.309 0.551 1.000 0.833 O 0.901 Z: 6 3.944 1.691 0.283 0.430 1.000 0.400 CB 0.874 Z: 14 8.654 1.950 0.631 0.748 0.846 0.538 CB 0.715 12 residues pruned to eliminate duplicates Z: 8 4.743 1.357 0.534 0.718 0.857 0.857 CB 0.825 Z: 7 2.280 1.520 0.370 0.122 0.667 0.167 N 1.078 Using tripeptides from previous cycle as seeds Z: 12 29.097 2.322 0.544 0.843 0.909 0.727 CB 2.003 15 residues pruned to eliminate duplicates Z: 14 22.048 2.187 0.272 0.829 1.000 0.538 CB 1.654 14 residues pruned to eliminate duplicates Z: 11 23.035 2.312 0.311 0.885 1.000 0.900 CB 1.735 11 residues pruned to eliminate duplicates Z: 13 25.009 2.271 0.514 0.816 0.917 0.833 N 1.740 13 residues pruned to eliminate duplicates Z: 18 18.169 2.164 0.480 0.671 0.824 0.647 CB 1.427 12 residues pruned to eliminate duplicates Z: 13 22.722 2.325 0.285 0.918 1.000 1.000 CB 1.548 18 residues pruned to eliminate duplicates Z: 12 23.717 2.274 0.546 0.880 0.818 0.818 CB 1.801 12 residues pruned to eliminate duplicates Z: 15 15.413 2.127 0.433 0.743 0.929 0.571 CB 1.171 15 residues pruned to eliminate duplicates Z: 12 24.550 2.336 0.491 0.896 1.000 0.909 CB 1.522 12 residues pruned to eliminate duplicates Z: 16 21.343 2.018 0.522 0.860 1.000 0.867 CB 1.319 16 residues pruned to eliminate duplicates Z: 12 24.478 2.367 0.300 0.882 1.000 0.818 CB 1.735 12 residues pruned to eliminate duplicates Z: 6 7.316 1.971 0.583 0.399 0.800 0.200 CB 1.458 6 residues pruned to eliminate duplicates Z: 6 7.122 1.939 0.480 0.571 0.800 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 6 4.429 1.889 0.622 0.465 0.600 0.200 CB 1.117 6 residues pruned to eliminate duplicates Z: 9 6.141 2.079 0.344 0.250 0.625 0.375 O 1.659 9 residues pruned to eliminate duplicates Z: 9 9.458 2.176 0.066 0.418 0.875 0.625 N 1.794 9 residues pruned to eliminate duplicates Z: 9 6.605 2.087 0.277 0.412 0.875 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 10 7.799 2.018 0.333 0.503 0.889 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 10 7.779 1.971 0.353 0.368 1.000 0.667 CB 1.120 10 residues pruned to eliminate duplicates Z: 10 6.164 1.989 0.247 0.361 0.889 0.667 CB 1.083 10 residues pruned to eliminate duplicates Z: 8 7.996 1.696 0.339 0.605 0.857 0.571 N 1.405 8 residues pruned to eliminate duplicates Z: 8 6.772 1.678 0.381 0.435 0.857 0.429 CB 1.379 8 residues pruned to eliminate duplicates Z: 12 8.458 1.601 0.451 0.682 0.818 0.455 O 1.136 12 residues pruned to eliminate duplicates Z: 11 9.097 1.620 0.451 0.649 0.800 0.400 N 1.332 11 residues pruned to eliminate duplicates Z: 10 5.015 1.610 0.277 0.370 0.778 0.222 CB 1.201 10 residues pruned to eliminate duplicates Z: 8 3.873 1.492 0.348 0.454 0.714 0.286 O 1.067 8 residues pruned to eliminate duplicates Z: 9 10.150 2.017 0.444 0.668 0.750 0.375 CB 1.406 9 residues pruned to eliminate duplicates Z: 8 11.368 2.058 0.490 0.724 0.714 0.429 CB 1.602 8 residues pruned to eliminate duplicates Z: 7 10.657 2.023 0.474 0.811 0.667 0.500 CB 1.670 7 residues pruned to eliminate duplicates Z: 7 10.444 1.962 0.745 0.569 0.833 0.833 N 1.399 7 residues pruned to eliminate duplicates Z: 7 7.416 1.954 0.706 0.519 0.667 0.667 CB 1.337 7 residues pruned to eliminate duplicates Z: 8 12.256 2.072 0.549 0.763 0.714 0.571 CB 1.600 10 residues pruned to eliminate duplicates Z: 9 5.915 1.890 0.516 0.301 0.750 0.375 CB 1.215 9 residues pruned to eliminate duplicates Z: 15 8.314 1.838 0.533 0.223 0.786 0.214 CB 1.389 15 residues pruned to eliminate duplicates Z: 26 13.439 2.003 0.434 0.391 0.800 0.520 CB 1.314 25 residues pruned to eliminate duplicates Z: 6 6.925 1.875 0.486 0.629 0.800 0.600 O 1.230 6 residues pruned to eliminate duplicates Z: 24 21.429 2.094 0.419 0.528 0.913 0.609 CB 1.603 24 residues pruned to eliminate duplicates Z: 8 9.344 2.005 0.638 0.505 0.714 0.429 O 1.499 8 residues pruned to eliminate duplicates Z: 22 19.722 2.156 0.494 0.503 0.810 0.619 CB 1.645 22 residues pruned to eliminate duplicates Z: 22 19.457 2.127 0.379 0.441 0.905 0.619 CB 1.699 28 residues pruned to eliminate duplicates Z: 19 12.240 1.998 0.396 0.363 0.833 0.556 CB 1.438 18 residues pruned to eliminate duplicates Z: 7 5.651 1.889 0.623 0.388 0.833 0.500 O 1.017 7 residues pruned to eliminate duplicates Z: 25 13.152 2.012 0.273 0.336 0.792 0.417 CB 1.583 25 residues pruned to eliminate duplicates Z: 23 15.296 2.076 0.442 0.400 0.773 0.545 CB 1.566 23 residues pruned to eliminate duplicates Z: 7 6.392 2.091 0.354 0.289 0.833 0.500 CB 1.401 Z: 7 7.299 1.744 0.213 0.697 0.833 0.667 N 1.412 Z: 7 4.034 1.742 0.460 0.187 0.667 0.167 CB 1.414 7 residues pruned to eliminate duplicates Z: 7 14.090 2.181 0.463 0.602 1.000 0.833 CB 1.635 115 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 8 D: 12 E: 6 F: 13 G: 10 H: 27 I: 7 J: 7 K: 7 CC for partial structure against native data = 15.26 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.702, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.794, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.904, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.908, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.910, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.905, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.901, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.898, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.894, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.891, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 963 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.033 2.158 0.226 0.545 0.909 0.727 CB 1.563 B: 14 12.168 2.199 0.163 0.500 0.923 0.769 CB 1.430 13 residues pruned to eliminate duplicates C: 8 10.116 2.140 0.433 0.604 0.714 0.714 CB 1.581 D: 13 21.720 2.259 0.478 0.912 1.000 0.917 CB 1.330 E: 12 21.040 2.311 0.334 0.920 1.000 1.000 CB 1.449 12 residues pruned to eliminate duplicates F: 8 5.470 2.116 0.314 0.530 0.714 0.714 N 1.011 8 residues pruned to eliminate duplicates G: 13 19.495 2.264 0.312 0.927 1.000 1.000 CB 1.328 13 residues pruned to eliminate duplicates H: 30 16.064 2.085 0.445 0.398 0.759 0.310 CB 1.455 I: 16 13.956 2.086 0.420 0.496 0.867 0.733 CB 1.409 13 residues pruned to eliminate duplicates J: 9 10.949 2.085 0.289 0.616 0.875 0.625 N 1.475 10 residues pruned to eliminate duplicates K: 15 11.265 2.089 0.307 0.483 0.857 0.714 CB 1.308 15 residues pruned to eliminate duplicates L: 7 7.413 2.222 0.135 0.805 0.833 0.833 CB 1.103 M: 13 20.749 2.202 0.557 0.891 1.000 0.917 CB 1.256 13 residues pruned to eliminate duplicates N: 7 10.846 2.261 0.305 0.845 1.000 0.500 CB 1.116 7 residues pruned to eliminate duplicates O: 11 7.286 2.077 0.393 0.418 0.800 0.600 CB 1.085 P: 17 14.504 2.261 0.169 0.459 0.875 0.438 CB 1.634 18 residues pruned to eliminate duplicates Q: 9 10.042 2.022 0.251 0.744 0.875 0.500 CB 1.289 R: 13 12.679 2.197 0.290 0.506 0.833 0.750 CB 1.541 13 residues pruned to eliminate duplicates S: 9 9.203 2.089 0.277 0.675 0.750 0.375 CB 1.383 9 residues pruned to eliminate duplicates T: 12 18.320 2.224 0.376 0.936 1.000 1.000 CB 1.257 12 residues pruned to eliminate duplicates U: 10 8.039 1.899 0.232 0.764 0.778 0.667 CB 1.165 7 residues pruned to eliminate duplicates V: 12 11.635 2.055 0.377 0.436 0.909 0.545 CB 1.457 12 residues pruned to eliminate duplicates W: 27 22.955 2.210 0.467 0.498 0.846 0.577 CB 1.645 28 residues pruned to eliminate duplicates X: 6 10.926 2.163 0.539 0.767 0.800 0.400 CB 1.448 6 residues pruned to eliminate duplicates Y: 14 22.317 2.075 0.590 0.893 1.000 0.846 CB 1.347 13 residues pruned to eliminate duplicates Z: 15 22.772 2.090 0.703 0.847 0.857 0.857 CB 1.482 14 residues pruned to eliminate duplicates Z: 20 11.776 2.032 0.376 0.361 0.789 0.474 CB 1.421 20 residues pruned to eliminate duplicates Z: 29 22.001 2.141 0.383 0.506 0.929 0.571 CB 1.504 28 residues pruned to eliminate duplicates Z: 35 20.440 2.105 0.249 0.479 0.853 0.529 CB 1.597 28 residues pruned to eliminate duplicates Z: 7 3.746 1.659 0.040 0.360 0.833 0.167 CB 1.237 Z: 6 6.954 1.569 0.549 0.772 1.000 0.800 CB 1.005 Z: 14 23.868 2.148 0.594 0.909 1.000 1.000 CB 1.372 15 residues pruned to eliminate duplicates Z: 11 8.608 2.009 0.569 0.902 1.000 0.800 CB 0.616 Z: 16 9.092 1.863 0.352 0.403 0.800 0.467 CB 1.290 15 residues pruned to eliminate duplicates Z: 9 3.490 1.611 0.932 0.358 0.500 0.250 CB 0.924 Z: 6 11.875 1.762 1.453 0.762 0.800 0.600 N 1.218 6 residues pruned to eliminate duplicates Z: 11 4.598 1.853 -0.067 0.462 0.700 0.400 N 1.250 11 residues pruned to eliminate duplicates Z: 15 9.460 1.757 0.582 0.396 0.786 0.500 N 1.293 12 residues pruned to eliminate duplicates Z: 12 9.171 1.962 0.552 0.870 0.909 0.636 CB 0.729 11 residues pruned to eliminate duplicates Z: 6 13.387 1.789 0.760 0.780 1.000 1.000 CA 1.486 6 residues pruned to eliminate duplicates Z: 14 20.134 2.230 0.519 0.841 0.923 0.615 CB 1.332 14 residues pruned to eliminate duplicates Z: 7 5.039 1.757 0.538 0.606 0.667 0.667 CB 1.033 Z: 9 9.668 2.134 0.210 0.481 1.000 0.875 CB 1.348 8 residues pruned to eliminate duplicates Z: 8 7.025 2.102 0.247 0.547 0.714 0.714 N 1.355 8 residues pruned to eliminate duplicates Z: 8 6.813 1.921 0.103 0.577 1.000 0.714 CB 1.128 8 residues pruned to eliminate duplicates Z: 6 4.593 1.902 0.485 0.739 0.600 0.600 CB 0.978 Z: 26 24.692 2.262 0.484 0.484 0.880 0.600 CB 1.699 26 residues pruned to eliminate duplicates Z: 9 4.421 1.833 0.239 0.229 0.750 0.500 CB 1.260 Z: 8 5.325 1.639 0.327 0.556 0.857 0.571 CB 1.022 Z: 12 25.595 2.301 0.600 0.909 1.000 0.909 CB 1.488 12 residues pruned to eliminate duplicates Z: 13 11.387 1.722 0.344 0.823 0.833 0.833 CB 1.288 Z: 10 3.809 1.765 0.134 0.246 0.889 0.556 CB 0.956 Z: 28 23.150 2.215 0.314 0.512 0.963 0.630 CB 1.571 27 residues pruned to eliminate duplicates Z: 15 10.549 2.302 0.046 0.437 0.857 0.571 CB 1.457 15 residues pruned to eliminate duplicates 6 1.836 1.321 0.477 0.151 0.800 0.400 CB 0.809 ? Z: 8 8.717 1.646 0.603 0.559 1.000 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 7 7.233 2.044 0.351 0.513 0.833 0.500 CB 1.267 Z: 27 22.555 2.208 0.327 0.515 0.885 0.615 CB 1.681 27 residues pruned to eliminate duplicates Z: 9 8.155 2.046 0.220 0.586 1.000 0.625 CB 1.064 9 residues pruned to eliminate duplicates Z: 12 9.415 1.994 0.644 0.874 0.818 0.818 CB 0.770 12 residues pruned to eliminate duplicates Z: 14 21.218 2.132 0.543 0.920 1.000 1.000 CB 1.260 14 residues pruned to eliminate duplicates Z: 18 18.967 2.130 0.355 0.554 0.882 0.647 N 1.714 18 residues pruned to eliminate duplicates Z: 14 14.134 2.180 0.248 0.629 0.923 0.692 CB 1.383 14 residues pruned to eliminate duplicates Z: 12 11.540 1.718 0.211 0.842 0.818 0.818 O 1.524 13 residues pruned to eliminate duplicates Z: 13 11.851 1.756 0.600 0.762 0.750 0.500 CB 1.286 12 residues pruned to eliminate duplicates Z: 11 6.787 2.088 0.404 0.873 1.000 0.700 CB 0.533 11 residues pruned to eliminate duplicates Z: 7 13.767 1.926 0.620 0.765 1.000 0.500 N 1.424 7 residues pruned to eliminate duplicates Z: 8 7.271 1.898 0.136 0.601 0.857 0.571 CB 1.350 Z: 6 2.399 1.591 0.164 0.297 0.800 0.600 CB 0.908 Z: 6 7.468 1.914 1.142 0.822 0.800 0.600 CB 0.770 Z: 10 11.359 1.900 0.493 0.792 0.778 0.778 CB 1.328 9 residues pruned to eliminate duplicates Z: 6 11.813 1.964 0.415 0.731 1.000 1.000 N 1.544 Z: 13 8.967 2.054 0.046 0.338 1.000 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 7 3.291 1.916 0.312 0.538 0.833 0.667 CB 0.618 7 residues pruned to eliminate duplicates Z: 13 8.051 1.677 0.592 0.602 0.750 0.667 N 1.054 Z: 8 5.735 2.000 0.118 0.381 0.857 0.286 CB 1.284 Z: 8 7.682 1.939 0.455 0.735 0.857 0.714 CB 0.973 8 residues pruned to eliminate duplicates Z: 9 14.766 2.010 0.607 0.610 0.875 0.750 CB 1.664 16 residues pruned to eliminate duplicates Z: 15 11.622 1.906 0.509 0.520 0.714 0.643 CB 1.483 10 residues pruned to eliminate duplicates Z: 6 6.976 1.855 -0.074 0.883 1.000 0.800 N 1.313 6 residues pruned to eliminate duplicates Z: 25 18.927 2.205 0.177 0.473 0.917 0.583 CB 1.670 25 residues pruned to eliminate duplicates Z: 12 9.123 2.072 0.358 0.367 0.909 0.545 CB 1.240 12 residues pruned to eliminate duplicates Z: 8 7.757 1.758 0.524 0.618 0.857 0.714 CB 1.142 8 residues pruned to eliminate duplicates Z: 8 9.816 1.886 0.800 0.861 0.857 0.857 CB 0.937 6 residues pruned to eliminate duplicates Z: 12 11.574 1.787 0.335 0.813 0.818 0.545 CB 1.362 38 residues pruned to eliminate duplicates Z: 6 3.537 1.696 0.611 0.376 0.600 0.200 CB 1.101 Z: 16 6.072 1.808 0.312 0.280 0.733 0.267 CB 1.156 13 residues pruned to eliminate duplicates Z: 6 10.258 2.006 0.209 0.740 1.000 0.800 CB 1.525 6 residues pruned to eliminate duplicates Z: 8 3.192 1.288 0.781 0.276 0.714 0.286 N 0.949 Z: 19 8.476 1.653 0.251 0.366 0.889 0.556 CB 1.255 18 residues pruned to eliminate duplicates 7 1.609 1.843 0.090 0.344 0.833 0.333 CB 0.465 ? Z: 7 17.404 2.226 0.489 0.763 1.000 1.000 N 1.697 9 residues pruned to eliminate duplicates Z: 15 3.776 1.513 0.470 0.163 0.643 0.214 N 1.064 Z: 7 9.098 1.794 0.771 0.549 0.833 0.667 CB 1.338 8 residues pruned to eliminate duplicates Z: 9 11.325 2.116 0.289 0.764 1.000 0.625 CB 1.162 11 residues pruned to eliminate duplicates Z: 10 7.353 1.604 0.391 0.774 0.889 0.778 CB 0.970 Z: 6 2.427 1.398 0.094 0.449 0.800 0.400 O 0.935 Z: 10 3.489 1.613 0.544 0.315 0.667 0.222 CB 0.860 9 residues pruned to eliminate duplicates Z: 6 10.521 2.072 0.360 0.645 1.000 0.400 CB 1.458 6 residues pruned to eliminate duplicates Z: 8 4.799 1.917 0.288 0.312 0.714 0.571 CB 1.266 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.360 1.446 0.522 0.299 0.800 0.600 CB 1.069 Z: 6 3.308 1.579 0.298 0.535 0.800 0.600 CB 0.872 3 residues pruned to eliminate duplicates Z: 8 7.126 1.669 0.543 0.355 0.857 0.571 CA 1.427 8 residues pruned to eliminate duplicates Z: 14 11.847 2.171 0.217 0.456 0.923 0.692 CB 1.408 14 residues pruned to eliminate duplicates Z: 12 11.487 2.214 0.240 0.500 0.818 0.545 CB 1.542 12 residues pruned to eliminate duplicates Z: 15 12.385 2.197 0.291 0.455 0.929 0.643 CB 1.316 15 residues pruned to eliminate duplicates Z: 16 11.395 2.146 0.309 0.464 0.867 0.600 CB 1.254 16 residues pruned to eliminate duplicates Z: 13 14.486 2.240 0.306 0.534 0.917 0.667 CB 1.508 13 residues pruned to eliminate duplicates Z: 12 5.836 1.884 0.025 0.539 0.727 0.364 CB 1.206 12 residues pruned to eliminate duplicates Z: 9 11.543 2.114 0.287 0.732 1.000 0.750 CB 1.217 9 residues pruned to eliminate duplicates Z: 10 8.365 2.020 0.269 0.674 0.778 0.556 CB 1.192 10 residues pruned to eliminate duplicates Z: 12 8.393 1.958 0.326 0.516 0.818 0.364 CB 1.172 12 residues pruned to eliminate duplicates Z: 10 10.458 2.050 0.442 0.623 0.889 0.667 CB 1.182 9 residues pruned to eliminate duplicates Z: 8 12.510 2.209 0.525 0.807 0.857 0.714 CB 1.253 10 residues pruned to eliminate duplicates Z: 14 11.210 1.796 0.322 0.682 0.846 0.462 CB 1.309 14 residues pruned to eliminate duplicates Z: 13 12.171 1.839 0.272 0.728 0.917 0.417 CB 1.335 12 residues pruned to eliminate duplicates Z: 17 10.126 1.634 0.205 0.647 0.938 0.500 N 1.196 14 residues pruned to eliminate duplicates Z: 15 11.587 1.804 0.279 0.758 0.857 0.500 CB 1.245 15 residues pruned to eliminate duplicates Z: 20 12.312 1.741 0.315 0.639 0.842 0.368 N 1.286 20 residues pruned to eliminate duplicates Z: 13 13.506 1.782 0.368 0.703 1.000 0.583 CB 1.330 13 residues pruned to eliminate duplicates Z: 12 11.132 1.908 0.250 0.831 0.818 0.818 CB 1.293 12 residues pruned to eliminate duplicates Z: 14 13.240 1.786 0.395 0.822 0.923 0.538 CB 1.208 14 residues pruned to eliminate duplicates Z: 17 9.936 1.720 0.396 0.623 0.750 0.375 CB 1.229 16 residues pruned to eliminate duplicates Z: 14 10.795 1.751 0.201 0.776 0.923 0.462 CB 1.208 14 residues pruned to eliminate duplicates Z: 7 7.937 1.950 0.585 0.511 0.833 0.500 CB 1.244 7 residues pruned to eliminate duplicates Z: 7 8.341 2.002 0.484 0.502 0.833 0.667 CB 1.372 7 residues pruned to eliminate duplicates Z: 22 14.751 1.972 0.568 0.545 0.810 0.524 CB 1.231 26 residues pruned to eliminate duplicates Z: 12 21.402 2.263 0.603 0.918 1.000 1.000 CB 1.254 12 residues pruned to eliminate duplicates Z: 14 19.806 2.087 0.433 0.785 1.000 0.538 CB 1.429 14 residues pruned to eliminate duplicates Z: 11 21.263 2.245 0.470 0.855 1.000 0.900 CB 1.503 11 residues pruned to eliminate duplicates Z: 13 23.006 2.162 0.607 0.841 1.000 0.917 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 19.243 2.203 0.481 0.787 0.917 0.750 CB 1.443 13 residues pruned to eliminate duplicates Z: 13 15.384 2.087 0.574 0.655 0.917 0.583 CB 1.277 13 residues pruned to eliminate duplicates Z: 12 23.537 2.289 0.671 0.833 1.000 1.000 CB 1.392 12 residues pruned to eliminate duplicates Z: 12 18.624 2.232 0.686 0.821 0.818 0.727 CB 1.381 12 residues pruned to eliminate duplicates Z: 14 19.163 2.167 0.676 0.767 0.923 0.769 CB 1.251 14 residues pruned to eliminate duplicates Z: 15 16.154 2.084 0.473 0.722 0.857 0.714 CB 1.343 15 residues pruned to eliminate duplicates Z: 11 25.550 2.331 0.651 0.926 1.000 1.000 CB 1.472 11 residues pruned to eliminate duplicates Z: 9 7.815 1.937 0.555 0.555 0.875 0.500 CB 0.994 9 residues pruned to eliminate duplicates Z: 7 6.975 2.099 0.266 0.687 0.667 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 7 7.406 2.069 0.344 0.633 0.833 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 8 5.585 1.976 0.163 0.590 0.714 0.429 CB 1.179 8 residues pruned to eliminate duplicates Z: 9 10.162 1.694 0.575 0.593 1.000 0.250 CB 1.232 9 residues pruned to eliminate duplicates Z: 9 11.692 2.017 0.505 0.756 0.875 0.375 CB 1.239 9 residues pruned to eliminate duplicates Z: 9 8.850 1.933 0.314 0.677 1.000 0.500 CB 1.047 10 residues pruned to eliminate duplicates Z: 8 10.404 2.035 0.520 0.844 0.714 0.429 CB 1.325 8 residues pruned to eliminate duplicates Z: 34 17.572 2.051 0.205 0.469 0.909 0.515 CB 1.405 34 residues pruned to eliminate duplicates Z: 26 16.528 2.216 0.317 0.483 0.760 0.480 CB 1.515 26 residues pruned to eliminate duplicates Z: 28 20.211 2.124 0.236 0.508 0.889 0.519 CB 1.655 28 residues pruned to eliminate duplicates Z: 28 21.822 2.203 0.420 0.481 0.852 0.481 CB 1.606 28 residues pruned to eliminate duplicates Z: 23 13.692 2.130 0.273 0.420 0.818 0.364 CB 1.430 23 residues pruned to eliminate duplicates Z: 33 19.899 2.054 0.332 0.439 0.875 0.531 CB 1.565 33 residues pruned to eliminate duplicates Z: 29 21.093 2.160 0.300 0.493 0.893 0.500 CB 1.600 29 residues pruned to eliminate duplicates Z: 38 25.112 2.050 0.410 0.483 0.919 0.405 CB 1.581 38 residues pruned to eliminate duplicates Z: 28 21.501 2.224 0.235 0.490 0.926 0.630 CB 1.644 28 residues pruned to eliminate duplicates Z: 28 18.339 2.212 0.168 0.453 0.926 0.481 CB 1.549 28 residues pruned to eliminate duplicates Z: 26 26.476 2.281 0.444 0.529 0.920 0.560 CB 1.698 26 residues pruned to eliminate duplicates Z: 10 13.640 2.009 0.558 0.613 0.889 0.889 CB 1.468 10 residues pruned to eliminate duplicates Z: 30 20.481 2.118 0.275 0.521 0.897 0.621 CB 1.540 30 residues pruned to eliminate duplicates Z: 21 15.505 2.227 0.277 0.436 0.900 0.550 CB 1.447 21 residues pruned to eliminate duplicates Z: 27 23.354 2.268 0.360 0.508 0.885 0.577 CB 1.665 27 residues pruned to eliminate duplicates Z: 17 17.353 2.128 0.357 0.536 0.875 0.688 N 1.657 17 residues pruned to eliminate duplicates Z: 27 24.973 2.242 0.393 0.490 0.923 0.615 CB 1.717 27 residues pruned to eliminate duplicates Z: 28 24.523 2.207 0.360 0.515 0.926 0.556 CB 1.673 28 residues pruned to eliminate duplicates Z: 28 18.897 2.167 0.368 0.490 0.815 0.481 CB 1.520 28 residues pruned to eliminate duplicates Z: 27 23.202 2.232 0.417 0.534 0.885 0.538 CB 1.573 27 residues pruned to eliminate duplicates Z: 14 14.814 2.088 0.491 0.580 0.846 0.538 N 1.445 12 residues pruned to eliminate duplicates Z: 6 5.425 1.596 0.391 0.348 1.000 0.800 N 1.289 7 residues pruned to eliminate duplicates Z: 8 3.713 1.282 0.294 0.434 1.000 0.857 N 0.906 6 residues pruned to eliminate duplicates Z: 7 7.470 1.923 0.199 0.596 0.833 0.667 N 1.448 7 residues pruned to eliminate duplicates Z: 17 11.716 1.980 0.204 0.527 0.812 0.562 CB 1.472 17 residues pruned to eliminate duplicates Z: 14 7.829 1.733 0.264 0.425 0.846 0.615 CB 1.267 22 residues pruned to eliminate duplicates Z: 6 8.774 1.970 0.060 0.738 1.000 0.800 N 1.518 6 residues pruned to eliminate duplicates Z: 6 12.960 2.073 0.235 0.775 1.000 1.000 CA 1.776 8 residues pruned to eliminate duplicates Z: 6 3.660 1.722 0.326 0.337 1.000 0.800 CB 0.857 6 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 17 B: 9 C: 8 D: 19 E: 9 F: 50 CC for partial structure against native data = 16.63 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.773 for dens.mod. cycle 1 = 0.300, Contrast = 0.832, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.937, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.933, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.930, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.921, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.914, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.907, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.902, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.897, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 972 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 21.054 2.383 0.727 0.910 1.000 0.667 CB 1.209 B: 11 18.165 2.347 0.567 0.889 0.900 0.700 CB 1.249 11 residues pruned to eliminate duplicates C: 16 12.554 2.203 0.364 0.462 0.800 0.667 CB 1.402 D: 16 11.674 2.189 0.298 0.446 0.800 0.600 CB 1.403 16 residues pruned to eliminate duplicates E: 11 14.914 2.141 0.118 0.873 1.000 1.000 CB 1.436 11 residues pruned to eliminate duplicates F: 8 13.780 2.104 0.712 0.740 1.000 0.571 CB 1.166 G: 28 23.320 2.270 0.233 0.506 0.963 0.556 CB 1.657 H: 12 17.874 2.061 0.986 0.874 0.909 0.818 CB 1.054 9 residues pruned to eliminate duplicates I: 7 8.151 1.697 0.725 0.680 0.833 0.667 N 1.156 7 residues pruned to eliminate duplicates J: 31 13.240 1.852 0.519 0.440 0.833 0.467 CB 1.097 8 residues pruned to eliminate duplicates K: 8 9.113 2.106 0.088 0.660 0.857 0.714 CB 1.512 8 residues pruned to eliminate duplicates L: 8 12.241 2.212 0.798 0.416 0.857 0.286 CB 1.482 8 residues pruned to eliminate duplicates M: 6 14.846 2.057 0.587 0.718 1.000 1.000 CB 1.670 6 residues pruned to eliminate duplicates N: 26 18.386 2.266 0.161 0.462 0.920 0.400 CB 1.580 26 residues pruned to eliminate duplicates O: 8 3.109 2.054 0.241 0.386 0.714 0.286 CB 0.729 8 residues pruned to eliminate duplicates P: 12 21.540 2.304 0.455 0.919 1.000 0.909 CB 1.365 13 residues pruned to eliminate duplicates Q: 8 9.472 2.096 0.226 0.632 0.857 0.714 N 1.436 8 residues pruned to eliminate duplicates R: 15 10.119 2.032 0.028 0.527 0.929 0.571 CB 1.358 15 residues pruned to eliminate duplicates S: 12 8.551 1.992 0.489 0.368 0.727 0.636 CB 1.376 T: 8 8.745 2.059 0.671 0.704 0.714 0.429 CB 1.117 U: 10 20.078 2.325 0.720 0.910 1.000 0.778 CB 1.187 10 residues pruned to eliminate duplicates V: 7 5.020 2.177 0.208 0.560 0.667 0.500 CB 1.103 W: 10 4.194 1.910 -0.026 0.366 0.778 0.556 CB 1.116 X: 12 14.696 1.726 0.747 0.632 0.909 0.727 N 1.428 Y: 19 16.021 2.236 0.408 0.501 0.889 0.500 CB 1.348 12 residues pruned to eliminate duplicates Z: 9 9.728 2.086 -0.010 0.830 1.000 0.625 CB 1.252 7 residues pruned to eliminate duplicates Z: 10 8.062 1.979 0.457 0.439 0.778 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 6 12.329 2.081 0.625 0.652 0.800 0.400 O 1.770 6 residues pruned to eliminate duplicates Z: 14 13.720 2.236 0.281 0.388 0.923 0.462 CB 1.621 14 residues pruned to eliminate duplicates Z: 6 3.092 1.404 0.288 0.483 0.800 0.600 O 0.973 Z: 8 9.946 1.961 0.574 0.867 0.857 0.429 CB 1.039 Z: 10 4.822 2.054 0.085 0.428 0.667 0.556 CB 1.165 9 residues pruned to eliminate duplicates Z: 13 11.846 2.225 -0.019 0.547 0.917 0.583 CB 1.631 13 residues pruned to eliminate duplicates Z: 8 5.213 2.105 0.033 0.910 0.857 0.857 CB 0.750 Z: 6 2.875 1.694 0.573 0.328 0.400 0.400 CA 1.457 Z: 8 6.903 1.814 0.437 0.427 0.857 0.429 CB 1.259 Z: 6 8.060 1.936 0.171 0.763 1.000 0.800 CB 1.259 Z: 8 7.459 1.746 0.370 0.843 0.857 0.571 CB 1.025 Z: 18 10.816 1.979 0.192 0.511 0.765 0.529 CB 1.439 18 residues pruned to eliminate duplicates Z: 7 5.446 1.654 0.430 0.250 1.000 0.500 CB 1.254 Z: 13 10.161 2.219 0.046 0.478 0.917 0.750 CB 1.409 13 residues pruned to eliminate duplicates 6 1.203 1.636 0.460 0.368 0.400 0.400 CB 0.649 ? Z: 9 3.408 1.820 -0.033 0.247 0.625 0.250 CB 1.468 Z: 9 3.950 1.605 0.493 0.222 0.750 0.375 CB 1.077 6 residues pruned to eliminate duplicates Z: 28 17.702 2.155 0.208 0.482 0.852 0.481 CB 1.564 26 residues pruned to eliminate duplicates Z: 30 23.920 2.184 0.259 0.534 0.966 0.517 CB 1.618 31 residues pruned to eliminate duplicates Z: 11 16.678 2.232 0.288 0.881 0.900 0.600 CB 1.476 11 residues pruned to eliminate duplicates Z: 11 10.939 2.062 0.616 0.887 1.000 0.900 CB 0.749 8 residues pruned to eliminate duplicates Z: 12 22.044 2.238 0.597 0.858 1.000 0.455 CB 1.369 12 residues pruned to eliminate duplicates Z: 7 12.429 2.291 0.260 0.687 1.000 0.833 CB 1.481 7 residues pruned to eliminate duplicates Z: 8 11.035 1.479 0.966 0.760 1.000 0.571 N 1.139 8 residues pruned to eliminate duplicates Z: 6 3.655 2.118 -0.025 0.511 0.800 0.600 CB 0.979 Z: 9 10.406 2.035 0.423 0.795 0.750 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 29 19.126 2.251 0.224 0.447 0.857 0.429 CB 1.616 29 residues pruned to eliminate duplicates Z: 8 12.751 2.011 0.738 0.827 0.857 0.571 CB 1.212 8 residues pruned to eliminate duplicates Z: 9 11.491 1.786 0.796 0.810 1.000 0.500 CB 0.967 9 residues pruned to eliminate duplicates Z: 7 3.263 1.681 0.256 0.339 0.667 0.167 CB 1.128 Z: 8 10.451 1.910 0.534 0.786 0.857 0.571 CB 1.223 8 residues pruned to eliminate duplicates Z: 26 16.851 2.057 0.325 0.469 0.800 0.640 N 1.595 26 residues pruned to eliminate duplicates Z: 6 4.299 1.353 0.717 0.618 0.800 0.200 O 0.925 6 residues pruned to eliminate duplicates Z: 18 8.519 1.742 0.375 0.434 0.824 0.412 CB 1.121 18 residues pruned to eliminate duplicates Z: 19 12.558 1.828 0.969 0.402 0.722 0.389 CB 1.262 19 residues pruned to eliminate duplicates Z: 7 9.338 2.080 0.277 0.691 1.000 0.667 CB 1.206 6 residues pruned to eliminate duplicates Z: 8 6.806 2.303 -0.053 0.518 0.857 0.571 CB 1.352 8 residues pruned to eliminate duplicates Z: 11 7.785 1.807 0.767 0.381 0.700 0.400 CB 1.250 11 residues pruned to eliminate duplicates Z: 27 20.996 2.297 0.325 0.505 0.808 0.615 CB 1.668 28 residues pruned to eliminate duplicates Z: 13 14.471 2.123 0.569 0.804 0.833 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 6 8.296 1.818 0.297 0.789 1.000 0.600 CB 1.221 6 residues pruned to eliminate duplicates Z: 14 4.026 1.587 0.871 0.186 0.769 0.308 CB 0.713 Z: 13 4.438 1.695 0.373 0.296 0.667 0.417 CB 1.037 8 residues pruned to eliminate duplicates Z: 7 2.301 1.765 0.459 0.243 0.500 0.333 N 0.982 Z: 19 13.587 2.112 0.359 0.431 0.833 0.556 CB 1.439 17 residues pruned to eliminate duplicates Z: 29 14.908 2.120 0.354 0.352 0.750 0.500 CB 1.536 29 residues pruned to eliminate duplicates Z: 26 15.946 2.207 0.227 0.401 0.880 0.440 CB 1.486 26 residues pruned to eliminate duplicates Z: 28 22.073 2.287 0.331 0.413 0.926 0.481 CB 1.651 28 residues pruned to eliminate duplicates Z: 29 18.249 2.187 0.239 0.400 0.857 0.393 CB 1.650 29 residues pruned to eliminate duplicates Z: 14 9.141 1.774 0.413 0.386 0.769 0.615 CB 1.484 14 residues pruned to eliminate duplicates Z: 10 21.221 2.220 0.437 0.741 1.000 0.667 N 1.786 10 residues pruned to eliminate duplicates Z: 8 6.221 1.951 -0.044 0.705 0.857 0.857 CB 1.220 Z: 12 8.420 2.034 0.290 0.446 0.727 0.636 N 1.406 12 residues pruned to eliminate duplicates Z: 9 4.214 1.712 0.088 0.445 0.875 0.500 CB 0.967 9 residues pruned to eliminate duplicates Z: 8 7.741 1.699 0.625 0.406 0.857 0.571 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 4.856 1.675 0.498 0.439 0.800 0.400 O 1.152 6 residues pruned to eliminate duplicates 6 1.974 1.817 0.404 0.290 0.600 0.200 CB 0.730 ? Z: 12 13.883 2.086 0.290 0.608 0.909 0.636 N 1.543 12 residues pruned to eliminate duplicates Z: 8 4.322 1.893 0.059 0.435 0.714 0.571 CB 1.219 Z: 6 7.615 2.201 0.226 0.636 1.000 0.800 CB 1.111 6 residues pruned to eliminate duplicates Z: 7 3.717 2.094 0.015 0.714 1.000 0.833 CB 0.588 6 residues pruned to eliminate duplicates Z: 6 5.022 1.831 -0.191 0.610 1.000 0.800 CB 1.365 6 residues pruned to eliminate duplicates Z: 8 8.877 1.960 0.832 0.649 0.714 0.429 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 7.707 1.783 0.642 0.482 0.857 0.714 CB 1.182 8 residues pruned to eliminate duplicates Z: 7 4.820 1.772 0.003 0.428 0.833 0.333 N 1.431 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.641 1.564 0.549 0.233 0.857 0.571 CB 1.152 Z: 7 4.992 1.428 0.535 0.360 1.000 0.333 N 1.081 Z: 6 4.037 1.716 0.417 0.420 0.600 0.600 CB 1.345 6 residues pruned to eliminate duplicates Z: 18 10.440 2.142 0.179 0.326 0.824 0.529 CB 1.474 18 residues pruned to eliminate duplicates Z: 6 3.957 1.723 0.329 0.123 0.800 0.400 O 1.550 Z: 9 10.536 1.968 0.499 0.770 0.875 0.625 CB 1.137 9 residues pruned to eliminate duplicates Z: 12 7.020 1.810 0.376 0.531 0.727 0.273 CB 1.134 12 residues pruned to eliminate duplicates Z: 9 9.259 1.848 0.688 0.740 0.750 0.625 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 14.420 2.057 0.716 0.856 0.857 0.714 CB 1.329 8 residues pruned to eliminate duplicates Z: 8 14.992 2.145 0.971 0.888 1.000 0.857 CB 0.966 8 residues pruned to eliminate duplicates Z: 8 10.829 2.134 0.798 0.809 0.857 0.571 CB 0.951 8 residues pruned to eliminate duplicates Z: 15 9.592 1.807 0.817 0.320 0.857 0.286 CB 1.111 15 residues pruned to eliminate duplicates Z: 11 6.825 1.851 0.270 0.410 0.800 0.600 CB 1.261 11 residues pruned to eliminate duplicates Z: 12 7.485 1.776 0.458 0.408 0.818 0.455 CB 1.173 12 residues pruned to eliminate duplicates Z: 20 11.124 1.988 0.443 0.366 0.842 0.368 CB 1.220 53 residues pruned to eliminate duplicates Z: 11 6.185 1.766 0.513 0.319 0.700 0.500 CB 1.277 Z: 7 9.681 1.791 0.325 0.650 1.000 0.500 O 1.449 11 residues pruned to eliminate duplicates Z: 10 5.193 1.633 0.337 0.379 0.889 0.333 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 6.607 1.731 0.316 0.338 1.000 0.600 CA 1.547 Z: 8 8.406 1.950 0.413 0.779 0.857 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 8 9.834 1.918 0.604 0.768 1.000 0.714 CB 0.953 8 residues pruned to eliminate duplicates Z: 7 8.610 1.970 0.451 0.674 1.000 0.833 CB 1.047 7 residues pruned to eliminate duplicates Z: 8 10.561 1.990 0.505 0.765 1.000 0.714 CB 1.054 8 residues pruned to eliminate duplicates Z: 7 13.824 1.950 0.941 0.777 0.833 0.333 CB 1.401 7 residues pruned to eliminate duplicates Z: 7 11.126 1.918 0.775 0.718 0.833 0.667 CA 1.315 7 residues pruned to eliminate duplicates Z: 8 7.683 1.808 0.611 0.671 0.714 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 10 20.029 2.422 0.400 0.774 0.889 0.889 CB 1.738 10 residues pruned to eliminate duplicates Z: 11 24.493 2.383 0.679 0.907 1.000 0.800 CB 1.376 11 residues pruned to eliminate duplicates Z: 11 23.194 2.340 0.615 0.890 1.000 0.700 CB 1.397 11 residues pruned to eliminate duplicates Z: 11 18.645 2.253 0.413 0.681 0.900 0.700 CB 1.743 11 residues pruned to eliminate duplicates Z: 11 18.793 2.306 0.756 0.774 0.800 0.600 CB 1.441 11 residues pruned to eliminate duplicates Z: 21 23.167 2.223 0.613 0.601 0.850 0.650 CB 1.544 19 residues pruned to eliminate duplicates Z: 10 23.468 2.414 0.661 0.912 1.000 0.889 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 26.402 2.390 1.011 0.873 0.889 0.667 CB 1.500 11 residues pruned to eliminate duplicates Z: 11 22.511 2.421 0.678 0.851 0.800 0.600 CB 1.621 11 residues pruned to eliminate duplicates Z: 21 22.322 2.227 0.459 0.652 0.900 0.550 CB 1.481 21 residues pruned to eliminate duplicates Z: 50 26.296 2.221 0.348 0.472 0.837 0.510 CB 1.542 51 residues pruned to eliminate duplicates Z: 6 2.741 1.787 0.419 0.223 0.600 0.200 O 1.114 6 residues pruned to eliminate duplicates Z: 18 16.311 2.206 0.427 0.516 0.882 0.647 CB 1.401 18 residues pruned to eliminate duplicates Z: 16 7.857 1.936 0.314 0.309 0.800 0.467 CB 1.232 16 residues pruned to eliminate duplicates Z: 10 12.195 2.165 0.502 0.526 0.778 0.667 CB 1.567 10 residues pruned to eliminate duplicates Z: 49 25.090 2.201 0.347 0.461 0.812 0.521 CB 1.565 49 residues pruned to eliminate duplicates Z: 20 22.109 2.203 0.665 0.617 0.842 0.526 CB 1.470 20 residues pruned to eliminate duplicates Z: 17 8.604 1.949 0.482 0.380 0.625 0.438 CB 1.354 17 residues pruned to eliminate duplicates Z: 20 17.833 2.184 0.502 0.489 0.842 0.632 CB 1.498 20 residues pruned to eliminate duplicates Z: 12 10.163 2.045 0.266 0.437 0.909 0.455 CB 1.389 12 residues pruned to eliminate duplicates Z: 36 22.174 2.216 0.318 0.464 0.800 0.571 CB 1.664 36 residues pruned to eliminate duplicates Z: 21 18.403 2.210 0.446 0.481 0.850 0.500 CB 1.545 21 residues pruned to eliminate duplicates Z: 26 23.324 2.289 0.386 0.446 0.920 0.680 CB 1.690 26 residues pruned to eliminate duplicates Z: 30 17.829 2.210 0.264 0.468 0.759 0.517 CB 1.614 30 residues pruned to eliminate duplicates Z: 30 19.763 2.152 0.152 0.520 0.931 0.448 CB 1.558 30 residues pruned to eliminate duplicates Z: 34 17.486 2.107 0.273 0.428 0.818 0.455 CB 1.493 34 residues pruned to eliminate duplicates Z: 27 24.525 2.282 0.263 0.515 0.962 0.654 CB 1.710 27 residues pruned to eliminate duplicates Z: 30 23.581 2.219 0.366 0.477 0.897 0.517 CB 1.650 30 residues pruned to eliminate duplicates Z: 7 11.144 1.743 0.738 0.529 1.000 0.500 CA 1.459 7 residues pruned to eliminate duplicates Z: 29 23.029 2.223 0.290 0.508 0.929 0.571 CB 1.621 29 residues pruned to eliminate duplicates Z: 26 23.003 2.294 0.361 0.460 0.920 0.520 CB 1.669 26 residues pruned to eliminate duplicates Z: 26 22.967 2.307 0.358 0.446 0.960 0.520 CB 1.614 26 residues pruned to eliminate duplicates Z: 29 20.221 2.247 0.211 0.479 0.857 0.500 CB 1.674 29 residues pruned to eliminate duplicates Z: 28 24.503 2.311 0.306 0.491 0.926 0.556 CB 1.702 28 residues pruned to eliminate duplicates Z: 27 22.834 2.296 0.289 0.467 0.962 0.577 CB 1.627 27 residues pruned to eliminate duplicates Z: 30 22.655 2.211 0.312 0.462 0.897 0.414 CB 1.680 30 residues pruned to eliminate duplicates Z: 45 18.632 2.140 0.236 0.407 0.841 0.477 CB 1.392 45 residues pruned to eliminate duplicates Z: 30 23.371 2.235 0.375 0.485 0.862 0.517 CB 1.662 30 residues pruned to eliminate duplicates Z: 6 8.644 2.180 0.421 0.536 0.800 0.400 N 1.505 6 residues pruned to eliminate duplicates Z: 28 22.486 2.261 0.242 0.479 0.926 0.481 CB 1.701 28 residues pruned to eliminate duplicates Z: 27 23.680 2.274 0.306 0.471 1.000 0.615 CB 1.611 27 residues pruned to eliminate duplicates Z: 12 11.210 1.966 0.192 0.605 0.909 0.636 N 1.436 12 residues pruned to eliminate duplicates Z: 7 4.039 1.401 0.548 0.412 1.000 0.500 O 0.833 7 residues pruned to eliminate duplicates Z: 29 23.386 2.224 0.414 0.477 0.893 0.536 CB 1.611 29 residues pruned to eliminate duplicates Z: 30 25.518 2.225 0.412 0.455 0.931 0.517 CB 1.696 30 residues pruned to eliminate duplicates Z: 28 23.742 2.261 0.327 0.497 0.926 0.593 CB 1.650 28 residues pruned to eliminate duplicates Z: 11 13.977 2.000 0.325 0.593 1.000 0.800 N 1.526 11 residues pruned to eliminate duplicates Z: 50 28.967 2.202 0.473 0.458 0.857 0.510 CB 1.553 50 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 7 B: 19 C: 8 D: 9 E: 50 CC for partial structure against native data = 15.37 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.763, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.851, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.945, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.937, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.931, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.920, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.913, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.905, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.900, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.895, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 998 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 194 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 22.606 2.429 0.632 0.908 1.000 0.778 CB 1.350 B: 10 19.522 2.394 0.617 0.917 1.000 0.778 CB 1.187 10 residues pruned to eliminate duplicates C: 19 11.186 2.312 0.074 0.443 0.778 0.500 CB 1.448 D: 10 20.485 2.398 0.722 0.913 1.000 0.667 CB 1.170 10 residues pruned to eliminate duplicates E: 13 14.502 2.355 0.273 0.556 0.833 0.750 CB 1.588 18 residues pruned to eliminate duplicates F: 10 19.009 2.414 0.304 0.908 1.000 0.667 CB 1.430 10 residues pruned to eliminate duplicates G: 8 7.693 2.178 0.080 0.463 1.000 0.714 N 1.283 7 residues pruned to eliminate duplicates H: 8 15.221 2.403 0.991 0.823 0.857 0.714 CB 1.060 9 residues pruned to eliminate duplicates I: 9 24.158 2.350 0.770 0.885 1.000 0.750 CB 1.483 9 residues pruned to eliminate duplicates J: 13 6.876 1.982 0.173 0.468 0.667 0.417 N 1.322 K: 6 8.677 1.925 0.386 0.694 0.800 0.400 CA 1.523 L: 7 5.881 2.335 0.421 0.406 0.667 0.167 CB 1.198 M: 7 14.366 2.233 0.198 0.718 1.000 0.500 CB 1.800 N: 10 15.854 2.397 0.172 0.896 1.000 0.667 CB 1.348 10 residues pruned to eliminate duplicates O: 15 8.401 2.058 0.152 0.406 0.786 0.500 CB 1.331 15 residues pruned to eliminate duplicates P: 7 12.098 1.661 0.936 0.633 1.000 0.500 CA 1.355 Q: 51 22.151 2.189 0.324 0.443 0.760 0.420 CB 1.508 36 residues pruned to eliminate duplicates R: 31 18.286 2.210 0.238 0.396 0.833 0.333 CB 1.634 37 residues pruned to eliminate duplicates S: 16 8.123 2.003 0.520 0.365 0.667 0.400 CB 1.195 16 residues pruned to eliminate duplicates T: 19 14.602 2.332 0.258 0.522 0.778 0.556 CB 1.477 15 residues pruned to eliminate duplicates U: 12 5.441 1.975 0.375 0.307 0.727 0.273 CB 1.029 V: 7 11.967 1.820 0.872 0.675 0.833 0.667 CA 1.464 W: 48 26.669 2.198 0.434 0.453 0.809 0.468 CB 1.601 58 residues pruned to eliminate duplicates X: 6 10.955 1.985 0.213 0.782 1.000 0.400 CB 1.588 6 residues pruned to eliminate duplicates Y: 17 14.072 2.372 0.085 0.414 0.938 0.500 CB 1.595 17 residues pruned to eliminate duplicates Z: 18 10.954 2.333 0.243 0.317 0.765 0.412 CB 1.466 18 residues pruned to eliminate duplicates Z: 35 25.896 2.244 0.483 0.465 0.882 0.559 CB 1.567 37 residues pruned to eliminate duplicates Z: 10 5.957 1.832 0.201 0.422 0.889 0.556 O 1.102 Z: 8 10.465 2.137 0.479 0.859 1.000 0.571 CB 0.921 Z: 11 10.777 2.027 0.394 0.882 1.000 0.600 CB 0.872 Z: 10 8.685 1.807 0.257 0.564 0.889 0.667 O 1.347 Z: 7 7.113 1.951 0.220 0.633 0.833 0.667 CB 1.292 Z: 9 2.314 1.445 0.339 0.385 0.625 0.500 CB 0.764 8 residues pruned to eliminate duplicates Z: 7 19.292 2.002 0.659 0.849 1.000 1.000 O 1.758 10 residues pruned to eliminate duplicates Z: 6 4.655 2.068 0.381 0.801 0.600 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 29 23.234 2.272 0.378 0.449 0.893 0.464 CB 1.655 29 residues pruned to eliminate duplicates Z: 11 6.376 2.066 0.051 0.325 0.900 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 12 6.306 1.929 -0.098 0.430 0.818 0.364 CB 1.436 8 residues pruned to eliminate duplicates Z: 41 24.128 2.214 0.392 0.453 0.850 0.500 CB 1.528 41 residues pruned to eliminate duplicates Z: 10 12.744 2.005 0.496 0.599 0.778 0.444 CB 1.657 10 residues pruned to eliminate duplicates Z: 8 12.645 2.015 0.238 0.829 1.000 0.857 CB 1.441 7 residues pruned to eliminate duplicates Z: 27 21.233 2.255 0.288 0.510 0.885 0.423 CB 1.605 28 residues pruned to eliminate duplicates Z: 9 23.750 2.477 0.782 0.830 0.875 0.750 CB 1.635 9 residues pruned to eliminate duplicates Z: 8 11.113 1.925 0.169 0.819 1.000 0.714 CB 1.415 8 residues pruned to eliminate duplicates Z: 30 21.302 2.261 0.379 0.439 0.828 0.345 CB 1.632 29 residues pruned to eliminate duplicates Z: 8 18.296 2.167 0.857 0.856 1.000 0.714 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 9.150 2.200 0.133 0.863 1.000 0.833 CB 1.099 7 residues pruned to eliminate duplicates Z: 11 7.140 1.810 0.164 0.432 0.800 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 9 7.902 1.846 0.387 0.616 0.875 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 8 4.490 1.835 0.158 0.315 0.714 0.571 CB 1.373 Z: 16 11.562 2.242 0.257 0.453 0.800 0.600 CB 1.389 16 residues pruned to eliminate duplicates Z: 9 11.581 1.988 0.563 0.814 0.875 0.500 CB 1.146 9 residues pruned to eliminate duplicates Z: 22 12.819 2.157 0.281 0.362 0.762 0.429 CB 1.542 22 residues pruned to eliminate duplicates Z: 7 2.138 1.694 0.979 0.276 0.667 0.500 CB 0.503 Z: 14 10.184 1.881 0.237 0.500 0.846 0.538 N 1.434 13 residues pruned to eliminate duplicates Z: 7 12.232 2.179 0.381 0.859 1.000 0.667 CB 1.222 7 residues pruned to eliminate duplicates Z: 7 12.573 2.329 0.292 0.696 0.833 0.833 CB 1.713 7 residues pruned to eliminate duplicates Z: 14 15.429 2.344 0.137 0.496 1.000 0.538 CB 1.612 14 residues pruned to eliminate duplicates Z: 6 5.643 1.794 0.509 0.429 0.800 0.600 O 1.254 Z: 6 5.672 1.958 -0.113 0.575 1.000 0.400 CB 1.359 7 residues pruned to eliminate duplicates Z: 9 5.966 2.133 0.115 0.427 0.750 0.375 CB 1.276 Z: 7 12.142 1.709 0.628 0.723 1.000 0.500 CA 1.457 7 residues pruned to eliminate duplicates Z: 7 3.970 1.360 0.317 0.800 0.833 0.667 CB 0.835 Z: 6 5.509 1.792 0.362 0.515 0.800 0.600 O 1.242 6 residues pruned to eliminate duplicates Z: 9 12.625 2.128 0.617 0.714 0.875 0.625 N 1.222 9 residues pruned to eliminate duplicates Z: 7 3.791 1.650 0.079 0.444 0.667 0.667 CA 1.382 Z: 7 8.714 2.160 0.129 0.680 0.833 0.833 CB 1.484 7 residues pruned to eliminate duplicates Z: 29 18.460 2.265 0.321 0.416 0.786 0.500 CB 1.619 29 residues pruned to eliminate duplicates Z: 8 3.537 1.730 0.208 0.359 0.714 0.429 N 1.043 8 residues pruned to eliminate duplicates Z: 6 7.865 2.430 -0.169 0.844 1.000 0.800 CB 1.296 Z: 6 5.194 1.665 1.372 0.281 0.800 0.600 CB 0.942 6 residues pruned to eliminate duplicates Z: 18 10.221 2.080 0.025 0.449 0.882 0.588 CB 1.388 18 residues pruned to eliminate duplicates Z: 28 24.793 2.339 0.353 0.444 0.926 0.556 CB 1.725 28 residues pruned to eliminate duplicates Z: 22 18.310 2.122 0.721 0.496 0.810 0.524 CB 1.357 22 residues pruned to eliminate duplicates Z: 6 2.485 1.614 0.612 0.269 0.800 0.600 CB 0.695 Z: 7 10.511 1.972 0.190 0.762 1.000 0.667 CB 1.449 7 residues pruned to eliminate duplicates Z: 10 4.194 1.881 0.054 0.292 0.667 0.333 CB 1.336 10 residues pruned to eliminate duplicates Z: 8 4.526 1.883 0.602 0.760 0.714 0.571 CB 0.630 Z: 6 3.022 2.096 0.519 0.750 0.600 0.600 CB 0.566 5 residues pruned to eliminate duplicates Z: 11 6.127 2.026 0.008 0.725 0.900 0.800 CB 0.861 11 residues pruned to eliminate duplicates Z: 13 9.159 2.148 0.545 0.422 0.750 0.583 CB 1.152 13 residues pruned to eliminate duplicates Z: 6 4.649 2.074 -0.256 0.848 1.000 0.800 CB 1.000 Z: 15 5.228 1.778 0.371 0.197 0.643 0.500 CB 1.279 15 residues pruned to eliminate duplicates Z: 6 3.055 1.531 0.161 0.275 0.800 0.600 CB 1.240 Z: 7 2.530 1.995 -0.382 0.490 1.000 0.833 CB 0.847 3 residues pruned to eliminate duplicates Z: 6 7.717 1.875 0.652 0.588 0.800 0.600 CB 1.280 6 residues pruned to eliminate duplicates Z: 15 7.529 2.001 0.130 0.378 0.786 0.500 CB 1.291 11 residues pruned to eliminate duplicates Z: 23 19.730 2.235 0.358 0.404 0.955 0.455 CB 1.606 23 residues pruned to eliminate duplicates Z: 6 2.838 1.890 -0.266 0.344 1.000 0.600 CB 1.084 Z: 7 2.246 1.679 0.388 0.182 0.500 0.333 CB 1.154 7 residues pruned to eliminate duplicates Z: 6 4.253 1.500 0.707 0.424 0.800 0.400 N 1.005 Z: 8 4.492 1.866 0.079 0.369 1.000 0.429 CB 0.969 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.568 1.845 0.230 0.336 0.600 0.400 N 1.401 6 residues pruned to eliminate duplicates Z: 11 9.176 1.899 0.516 0.471 0.700 0.600 CB 1.484 6 residues pruned to eliminate duplicates Z: 8 4.079 2.010 0.329 0.321 0.714 0.143 CB 0.984 8 residues pruned to eliminate duplicates Z: 17 9.968 2.168 0.179 0.376 0.812 0.438 CB 1.370 17 residues pruned to eliminate duplicates Z: 16 10.777 2.320 0.219 0.355 0.800 0.600 CB 1.439 16 residues pruned to eliminate duplicates Z: 16 10.726 2.213 0.134 0.460 0.867 0.533 CB 1.326 16 residues pruned to eliminate duplicates Z: 16 12.882 2.317 0.266 0.396 0.867 0.600 CB 1.461 16 residues pruned to eliminate duplicates Z: 18 10.352 2.152 0.230 0.451 0.765 0.588 CB 1.303 18 residues pruned to eliminate duplicates Z: 20 11.788 2.242 0.257 0.364 0.789 0.474 CB 1.408 20 residues pruned to eliminate duplicates Z: 16 13.058 2.398 0.077 0.462 0.867 0.667 CB 1.565 16 residues pruned to eliminate duplicates Z: 16 10.566 2.381 0.088 0.393 0.800 0.600 CB 1.475 16 residues pruned to eliminate duplicates Z: 20 10.466 2.251 0.214 0.373 0.737 0.632 CB 1.367 20 residues pruned to eliminate duplicates Z: 24 13.097 2.132 0.149 0.402 0.870 0.478 CB 1.422 24 residues pruned to eliminate duplicates Z: 18 13.839 2.307 0.333 0.385 0.824 0.588 CB 1.498 18 residues pruned to eliminate duplicates Z: 19 12.771 2.309 0.168 0.423 0.833 0.611 CB 1.451 19 residues pruned to eliminate duplicates Z: 21 10.205 2.208 0.240 0.338 0.800 0.550 CB 1.242 21 residues pruned to eliminate duplicates Z: 11 5.792 2.141 0.107 0.365 0.700 0.600 CB 1.277 11 residues pruned to eliminate duplicates Z: 9 11.987 2.015 0.651 0.842 1.000 0.750 CB 0.950 9 residues pruned to eliminate duplicates Z: 8 14.341 2.165 0.593 0.882 1.000 0.714 CB 1.137 8 residues pruned to eliminate duplicates Z: 9 13.220 2.090 0.803 0.868 0.875 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 8 14.370 2.215 0.671 0.860 1.000 0.429 CB 1.079 8 residues pruned to eliminate duplicates Z: 9 11.484 2.139 0.577 0.696 0.875 0.750 CB 1.150 9 residues pruned to eliminate duplicates Z: 9 12.451 2.118 0.692 0.736 0.875 0.625 CB 1.136 9 residues pruned to eliminate duplicates Z: 9 9.818 1.898 0.423 0.644 1.000 0.625 CB 1.123 9 residues pruned to eliminate duplicates Z: 10 8.646 1.797 0.457 0.612 0.889 0.444 CB 1.113 10 residues pruned to eliminate duplicates Z: 9 8.818 1.959 0.418 0.536 0.875 0.625 CB 1.238 9 residues pruned to eliminate duplicates Z: 9 7.472 1.818 0.456 0.517 0.875 0.375 CB 1.122 9 residues pruned to eliminate duplicates Z: 9 9.091 1.878 0.441 0.590 0.875 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 8 8.411 2.052 0.434 0.548 0.857 0.714 CB 1.203 8 residues pruned to eliminate duplicates Z: 7 10.504 2.165 0.490 0.612 1.000 1.000 CB 1.196 7 residues pruned to eliminate duplicates Z: 10 21.071 2.491 0.316 0.850 0.889 0.556 CB 1.785 10 residues pruned to eliminate duplicates Z: 12 15.826 2.299 0.659 0.581 0.727 0.455 CB 1.592 12 residues pruned to eliminate duplicates Z: 9 23.154 2.481 0.490 0.774 1.000 0.750 CB 1.738 9 residues pruned to eliminate duplicates Z: 12 17.545 2.311 0.696 0.575 0.818 0.455 CB 1.534 12 residues pruned to eliminate duplicates Z: 8 19.363 2.567 0.627 0.872 0.714 0.714 CB 1.787 8 residues pruned to eliminate duplicates Z: 9 20.343 2.481 0.406 0.805 1.000 0.500 CB 1.580 9 residues pruned to eliminate duplicates Z: 20 20.910 2.320 0.583 0.582 0.842 0.526 CB 1.433 20 residues pruned to eliminate duplicates Z: 22 19.054 2.258 0.442 0.530 0.857 0.429 CB 1.446 22 residues pruned to eliminate duplicates Z: 53 29.244 2.253 0.434 0.473 0.827 0.462 CB 1.560 52 residues pruned to eliminate duplicates Z: 6 3.162 2.013 0.091 0.288 0.600 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 21 19.527 2.349 0.400 0.516 0.850 0.500 CB 1.537 21 residues pruned to eliminate duplicates Z: 50 29.158 2.329 0.278 0.483 0.878 0.490 CB 1.623 50 residues pruned to eliminate duplicates Z: 6 7.065 2.191 0.223 0.383 0.800 0.200 CA 1.668 6 residues pruned to eliminate duplicates Z: 30 16.665 2.226 0.153 0.433 0.828 0.379 CB 1.561 30 residues pruned to eliminate duplicates Z: 51 28.784 2.272 0.363 0.497 0.840 0.500 CB 1.569 51 residues pruned to eliminate duplicates Z: 31 21.809 2.244 0.225 0.476 0.933 0.500 CB 1.589 31 residues pruned to eliminate duplicates Z: 7 8.889 1.906 0.467 0.590 0.833 0.667 N 1.429 7 residues pruned to eliminate duplicates Z: 50 29.060 2.300 0.303 0.485 0.857 0.531 CB 1.642 50 residues pruned to eliminate duplicates Z: 52 26.966 2.265 0.306 0.488 0.843 0.549 CB 1.533 52 residues pruned to eliminate duplicates Z: 30 19.944 2.236 0.270 0.422 0.862 0.345 CB 1.641 30 residues pruned to eliminate duplicates Z: 39 24.600 2.236 0.384 0.449 0.842 0.500 CB 1.613 39 residues pruned to eliminate duplicates Z: 31 21.632 2.240 0.346 0.448 0.867 0.500 CB 1.594 31 residues pruned to eliminate duplicates Z: 40 21.414 2.197 0.275 0.392 0.923 0.410 CB 1.486 40 residues pruned to eliminate duplicates Z: 30 23.323 2.292 0.306 0.456 0.897 0.414 CB 1.688 30 residues pruned to eliminate duplicates Z: 31 17.428 2.222 0.296 0.407 0.767 0.367 CB 1.589 31 residues pruned to eliminate duplicates Z: 51 29.334 2.243 0.399 0.462 0.900 0.540 CB 1.528 51 residues pruned to eliminate duplicates Z: 52 29.125 2.255 0.408 0.468 0.843 0.431 CB 1.574 52 residues pruned to eliminate duplicates Z: 29 28.094 2.316 0.410 0.507 0.964 0.429 CB 1.675 31 residues pruned to eliminate duplicates Z: 6 3.220 1.520 0.809 0.337 0.800 0.600 N 0.782 6 residues pruned to eliminate duplicates Z: 30 22.895 2.247 0.406 0.463 0.862 0.517 CB 1.622 30 residues pruned to eliminate duplicates Z: 11 16.533 2.191 0.296 0.625 1.000 0.700 N 1.637 11 residues pruned to eliminate duplicates Z: 6 2.175 1.169 0.638 0.409 0.800 0.600 O 0.698 6 residues pruned to eliminate duplicates Z: 30 24.672 2.279 0.389 0.485 0.897 0.552 CB 1.638 30 residues pruned to eliminate duplicates Z: 31 25.578 2.285 0.392 0.457 0.900 0.533 CB 1.703 31 residues pruned to eliminate duplicates Z: 52 30.094 2.264 0.494 0.455 0.843 0.529 CB 1.548 50 residues pruned to eliminate duplicates 97 residues left after pruning, divided into chains as follows: A: 15 B: 23 C: 8 D: 51 CC for partial structure against native data = 17.16 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.772, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.851, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.943, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.935, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.928, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.919, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.911, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.905, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.899, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.895, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 953 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 19.429 2.356 0.339 0.807 0.889 0.667 CB 1.768 B: 9 18.170 2.334 0.650 0.897 1.000 0.875 CB 1.194 9 residues pruned to eliminate duplicates C: 10 21.282 2.311 0.347 0.885 1.000 0.667 CB 1.646 10 residues pruned to eliminate duplicates D: 16 10.428 2.297 0.199 0.383 0.733 0.467 CB 1.510 E: 17 8.756 2.302 0.009 0.369 0.750 0.562 CB 1.445 16 residues pruned to eliminate duplicates F: 7 11.665 1.946 0.454 0.622 1.000 0.833 O 1.501 G: 13 15.143 2.258 0.278 0.423 1.000 0.583 N 1.642 14 residues pruned to eliminate duplicates H: 19 13.519 2.276 0.462 0.343 0.833 0.500 CB 1.363 7 residues pruned to eliminate duplicates I: 9 11.212 2.149 0.364 0.405 0.875 0.500 N 1.708 J: 11 9.066 2.015 0.580 0.797 0.900 0.700 CB 0.771 K: 12 15.693 2.113 0.340 0.604 0.909 0.636 N 1.665 L: 6 11.167 2.156 0.755 0.861 1.000 0.800 CB 0.970 M: 6 15.163 2.178 0.690 0.774 0.800 0.800 CB 1.807 6 residues pruned to eliminate duplicates N: 9 5.950 2.149 0.079 0.488 0.750 0.500 CB 1.224 O: 21 18.603 2.300 0.682 0.533 0.700 0.550 CB 1.487 19 residues pruned to eliminate duplicates P: 7 6.850 2.333 0.595 0.442 0.833 0.333 CB 0.957 7 residues pruned to eliminate duplicates Q: 10 25.322 2.419 0.571 0.891 1.000 0.889 CB 1.597 10 residues pruned to eliminate duplicates R: 8 27.221 2.492 0.997 0.902 1.000 0.857 CB 1.474 8 residues pruned to eliminate duplicates S: 12 10.784 2.381 0.047 0.579 0.818 0.727 CB 1.478 12 residues pruned to eliminate duplicates T: 16 10.708 2.359 0.058 0.492 0.800 0.600 CB 1.396 16 residues pruned to eliminate duplicates U: 30 19.020 2.250 0.242 0.452 0.862 0.517 CB 1.540 32 residues pruned to eliminate duplicates V: 22 15.075 2.205 0.558 0.515 0.714 0.619 CB 1.320 22 residues pruned to eliminate duplicates W: 9 11.270 2.258 0.002 0.836 1.000 0.750 CB 1.318 9 residues pruned to eliminate duplicates X: 50 26.025 2.321 0.267 0.471 0.816 0.469 CB 1.595 50 residues pruned to eliminate duplicates Y: 7 11.168 2.016 0.219 0.790 1.000 0.833 CB 1.439 Z: 15 11.214 2.378 -0.034 0.440 0.929 0.643 CB 1.494 15 residues pruned to eliminate duplicates Z: 8 8.079 2.175 0.394 0.449 0.714 0.571 CB 1.487 Z: 15 8.316 2.089 0.262 0.294 0.714 0.357 CB 1.485 8 residues pruned to eliminate duplicates Z: 9 7.043 1.923 0.482 0.794 0.750 0.500 CB 0.900 9 residues pruned to eliminate duplicates Z: 12 4.251 2.020 0.053 0.316 0.818 0.364 CB 0.902 6 residues pruned to eliminate duplicates Z: 21 11.119 2.215 0.192 0.397 0.750 0.550 CB 1.399 21 residues pruned to eliminate duplicates Z: 6 5.292 1.812 0.034 0.592 0.800 0.400 N 1.446 6 residues pruned to eliminate duplicates Z: 23 14.970 2.307 0.187 0.402 0.818 0.591 CB 1.578 22 residues pruned to eliminate duplicates Z: 32 17.230 2.201 0.255 0.379 0.935 0.516 CB 1.362 32 residues pruned to eliminate duplicates Z: 9 7.218 1.730 0.893 0.455 0.750 0.625 O 1.089 Z: 9 18.137 2.096 0.554 0.836 1.000 0.875 CA 1.473 9 residues pruned to eliminate duplicates Z: 9 9.544 2.020 0.657 0.775 0.875 0.625 CB 0.903 9 residues pruned to eliminate duplicates Z: 8 4.104 1.536 0.343 0.313 0.857 0.429 CB 1.079 Z: 51 28.217 2.258 0.299 0.471 0.900 0.540 CB 1.556 51 residues pruned to eliminate duplicates Z: 7 11.801 2.121 0.710 0.803 0.833 0.833 CB 1.224 8 residues pruned to eliminate duplicates Z: 8 14.689 2.117 0.522 0.676 1.000 0.857 CB 1.465 8 residues pruned to eliminate duplicates Z: 7 10.585 2.041 0.104 0.774 1.000 0.667 CB 1.506 7 residues pruned to eliminate duplicates Z: 8 5.018 2.079 0.317 0.391 0.571 0.429 CB 1.361 Z: 9 7.998 2.178 0.204 0.526 0.875 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 7 10.936 1.993 0.149 0.780 1.000 0.667 CB 1.522 7 residues pruned to eliminate duplicates Z: 15 16.678 2.362 0.446 0.307 0.857 0.500 CB 1.887 15 residues pruned to eliminate duplicates Z: 9 17.180 2.323 0.556 0.782 0.875 0.625 CB 1.498 9 residues pruned to eliminate duplicates Z: 13 7.396 2.076 0.173 0.357 0.750 0.500 CB 1.365 14 residues pruned to eliminate duplicates Z: 15 12.424 2.173 0.263 0.451 0.857 0.500 CB 1.483 16 residues pruned to eliminate duplicates Z: 6 9.214 1.992 0.631 0.691 0.800 0.600 CB 1.330 6 1.800 1.256 0.992 0.391 0.600 0.400 CB 0.602 ? Z: 6 11.378 2.265 0.185 0.634 1.000 1.000 CB 1.672 7 residues pruned to eliminate duplicates Z: 6 7.254 1.791 0.545 0.566 1.000 0.600 CB 1.100 Z: 9 11.490 1.960 0.463 0.848 0.875 0.750 CB 1.201 13 residues pruned to eliminate duplicates Z: 6 3.494 2.332 -0.316 0.612 1.000 0.800 CB 0.881 Z: 15 8.582 2.214 0.003 0.433 0.857 0.643 CB 1.292 15 residues pruned to eliminate duplicates Z: 53 25.190 2.236 0.370 0.459 0.808 0.442 CB 1.472 53 residues pruned to eliminate duplicates Z: 6 9.358 2.424 0.244 0.628 0.800 0.800 CB 1.539 6 residues pruned to eliminate duplicates Z: 17 11.407 2.307 0.142 0.430 0.812 0.562 CB 1.433 17 residues pruned to eliminate duplicates Z: 6 2.686 2.025 0.055 0.202 0.800 0.200 CB 1.000 Z: 9 9.439 1.978 0.311 0.835 0.875 0.750 CB 1.102 9 residues pruned to eliminate duplicates Z: 6 2.224 1.419 0.420 0.440 0.800 0.400 CB 0.656 Z: 14 9.005 2.112 0.327 0.369 0.769 0.462 CB 1.333 14 residues pruned to eliminate duplicates Z: 15 11.930 2.123 0.382 0.302 0.857 0.429 CB 1.581 15 residues pruned to eliminate duplicates Z: 42 22.121 2.229 0.325 0.397 0.854 0.439 CB 1.527 42 residues pruned to eliminate duplicates Z: 14 12.960 2.170 0.136 0.499 0.923 0.538 CB 1.582 14 residues pruned to eliminate duplicates Z: 6 3.593 1.521 0.340 0.442 0.800 0.400 CB 1.046 6 residues pruned to eliminate duplicates Z: 6 2.589 1.805 0.107 0.270 0.600 0.400 CB 1.253 Z: 43 21.721 2.243 0.273 0.402 0.881 0.429 CB 1.477 43 residues pruned to eliminate duplicates Z: 7 7.473 2.165 0.423 0.408 0.833 0.500 CB 1.309 Z: 20 18.191 2.135 0.423 0.542 0.842 0.526 CB 1.565 20 residues pruned to eliminate duplicates Z: 9 5.305 1.436 0.511 0.580 1.000 0.375 CB 0.801 9 residues pruned to eliminate duplicates Z: 10 4.785 1.768 0.218 0.476 0.778 0.333 CB 0.976 Z: 10 5.698 1.567 0.455 0.607 0.889 0.778 O 0.847 10 residues pruned to eliminate duplicates Z: 14 10.819 2.015 0.247 0.519 0.846 0.538 CB 1.385 14 residues pruned to eliminate duplicates Z: 17 8.832 2.265 0.025 0.339 0.750 0.438 CB 1.511 17 residues pruned to eliminate duplicates Z: 9 18.295 2.315 0.353 0.868 0.875 0.875 N 1.724 9 residues pruned to eliminate duplicates Z: 23 18.205 2.235 0.207 0.477 0.909 0.409 N 1.620 23 residues pruned to eliminate duplicates Z: 9 3.027 1.616 0.521 0.255 0.625 0.375 N 0.923 Z: 8 5.540 1.541 0.667 0.269 0.857 0.429 CB 1.237 Z: 13 15.972 2.052 0.915 0.624 0.750 0.583 CB 1.392 13 residues pruned to eliminate duplicates Z: 16 10.903 1.928 0.607 0.359 0.733 0.467 N 1.442 16 residues pruned to eliminate duplicates Z: 9 5.896 2.017 -0.165 0.540 0.875 0.625 CB 1.361 9 residues pruned to eliminate duplicates Z: 7 7.602 2.209 0.084 0.520 1.000 0.500 CB 1.270 7 residues pruned to eliminate duplicates 6 1.901 1.219 0.272 0.298 0.800 0.600 CB 0.859 ? Z: 14 11.719 2.202 0.397 0.412 0.846 0.615 CB 1.370 14 residues pruned to eliminate duplicates Z: 8 5.611 1.739 0.156 0.434 0.857 0.286 O 1.318 8 residues pruned to eliminate duplicates Z: 7 13.652 2.023 0.631 0.815 1.000 0.667 CB 1.285 7 residues pruned to eliminate duplicates Z: 10 5.061 1.624 0.480 0.400 0.778 0.444 CB 1.003 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 10.803 2.203 0.095 0.674 1.000 0.400 CB 1.705 6 residues pruned to eliminate duplicates Z: 6 4.590 2.130 0.280 0.272 0.600 0.400 CB 1.626 6 residues pruned to eliminate duplicates Z: 15 9.745 2.126 0.392 0.336 0.714 0.571 CB 1.474 15 residues pruned to eliminate duplicates Z: 8 5.100 1.880 0.637 0.283 0.714 0.286 CB 1.119 8 residues pruned to eliminate duplicates Z: 7 6.841 1.998 0.520 0.342 0.833 0.333 N 1.310 7 residues pruned to eliminate duplicates Z: 14 9.210 2.150 0.321 0.382 0.769 0.462 CB 1.325 14 residues pruned to eliminate duplicates Z: 14 10.489 2.152 0.303 0.411 0.846 0.385 CB 1.346 14 residues pruned to eliminate duplicates Z: 9 3.793 2.054 0.055 0.269 0.625 0.375 CB 1.287 9 residues pruned to eliminate duplicates Z: 7 5.264 2.150 0.053 0.521 0.833 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 6.349 2.177 -0.030 0.458 1.000 0.400 CB 1.404 6 residues pruned to eliminate duplicates Z: 15 10.682 2.110 0.415 0.384 0.786 0.571 CB 1.377 14 residues pruned to eliminate duplicates Z: 6 5.559 1.860 0.169 0.418 1.000 0.200 N 1.246 6 residues pruned to eliminate duplicates Z: 20 10.580 2.215 0.198 0.345 0.842 0.421 CB 1.285 20 residues pruned to eliminate duplicates Z: 18 10.976 2.256 0.181 0.432 0.824 0.471 CB 1.302 18 residues pruned to eliminate duplicates Z: 17 13.397 2.357 0.151 0.415 0.875 0.375 CB 1.543 17 residues pruned to eliminate duplicates Z: 16 12.726 2.356 0.233 0.411 0.800 0.533 CB 1.552 16 residues pruned to eliminate duplicates Z: 16 9.970 2.361 0.161 0.354 0.733 0.400 CB 1.499 16 residues pruned to eliminate duplicates Z: 17 13.344 2.395 0.008 0.460 0.938 0.500 CB 1.535 17 residues pruned to eliminate duplicates Z: 17 11.077 2.354 0.021 0.413 0.812 0.438 CB 1.553 17 residues pruned to eliminate duplicates Z: 8 13.822 2.173 0.632 0.880 0.857 0.857 CB 1.245 9 residues pruned to eliminate duplicates Z: 9 12.263 1.826 0.549 0.838 1.000 0.750 CB 1.146 8 residues pruned to eliminate duplicates Z: 8 15.953 1.979 0.747 0.877 1.000 0.571 CB 1.267 9 residues pruned to eliminate duplicates Z: 10 14.185 1.792 0.755 0.848 1.000 0.667 CB 1.115 8 residues pruned to eliminate duplicates Z: 9 15.855 2.004 0.655 0.845 0.875 0.625 CB 1.437 10 residues pruned to eliminate duplicates Z: 9 13.062 1.903 0.666 0.849 1.000 0.750 CB 1.080 8 residues pruned to eliminate duplicates Z: 11 21.807 2.303 0.501 0.915 1.000 0.800 CB 1.409 11 residues pruned to eliminate duplicates Z: 41 22.676 2.274 0.351 0.442 0.850 0.400 CB 1.457 41 residues pruned to eliminate duplicates Z: 21 18.272 2.252 0.283 0.554 0.900 0.450 CB 1.490 21 residues pruned to eliminate duplicates Z: 9 22.126 2.462 0.646 0.897 1.000 0.750 CB 1.382 9 residues pruned to eliminate duplicates Z: 45 24.406 2.285 0.171 0.487 0.909 0.432 CB 1.532 45 residues pruned to eliminate duplicates Z: 21 19.691 2.286 0.261 0.543 0.900 0.500 CB 1.628 21 residues pruned to eliminate duplicates Z: 10 15.763 2.457 0.295 0.761 0.778 0.667 N 1.683 10 residues pruned to eliminate duplicates Z: 22 18.153 2.292 0.391 0.570 0.762 0.524 CB 1.524 22 residues pruned to eliminate duplicates Z: 53 22.873 2.115 0.357 0.455 0.808 0.442 CB 1.432 53 residues pruned to eliminate duplicates Z: 19 18.437 2.354 0.369 0.570 0.833 0.611 CB 1.513 19 residues pruned to eliminate duplicates Z: 51 26.539 2.302 0.257 0.470 0.840 0.460 CB 1.591 51 residues pruned to eliminate duplicates Z: 20 19.575 2.362 0.570 0.483 0.789 0.579 CB 1.561 20 residues pruned to eliminate duplicates Z: 19 18.299 2.317 0.527 0.474 0.833 0.667 CB 1.502 19 residues pruned to eliminate duplicates Z: 20 20.829 2.360 0.433 0.565 0.842 0.632 CB 1.575 20 residues pruned to eliminate duplicates Z: 24 17.163 2.271 0.447 0.541 0.783 0.522 CB 1.337 24 residues pruned to eliminate duplicates Z: 22 20.255 2.283 0.532 0.532 0.810 0.571 CB 1.513 22 residues pruned to eliminate duplicates Z: 22 19.835 2.300 0.516 0.509 0.762 0.476 CB 1.615 22 residues pruned to eliminate duplicates Z: 20 20.043 2.319 0.376 0.519 0.895 0.632 CB 1.581 20 residues pruned to eliminate duplicates Z: 9 14.457 2.105 0.700 0.540 0.875 0.750 N 1.570 9 residues pruned to eliminate duplicates Z: 41 21.910 2.242 0.204 0.442 0.900 0.475 CB 1.514 41 residues pruned to eliminate duplicates Z: 46 21.252 2.204 0.252 0.415 0.822 0.511 CB 1.526 46 residues pruned to eliminate duplicates Z: 30 18.533 2.257 0.419 0.392 0.862 0.414 CB 1.398 30 residues pruned to eliminate duplicates Z: 28 19.289 2.332 0.175 0.407 0.889 0.444 CB 1.680 28 residues pruned to eliminate duplicates Z: 30 16.971 2.281 0.152 0.417 0.897 0.448 CB 1.460 30 residues pruned to eliminate duplicates Z: 30 21.820 2.297 0.227 0.467 0.931 0.483 CB 1.597 30 residues pruned to eliminate duplicates Z: 17 14.609 2.459 0.212 0.317 0.875 0.500 CB 1.715 17 residues pruned to eliminate duplicates Z: 17 17.733 2.465 0.288 0.330 0.938 0.500 CB 1.796 17 residues pruned to eliminate duplicates Z: 22 15.231 2.292 0.360 0.337 0.810 0.190 CB 1.574 22 residues pruned to eliminate duplicates Z: 30 21.293 2.316 0.258 0.495 0.862 0.448 CB 1.581 30 residues pruned to eliminate duplicates Z: 16 15.179 2.499 0.193 0.333 0.933 0.400 CB 1.691 16 residues pruned to eliminate duplicates Z: 19 15.703 2.415 0.245 0.352 0.944 0.389 CB 1.529 19 residues pruned to eliminate duplicates Z: 30 22.022 2.285 0.272 0.491 0.931 0.552 CB 1.525 29 residues pruned to eliminate duplicates Z: 10 8.669 2.053 0.455 0.473 0.667 0.556 N 1.491 10 residues pruned to eliminate duplicates Z: 28 25.248 2.351 0.362 0.478 0.926 0.519 CB 1.675 29 residues pruned to eliminate duplicates Z: 7 5.893 1.826 0.505 0.564 0.667 0.333 N 1.234 7 residues pruned to eliminate duplicates Z: 30 23.285 2.302 0.251 0.477 0.966 0.414 CB 1.592 30 residues pruned to eliminate duplicates Z: 51 29.190 2.314 0.381 0.489 0.860 0.540 CB 1.519 51 residues pruned to eliminate duplicates Z: 50 30.324 2.326 0.363 0.493 0.878 0.490 CB 1.568 50 residues pruned to eliminate duplicates Z: 6 3.546 1.664 0.384 0.466 0.800 0.800 CB 0.891 6 residues pruned to eliminate duplicates Z: 29 22.691 2.336 0.276 0.483 0.893 0.429 CB 1.639 29 residues pruned to eliminate duplicates Z: 30 24.856 2.307 0.280 0.498 0.966 0.483 CB 1.622 30 residues pruned to eliminate duplicates Z: 30 22.282 2.285 0.298 0.467 0.931 0.586 CB 1.550 30 residues pruned to eliminate duplicates Z: 13 9.302 2.093 0.251 0.405 0.750 0.417 N 1.511 13 residues pruned to eliminate duplicates Z: 30 18.994 2.320 0.194 0.436 0.862 0.517 CB 1.579 30 residues pruned to eliminate duplicates Z: 28 23.502 2.358 0.200 0.484 0.963 0.481 CB 1.687 28 residues pruned to eliminate duplicates Z: 19 13.434 2.163 0.176 0.457 0.889 0.500 CB 1.463 19 residues pruned to eliminate duplicates Z: 39 25.503 2.295 0.299 0.437 0.921 0.447 CB 1.608 39 residues pruned to eliminate duplicates Z: 17 9.813 2.065 0.141 0.395 0.875 0.438 CB 1.330 17 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 16 B: 23 C: 10 D: 50 CC for partial structure against native data = 17.74 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.766, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.843, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.935, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.926, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.918, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.910, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.902, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.895, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.890, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.886, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 965 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 14.424 2.097 0.394 0.866 1.000 0.727 CB 1.090 B: 8 17.791 2.356 0.554 0.917 1.000 1.000 CB 1.296 11 residues pruned to eliminate duplicates C: 12 10.087 2.315 0.198 0.487 0.727 0.545 CB 1.528 D: 9 22.082 2.433 0.846 0.900 1.000 0.750 CB 1.241 9 residues pruned to eliminate duplicates E: 9 15.837 2.317 0.363 0.852 1.000 1.000 CB 1.312 9 residues pruned to eliminate duplicates F: 7 8.118 2.186 0.324 0.529 0.833 0.833 O 1.335 G: 8 17.554 2.264 0.548 0.633 1.000 0.571 CB 1.671 12 residues pruned to eliminate duplicates H: 15 10.708 2.312 0.100 0.545 0.929 0.571 CB 1.160 15 residues pruned to eliminate duplicates I: 6 12.781 2.200 0.408 0.759 0.800 0.600 O 1.833 J: 8 13.075 1.966 0.578 0.847 1.000 0.857 CB 1.183 K: 11 15.350 2.474 0.307 0.414 1.000 0.300 CB 1.643 6 residues pruned to eliminate duplicates L: 11 16.206 1.998 0.579 0.894 1.000 0.800 CB 1.165 8 residues pruned to eliminate duplicates M: 6 7.801 2.328 -0.147 0.855 1.000 1.000 CB 1.297 N: 16 9.348 2.035 0.399 0.386 0.800 0.467 CB 1.197 8 residues pruned to eliminate duplicates O: 17 13.235 2.168 0.033 0.527 0.938 0.625 CB 1.534 P: 7 9.457 2.395 0.363 0.437 1.000 0.333 CB 1.262 7 residues pruned to eliminate duplicates Q: 7 4.012 2.183 -0.230 0.703 0.833 0.833 CB 0.972 7 residues pruned to eliminate duplicates R: 28 23.111 2.326 0.211 0.487 0.963 0.667 CB 1.661 27 residues pruned to eliminate duplicates S: 10 5.975 2.122 0.835 0.864 1.000 0.889 CB 0.375 T: 9 8.429 2.000 0.259 0.465 0.875 0.500 CB 1.403 U: 10 13.935 2.291 0.416 0.836 0.889 0.778 CB 1.206 10 residues pruned to eliminate duplicates V: 6 11.764 2.143 0.751 0.670 0.800 0.600 CB 1.498 6 residues pruned to eliminate duplicates W: 10 14.785 2.066 0.486 0.875 0.889 0.778 CB 1.313 10 residues pruned to eliminate duplicates X: 12 12.371 2.360 0.138 0.525 0.909 0.636 CB 1.490 12 residues pruned to eliminate duplicates Y: 10 5.157 2.215 0.129 0.398 0.667 0.444 CB 1.148 Z: 11 17.396 2.095 0.475 0.762 0.900 0.700 CB 1.568 11 residues pruned to eliminate duplicates Z: 16 10.044 2.059 0.290 0.426 0.800 0.533 CB 1.317 Z: 9 10.003 1.815 0.338 0.614 0.875 0.625 O 1.494 Z: 9 10.196 1.994 0.425 0.888 1.000 0.875 CB 0.914 10 residues pruned to eliminate duplicates Z: 8 7.455 2.143 0.220 0.500 0.857 0.429 CB 1.257 8 residues pruned to eliminate duplicates Z: 13 11.288 2.304 0.063 0.540 0.917 0.750 CB 1.396 13 residues pruned to eliminate duplicates Z: 8 14.979 2.124 0.621 0.734 0.857 0.857 CB 1.556 7 residues pruned to eliminate duplicates Z: 13 12.732 2.202 0.283 0.464 1.000 0.333 CB 1.350 13 residues pruned to eliminate duplicates Z: 14 11.518 2.285 0.295 0.384 0.846 0.692 CB 1.444 10 residues pruned to eliminate duplicates Z: 11 19.669 2.258 0.457 0.879 1.000 0.900 CB 1.371 11 residues pruned to eliminate duplicates Z: 33 20.034 2.250 0.296 0.420 0.906 0.438 CB 1.456 31 residues pruned to eliminate duplicates Z: 19 14.198 2.255 0.422 0.467 0.889 0.611 CB 1.213 19 residues pruned to eliminate duplicates Z: 6 4.491 1.717 0.228 0.493 0.800 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 12 6.599 1.941 0.348 0.349 0.727 0.455 CB 1.232 12 residues pruned to eliminate duplicates Z: 14 11.555 2.255 0.187 0.470 0.846 0.538 CB 1.459 14 residues pruned to eliminate duplicates Z: 7 6.668 2.289 0.238 0.417 0.833 0.500 CB 1.257 7 residues pruned to eliminate duplicates Z: 16 10.706 2.103 0.358 0.337 0.867 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 8 17.061 2.417 0.401 0.838 1.000 0.714 CB 1.424 8 residues pruned to eliminate duplicates Z: 9 5.683 1.725 0.441 0.340 0.750 0.500 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 22.354 2.424 0.501 0.890 1.000 1.000 CB 1.671 8 residues pruned to eliminate duplicates Z: 15 11.776 2.018 0.386 0.454 0.857 0.429 CB 1.376 16 residues pruned to eliminate duplicates Z: 29 21.303 2.355 0.127 0.502 0.964 0.536 CB 1.571 29 residues pruned to eliminate duplicates Z: 10 16.946 2.035 0.659 0.857 1.000 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 29 21.279 2.334 0.267 0.470 0.893 0.464 CB 1.571 29 residues pruned to eliminate duplicates Z: 6 4.931 1.791 0.183 0.508 0.800 0.600 N 1.291 Z: 29 21.391 2.311 0.203 0.429 0.964 0.607 CB 1.623 29 residues pruned to eliminate duplicates Z: 6 2.332 1.407 0.566 0.394 0.800 0.600 CB 0.661 Z: 9 7.902 2.191 0.136 0.456 0.875 0.500 CB 1.342 10 residues pruned to eliminate duplicates Z: 7 13.172 2.124 0.607 0.856 0.833 0.667 CB 1.394 7 residues pruned to eliminate duplicates Z: 8 13.265 2.450 0.124 0.657 0.857 0.857 N 1.836 8 residues pruned to eliminate duplicates Z: 7 3.942 1.844 0.241 0.510 0.833 0.333 CB 0.835 Z: 6 3.772 1.655 0.073 0.542 0.800 0.400 N 1.140 6 residues pruned to eliminate duplicates Z: 7 3.028 1.761 0.555 0.360 0.500 0.167 CB 1.049 Z: 14 12.495 2.211 0.352 0.390 0.846 0.462 CB 1.539 14 residues pruned to eliminate duplicates Z: 9 19.116 2.233 0.633 0.807 1.000 0.875 CB 1.419 9 residues pruned to eliminate duplicates Z: 15 14.690 2.076 0.537 0.500 0.857 0.429 N 1.435 14 residues pruned to eliminate duplicates Z: 24 13.761 2.197 0.191 0.398 0.783 0.478 CB 1.561 22 residues pruned to eliminate duplicates Z: 19 17.597 2.202 0.391 0.606 0.778 0.667 CB 1.574 19 residues pruned to eliminate duplicates Z: 10 3.283 1.713 0.331 0.368 0.667 0.444 CB 0.829 Z: 19 13.918 2.212 0.451 0.477 0.833 0.444 CB 1.255 19 residues pruned to eliminate duplicates Z: 8 6.652 2.047 0.268 0.479 0.714 0.429 CB 1.386 8 residues pruned to eliminate duplicates Z: 8 5.946 2.038 0.424 0.457 0.714 0.571 CB 1.133 8 residues pruned to eliminate duplicates Z: 18 14.965 2.414 0.209 0.333 0.882 0.529 CB 1.693 18 residues pruned to eliminate duplicates Z: 22 19.366 2.197 0.249 0.578 0.905 0.619 CB 1.579 22 residues pruned to eliminate duplicates Z: 14 9.782 1.895 0.251 0.560 0.769 0.538 CB 1.404 14 residues pruned to eliminate duplicates Z: 14 9.042 2.188 0.341 0.314 0.846 0.462 CB 1.241 14 residues pruned to eliminate duplicates Z: 13 6.977 2.113 0.174 0.343 0.833 0.333 CB 1.156 13 residues pruned to eliminate duplicates Z: 18 16.448 2.353 0.306 0.378 0.941 0.471 CB 1.570 18 residues pruned to eliminate duplicates Z: 6 4.732 1.899 0.291 0.795 1.000 0.800 CB 0.667 5 residues pruned to eliminate duplicates Z: 11 19.300 2.188 0.818 0.709 0.900 0.700 CB 1.411 11 residues pruned to eliminate duplicates Z: 29 22.176 2.347 0.220 0.485 0.929 0.464 CB 1.601 29 residues pruned to eliminate duplicates Z: 22 15.664 2.052 0.279 0.515 0.857 0.571 N 1.496 22 residues pruned to eliminate duplicates Z: 8 2.098 1.518 0.657 0.311 0.714 0.429 CB 0.545 Z: 8 3.778 1.674 0.664 0.301 0.571 0.286 CB 1.119 Z: 12 10.377 2.250 0.175 0.378 0.818 0.455 CB 1.648 11 residues pruned to eliminate duplicates Z: 7 3.969 1.819 0.333 0.216 0.667 0.333 CB 1.400 Z: 9 5.066 1.914 0.361 0.382 0.750 0.250 CB 1.040 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 10.520 2.234 0.090 0.673 1.000 0.200 CB 1.646 6 residues pruned to eliminate duplicates Z: 7 10.623 2.039 0.476 0.779 1.000 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 8 9.223 1.925 0.524 0.475 0.857 0.286 CB 1.422 8 residues pruned to eliminate duplicates Z: 16 13.378 2.177 0.461 0.444 0.800 0.600 CB 1.439 16 residues pruned to eliminate duplicates Z: 12 5.868 1.947 0.622 0.163 0.636 0.273 CB 1.328 12 residues pruned to eliminate duplicates Z: 17 9.308 2.065 0.391 0.326 0.750 0.438 CB 1.308 17 residues pruned to eliminate duplicates Z: 15 11.972 2.188 0.419 0.342 0.857 0.500 CB 1.428 15 residues pruned to eliminate duplicates Z: 15 10.713 2.100 0.467 0.393 0.786 0.571 CB 1.325 15 residues pruned to eliminate duplicates Z: 15 10.579 2.224 0.278 0.364 0.786 0.429 CB 1.466 15 residues pruned to eliminate duplicates Z: 15 11.716 2.194 0.344 0.421 0.786 0.643 CB 1.467 15 residues pruned to eliminate duplicates Z: 14 11.161 2.085 0.429 0.432 0.846 0.538 CB 1.317 14 residues pruned to eliminate duplicates Z: 16 12.411 2.102 0.298 0.510 0.800 0.533 CB 1.453 16 residues pruned to eliminate duplicates Z: 13 5.730 2.098 0.252 0.316 0.667 0.500 CB 1.157 13 residues pruned to eliminate duplicates Z: 15 11.864 2.200 0.376 0.368 0.857 0.500 CB 1.409 15 residues pruned to eliminate duplicates Z: 6 10.950 2.509 0.427 0.535 0.800 0.600 N 1.652 6 residues pruned to eliminate duplicates Z: 15 12.230 2.333 0.065 0.456 0.857 0.500 CB 1.605 15 residues pruned to eliminate duplicates Z: 6 5.490 1.933 0.137 0.457 0.800 0.800 CB 1.459 6 residues pruned to eliminate duplicates Z: 17 9.519 2.225 -0.057 0.453 0.938 0.500 CB 1.270 17 residues pruned to eliminate duplicates Z: 16 12.603 2.342 0.099 0.516 0.867 0.533 CB 1.435 16 residues pruned to eliminate duplicates Z: 15 12.312 2.285 0.061 0.557 0.857 0.500 CB 1.498 15 residues pruned to eliminate duplicates Z: 19 9.607 2.235 0.186 0.426 0.667 0.556 CB 1.384 19 residues pruned to eliminate duplicates Z: 16 11.449 2.358 0.112 0.484 0.800 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 9 5.424 2.300 0.033 0.485 0.750 0.500 CB 1.093 9 residues pruned to eliminate duplicates Z: 14 10.515 2.358 0.190 0.425 0.692 0.462 CB 1.622 14 residues pruned to eliminate duplicates Z: 17 11.811 2.353 0.136 0.415 0.812 0.562 CB 1.486 17 residues pruned to eliminate duplicates Z: 16 12.504 2.399 0.076 0.471 0.867 0.600 CB 1.486 16 residues pruned to eliminate duplicates Z: 22 17.361 2.341 0.247 0.441 0.857 0.524 CB 1.610 24 residues pruned to eliminate duplicates Z: 7 5.749 1.856 0.361 0.447 0.667 0.667 CB 1.472 7 residues pruned to eliminate duplicates Z: 26 13.380 2.190 0.075 0.477 0.840 0.560 CB 1.384 26 residues pruned to eliminate duplicates Z: 25 16.499 2.207 0.236 0.430 0.833 0.542 CB 1.593 25 residues pruned to eliminate duplicates Z: 15 7.074 2.190 0.042 0.342 0.786 0.500 CB 1.253 15 residues pruned to eliminate duplicates Z: 22 13.650 2.322 0.033 0.373 0.905 0.476 CB 1.571 22 residues pruned to eliminate duplicates Z: 8 18.238 2.097 0.738 0.885 1.000 0.857 CB 1.365 8 residues pruned to eliminate duplicates Z: 9 17.309 2.134 0.576 0.880 1.000 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 9 16.085 2.068 0.823 0.843 0.750 0.625 CB 1.498 9 residues pruned to eliminate duplicates Z: 10 15.717 1.908 0.896 0.774 0.889 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 11 17.242 2.024 0.686 0.853 1.000 0.600 CB 1.181 11 residues pruned to eliminate duplicates Z: 10 16.623 2.077 0.875 0.849 0.889 0.556 CB 1.187 10 residues pruned to eliminate duplicates Z: 18 11.350 1.979 0.568 0.530 0.765 0.471 CB 1.126 18 residues pruned to eliminate duplicates Z: 11 15.199 1.880 0.687 0.889 1.000 0.600 CB 1.091 11 residues pruned to eliminate duplicates Z: 11 21.405 2.428 0.623 0.672 0.900 0.500 N 1.628 11 residues pruned to eliminate duplicates Z: 10 21.464 2.379 0.664 0.895 1.000 1.000 CB 1.296 10 residues pruned to eliminate duplicates Z: 23 14.237 2.125 0.405 0.547 0.727 0.500 CB 1.336 23 residues pruned to eliminate duplicates Z: 20 15.638 2.314 0.378 0.533 0.789 0.579 CB 1.379 20 residues pruned to eliminate duplicates Z: 11 17.246 2.347 0.508 0.678 0.800 0.600 CB 1.634 11 residues pruned to eliminate duplicates Z: 21 17.451 2.321 0.338 0.580 0.850 0.600 CB 1.369 21 residues pruned to eliminate duplicates Z: 11 17.162 2.231 0.547 0.696 0.900 0.700 CB 1.461 11 residues pruned to eliminate duplicates Z: 49 19.534 2.217 0.294 0.464 0.750 0.438 CB 1.358 49 residues pruned to eliminate duplicates Z: 50 25.717 2.281 0.259 0.486 0.857 0.469 CB 1.513 50 residues pruned to eliminate duplicates Z: 20 20.589 2.324 0.595 0.583 0.842 0.579 CB 1.398 20 residues pruned to eliminate duplicates Z: 20 18.259 2.326 0.371 0.525 0.895 0.526 CB 1.432 20 residues pruned to eliminate duplicates Z: 20 16.664 2.202 0.503 0.494 0.895 0.526 CB 1.299 20 residues pruned to eliminate duplicates Z: 21 16.924 2.303 0.486 0.497 0.750 0.550 CB 1.478 21 residues pruned to eliminate duplicates Z: 20 16.953 2.285 0.470 0.496 0.895 0.526 CB 1.299 20 residues pruned to eliminate duplicates Z: 50 26.502 2.296 0.259 0.496 0.857 0.449 CB 1.534 50 residues pruned to eliminate duplicates Z: 26 17.510 2.279 0.297 0.350 0.840 0.400 CB 1.660 26 residues pruned to eliminate duplicates Z: 49 28.971 2.299 0.346 0.469 0.917 0.542 CB 1.521 49 residues pruned to eliminate duplicates Z: 13 9.999 2.134 0.573 0.369 0.750 0.500 CB 1.319 13 residues pruned to eliminate duplicates Z: 10 9.291 2.150 0.579 0.523 1.000 0.667 CB 0.892 10 residues pruned to eliminate duplicates Z: 51 26.372 2.255 0.303 0.445 0.900 0.480 CB 1.493 51 residues pruned to eliminate duplicates Z: 49 28.904 2.325 0.359 0.480 0.875 0.500 CB 1.540 49 residues pruned to eliminate duplicates Z: 40 20.803 2.241 0.223 0.438 0.872 0.487 CB 1.486 39 residues pruned to eliminate duplicates Z: 6 4.789 2.236 0.327 0.371 0.600 0.200 CB 1.382 6 residues pruned to eliminate duplicates Z: 29 24.501 2.354 0.222 0.491 0.964 0.536 CB 1.684 30 residues pruned to eliminate duplicates Z: 8 10.105 2.326 0.249 0.414 1.000 0.429 CB 1.439 8 residues pruned to eliminate duplicates Z: 29 23.422 2.350 0.203 0.496 0.964 0.643 CB 1.630 29 residues pruned to eliminate duplicates Z: 29 23.488 2.338 0.208 0.487 0.964 0.429 CB 1.652 29 residues pruned to eliminate duplicates Z: 30 21.944 2.292 0.184 0.482 0.931 0.552 CB 1.642 30 residues pruned to eliminate duplicates Z: 29 21.896 2.342 0.175 0.483 0.964 0.571 CB 1.587 29 residues pruned to eliminate duplicates Z: 29 23.978 2.342 0.184 0.502 1.000 0.536 CB 1.631 29 residues pruned to eliminate duplicates Z: 29 18.338 2.301 0.194 0.431 0.893 0.500 CB 1.518 29 residues pruned to eliminate duplicates Z: 30 23.457 2.277 0.269 0.479 0.966 0.414 CB 1.595 30 residues pruned to eliminate duplicates Z: 29 21.848 2.330 0.239 0.434 0.929 0.571 CB 1.648 29 residues pruned to eliminate duplicates Z: 29 23.464 2.374 0.266 0.491 0.929 0.571 CB 1.604 29 residues pruned to eliminate duplicates Z: 7 7.529 1.719 0.676 0.634 0.833 0.333 N 1.129 7 residues pruned to eliminate duplicates Z: 38 23.554 2.274 0.266 0.465 0.892 0.595 CB 1.563 38 residues pruned to eliminate duplicates Z: 29 22.726 2.363 0.188 0.472 0.964 0.500 CB 1.632 29 residues pruned to eliminate duplicates Z: 30 24.475 2.282 0.253 0.522 0.966 0.552 CB 1.611 30 residues pruned to eliminate duplicates Z: 28 25.282 2.370 0.251 0.518 0.963 0.593 CB 1.674 28 residues pruned to eliminate duplicates Z: 43 24.175 2.320 0.323 0.439 0.881 0.619 CB 1.468 43 residues pruned to eliminate duplicates Z: 50 29.531 2.309 0.359 0.491 0.878 0.551 CB 1.545 50 residues pruned to eliminate duplicates Z: 30 21.913 2.325 0.264 0.482 0.897 0.586 CB 1.573 30 residues pruned to eliminate duplicates Z: 40 25.121 2.294 0.282 0.457 0.949 0.513 CB 1.507 40 residues pruned to eliminate duplicates Z: 29 23.096 2.369 0.202 0.468 0.929 0.536 CB 1.706 29 residues pruned to eliminate duplicates Z: 29 24.907 2.369 0.244 0.500 0.964 0.571 CB 1.658 29 residues pruned to eliminate duplicates Z: 30 21.865 2.319 0.285 0.458 0.897 0.448 CB 1.587 29 residues pruned to eliminate duplicates Z: 6 5.634 1.841 0.255 0.503 0.800 0.200 N 1.359 6 residues pruned to eliminate duplicates Z: 6 6.930 1.859 0.299 0.487 1.000 0.600 N 1.301 6 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 15 B: 23 C: 10 D: 50 CC for partial structure against native data = 17.18 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.763, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.846, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.933, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.922, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.915, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.905, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.898, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.892, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.887, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.882, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 950 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 20.482 2.364 0.597 0.894 1.000 0.750 CB 1.376 B: 11 14.636 2.448 0.193 0.565 0.900 0.600 CB 1.653 C: 8 19.400 2.420 0.541 0.909 1.000 1.000 CB 1.396 8 residues pruned to eliminate duplicates D: 9 19.846 2.418 0.471 0.915 1.000 0.875 CB 1.394 9 residues pruned to eliminate duplicates E: 7 13.898 1.990 0.309 0.767 1.000 0.500 CB 1.719 F: 14 16.145 2.228 0.400 0.441 0.923 0.462 CB 1.653 11 residues pruned to eliminate duplicates G: 9 10.652 2.114 0.486 0.715 0.875 0.625 CB 1.127 H: 13 9.353 2.310 0.002 0.475 0.833 0.583 CB 1.436 13 residues pruned to eliminate duplicates I: 11 11.155 2.203 0.172 0.547 0.900 0.700 CB 1.451 J: 12 11.383 2.315 0.322 0.361 0.818 0.455 CB 1.593 10 residues pruned to eliminate duplicates K: 19 14.112 2.217 0.462 0.426 0.833 0.556 CB 1.330 8 residues pruned to eliminate duplicates L: 23 15.162 2.314 0.123 0.410 0.864 0.409 CB 1.582 14 residues pruned to eliminate duplicates M: 6 9.289 2.014 0.119 0.655 1.000 0.400 CB 1.596 6 residues pruned to eliminate duplicates N: 11 10.569 1.996 0.724 0.869 1.000 0.700 CB 0.710 O: 7 6.390 2.350 0.221 0.413 0.833 0.333 CB 1.194 6 residues pruned to eliminate duplicates P: 15 13.293 2.239 0.129 0.535 0.857 0.500 CB 1.584 15 residues pruned to eliminate duplicates Q: 7 12.811 1.879 0.685 0.690 1.000 0.667 CA 1.389 7 residues pruned to eliminate duplicates R: 6 9.148 2.396 0.101 0.798 1.000 0.800 CB 1.195 S: 9 10.361 2.114 0.502 0.878 0.875 0.750 CB 0.957 9 residues pruned to eliminate duplicates T: 6 6.423 1.855 0.441 0.630 0.800 0.400 CB 1.188 6 residues pruned to eliminate duplicates U: 25 16.662 2.192 0.192 0.435 0.875 0.500 CB 1.590 23 residues pruned to eliminate duplicates V: 23 12.531 2.236 0.134 0.463 0.727 0.591 CB 1.504 23 residues pruned to eliminate duplicates W: 10 7.407 2.087 0.400 0.375 0.889 0.556 CB 1.087 10 residues pruned to eliminate duplicates X: 14 15.222 2.355 0.197 0.613 0.846 0.538 CB 1.590 14 residues pruned to eliminate duplicates Y: 7 9.962 1.896 0.491 0.481 1.000 0.667 CB 1.468 Z: 29 20.131 2.264 0.193 0.489 0.893 0.464 CB 1.596 20 residues pruned to eliminate duplicates Z: 23 17.895 2.349 0.225 0.413 0.909 0.500 CB 1.597 25 residues pruned to eliminate duplicates Z: 6 15.492 2.046 0.569 0.753 1.000 0.800 N 1.722 6 residues pruned to eliminate duplicates Z: 8 12.016 2.215 0.447 0.634 0.857 0.571 CB 1.459 6 residues pruned to eliminate duplicates Z: 8 14.855 2.303 0.702 0.799 0.857 0.857 CB 1.286 8 residues pruned to eliminate duplicates Z: 7 8.629 2.062 0.621 0.526 0.667 0.500 N 1.541 7 residues pruned to eliminate duplicates Z: 11 8.387 1.902 0.268 0.856 1.000 0.800 CB 0.811 10 residues pruned to eliminate duplicates Z: 24 16.987 2.278 0.130 0.487 0.957 0.522 CB 1.458 24 residues pruned to eliminate duplicates Z: 12 17.240 2.118 0.821 0.625 0.909 0.545 CB 1.318 12 residues pruned to eliminate duplicates Z: 9 20.321 2.398 0.322 0.829 1.000 0.750 CB 1.706 9 residues pruned to eliminate duplicates Z: 10 7.033 1.691 0.357 0.586 1.000 0.667 CB 0.941 Z: 9 17.133 2.406 0.380 0.909 1.000 1.000 CB 1.294 9 residues pruned to eliminate duplicates Z: 7 9.012 2.102 0.264 0.640 0.833 0.833 CB 1.458 Z: 10 11.287 2.076 0.341 0.902 1.000 0.778 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 9.657 2.178 0.016 0.686 1.000 0.600 CB 1.646 Z: 14 11.434 2.259 0.036 0.552 0.846 0.615 CB 1.524 14 residues pruned to eliminate duplicates Z: 11 6.677 1.906 0.192 0.528 0.900 0.600 CB 1.004 11 residues pruned to eliminate duplicates Z: 8 6.687 2.181 0.025 0.510 0.857 0.571 CB 1.306 8 residues pruned to eliminate duplicates Z: 24 14.456 2.212 0.201 0.432 0.783 0.522 CB 1.556 24 residues pruned to eliminate duplicates Z: 30 20.584 2.201 0.105 0.462 0.966 0.448 CB 1.691 30 residues pruned to eliminate duplicates Z: 8 6.384 2.005 0.658 0.694 0.714 0.714 CB 0.851 Z: 11 9.254 1.938 0.641 0.866 0.900 0.900 CB 0.748 11 residues pruned to eliminate duplicates Z: 7 3.806 2.024 -0.197 0.467 1.000 0.500 CB 0.989 Z: 14 6.812 1.823 0.322 0.399 0.769 0.538 CB 1.133 Z: 29 14.871 2.247 0.237 0.380 0.821 0.393 CB 1.399 29 residues pruned to eliminate duplicates Z: 7 7.716 1.773 0.470 0.460 0.833 0.667 N 1.512 7 residues pruned to eliminate duplicates Z: 31 21.774 2.237 0.164 0.487 0.967 0.500 CB 1.601 30 residues pruned to eliminate duplicates Z: 7 7.128 2.204 -0.073 0.673 1.000 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 10 14.776 2.116 0.666 0.829 0.889 0.556 CB 1.183 10 residues pruned to eliminate duplicates Z: 10 15.458 2.046 0.686 0.871 1.000 0.778 CB 1.089 10 residues pruned to eliminate duplicates Z: 6 3.829 1.667 0.285 0.421 0.600 0.600 O 1.446 Z: 9 23.137 2.282 0.929 0.891 1.000 0.875 CB 1.336 9 residues pruned to eliminate duplicates Z: 8 5.854 2.192 0.111 0.471 0.714 0.429 CB 1.310 8 residues pruned to eliminate duplicates Z: 16 15.012 2.317 0.380 0.307 0.933 0.400 CB 1.608 16 residues pruned to eliminate duplicates Z: 31 13.304 2.125 0.162 0.383 0.800 0.433 CB 1.393 31 residues pruned to eliminate duplicates Z: 6 3.113 1.566 0.511 0.497 0.600 0.400 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 5.539 2.139 0.230 0.552 1.000 0.400 CB 0.895 Z: 18 18.957 2.235 0.453 0.542 0.882 0.647 CB 1.540 18 residues pruned to eliminate duplicates Z: 10 7.970 1.970 0.128 0.520 1.000 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 21 17.723 2.399 0.078 0.463 1.000 0.500 CB 1.591 21 residues pruned to eliminate duplicates Z: 10 6.415 1.740 0.311 0.760 0.889 0.556 CB 0.837 9 residues pruned to eliminate duplicates Z: 19 17.097 2.202 0.453 0.545 0.833 0.667 CB 1.447 19 residues pruned to eliminate duplicates Z: 6 7.988 2.215 0.656 0.334 0.800 0.600 CB 1.459 Z: 7 4.423 1.424 0.204 0.655 0.833 0.833 CB 1.095 7 residues pruned to eliminate duplicates Z: 9 7.125 2.087 0.324 0.451 0.750 0.500 CB 1.278 9 residues pruned to eliminate duplicates Z: 7 7.981 1.994 0.225 0.392 1.000 0.500 N 1.495 Z: 9 7.274 1.996 0.030 0.400 0.875 0.500 O 1.588 Z: 8 13.303 2.280 0.232 0.894 1.000 0.857 CB 1.283 8 residues pruned to eliminate duplicates Z: 16 14.963 2.252 0.362 0.356 0.933 0.200 CB 1.577 16 residues pruned to eliminate duplicates Z: 10 6.475 1.851 0.603 0.494 0.667 0.556 CB 1.098 11 residues pruned to eliminate duplicates Z: 11 14.630 2.172 0.380 0.564 0.900 0.600 CB 1.611 11 residues pruned to eliminate duplicates Z: 14 10.210 2.189 0.245 0.353 0.769 0.462 CB 1.583 14 residues pruned to eliminate duplicates 6 0.795 1.052 0.560 0.412 1.000 0.600 CB 0.238 ? Z: 7 4.084 1.894 0.079 0.303 0.833 0.333 CB 1.219 Z: 8 4.917 1.886 0.222 0.428 0.714 0.714 CB 1.217 Z: 12 9.441 2.195 0.362 0.363 0.818 0.545 CB 1.348 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.086 1.857 0.209 0.503 0.857 0.143 CB 0.995 8 residues pruned to eliminate duplicates Z: 9 4.218 1.694 0.553 0.487 0.750 0.375 CB 0.766 9 residues pruned to eliminate duplicates Z: 7 9.901 2.175 0.399 0.526 0.833 0.500 CB 1.554 7 residues pruned to eliminate duplicates Z: 7 11.581 2.050 0.554 0.482 1.000 0.500 N 1.511 7 residues pruned to eliminate duplicates Z: 6 9.998 2.094 0.775 0.499 0.800 0.600 CB 1.506 6 residues pruned to eliminate duplicates Z: 15 9.865 2.068 0.297 0.561 0.786 0.500 CB 1.179 14 residues pruned to eliminate duplicates 6 1.773 1.478 0.052 0.286 0.800 0.400 N 0.810 ? Z: 6 4.851 1.996 0.875 0.100 0.600 0.400 O 1.610 6 residues pruned to eliminate duplicates Z: 12 14.476 2.441 0.112 0.557 0.909 0.727 CB 1.673 12 residues pruned to eliminate duplicates Z: 8 9.567 2.508 0.134 0.534 0.714 0.714 N 1.722 8 residues pruned to eliminate duplicates Z: 10 11.216 2.393 0.089 0.538 0.889 0.556 CB 1.555 10 residues pruned to eliminate duplicates Z: 14 13.582 2.347 0.208 0.488 0.846 0.462 CB 1.589 14 residues pruned to eliminate duplicates Z: 23 22.290 2.327 0.477 0.436 0.909 0.500 CB 1.624 23 residues pruned to eliminate duplicates Z: 6 2.594 1.952 0.113 0.112 0.600 0.200 N 1.455 6 residues pruned to eliminate duplicates Z: 22 15.863 2.340 0.155 0.406 0.857 0.429 CB 1.650 22 residues pruned to eliminate duplicates Z: 21 15.984 2.397 0.208 0.434 0.800 0.550 CB 1.653 21 residues pruned to eliminate duplicates Z: 22 13.556 2.239 0.358 0.353 0.762 0.476 CB 1.496 22 residues pruned to eliminate duplicates Z: 10 7.702 2.278 0.146 0.417 0.778 0.444 CB 1.379 10 residues pruned to eliminate duplicates Z: 10 16.998 2.123 0.557 0.884 1.000 0.667 CB 1.239 10 residues pruned to eliminate duplicates Z: 9 16.448 2.145 0.913 0.898 0.875 0.875 CB 1.159 11 residues pruned to eliminate duplicates Z: 8 15.685 2.155 0.844 0.864 1.000 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 11 12.505 1.969 0.749 0.759 0.800 0.500 CB 1.140 11 residues pruned to eliminate duplicates Z: 9 14.916 2.170 0.807 0.859 0.750 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 14 9.839 1.852 0.625 0.588 0.769 0.538 CB 1.083 14 residues pruned to eliminate duplicates Z: 11 8.674 1.953 0.713 0.745 0.700 0.500 CB 0.941 11 residues pruned to eliminate duplicates Z: 9 16.487 2.182 0.838 0.856 0.875 0.750 CB 1.224 9 residues pruned to eliminate duplicates Z: 9 27.342 2.418 0.960 0.898 1.000 0.875 CB 1.459 9 residues pruned to eliminate duplicates Z: 12 13.892 2.249 0.501 0.484 0.909 0.545 CB 1.388 12 residues pruned to eliminate duplicates Z: 51 24.212 2.236 0.296 0.430 0.900 0.500 CB 1.411 51 residues pruned to eliminate duplicates Z: 20 15.559 2.320 0.528 0.480 0.789 0.526 CB 1.302 20 residues pruned to eliminate duplicates Z: 9 14.477 2.404 0.556 0.554 0.875 0.625 CB 1.483 9 residues pruned to eliminate duplicates Z: 19 14.167 2.285 0.469 0.447 0.833 0.556 CB 1.260 19 residues pruned to eliminate duplicates Z: 16 12.631 2.276 0.390 0.481 0.800 0.533 CB 1.314 16 residues pruned to eliminate duplicates Z: 11 13.972 2.306 0.433 0.532 0.900 0.600 CB 1.439 11 residues pruned to eliminate duplicates Z: 10 14.942 2.394 0.418 0.603 0.889 0.667 CB 1.497 10 residues pruned to eliminate duplicates Z: 40 20.863 2.329 0.236 0.398 0.923 0.462 CB 1.399 40 residues pruned to eliminate duplicates Z: 11 9.305 2.193 0.491 0.462 0.900 0.600 CB 1.040 11 residues pruned to eliminate duplicates Z: 20 13.777 2.286 0.421 0.538 0.789 0.579 CB 1.187 20 residues pruned to eliminate duplicates Z: 43 23.733 2.229 0.393 0.402 0.929 0.429 CB 1.408 40 residues pruned to eliminate duplicates Z: 8 6.181 2.284 -0.053 0.427 0.857 0.429 CB 1.360 8 residues pruned to eliminate duplicates Z: 31 20.213 2.258 0.222 0.459 0.867 0.500 CB 1.609 31 residues pruned to eliminate duplicates Z: 7 15.249 1.966 0.765 0.683 1.000 0.667 CB 1.517 7 residues pruned to eliminate duplicates Z: 18 16.127 2.436 0.253 0.314 0.941 0.235 CB 1.672 18 residues pruned to eliminate duplicates Z: 21 17.604 2.371 0.229 0.425 0.950 0.350 CB 1.537 21 residues pruned to eliminate duplicates Z: 31 18.242 2.209 0.201 0.418 0.900 0.400 CB 1.520 31 residues pruned to eliminate duplicates Z: 20 17.523 2.382 0.254 0.411 0.947 0.316 CB 1.560 20 residues pruned to eliminate duplicates Z: 24 19.325 2.292 0.213 0.478 0.957 0.522 CB 1.551 24 residues pruned to eliminate duplicates Z: 21 18.520 2.397 0.220 0.423 0.950 0.500 CB 1.615 21 residues pruned to eliminate duplicates Z: 29 22.440 2.322 0.153 0.497 1.000 0.500 CB 1.588 29 residues pruned to eliminate duplicates Z: 31 22.261 2.269 0.205 0.462 0.967 0.467 CB 1.599 31 residues pruned to eliminate duplicates Z: 31 21.908 2.246 0.279 0.469 0.933 0.533 CB 1.540 31 residues pruned to eliminate duplicates Z: 6 3.659 2.174 0.138 0.240 0.600 0.400 CA 1.490 6 residues pruned to eliminate duplicates Z: 30 18.698 2.295 0.062 0.469 0.897 0.483 CB 1.640 30 residues pruned to eliminate duplicates Z: 31 19.971 2.235 0.233 0.443 0.900 0.500 CB 1.559 31 residues pruned to eliminate duplicates Z: 31 22.009 2.267 0.153 0.484 0.967 0.533 CB 1.616 31 residues pruned to eliminate duplicates Z: 31 21.989 2.264 0.241 0.473 0.900 0.633 CB 1.633 31 residues pruned to eliminate duplicates Z: 31 22.646 2.273 0.135 0.476 1.000 0.567 CB 1.642 31 residues pruned to eliminate duplicates Z: 31 21.928 2.264 0.169 0.469 0.967 0.600 CB 1.614 31 residues pruned to eliminate duplicates Z: 31 21.991 2.266 0.192 0.477 0.967 0.600 CB 1.574 31 residues pruned to eliminate duplicates Z: 31 19.352 2.266 0.116 0.454 0.900 0.500 CB 1.627 31 residues pruned to eliminate duplicates Z: 53 24.728 2.167 0.401 0.431 0.846 0.442 CB 1.434 53 residues pruned to eliminate duplicates Z: 30 19.487 2.302 0.071 0.488 0.931 0.552 CB 1.596 30 residues pruned to eliminate duplicates Z: 31 20.953 2.261 0.173 0.470 0.933 0.533 CB 1.594 31 residues pruned to eliminate duplicates Z: 31 22.381 2.261 0.242 0.478 0.967 0.633 CB 1.539 31 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 10 B: 23 C: 9 D: 54 CC for partial structure against native data = 14.37 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.809, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.908, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.978, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.962, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.949, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.936, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.924, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.912, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.905, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.896, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 939 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.043 2.128 0.257 0.860 0.889 0.889 CB 1.345 B: 9 11.916 2.184 0.392 0.882 1.000 1.000 CB 1.002 9 residues pruned to eliminate duplicates C: 7 13.753 1.962 0.624 0.833 1.000 0.833 CB 1.323 D: 10 13.511 2.141 0.290 0.891 1.000 0.778 CB 1.172 10 residues pruned to eliminate duplicates E: 13 13.674 2.204 0.379 0.480 0.833 0.667 CB 1.591 F: 27 11.966 2.190 -0.034 0.347 0.923 0.269 CB 1.418 G: 14 10.101 2.078 0.594 0.471 0.692 0.385 CB 1.259 8 residues pruned to eliminate duplicates H: 9 13.253 2.071 1.001 0.839 0.875 0.875 CB 0.965 I: 15 8.078 2.162 0.267 0.290 0.714 0.214 CB 1.397 15 residues pruned to eliminate duplicates J: 6 10.601 2.084 0.311 0.666 0.800 0.600 O 1.859 6 residues pruned to eliminate duplicates K: 7 6.512 2.111 0.286 0.302 0.833 0.500 O 1.465 L: 6 14.737 2.063 0.558 0.882 1.000 1.000 N 1.484 6 residues pruned to eliminate duplicates M: 6 4.698 2.032 0.310 0.434 0.600 0.600 O 1.408 6 residues pruned to eliminate duplicates N: 7 6.545 2.051 0.317 0.820 1.000 0.667 CB 0.749 O: 7 8.796 2.193 0.302 0.540 1.000 0.500 CB 1.209 P: 7 9.481 2.135 0.323 0.535 1.000 0.667 CB 1.324 Q: 26 14.332 2.042 0.189 0.469 0.840 0.520 CB 1.451 26 residues pruned to eliminate duplicates R: 7 8.457 2.092 0.496 0.446 1.000 0.500 CB 1.166 4 residues pruned to eliminate duplicates S: 9 4.628 1.736 0.446 0.502 0.500 0.375 N 1.301 T: 6 2.620 1.813 0.451 0.285 0.600 0.600 CB 0.946 U: 10 10.123 2.215 0.311 0.396 0.778 0.556 N 1.668 10 residues pruned to eliminate duplicates V: 6 7.513 2.175 0.882 0.436 0.600 0.600 CB 1.462 W: 6 10.801 1.865 0.512 0.732 1.000 0.800 CA 1.391 X: 11 7.308 1.898 0.133 0.492 0.900 0.600 CB 1.204 10 residues pruned to eliminate duplicates Y: 9 6.022 2.064 0.031 0.446 0.750 0.625 CB 1.411 6 residues pruned to eliminate duplicates 6 1.096 1.620 0.532 0.294 0.600 0.400 N 0.415 ? Z: 8 9.581 2.057 0.421 0.614 0.857 0.714 CB 1.298 7 residues pruned to eliminate duplicates Z: 6 2.351 1.818 1.041 0.363 0.600 0.400 CB 0.547 6 residues pruned to eliminate duplicates Z: 12 7.692 2.040 0.158 0.399 0.909 0.636 CB 1.200 12 residues pruned to eliminate duplicates 6 0.982 1.542 0.690 0.294 0.600 0.400 CB 0.354 ? Z: 8 11.140 2.102 0.300 0.612 1.000 0.571 CB 1.386 8 residues pruned to eliminate duplicates Z: 7 6.004 2.007 0.312 0.317 0.667 0.500 CB 1.709 7 residues pruned to eliminate duplicates Z: 7 17.025 2.051 0.906 0.887 1.000 0.833 CB 1.281 7 residues pruned to eliminate duplicates Z: 6 8.216 2.062 0.724 0.726 1.000 0.800 CB 0.843 5 residues pruned to eliminate duplicates Z: 7 12.534 1.995 0.880 0.844 1.000 0.833 N 1.015 7 residues pruned to eliminate duplicates Z: 8 3.418 1.280 0.233 0.724 0.714 0.571 CB 0.936 Z: 14 9.789 2.126 0.151 0.442 0.769 0.538 CB 1.531 14 residues pruned to eliminate duplicates Z: 8 8.740 2.082 0.177 0.459 0.857 0.571 N 1.641 8 residues pruned to eliminate duplicates Z: 8 7.822 1.801 0.778 0.431 0.714 0.571 N 1.388 Z: 17 10.841 2.216 -0.012 0.395 1.000 0.438 CB 1.384 25 residues pruned to eliminate duplicates Z: 10 6.495 1.966 -0.152 0.676 1.000 0.556 CB 1.104 11 residues pruned to eliminate duplicates Z: 7 2.657 1.468 0.126 0.372 0.667 0.500 CB 1.129 Z: 6 7.082 1.864 0.567 0.616 1.000 0.600 CB 0.972 Z: 6 3.219 1.915 0.001 0.417 0.600 0.400 CB 1.364 Z: 6 6.341 2.051 0.168 0.456 1.000 0.400 CB 1.238 Z: 6 4.333 2.030 -0.031 0.879 1.000 1.000 CB 0.714 6 residues pruned to eliminate duplicates Z: 9 4.592 1.743 0.384 0.410 0.500 0.250 N 1.479 Z: 6 3.231 1.208 0.393 0.593 1.000 0.600 N 0.786 Z: 7 3.189 1.369 1.076 0.234 0.667 0.500 O 0.936 Z: 14 12.961 2.086 0.266 0.495 0.846 0.538 N 1.617 13 residues pruned to eliminate duplicates Z: 7 3.063 1.620 0.375 0.405 0.667 0.667 CB 0.931 Z: 12 6.546 1.988 0.248 0.506 0.818 0.455 CB 0.967 14 residues pruned to eliminate duplicates Z: 7 2.801 1.639 0.088 0.254 0.667 0.500 CB 1.276 6 1.296 1.606 0.322 0.267 0.800 0.400 CB 0.445 ? Z: 6 2.700 1.997 0.334 0.402 0.600 0.400 CB 0.837 6 residues pruned to eliminate duplicates Z: 9 13.377 1.954 0.688 0.844 0.875 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 9 3.688 1.957 -0.354 0.559 1.000 0.250 CB 0.974 9 residues pruned to eliminate duplicates Z: 6 4.279 1.344 0.573 0.618 0.800 0.200 CB 1.011 Using tripeptides from previous cycle as seeds Z: 12 5.822 1.752 0.260 0.489 0.727 0.364 CB 1.106 13 residues pruned to eliminate duplicates Z: 6 2.446 1.446 0.794 0.344 0.800 0.200 N 0.624 6 residues pruned to eliminate duplicates Z: 8 11.624 2.112 0.418 0.585 1.000 0.571 CB 1.352 8 residues pruned to eliminate duplicates Z: 10 14.070 2.108 0.326 0.626 1.000 0.556 N 1.490 9 residues pruned to eliminate duplicates Z: 8 5.538 1.691 0.377 0.412 0.857 0.143 CB 1.150 9 residues pruned to eliminate duplicates 7 0.915 1.216 0.806 0.226 0.833 0.500 N 0.281 ? Z: 6 3.631 1.680 0.723 0.300 0.800 0.400 CB 0.877 Z: 6 2.981 1.572 0.418 0.331 0.800 0.000 CB 0.899 6 residues pruned to eliminate duplicates Z: 9 8.906 2.170 0.428 0.385 0.750 0.500 CB 1.531 9 residues pruned to eliminate duplicates Z: 6 14.323 2.064 0.490 0.874 1.000 1.000 CB 1.516 6 residues pruned to eliminate duplicates Z: 7 7.930 1.953 0.416 0.659 0.667 0.500 N 1.515 7 residues pruned to eliminate duplicates Z: 8 16.516 2.104 0.962 0.731 0.857 0.571 N 1.434 8 residues pruned to eliminate duplicates Z: 8 12.976 2.070 0.743 0.826 0.857 0.429 CB 1.196 7 residues pruned to eliminate duplicates Z: 10 16.894 1.983 0.885 0.843 1.000 0.667 CB 1.122 8 residues pruned to eliminate duplicates Z: 9 15.362 2.031 0.990 0.852 0.875 0.875 CB 1.136 9 residues pruned to eliminate duplicates Z: 8 11.362 1.952 0.822 0.778 0.857 0.429 CB 1.102 8 residues pruned to eliminate duplicates Z: 10 4.931 1.760 0.729 0.333 0.556 0.333 N 1.167 Z: 8 5.636 1.834 0.513 0.576 0.857 0.571 CB 0.832 8 residues pruned to eliminate duplicates Z: 10 12.593 2.201 0.301 0.644 0.889 0.778 CB 1.442 10 residues pruned to eliminate duplicates Z: 14 15.452 2.068 0.561 0.489 0.923 0.385 CB 1.454 22 residues pruned to eliminate duplicates Z: 9 15.777 2.262 0.634 0.871 1.000 0.750 CB 1.101 9 residues pruned to eliminate duplicates Z: 13 16.164 2.148 0.605 0.539 0.917 0.583 CB 1.420 13 residues pruned to eliminate duplicates Z: 10 16.128 2.139 0.625 0.895 1.000 1.000 CB 1.109 10 residues pruned to eliminate duplicates Z: 7 9.906 2.496 0.392 0.427 0.667 0.500 CB 1.883 7 residues pruned to eliminate duplicates Z: 24 11.214 2.069 0.372 0.407 0.783 0.348 CB 1.161 24 residues pruned to eliminate duplicates Z: 20 13.961 2.242 0.345 0.406 0.789 0.526 CB 1.485 18 residues pruned to eliminate duplicates Z: 9 10.250 1.980 0.362 0.489 1.000 0.500 CB 1.359 9 residues pruned to eliminate duplicates Z: 28 15.264 2.178 0.121 0.413 0.889 0.519 CB 1.482 28 residues pruned to eliminate duplicates Z: 16 7.599 2.255 0.144 0.316 0.667 0.400 CB 1.399 16 residues pruned to eliminate duplicates Z: 18 11.109 2.236 0.176 0.269 0.941 0.235 CB 1.416 18 residues pruned to eliminate duplicates Z: 15 12.713 2.434 0.160 0.334 0.929 0.357 CB 1.555 15 residues pruned to eliminate duplicates Z: 16 13.378 2.337 0.155 0.410 1.000 0.400 CB 1.406 16 residues pruned to eliminate duplicates Z: 15 12.726 2.421 0.149 0.313 1.000 0.357 CB 1.505 15 residues pruned to eliminate duplicates Z: 15 13.288 2.423 0.164 0.340 0.929 0.429 CB 1.615 15 residues pruned to eliminate duplicates Z: 29 15.988 2.207 0.096 0.396 0.964 0.464 CB 1.446 27 residues pruned to eliminate duplicates Z: 7 8.091 1.992 0.309 0.519 1.000 0.667 CA 1.244 7 residues pruned to eliminate duplicates Z: 28 14.123 2.150 0.096 0.436 0.889 0.519 CB 1.386 28 residues pruned to eliminate duplicates Z: 27 15.470 2.208 0.081 0.422 0.962 0.423 CB 1.435 27 residues pruned to eliminate duplicates Z: 26 17.401 2.221 0.109 0.470 1.000 0.480 CB 1.456 26 residues pruned to eliminate duplicates Z: 27 15.897 2.208 0.150 0.433 0.923 0.577 CB 1.427 33 residues pruned to eliminate duplicates Z: 11 7.524 1.918 0.104 0.537 0.800 0.500 CB 1.354 11 residues pruned to eliminate duplicates Z: 10 8.613 1.985 0.160 0.514 1.000 0.667 CB 1.229 10 residues pruned to eliminate duplicates Z: 11 7.391 2.069 0.134 0.350 0.900 0.500 N 1.302 11 residues pruned to eliminate duplicates Z: 12 5.572 2.017 0.171 0.284 0.818 0.455 CB 1.109 12 residues pruned to eliminate duplicates Z: 12 6.492 2.114 0.067 0.285 0.818 0.545 CB 1.352 12 residues pruned to eliminate duplicates Z: 12 7.743 2.099 0.048 0.464 0.909 0.727 CB 1.211 12 residues pruned to eliminate duplicates Z: 13 7.022 2.045 0.052 0.337 0.833 0.667 CB 1.352 13 residues pruned to eliminate duplicates Z: 17 8.328 1.980 0.364 0.452 0.875 0.688 CB 0.925 17 residues pruned to eliminate duplicates Z: 12 6.791 1.913 0.037 0.447 0.818 0.636 N 1.332 12 residues pruned to eliminate duplicates 91 residues left after pruning, divided into chains as follows: A: 10 B: 14 C: 9 D: 10 E: 20 F: 28 CC for partial structure against native data = 15.11 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.772, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.854, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.938, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.929, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.921, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.910, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.901, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.892, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.885, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.878, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 948 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.923 2.149 0.641 0.865 1.000 0.778 CB 1.310 B: 15 18.109 2.232 0.268 0.483 1.000 0.500 CB 1.740 C: 14 15.336 2.228 0.378 0.489 0.769 0.462 CB 1.821 14 residues pruned to eliminate duplicates D: 14 16.133 2.272 0.296 0.592 0.846 0.692 CB 1.645 14 residues pruned to eliminate duplicates E: 11 11.178 1.988 0.346 0.812 0.900 0.900 CB 1.119 11 residues pruned to eliminate duplicates F: 15 14.136 2.247 0.001 0.484 1.000 0.429 N 1.708 15 residues pruned to eliminate duplicates G: 6 13.113 2.277 0.539 0.659 0.800 0.600 CB 1.804 H: 9 10.893 2.034 0.475 0.810 1.000 0.500 CB 0.980 I: 7 4.721 1.823 -0.015 0.558 0.833 0.500 CB 1.218 J: 14 15.328 2.349 -0.006 0.596 1.000 0.615 CB 1.663 14 residues pruned to eliminate duplicates K: 25 13.679 2.137 0.315 0.430 0.875 0.458 CB 1.221 14 residues pruned to eliminate duplicates L: 15 13.372 2.221 0.034 0.520 0.929 0.500 CB 1.642 15 residues pruned to eliminate duplicates M: 9 7.066 2.003 0.220 0.485 0.750 0.375 CB 1.383 N: 15 13.065 2.112 0.334 0.451 0.786 0.500 CB 1.659 15 residues pruned to eliminate duplicates O: 7 8.142 2.336 0.140 0.670 1.000 0.833 CB 1.067 7 residues pruned to eliminate duplicates P: 11 6.264 1.717 0.309 0.639 0.700 0.500 CB 1.106 11 residues pruned to eliminate duplicates Q: 23 11.944 2.090 0.528 0.431 0.773 0.409 CB 1.108 23 residues pruned to eliminate duplicates R: 6 3.703 2.187 0.630 0.702 1.000 0.600 CB 0.386 S: 26 22.986 2.347 0.333 0.485 0.960 0.560 CB 1.555 13 residues pruned to eliminate duplicates T: 11 11.509 2.447 0.012 0.392 1.000 0.500 CB 1.648 11 residues pruned to eliminate duplicates U: 8 6.169 2.148 0.041 0.416 0.714 0.714 CB 1.594 V: 7 11.702 1.989 0.951 0.792 0.667 0.500 CB 1.429 7 residues pruned to eliminate duplicates W: 9 8.908 2.083 0.133 0.631 0.750 0.500 N 1.574 8 residues pruned to eliminate duplicates X: 17 11.084 2.363 0.119 0.309 0.812 0.375 CB 1.594 17 residues pruned to eliminate duplicates Y: 13 12.401 2.293 0.416 0.393 0.833 0.167 CB 1.481 13 residues pruned to eliminate duplicates Z: 8 7.702 2.171 0.195 0.686 0.857 0.714 CB 1.104 9 residues pruned to eliminate duplicates Z: 14 17.186 2.268 0.280 0.441 0.923 0.538 N 1.890 15 residues pruned to eliminate duplicates Z: 6 6.242 2.283 0.124 0.392 0.800 0.600 N 1.524 6 residues pruned to eliminate duplicates Z: 9 12.592 2.161 0.390 0.808 1.000 0.625 CB 1.133 9 residues pruned to eliminate duplicates Z: 19 16.222 2.341 0.218 0.434 0.889 0.500 CB 1.614 19 residues pruned to eliminate duplicates Z: 26 23.448 2.353 0.313 0.497 0.960 0.600 CB 1.586 26 residues pruned to eliminate duplicates Z: 11 17.543 2.061 0.731 0.871 0.900 0.800 CB 1.260 11 residues pruned to eliminate duplicates Z: 10 17.663 2.084 0.646 0.833 1.000 0.889 CB 1.288 10 residues pruned to eliminate duplicates Z: 8 3.628 2.213 0.287 0.316 0.714 0.000 CB 0.826 8 residues pruned to eliminate duplicates Z: 10 6.574 1.953 0.241 0.852 0.889 0.778 CB 0.753 Z: 14 14.771 2.275 0.226 0.501 0.769 0.385 CB 1.908 14 residues pruned to eliminate duplicates Z: 11 4.118 1.923 -0.111 0.392 0.900 0.700 CB 0.949 Z: 41 21.250 2.268 0.295 0.395 0.875 0.475 CB 1.461 41 residues pruned to eliminate duplicates Z: 8 11.252 2.187 0.154 0.770 1.000 0.714 CB 1.326 8 residues pruned to eliminate duplicates Z: 13 14.081 2.140 0.232 0.597 0.917 0.583 CB 1.533 13 residues pruned to eliminate duplicates Z: 8 11.534 2.046 0.573 0.791 1.000 0.571 CB 1.050 Z: 8 5.286 1.497 0.804 0.214 0.857 0.286 O 1.208 Z: 8 6.594 1.788 0.282 0.849 0.857 0.571 CB 0.940 8 residues pruned to eliminate duplicates Z: 25 16.067 2.323 0.134 0.477 0.875 0.542 CB 1.457 25 residues pruned to eliminate duplicates Z: 7 3.685 1.630 0.600 0.311 0.667 0.667 N 1.066 Z: 26 14.699 2.261 0.145 0.395 0.880 0.600 CB 1.443 26 residues pruned to eliminate duplicates Z: 7 6.798 1.937 0.255 0.483 0.833 0.667 CB 1.394 Z: 6 3.486 2.139 -0.228 0.543 0.800 0.800 CB 1.132 Z: 7 2.894 1.506 0.603 0.350 0.667 0.500 CB 0.864 Z: 7 11.108 2.415 0.279 0.735 0.833 0.667 CB 1.426 7 residues pruned to eliminate duplicates Z: 6 4.813 1.335 0.499 0.823 1.000 0.400 N 0.813 6 residues pruned to eliminate duplicates Z: 13 12.907 2.096 0.273 0.571 0.833 0.583 CB 1.565 13 residues pruned to eliminate duplicates Z: 12 9.639 1.865 0.448 0.810 0.909 0.636 CB 0.904 11 residues pruned to eliminate duplicates Z: 15 9.248 2.025 -0.018 0.481 0.857 0.643 CB 1.479 13 residues pruned to eliminate duplicates Z: 7 7.843 1.972 0.295 0.497 1.000 0.667 CB 1.257 Z: 6 3.803 1.667 0.247 0.551 0.800 0.400 CB 0.973 6 residues pruned to eliminate duplicates Z: 7 9.776 2.115 0.138 0.743 1.000 0.667 CB 1.334 Z: 6 4.666 1.540 0.743 0.545 1.000 0.400 CB 0.744 6 residues pruned to eliminate duplicates Z: 19 13.463 2.381 0.136 0.366 0.833 0.500 CB 1.624 19 residues pruned to eliminate duplicates Z: 6 4.115 2.181 -0.176 0.438 0.800 0.800 O 1.364 7 residues pruned to eliminate duplicates Z: 12 3.467 1.663 0.156 0.317 0.727 0.273 CB 0.915 Z: 15 8.799 2.059 0.126 0.313 0.929 0.357 CB 1.343 15 residues pruned to eliminate duplicates Z: 10 8.808 1.942 0.214 0.628 0.889 0.778 CB 1.242 10 residues pruned to eliminate duplicates Z: 10 4.079 1.707 0.301 0.462 0.778 0.444 CB 0.818 Z: 6 5.954 1.785 0.562 0.730 0.800 0.800 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 6.536 1.867 0.406 0.415 1.000 0.400 CB 1.217 6 residues pruned to eliminate duplicates Z: 9 15.709 2.130 0.926 0.866 0.875 0.750 CB 1.133 8 residues pruned to eliminate duplicates Z: 6 3.747 1.740 0.453 0.549 0.800 0.800 CB 0.790 Z: 9 9.566 2.062 0.616 0.832 0.875 0.750 CB 0.871 9 residues pruned to eliminate duplicates Z: 7 5.210 1.724 0.355 0.476 0.833 0.333 N 1.119 8 residues pruned to eliminate duplicates Z: 14 12.248 1.946 0.609 0.571 0.846 0.538 N 1.197 11 residues pruned to eliminate duplicates Z: 11 4.946 1.814 0.439 0.574 0.700 0.600 CB 0.797 11 residues pruned to eliminate duplicates Z: 10 7.203 1.847 0.269 0.817 0.889 0.778 CB 0.875 10 residues pruned to eliminate duplicates Z: 9 17.215 2.128 0.884 0.900 1.000 1.000 CB 1.084 10 residues pruned to eliminate duplicates Z: 15 12.428 2.266 0.378 0.408 0.857 0.357 CB 1.366 15 residues pruned to eliminate duplicates Z: 10 5.757 1.685 0.685 0.611 0.667 0.556 N 0.913 Z: 8 5.494 1.328 0.363 0.635 1.000 0.429 N 1.012 Z: 7 2.257 1.645 -0.162 0.571 0.833 0.500 CB 0.749 Z: 6 2.670 1.968 0.658 0.769 1.000 0.800 CB 0.288 6 residues pruned to eliminate duplicates Z: 7 5.586 2.000 0.781 0.387 0.667 0.500 CB 1.084 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.661 1.566 0.287 0.123 0.667 0.333 CA 1.298 7 residues pruned to eliminate duplicates Z: 14 18.867 2.298 0.286 0.526 0.923 0.462 CB 1.869 15 residues pruned to eliminate duplicates Z: 6 6.593 2.112 0.683 0.306 0.800 0.600 CB 1.286 6 residues pruned to eliminate duplicates Z: 14 13.697 2.258 -0.002 0.468 1.000 0.538 CB 1.741 14 residues pruned to eliminate duplicates Z: 13 15.148 2.319 0.124 0.482 0.917 0.500 CB 1.863 13 residues pruned to eliminate duplicates Z: 15 17.735 2.326 0.109 0.497 1.000 0.357 CB 1.844 15 residues pruned to eliminate duplicates Z: 17 11.914 2.248 0.117 0.484 0.812 0.438 CB 1.484 17 residues pruned to eliminate duplicates Z: 17 12.998 2.123 0.191 0.494 0.875 0.438 CB 1.477 17 residues pruned to eliminate duplicates Z: 14 14.517 2.260 0.100 0.512 0.923 0.538 CB 1.733 14 residues pruned to eliminate duplicates Z: 17 13.342 2.193 0.096 0.445 0.875 0.500 CB 1.679 17 residues pruned to eliminate duplicates Z: 6 3.593 1.999 0.158 0.288 0.600 0.400 N 1.468 6 residues pruned to eliminate duplicates Z: 10 5.321 2.109 0.136 0.232 0.667 0.333 N 1.518 10 residues pruned to eliminate duplicates Z: 10 6.832 2.151 0.320 0.298 0.667 0.444 CB 1.508 10 residues pruned to eliminate duplicates Z: 24 15.845 2.188 0.379 0.433 0.783 0.435 CB 1.499 23 residues pruned to eliminate duplicates Z: 10 12.601 1.942 0.728 0.775 1.000 0.778 CB 0.982 10 residues pruned to eliminate duplicates Z: 9 12.656 2.056 0.804 0.849 1.000 0.750 CB 0.894 9 residues pruned to eliminate duplicates Z: 10 16.545 2.116 0.746 0.823 1.000 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 9 18.461 2.191 0.879 0.855 1.000 1.000 CB 1.171 9 residues pruned to eliminate duplicates Z: 11 17.350 1.992 0.801 0.819 1.000 0.700 CB 1.159 9 residues pruned to eliminate duplicates Z: 9 19.070 2.230 0.810 0.863 1.000 0.875 CB 1.225 9 residues pruned to eliminate duplicates Z: 11 10.487 1.982 0.699 0.686 0.800 0.800 CB 1.038 11 residues pruned to eliminate duplicates Z: 10 13.594 2.147 0.819 0.812 0.889 0.889 CB 0.995 10 residues pruned to eliminate duplicates Z: 13 16.532 2.261 0.565 0.525 0.917 0.500 CB 1.436 14 residues pruned to eliminate duplicates Z: 12 15.376 2.109 0.414 0.685 1.000 0.727 CB 1.313 12 residues pruned to eliminate duplicates Z: 10 13.117 2.178 0.549 0.638 0.889 0.667 CB 1.281 10 residues pruned to eliminate duplicates Z: 12 14.649 2.217 0.418 0.579 0.909 0.636 CB 1.432 12 residues pruned to eliminate duplicates Z: 13 12.212 2.266 0.312 0.544 0.833 0.500 CB 1.363 13 residues pruned to eliminate duplicates Z: 23 14.999 2.180 0.519 0.490 0.864 0.545 CB 1.130 22 residues pruned to eliminate duplicates Z: 10 16.021 2.099 0.860 0.846 0.889 0.667 CB 1.143 10 residues pruned to eliminate duplicates Z: 11 16.763 2.218 0.488 0.718 1.000 0.400 CB 1.318 12 residues pruned to eliminate duplicates Z: 9 17.723 2.143 1.098 0.836 0.875 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 24 15.184 2.104 0.504 0.491 0.826 0.522 CB 1.222 22 residues pruned to eliminate duplicates Z: 13 11.857 2.098 0.746 0.585 0.750 0.500 CB 1.148 17 residues pruned to eliminate duplicates Z: 6 3.951 1.966 0.082 0.259 0.800 0.400 O 1.369 6 1.881 1.891 -0.064 0.517 0.400 0.200 CB 1.169 ? Z: 8 11.876 2.414 0.219 0.362 1.000 0.429 CB 1.771 8 residues pruned to eliminate duplicates Z: 9 8.830 2.487 0.101 0.323 0.875 0.250 CB 1.584 9 residues pruned to eliminate duplicates Z: 23 12.550 2.246 0.190 0.332 0.818 0.318 CB 1.470 23 residues pruned to eliminate duplicates Z: 22 16.641 2.406 0.130 0.426 0.952 0.571 CB 1.515 22 residues pruned to eliminate duplicates Z: 28 11.052 2.295 -0.097 0.350 0.852 0.333 CB 1.417 28 residues pruned to eliminate duplicates Z: 21 11.789 2.396 -0.030 0.414 0.850 0.400 CB 1.459 21 residues pruned to eliminate duplicates Z: 20 16.713 2.361 0.218 0.396 0.947 0.421 CB 1.571 20 residues pruned to eliminate duplicates Z: 28 16.734 2.295 0.071 0.427 0.926 0.407 CB 1.526 28 residues pruned to eliminate duplicates Z: 26 15.026 2.198 0.136 0.450 0.880 0.560 CB 1.440 26 residues pruned to eliminate duplicates Z: 20 13.339 2.394 0.069 0.395 0.895 0.421 CB 1.492 20 residues pruned to eliminate duplicates Z: 21 17.484 2.402 0.144 0.441 0.950 0.450 CB 1.592 21 residues pruned to eliminate duplicates Z: 47 19.680 2.181 0.357 0.351 0.826 0.478 CB 1.395 53 residues pruned to eliminate duplicates Z: 21 13.416 2.379 0.179 0.320 0.800 0.250 CB 1.632 21 residues pruned to eliminate duplicates Z: 49 24.858 2.232 0.434 0.433 0.854 0.417 CB 1.407 54 residues pruned to eliminate duplicates Z: 10 8.641 1.589 0.730 0.602 0.889 0.778 N 1.070 10 residues pruned to eliminate duplicates Z: 25 17.125 2.343 0.181 0.492 0.875 0.542 CB 1.455 25 residues pruned to eliminate duplicates Z: 27 18.510 2.340 0.171 0.421 0.923 0.538 CB 1.559 27 residues pruned to eliminate duplicates Z: 8 11.470 2.180 0.100 0.667 1.000 0.714 CB 1.549 8 residues pruned to eliminate duplicates 91 residues left after pruning, divided into chains as follows: A: 8 B: 23 C: 11 D: 49 CC for partial structure against native data = 16.61 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.782, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.859, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.945, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.934, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.924, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.912, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.903, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.894, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.886, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.879, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 931 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 11.455 2.202 0.140 0.450 0.857 0.571 CB 1.498 B: 9 9.358 2.152 0.295 0.861 0.875 0.750 CB 0.997 C: 13 14.832 2.344 0.184 0.557 0.917 0.583 CB 1.591 15 residues pruned to eliminate duplicates D: 8 7.666 1.950 0.267 0.854 1.000 0.857 CB 0.866 E: 6 22.607 2.247 0.970 0.718 1.000 0.800 CA 1.876 F: 12 12.053 2.493 0.058 0.265 1.000 0.273 CB 1.801 6 residues pruned to eliminate duplicates G: 24 15.021 2.258 0.171 0.429 0.826 0.522 CB 1.543 14 residues pruned to eliminate duplicates H: 10 8.874 2.198 0.225 0.518 0.778 0.444 CB 1.388 I: 15 13.615 2.257 0.100 0.478 0.929 0.429 CB 1.614 15 residues pruned to eliminate duplicates J: 9 8.984 2.165 0.190 0.883 0.875 0.750 CB 1.018 9 residues pruned to eliminate duplicates K: 6 10.913 1.959 0.456 0.774 1.000 0.800 CB 1.343 6 residues pruned to eliminate duplicates L: 6 13.309 2.081 0.763 0.781 0.800 0.800 N 1.584 6 residues pruned to eliminate duplicates 7 1.592 2.002 0.338 0.226 0.667 0.167 CB 0.501 ? M: 34 19.552 2.255 0.417 0.414 0.788 0.364 CB 1.479 22 residues pruned to eliminate duplicates N: 8 6.159 2.031 0.163 0.829 1.000 1.000 CB 0.741 O: 13 16.751 2.357 0.297 0.553 0.917 0.667 CB 1.639 13 residues pruned to eliminate duplicates P: 7 8.398 2.030 0.155 0.636 0.833 0.667 CB 1.545 Q: 14 14.753 2.383 0.314 0.537 0.769 0.692 CB 1.639 14 residues pruned to eliminate duplicates R: 8 6.420 1.893 0.393 0.645 0.714 0.571 CB 1.125 8 residues pruned to eliminate duplicates S: 15 17.454 2.255 0.342 0.547 0.929 0.643 CB 1.586 15 residues pruned to eliminate duplicates T: 8 9.885 2.092 0.399 0.568 0.857 0.714 CB 1.394 7 residues pruned to eliminate duplicates U: 35 22.213 2.286 0.240 0.474 0.912 0.471 CB 1.514 19 residues pruned to eliminate duplicates V: 25 21.790 2.261 0.357 0.492 0.917 0.583 CB 1.595 24 residues pruned to eliminate duplicates W: 9 10.053 1.931 0.505 0.693 0.875 0.500 CB 1.171 8 residues pruned to eliminate duplicates X: 11 8.971 2.075 0.356 0.533 0.800 0.700 CB 1.221 10 residues pruned to eliminate duplicates Y: 50 21.182 2.241 0.304 0.381 0.898 0.510 CB 1.309 51 residues pruned to eliminate duplicates Z: 18 10.246 2.213 0.303 0.425 0.706 0.529 CB 1.320 18 residues pruned to eliminate duplicates Z: 7 11.602 2.143 0.711 0.882 1.000 0.833 CB 0.935 Z: 7 5.200 1.778 0.788 0.365 1.000 0.333 CB 0.772 Z: 6 9.467 2.154 0.078 0.753 1.000 0.600 CB 1.455 6 residues pruned to eliminate duplicates Z: 9 7.097 2.012 0.351 0.502 0.750 0.250 CB 1.228 9 residues pruned to eliminate duplicates 6 1.619 1.579 0.041 0.503 0.600 0.400 CB 0.732 ? Z: 7 6.258 1.792 0.810 0.801 1.000 0.667 CB 0.605 8 residues pruned to eliminate duplicates Z: 29 14.109 2.387 0.083 0.302 0.857 0.393 CB 1.502 29 residues pruned to eliminate duplicates Z: 27 17.459 2.277 0.290 0.435 0.846 0.538 CB 1.473 27 residues pruned to eliminate duplicates Z: 40 19.944 2.301 0.324 0.378 0.821 0.410 CB 1.455 40 residues pruned to eliminate duplicates Z: 10 6.784 1.904 0.149 0.464 0.889 0.556 CB 1.206 8 residues pruned to eliminate duplicates Z: 21 12.435 2.083 0.486 0.391 0.750 0.600 CB 1.344 21 residues pruned to eliminate duplicates Z: 8 6.485 1.949 0.084 0.568 0.857 0.429 CB 1.267 8 residues pruned to eliminate duplicates Z: 12 10.659 1.847 0.199 0.830 1.000 0.727 CB 1.091 7 residues pruned to eliminate duplicates Z: 10 14.066 1.936 0.324 0.832 1.000 0.667 CB 1.373 10 residues pruned to eliminate duplicates Z: 17 7.263 1.799 0.409 0.375 0.875 0.438 CB 0.936 9 residues pruned to eliminate duplicates Z: 10 9.912 1.887 0.322 0.856 1.000 0.556 CB 0.977 9 residues pruned to eliminate duplicates Z: 9 7.059 2.031 0.131 0.838 0.875 0.750 CB 0.928 9 residues pruned to eliminate duplicates Z: 12 10.394 1.929 0.356 0.845 1.000 0.727 CB 0.890 11 residues pruned to eliminate duplicates Z: 11 9.094 1.996 0.293 0.554 0.900 0.600 CB 1.174 11 residues pruned to eliminate duplicates Z: 6 6.815 1.986 0.410 0.443 0.800 0.600 N 1.442 Z: 9 19.488 2.484 0.189 0.702 1.000 0.625 CB 1.939 9 residues pruned to eliminate duplicates Z: 8 4.912 1.972 0.512 0.422 0.714 0.429 CB 0.945 Z: 9 10.297 2.128 0.165 0.710 1.000 0.625 CB 1.214 11 residues pruned to eliminate duplicates Z: 9 4.078 1.872 0.159 0.277 0.625 0.375 N 1.368 Z: 11 16.465 2.041 0.667 0.820 1.000 0.900 CB 1.159 17 residues pruned to eliminate duplicates Z: 6 8.141 1.950 1.251 0.670 0.800 0.600 CB 0.886 6 residues pruned to eliminate duplicates Z: 19 16.424 2.133 0.354 0.540 0.944 0.611 CB 1.365 19 residues pruned to eliminate duplicates Z: 6 5.651 2.180 0.367 0.591 1.000 0.800 CB 0.777 4 residues pruned to eliminate duplicates Z: 27 14.289 2.013 0.404 0.474 0.769 0.462 CB 1.323 27 residues pruned to eliminate duplicates Z: 20 17.834 2.399 0.335 0.392 0.842 0.474 CB 1.700 20 residues pruned to eliminate duplicates Z: 31 20.387 2.277 0.264 0.482 0.900 0.533 CB 1.464 31 residues pruned to eliminate duplicates Z: 8 6.128 1.993 -0.018 0.655 1.000 0.857 CB 1.025 Z: 17 12.894 2.055 0.433 0.334 0.938 0.375 CB 1.401 17 residues pruned to eliminate duplicates 6 1.713 1.639 0.107 0.286 0.600 0.600 CB 0.895 ? Z: 39 17.653 2.273 0.138 0.398 0.895 0.474 CB 1.379 39 residues pruned to eliminate duplicates Z: 9 11.092 2.255 0.221 0.591 0.875 0.625 CB 1.493 9 residues pruned to eliminate duplicates Z: 7 6.747 1.939 0.143 0.487 1.000 0.500 CB 1.259 Z: 7 7.357 2.173 0.067 0.783 1.000 0.667 CB 1.010 7 residues pruned to eliminate duplicates Z: 23 16.990 2.342 0.227 0.414 0.909 0.500 CB 1.516 23 residues pruned to eliminate duplicates Z: 10 17.049 2.136 0.521 0.885 1.000 0.889 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 6.782 1.645 0.387 0.595 1.000 0.889 CB 0.905 10 residues pruned to eliminate duplicates Z: 9 4.618 1.569 0.526 0.442 0.750 0.500 CB 0.965 Z: 12 8.314 2.169 0.403 0.320 0.636 0.455 CB 1.578 12 residues pruned to eliminate duplicates Z: 8 5.905 1.868 0.316 0.412 0.714 0.429 CB 1.394 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.381 1.640 0.725 0.459 1.000 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 10 9.658 2.169 0.466 0.589 0.778 0.556 CB 1.195 10 residues pruned to eliminate duplicates Z: 6 3.894 1.547 0.585 0.217 1.000 0.400 N 0.990 6 residues pruned to eliminate duplicates Z: 15 13.998 2.311 0.178 0.484 0.857 0.571 CB 1.631 15 residues pruned to eliminate duplicates Z: 17 12.304 2.182 0.286 0.464 0.812 0.562 CB 1.399 17 residues pruned to eliminate duplicates Z: 14 14.223 2.268 0.213 0.481 0.923 0.462 CB 1.584 14 residues pruned to eliminate duplicates Z: 15 11.677 2.272 0.146 0.414 0.786 0.429 CB 1.669 15 residues pruned to eliminate duplicates Z: 14 16.283 2.350 0.424 0.546 0.769 0.615 CB 1.677 14 residues pruned to eliminate duplicates Z: 6 4.637 2.054 0.000 0.439 0.800 0.000 CB 1.344 6 residues pruned to eliminate duplicates Z: 6 4.897 2.337 0.086 0.478 0.600 0.600 CB 1.470 6 residues pruned to eliminate duplicates Z: 6 6.299 1.890 0.389 0.256 1.000 0.200 CB 1.420 6 residues pruned to eliminate duplicates Z: 10 6.526 2.078 0.288 0.333 0.667 0.333 CB 1.463 10 residues pruned to eliminate duplicates Z: 9 13.549 2.027 0.521 0.899 1.000 1.000 CB 1.111 9 residues pruned to eliminate duplicates Z: 11 14.042 1.963 0.785 0.783 0.900 0.700 CB 1.097 11 residues pruned to eliminate duplicates Z: 8 16.429 2.082 0.826 0.877 1.000 1.000 CB 1.185 7 residues pruned to eliminate duplicates Z: 12 15.473 1.963 0.652 0.812 1.000 0.727 CB 1.096 12 residues pruned to eliminate duplicates Z: 11 11.982 2.004 0.534 0.773 0.900 0.700 CB 1.076 11 residues pruned to eliminate duplicates Z: 10 18.611 2.122 0.759 0.863 1.000 0.889 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 13.968 2.010 0.599 0.772 1.000 0.600 CB 1.081 11 residues pruned to eliminate duplicates Z: 12 11.819 1.910 0.822 0.762 0.909 0.727 CB 0.893 12 residues pruned to eliminate duplicates Z: 13 16.142 1.939 0.775 0.807 1.000 0.667 CB 1.036 12 residues pruned to eliminate duplicates Z: 6 4.615 1.636 0.483 0.199 1.000 0.400 N 1.217 6 residues pruned to eliminate duplicates Z: 14 15.095 1.951 0.521 0.679 0.923 0.615 CB 1.296 14 residues pruned to eliminate duplicates Z: 11 10.255 1.997 0.452 0.697 0.900 0.900 CB 1.038 11 residues pruned to eliminate duplicates Z: 13 10.428 2.207 0.446 0.503 0.833 0.417 CB 1.129 13 residues pruned to eliminate duplicates Z: 13 12.477 2.101 0.412 0.569 0.833 0.500 N 1.363 13 residues pruned to eliminate duplicates Z: 12 12.155 2.120 0.579 0.573 0.818 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 13 10.140 2.091 0.599 0.504 0.833 0.667 CB 1.047 13 residues pruned to eliminate duplicates Z: 12 7.561 2.052 0.326 0.531 0.636 0.364 N 1.277 12 residues pruned to eliminate duplicates Z: 23 15.085 2.139 0.527 0.460 0.773 0.364 CB 1.327 23 residues pruned to eliminate duplicates Z: 15 11.940 1.950 1.024 0.488 0.714 0.286 CB 1.146 15 residues pruned to eliminate duplicates Z: 14 9.150 2.126 0.604 0.395 0.692 0.385 CB 1.201 14 residues pruned to eliminate duplicates Z: 22 9.239 2.074 0.361 0.368 0.667 0.429 CB 1.235 22 residues pruned to eliminate duplicates Z: 40 21.114 2.236 0.488 0.380 0.846 0.385 CB 1.364 40 residues pruned to eliminate duplicates Z: 24 14.336 2.205 0.471 0.430 0.783 0.522 CB 1.266 24 residues pruned to eliminate duplicates Z: 12 5.994 2.096 0.233 0.352 0.818 0.455 CB 1.003 12 residues pruned to eliminate duplicates Z: 28 13.178 2.289 0.243 0.319 0.815 0.333 CB 1.335 28 residues pruned to eliminate duplicates Z: 11 10.655 2.239 0.600 0.434 0.700 0.500 CB 1.439 11 residues pruned to eliminate duplicates Z: 11 7.726 2.242 0.352 0.428 0.700 0.300 CB 1.241 11 residues pruned to eliminate duplicates Z: 13 8.417 2.136 0.410 0.407 0.750 0.333 CB 1.186 13 residues pruned to eliminate duplicates Z: 16 7.051 2.132 0.347 0.324 0.667 0.333 CB 1.154 16 residues pruned to eliminate duplicates Z: 41 19.450 2.287 0.303 0.393 0.850 0.500 CB 1.360 41 residues pruned to eliminate duplicates Z: 32 13.469 2.239 0.267 0.276 0.742 0.355 CB 1.481 32 residues pruned to eliminate duplicates Z: 39 17.875 2.153 0.435 0.323 0.842 0.368 CB 1.354 39 residues pruned to eliminate duplicates Z: 43 19.737 2.219 0.332 0.411 0.810 0.429 CB 1.397 43 residues pruned to eliminate duplicates Z: 34 17.436 2.264 0.347 0.369 0.848 0.424 CB 1.349 34 residues pruned to eliminate duplicates Z: 51 26.187 2.225 0.479 0.423 0.840 0.520 CB 1.452 51 residues pruned to eliminate duplicates Z: 41 23.111 2.299 0.325 0.426 0.900 0.450 CB 1.440 41 residues pruned to eliminate duplicates Z: 50 22.823 2.212 0.327 0.419 0.857 0.490 CB 1.410 50 residues pruned to eliminate duplicates Z: 39 19.016 2.216 0.367 0.404 0.842 0.447 CB 1.338 39 residues pruned to eliminate duplicates Z: 25 18.474 2.337 0.227 0.430 0.917 0.500 CB 1.543 25 residues pruned to eliminate duplicates Z: 27 16.399 2.356 0.081 0.363 0.923 0.385 CB 1.584 27 residues pruned to eliminate duplicates Z: 27 18.484 2.332 0.168 0.428 0.962 0.462 CB 1.491 27 residues pruned to eliminate duplicates Z: 25 23.884 2.397 0.301 0.495 0.958 0.500 CB 1.639 25 residues pruned to eliminate duplicates Z: 49 19.820 2.236 0.306 0.366 0.792 0.562 CB 1.428 49 residues pruned to eliminate duplicates Z: 49 21.854 2.288 0.234 0.450 0.854 0.521 CB 1.376 49 residues pruned to eliminate duplicates Z: 40 19.250 2.270 0.170 0.394 0.872 0.487 CB 1.489 40 residues pruned to eliminate duplicates Z: 41 17.443 2.268 0.185 0.381 0.825 0.500 CB 1.412 41 residues pruned to eliminate duplicates Z: 49 24.077 2.298 0.328 0.442 0.854 0.542 CB 1.415 49 residues pruned to eliminate duplicates Z: 27 18.717 2.294 0.207 0.452 0.885 0.500 CB 1.574 27 residues pruned to eliminate duplicates Z: 26 21.413 2.368 0.261 0.460 0.920 0.600 CB 1.624 26 residues pruned to eliminate duplicates Z: 25 20.993 2.395 0.274 0.500 0.917 0.458 CB 1.531 25 residues pruned to eliminate duplicates Z: 26 20.585 2.380 0.198 0.471 0.920 0.600 CB 1.616 26 residues pruned to eliminate duplicates Z: 51 22.444 2.248 0.287 0.431 0.860 0.540 CB 1.370 51 residues pruned to eliminate duplicates Z: 38 19.299 2.289 0.190 0.416 0.838 0.486 CB 1.517 38 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 23 D: 13 E: 51 CC for partial structure against native data = 16.02 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.751, Connect. = 0.781 for dens.mod. cycle 1 = 0.300, Contrast = 0.829, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.915, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.907, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.901, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.892, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.886, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.879, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.875, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.870, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 959 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 13.483 2.323 0.125 0.456 0.773 0.500 CB 1.489 B: 15 12.477 2.251 0.116 0.475 0.857 0.571 CB 1.587 14 residues pruned to eliminate duplicates C: 12 8.768 2.051 -0.017 0.513 1.000 0.455 CB 1.295 12 residues pruned to eliminate duplicates D: 38 16.553 2.213 0.230 0.364 0.865 0.486 CB 1.338 E: 10 6.850 2.026 0.294 0.753 0.667 0.556 CB 1.042 10 residues pruned to eliminate duplicates F: 9 12.097 2.064 0.424 0.815 1.000 0.750 CB 1.106 9 residues pruned to eliminate duplicates G: 10 6.210 1.999 0.293 0.870 0.778 0.667 CB 0.751 10 residues pruned to eliminate duplicates H: 14 11.587 1.927 0.153 0.843 1.000 0.692 CB 1.077 I: 7 5.066 1.678 0.524 0.245 0.833 0.500 CB 1.303 J: 13 8.423 2.332 0.144 0.314 0.750 0.333 CB 1.493 13 residues pruned to eliminate duplicates K: 6 5.093 2.109 0.039 0.587 0.800 0.600 CB 1.195 L: 9 13.188 2.323 0.478 0.599 0.875 0.500 CB 1.413 M: 11 11.412 2.006 0.424 0.841 1.000 0.800 CB 0.942 N: 7 13.627 1.915 0.525 0.699 1.000 0.667 CB 1.588 7 residues pruned to eliminate duplicates O: 9 3.857 1.645 0.456 0.219 0.625 0.250 CB 1.266 P: 12 16.551 2.051 0.600 0.874 1.000 0.818 CB 1.107 11 residues pruned to eliminate duplicates Q: 31 16.024 2.293 0.162 0.378 0.867 0.533 CB 1.443 21 residues pruned to eliminate duplicates R: 14 10.232 2.255 -0.052 0.411 0.923 0.615 CB 1.578 15 residues pruned to eliminate duplicates S: 15 12.873 2.191 0.405 0.496 0.786 0.500 CB 1.428 15 residues pruned to eliminate duplicates T: 9 9.628 1.967 0.396 0.820 1.000 0.875 CB 0.940 9 residues pruned to eliminate duplicates U: 28 17.940 2.350 0.200 0.371 0.926 0.333 CB 1.518 32 residues pruned to eliminate duplicates V: 25 19.064 2.341 0.210 0.481 0.875 0.500 CB 1.600 25 residues pruned to eliminate duplicates W: 8 4.477 2.194 -0.207 0.641 0.857 0.714 CB 0.994 8 residues pruned to eliminate duplicates X: 6 3.587 1.901 0.015 0.788 0.800 0.600 CB 0.807 6 residues pruned to eliminate duplicates Y: 15 14.708 2.298 0.249 0.528 0.857 0.643 CB 1.553 15 residues pruned to eliminate duplicates Z: 14 14.143 2.364 0.107 0.596 0.769 0.615 CB 1.778 14 residues pruned to eliminate duplicates Z: 6 9.994 1.755 0.504 0.670 1.000 0.800 O 1.448 6 residues pruned to eliminate duplicates Z: 24 17.386 2.118 0.505 0.447 0.870 0.478 CB 1.381 23 residues pruned to eliminate duplicates Z: 10 3.091 1.944 0.681 0.230 0.556 0.222 CB 0.778 Z: 13 10.270 1.951 0.296 0.821 0.917 0.583 CB 0.968 13 residues pruned to eliminate duplicates Z: 11 10.334 2.137 0.432 0.516 0.800 0.600 CB 1.314 9 residues pruned to eliminate duplicates Z: 11 15.418 2.059 0.810 0.869 0.900 0.800 CB 1.062 12 residues pruned to eliminate duplicates Z: 7 11.101 2.184 0.366 0.823 1.000 0.833 CB 1.149 6 residues pruned to eliminate duplicates Z: 26 22.463 2.341 0.319 0.474 0.960 0.440 CB 1.556 26 residues pruned to eliminate duplicates Z: 14 14.201 2.293 0.315 0.527 0.846 0.615 CB 1.502 14 residues pruned to eliminate duplicates Z: 6 5.305 1.906 0.354 0.547 1.000 0.600 CB 0.878 5 residues pruned to eliminate duplicates Z: 7 5.186 1.709 0.402 0.448 0.833 0.500 N 1.118 Z: 10 10.094 1.888 0.705 0.868 0.889 0.778 CB 0.860 Z: 8 5.037 1.881 0.198 0.390 0.714 0.429 CB 1.328 Z: 7 2.765 1.618 0.344 0.326 0.667 0.333 CB 0.943 4 residues pruned to eliminate duplicates Z: 6 7.500 2.251 0.100 0.469 0.800 0.800 CB 1.748 9 residues pruned to eliminate duplicates Z: 9 11.132 2.051 0.350 0.667 1.000 0.625 CB 1.218 9 residues pruned to eliminate duplicates Z: 10 7.251 2.082 0.209 0.440 0.778 0.444 CB 1.314 10 residues pruned to eliminate duplicates Z: 17 8.535 1.833 0.374 0.387 0.750 0.562 CB 1.273 17 residues pruned to eliminate duplicates Z: 38 16.533 2.234 0.237 0.322 0.919 0.432 CB 1.302 38 residues pruned to eliminate duplicates Z: 25 20.556 2.326 0.234 0.493 0.917 0.458 CB 1.605 25 residues pruned to eliminate duplicates Z: 24 12.048 2.128 0.271 0.286 0.826 0.304 CB 1.431 24 residues pruned to eliminate duplicates Z: 14 8.421 1.978 0.074 0.532 0.769 0.462 CB 1.385 14 residues pruned to eliminate duplicates Z: 6 2.541 1.839 0.570 0.386 0.600 0.400 CB 0.740 Z: 7 3.601 1.723 0.351 0.299 0.667 0.333 CB 1.186 Z: 14 5.354 1.829 0.046 0.467 0.846 0.615 CB 0.949 11 residues pruned to eliminate duplicates Z: 14 6.875 1.855 0.119 0.515 0.846 0.385 CB 1.070 14 residues pruned to eliminate duplicates Z: 13 15.500 2.384 0.415 0.596 0.750 0.667 CB 1.614 13 residues pruned to eliminate duplicates Z: 7 5.367 1.772 0.431 0.425 1.000 0.500 CB 0.934 Z: 16 14.280 2.190 0.325 0.556 0.800 0.667 CB 1.503 16 residues pruned to eliminate duplicates 8 1.835 1.744 0.093 0.245 0.714 0.286 CB 0.683 ? Z: 8 4.987 2.070 0.043 0.552 0.857 0.429 CB 0.968 Z: 9 10.458 1.831 0.549 0.569 0.875 0.625 N 1.394 9 residues pruned to eliminate duplicates Z: 8 4.639 1.621 0.393 0.480 0.714 0.429 CB 1.109 4 residues pruned to eliminate duplicates Z: 8 3.458 1.734 0.305 0.374 0.714 0.429 CB 0.925 Z: 9 6.313 2.028 0.296 0.812 0.875 0.625 CB 0.740 9 residues pruned to eliminate duplicates Z: 20 16.863 2.306 0.382 0.382 0.947 0.368 CB 1.453 20 residues pruned to eliminate duplicates Z: 6 2.940 1.832 0.073 0.347 0.600 0.600 CB 1.315 Z: 10 15.610 2.357 0.059 0.641 1.000 0.667 CB 1.828 10 residues pruned to eliminate duplicates Z: 15 6.063 1.977 0.431 0.342 0.714 0.357 CB 0.953 15 residues pruned to eliminate duplicates Z: 9 5.508 1.893 0.347 0.345 0.750 0.375 CB 1.205 Z: 13 13.782 2.013 0.476 0.851 1.000 0.917 CB 0.990 13 residues pruned to eliminate duplicates Z: 7 6.729 1.934 0.094 0.591 0.833 0.833 CB 1.429 Z: 6 10.074 1.892 0.609 0.642 1.000 0.800 CB 1.296 Z: 7 2.934 1.676 0.309 0.234 0.667 0.500 N 1.116 Z: 10 7.922 1.903 0.459 0.371 0.778 0.556 N 1.404 12 residues pruned to eliminate duplicates Z: 8 11.387 2.084 0.342 0.682 0.857 0.714 N 1.519 8 residues pruned to eliminate duplicates Z: 56 22.602 2.104 0.391 0.414 0.818 0.473 CB 1.393 61 residues pruned to eliminate duplicates Z: 10 12.758 2.245 0.330 0.456 1.000 0.778 CB 1.490 10 residues pruned to eliminate duplicates Z: 9 7.496 1.672 0.428 0.442 0.875 0.625 N 1.346 9 residues pruned to eliminate duplicates Z: 38 15.569 2.274 0.115 0.396 0.784 0.486 CB 1.437 38 residues pruned to eliminate duplicates Z: 8 5.787 1.942 -0.012 0.425 1.000 0.714 CB 1.232 6 residues pruned to eliminate duplicates Z: 7 3.706 1.917 0.356 0.338 0.667 0.333 CB 1.041 6 residues pruned to eliminate duplicates Z: 6 2.115 1.616 0.321 0.278 0.600 0.200 N 0.950 Z: 24 15.563 2.178 0.131 0.453 0.913 0.609 CB 1.514 24 residues pruned to eliminate duplicates Z: 16 12.993 2.063 0.365 0.498 0.867 0.467 CB 1.377 16 residues pruned to eliminate duplicates Z: 17 6.181 1.866 0.173 0.335 0.688 0.312 CB 1.230 17 residues pruned to eliminate duplicates Z: 10 10.164 1.997 0.220 0.673 0.889 0.667 CB 1.334 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 7.297 2.052 0.319 0.340 0.917 0.500 CB 1.011 24 residues pruned to eliminate duplicates Z: 9 4.400 1.788 0.824 0.312 0.625 0.375 CB 0.940 6 1.784 1.222 0.358 0.282 0.600 0.400 N 1.024 ? Z: 7 3.153 1.468 0.278 0.442 1.000 0.333 CB 0.728 7 residues pruned to eliminate duplicates Z: 16 7.084 1.892 0.328 0.369 0.733 0.467 CB 1.143 16 residues pruned to eliminate duplicates Z: 6 4.452 1.861 0.278 0.469 0.800 0.800 CB 1.079 6 residues pruned to eliminate duplicates Z: 14 15.715 2.301 0.302 0.540 0.923 0.615 CB 1.515 13 residues pruned to eliminate duplicates Z: 11 13.038 2.074 0.435 0.885 1.000 0.900 CB 1.000 11 residues pruned to eliminate duplicates Z: 9 17.288 2.187 0.523 0.904 1.000 0.875 CB 1.307 9 residues pruned to eliminate duplicates Z: 12 10.682 1.962 0.549 0.581 0.909 0.455 CB 1.078 12 residues pruned to eliminate duplicates Z: 10 15.265 2.087 0.779 0.897 1.000 0.889 CB 0.981 10 residues pruned to eliminate duplicates Z: 10 13.687 2.086 0.613 0.778 1.000 1.000 CB 1.061 10 residues pruned to eliminate duplicates Z: 18 13.491 2.054 0.817 0.676 0.882 0.765 CB 0.845 11 residues pruned to eliminate duplicates Z: 11 19.356 2.088 0.913 0.847 1.000 0.600 CB 1.138 11 residues pruned to eliminate duplicates Z: 14 12.620 2.001 0.694 0.684 0.846 0.692 CB 1.031 14 residues pruned to eliminate duplicates Z: 12 17.067 2.081 0.729 0.865 1.000 0.818 CB 1.047 12 residues pruned to eliminate duplicates Z: 10 15.302 2.098 0.719 0.898 1.000 0.889 CB 1.012 10 residues pruned to eliminate duplicates Z: 12 17.275 2.052 0.664 0.786 1.000 0.818 CB 1.186 18 residues pruned to eliminate duplicates Z: 7 5.444 1.521 0.319 0.667 0.833 0.833 CB 1.139 7 residues pruned to eliminate duplicates Z: 13 14.766 2.159 0.578 0.554 0.917 0.583 CB 1.296 14 residues pruned to eliminate duplicates Z: 12 11.058 2.113 0.424 0.681 0.818 0.636 CB 1.146 12 residues pruned to eliminate duplicates Z: 28 14.652 2.112 0.478 0.473 0.852 0.556 CB 1.089 28 residues pruned to eliminate duplicates Z: 12 14.280 2.170 0.486 0.593 0.818 0.636 CB 1.492 12 residues pruned to eliminate duplicates Z: 52 23.700 2.247 0.337 0.427 0.882 0.412 CB 1.350 52 residues pruned to eliminate duplicates Z: 11 10.392 1.939 0.862 0.824 0.700 0.600 CB 0.981 11 residues pruned to eliminate duplicates Z: 22 10.720 1.950 0.427 0.406 0.762 0.381 CB 1.217 22 residues pruned to eliminate duplicates Z: 20 15.083 2.116 0.564 0.439 0.789 0.421 CB 1.410 20 residues pruned to eliminate duplicates Z: 19 13.770 2.207 0.492 0.563 0.778 0.556 CB 1.192 19 residues pruned to eliminate duplicates Z: 25 14.557 2.100 0.491 0.447 0.708 0.542 CB 1.414 25 residues pruned to eliminate duplicates Z: 24 15.933 2.138 0.613 0.474 0.739 0.522 CB 1.338 24 residues pruned to eliminate duplicates Z: 6 3.691 1.982 0.188 0.291 0.600 0.200 CB 1.476 6 residues pruned to eliminate duplicates Z: 11 10.661 2.166 0.606 0.432 0.800 0.500 CB 1.300 11 residues pruned to eliminate duplicates Z: 39 21.692 2.270 0.261 0.433 0.895 0.447 CB 1.473 39 residues pruned to eliminate duplicates Z: 11 8.020 2.123 0.379 0.396 0.800 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 24 16.451 2.144 0.498 0.497 0.826 0.565 CB 1.297 24 residues pruned to eliminate duplicates Z: 51 21.269 2.207 0.349 0.397 0.880 0.520 CB 1.280 51 residues pruned to eliminate duplicates Z: 23 14.036 2.148 0.399 0.486 0.864 0.636 CB 1.170 23 residues pruned to eliminate duplicates Z: 14 8.577 2.162 0.349 0.454 0.846 0.615 CB 1.010 14 residues pruned to eliminate duplicates Z: 37 20.392 2.221 0.419 0.399 0.833 0.417 CB 1.440 37 residues pruned to eliminate duplicates Z: 51 20.969 2.186 0.218 0.426 0.900 0.500 CB 1.336 51 residues pruned to eliminate duplicates Z: 51 24.425 2.256 0.303 0.406 0.880 0.500 CB 1.474 51 residues pruned to eliminate duplicates Z: 43 22.647 2.234 0.332 0.383 0.905 0.405 CB 1.470 43 residues pruned to eliminate duplicates Z: 39 22.529 2.273 0.298 0.456 0.895 0.553 CB 1.448 39 residues pruned to eliminate duplicates Z: 8 7.910 2.327 0.401 0.412 0.714 0.286 CB 1.408 8 residues pruned to eliminate duplicates Z: 52 19.908 2.205 0.201 0.408 0.902 0.490 CB 1.285 52 residues pruned to eliminate duplicates Z: 25 19.048 2.373 0.232 0.449 0.917 0.417 CB 1.529 25 residues pruned to eliminate duplicates Z: 25 17.345 2.365 0.139 0.368 0.958 0.458 CB 1.580 25 residues pruned to eliminate duplicates Z: 41 17.566 2.255 0.218 0.357 0.800 0.425 CB 1.475 41 residues pruned to eliminate duplicates Z: 51 21.735 2.253 0.275 0.420 0.880 0.500 CB 1.322 51 residues pruned to eliminate duplicates Z: 24 19.065 2.387 0.229 0.433 0.913 0.522 CB 1.590 24 residues pruned to eliminate duplicates Z: 50 22.000 2.244 0.238 0.421 0.878 0.510 CB 1.400 50 residues pruned to eliminate duplicates Z: 28 19.464 2.363 0.224 0.419 0.889 0.481 CB 1.585 28 residues pruned to eliminate duplicates Z: 39 20.686 2.277 0.270 0.415 0.895 0.474 CB 1.419 39 residues pruned to eliminate duplicates Z: 6 5.769 1.940 0.551 0.504 0.600 0.200 CB 1.423 6 residues pruned to eliminate duplicates Z: 26 16.925 2.329 0.104 0.419 0.920 0.520 CB 1.556 26 residues pruned to eliminate duplicates Z: 51 24.368 2.244 0.428 0.423 0.840 0.460 CB 1.387 51 residues pruned to eliminate duplicates Z: 53 21.886 2.207 0.244 0.400 0.904 0.577 CB 1.359 53 residues pruned to eliminate duplicates Z: 25 17.408 2.366 0.200 0.451 0.875 0.333 CB 1.505 25 residues pruned to eliminate duplicates Z: 47 24.205 2.276 0.245 0.437 0.935 0.630 CB 1.438 47 residues pruned to eliminate duplicates Z: 42 18.885 2.278 0.216 0.374 0.854 0.415 CB 1.427 42 residues pruned to eliminate duplicates Z: 27 16.881 2.322 0.223 0.416 0.846 0.423 CB 1.505 27 residues pruned to eliminate duplicates Z: 53 20.468 2.216 0.220 0.423 0.846 0.500 CB 1.343 53 residues pruned to eliminate duplicates Z: 29 17.165 2.313 0.092 0.401 0.929 0.500 CB 1.536 29 residues pruned to eliminate duplicates Z: 44 21.058 2.222 0.261 0.393 0.884 0.488 CB 1.452 44 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 7 B: 13 C: 22 D: 13 E: 51 CC for partial structure against native data = 16.83 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.777, Connect. = 0.780 for dens.mod. cycle 1 = 0.300, Contrast = 0.863, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.947, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.934, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.922, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.910, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.900, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.891, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.884, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.877, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 950 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 14.416 2.257 0.265 0.562 0.846 0.615 CB 1.558 B: 17 12.919 2.135 0.245 0.430 0.875 0.438 CB 1.493 15 residues pruned to eliminate duplicates C: 10 11.235 1.982 0.356 0.681 0.889 0.778 CB 1.327 D: 8 4.972 1.843 0.253 0.568 1.000 0.714 CB 0.762 E: 6 11.406 2.048 0.559 0.610 0.800 0.800 O 1.799 F: 26 18.486 2.284 0.231 0.450 0.920 0.520 CB 1.504 G: 27 21.467 2.328 0.202 0.418 1.000 0.462 CB 1.639 32 residues pruned to eliminate duplicates H: 27 17.813 2.245 0.349 0.398 0.846 0.538 CB 1.518 27 residues pruned to eliminate duplicates I: 14 9.530 1.997 0.284 0.424 0.846 0.462 CB 1.319 J: 6 8.076 2.276 -0.308 0.830 1.000 1.000 CB 1.724 K: 10 12.349 2.413 0.198 0.351 1.000 0.333 CB 1.673 10 residues pruned to eliminate duplicates L: 10 9.159 1.909 0.807 0.757 0.667 0.444 CB 1.056 10 residues pruned to eliminate duplicates M: 25 13.163 2.140 0.406 0.454 0.833 0.667 CB 1.122 10 residues pruned to eliminate duplicates N: 19 5.879 1.871 0.306 0.237 0.722 0.333 CB 1.066 19 residues pruned to eliminate duplicates O: 11 4.824 2.127 0.244 0.420 0.800 0.600 CB 0.784 11 residues pruned to eliminate duplicates P: 9 9.440 2.109 0.206 0.649 1.000 0.500 CB 1.143 9 residues pruned to eliminate duplicates Q: 8 5.397 2.158 0.347 0.362 0.714 0.571 CB 1.140 R: 10 2.898 1.872 0.308 0.331 0.556 0.333 CB 0.854 10 residues pruned to eliminate duplicates S: 18 11.240 1.871 0.671 0.494 0.824 0.471 CB 1.065 17 residues pruned to eliminate duplicates T: 47 18.350 2.241 0.210 0.388 0.826 0.543 CB 1.360 49 residues pruned to eliminate duplicates U: 6 2.124 1.429 0.139 0.650 0.800 0.400 O 0.634 6 residues pruned to eliminate duplicates V: 10 7.877 1.924 0.297 0.919 1.000 1.000 CB 0.742 W: 17 7.158 1.983 0.413 0.309 0.750 0.500 CB 1.053 12 residues pruned to eliminate duplicates X: 12 4.997 2.013 -0.171 0.501 0.818 0.364 CB 1.103 Y: 52 19.185 2.193 0.203 0.405 0.863 0.451 CB 1.304 52 residues pruned to eliminate duplicates Z: 15 10.737 2.188 0.056 0.452 0.929 0.500 CB 1.405 15 residues pruned to eliminate duplicates Z: 9 7.062 1.987 0.782 0.882 0.750 0.500 CB 0.681 Z: 7 2.539 1.803 0.341 0.467 1.000 0.500 CB 0.443 Z: 6 12.347 2.406 0.144 0.781 1.000 1.000 CB 1.566 6 residues pruned to eliminate duplicates Z: 6 7.499 1.892 0.088 0.686 1.000 0.600 CB 1.373 6 residues pruned to eliminate duplicates Z: 8 7.222 1.818 0.457 0.473 0.857 0.571 CB 1.235 6 1.951 1.730 -0.094 0.405 0.600 0.400 CB 1.025 ? Z: 7 15.055 2.100 0.606 0.856 1.000 0.833 CB 1.344 Z: 36 14.398 2.026 0.473 0.320 0.800 0.486 CB 1.242 35 residues pruned to eliminate duplicates Z: 6 6.762 2.052 0.497 0.879 1.000 1.000 CB 0.714 Z: 19 14.753 2.107 0.444 0.493 0.833 0.500 CB 1.382 19 residues pruned to eliminate duplicates Z: 6 3.501 1.673 0.121 0.712 1.000 0.600 CB 0.689 Z: 6 6.714 2.014 0.134 0.741 1.000 1.000 CB 1.059 7 residues pruned to eliminate duplicates Z: 14 2.755 1.520 0.610 0.244 0.538 0.154 CB 0.779 10 residues pruned to eliminate duplicates Z: 9 12.861 2.214 0.450 0.690 1.000 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 10 11.417 1.941 0.366 0.867 1.000 0.778 CB 1.050 10 residues pruned to eliminate duplicates Z: 7 6.609 1.791 0.559 0.666 0.833 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 10 10.927 1.945 0.507 0.761 0.778 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 7 4.045 1.918 0.206 0.335 0.833 0.500 CB 1.025 Z: 25 14.337 2.059 0.457 0.480 0.875 0.542 CB 1.138 25 residues pruned to eliminate duplicates Z: 12 7.535 2.052 0.351 0.485 0.818 0.636 CB 1.017 12 residues pruned to eliminate duplicates Z: 10 7.950 2.004 -0.010 0.640 0.889 0.778 CB 1.319 10 residues pruned to eliminate duplicates Z: 7 8.922 2.001 0.175 0.863 1.000 1.000 CB 1.137 7 residues pruned to eliminate duplicates Z: 15 9.239 1.836 0.411 0.489 0.857 0.357 CB 1.125 14 residues pruned to eliminate duplicates Z: 6 2.438 1.227 0.429 0.434 1.000 0.600 N 0.666 Z: 19 15.074 2.373 0.172 0.351 0.889 0.500 CB 1.688 19 residues pruned to eliminate duplicates Z: 7 2.582 1.505 0.254 0.310 0.833 0.667 CB 0.827 Z: 11 9.302 1.723 0.463 0.611 1.000 0.600 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 7.508 2.050 0.728 0.471 0.800 0.800 CB 1.220 6 residues pruned to eliminate duplicates Z: 8 6.507 1.983 0.400 0.326 0.714 0.429 CB 1.500 7 residues pruned to eliminate duplicates 6 1.276 1.375 0.579 0.360 0.400 0.400 N 0.763 ? Z: 7 7.704 1.629 0.414 0.836 1.000 1.000 CB 1.022 11 residues pruned to eliminate duplicates Z: 10 4.968 1.876 -0.035 0.357 0.889 0.444 CB 1.201 Z: 11 8.182 1.793 0.645 0.492 0.800 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 15 10.787 2.162 0.151 0.486 0.857 0.571 CB 1.370 14 residues pruned to eliminate duplicates Z: 6 4.462 1.628 0.379 0.717 1.000 0.400 CB 0.730 6 residues pruned to eliminate duplicates Z: 12 13.898 1.923 0.648 0.822 1.000 0.727 CB 1.000 10 residues pruned to eliminate duplicates Z: 23 7.214 1.955 0.176 0.352 0.773 0.500 CB 1.017 23 residues pruned to eliminate duplicates Z: 19 10.211 2.040 0.293 0.399 0.833 0.667 CB 1.218 19 residues pruned to eliminate duplicates Z: 11 7.539 1.735 0.499 0.545 0.900 0.500 CB 0.975 8 residues pruned to eliminate duplicates Z: 8 10.343 1.804 1.115 0.856 0.857 0.857 CB 0.881 8 residues pruned to eliminate duplicates Z: 7 3.181 1.587 0.422 0.394 0.500 0.167 C 1.288 Z: 15 6.137 1.855 0.260 0.370 0.714 0.500 CB 1.129 15 residues pruned to eliminate duplicates Z: 15 15.449 2.188 0.340 0.606 0.857 0.714 CB 1.487 17 residues pruned to eliminate duplicates Z: 8 4.734 1.940 0.382 0.814 1.000 0.571 CB 0.508 Z: 19 4.939 1.670 0.347 0.246 0.611 0.389 N 1.135 8 residues pruned to eliminate duplicates Z: 6 10.340 2.148 0.515 0.874 1.000 0.800 CB 1.034 6 residues pruned to eliminate duplicates Z: 9 9.573 1.849 0.525 0.834 0.875 0.625 CB 1.028 9 residues pruned to eliminate duplicates Z: 26 14.339 2.143 0.350 0.505 0.880 0.680 CB 1.121 26 residues pruned to eliminate duplicates Z: 6 3.248 1.871 0.630 0.232 0.600 0.400 CB 1.085 6 residues pruned to eliminate duplicates 6 1.603 1.175 0.744 0.709 0.600 0.400 N 0.482 ? Z: 18 8.994 2.003 0.367 0.296 0.824 0.294 CB 1.215 18 residues pruned to eliminate duplicates Z: 7 2.717 1.895 -0.069 0.352 0.833 0.667 O 0.885 7 residues pruned to eliminate duplicates Z: 9 4.302 2.054 0.002 0.253 0.875 0.250 CB 1.121 8 residues pruned to eliminate duplicates Z: 8 4.800 1.478 0.345 0.381 0.857 0.429 CB 1.209 Z: 6 2.314 1.478 -0.053 0.341 0.800 0.400 N 1.098 6 1.580 1.242 0.337 0.324 0.800 0.600 CB 0.646 ? Z: 6 2.284 1.372 0.259 0.449 0.800 0.400 CB 0.779 Using tripeptides from previous cycle as seeds Z: 8 6.526 1.897 0.548 0.479 0.857 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 38 15.004 2.134 0.348 0.397 0.892 0.514 CB 1.072 38 residues pruned to eliminate duplicates Z: 9 5.164 1.773 0.359 0.392 0.750 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 14 7.248 2.031 0.364 0.262 0.846 0.385 CB 1.126 14 residues pruned to eliminate duplicates Z: 13 6.922 1.960 0.371 0.338 0.833 0.333 CB 1.065 13 residues pruned to eliminate duplicates Z: 14 7.687 1.964 0.231 0.383 0.769 0.462 CB 1.299 14 residues pruned to eliminate duplicates Z: 14 8.701 2.001 0.280 0.415 0.769 0.462 CB 1.338 14 residues pruned to eliminate duplicates Z: 15 11.361 2.018 0.431 0.382 0.857 0.429 CB 1.390 16 residues pruned to eliminate duplicates Z: 6 7.833 1.829 0.714 0.229 1.000 0.400 N 1.532 6 residues pruned to eliminate duplicates Z: 15 3.736 1.951 0.161 0.220 0.643 0.286 CB 0.952 15 residues pruned to eliminate duplicates Z: 20 9.632 2.029 0.374 0.327 0.737 0.474 CB 1.300 19 residues pruned to eliminate duplicates Z: 6 2.560 1.596 -0.147 0.362 1.000 0.400 CB 0.976 6 residues pruned to eliminate duplicates Z: 16 14.211 2.169 0.288 0.541 0.867 0.467 CB 1.456 15 residues pruned to eliminate duplicates Z: 6 6.069 2.104 0.444 0.318 0.800 0.400 CA 1.365 6 residues pruned to eliminate duplicates Z: 13 8.651 2.234 0.078 0.458 0.750 0.583 CB 1.443 13 residues pruned to eliminate duplicates Z: 17 13.590 2.163 0.208 0.523 0.875 0.562 CB 1.453 17 residues pruned to eliminate duplicates Z: 9 9.056 1.947 0.432 0.867 1.000 0.875 CB 0.840 9 residues pruned to eliminate duplicates Z: 9 10.168 2.088 0.292 0.835 1.000 0.875 CB 0.998 9 residues pruned to eliminate duplicates Z: 10 10.198 1.934 0.530 0.831 1.000 0.778 CB 0.863 10 residues pruned to eliminate duplicates Z: 10 11.242 2.010 0.702 0.682 0.778 0.556 CB 1.192 10 residues pruned to eliminate duplicates Z: 10 11.992 1.998 0.644 0.676 0.889 0.556 CB 1.164 10 residues pruned to eliminate duplicates Z: 11 11.973 2.009 0.744 0.835 1.000 0.800 CB 0.809 11 residues pruned to eliminate duplicates Z: 10 12.687 1.915 0.730 0.808 0.889 0.667 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 11.880 2.034 0.594 0.864 1.000 0.875 CB 0.950 9 residues pruned to eliminate duplicates Z: 9 7.526 1.933 0.251 0.826 0.875 0.500 CB 0.948 9 residues pruned to eliminate duplicates Z: 13 13.901 2.141 0.626 0.534 0.833 0.583 CB 1.338 13 residues pruned to eliminate duplicates Z: 12 13.343 2.245 0.431 0.570 0.818 0.545 CB 1.431 12 residues pruned to eliminate duplicates Z: 11 11.842 2.170 0.430 0.512 0.800 0.600 CB 1.490 11 residues pruned to eliminate duplicates Z: 13 14.810 2.148 0.640 0.557 0.833 0.417 CB 1.378 13 residues pruned to eliminate duplicates Z: 12 12.981 2.080 0.506 0.570 0.818 0.455 CB 1.427 12 residues pruned to eliminate duplicates Z: 53 23.475 2.202 0.312 0.447 0.904 0.481 CB 1.316 58 residues pruned to eliminate duplicates Z: 9 9.890 2.195 0.462 0.739 0.750 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 36 16.531 2.201 0.335 0.417 0.857 0.429 CB 1.210 36 residues pruned to eliminate duplicates Z: 24 13.960 2.137 0.472 0.452 0.870 0.609 CB 1.118 24 residues pruned to eliminate duplicates Z: 20 14.922 2.103 0.565 0.480 0.789 0.474 CB 1.344 20 residues pruned to eliminate duplicates Z: 17 10.442 2.183 0.550 0.487 0.812 0.562 CB 0.962 17 residues pruned to eliminate duplicates Z: 24 17.303 2.104 0.531 0.513 0.826 0.565 CB 1.338 24 residues pruned to eliminate duplicates Z: 21 15.590 2.135 0.537 0.500 0.800 0.600 CB 1.329 21 residues pruned to eliminate duplicates Z: 12 5.910 2.057 0.388 0.390 0.727 0.455 CB 0.964 12 residues pruned to eliminate duplicates Z: 29 14.848 2.099 0.455 0.456 0.857 0.571 CB 1.121 29 residues pruned to eliminate duplicates Z: 6 5.613 1.867 0.401 0.298 0.800 0.400 O 1.503 6 residues pruned to eliminate duplicates Z: 25 13.961 2.136 0.556 0.467 0.792 0.625 CB 1.120 25 residues pruned to eliminate duplicates Z: 39 16.729 2.244 0.287 0.398 0.789 0.421 CB 1.325 39 residues pruned to eliminate duplicates Z: 7 11.037 2.468 0.254 0.419 0.833 0.167 CB 1.900 7 residues pruned to eliminate duplicates Z: 27 17.841 2.245 0.324 0.484 0.808 0.500 CB 1.481 27 residues pruned to eliminate duplicates Z: 40 18.554 2.246 0.216 0.431 0.846 0.513 CB 1.381 40 residues pruned to eliminate duplicates Z: 6 11.684 2.032 0.915 0.501 0.800 0.600 O 1.677 6 residues pruned to eliminate duplicates Z: 27 19.242 2.284 0.275 0.471 0.846 0.423 CB 1.577 27 residues pruned to eliminate duplicates Z: 25 17.776 2.333 0.178 0.467 0.875 0.542 CB 1.562 25 residues pruned to eliminate duplicates Z: 28 15.565 2.274 0.047 0.419 0.889 0.370 CB 1.540 28 residues pruned to eliminate duplicates Z: 39 19.166 2.244 0.234 0.398 0.895 0.526 CB 1.397 39 residues pruned to eliminate duplicates Z: 26 19.179 2.336 0.190 0.425 0.920 0.560 CB 1.621 27 residues pruned to eliminate duplicates Z: 6 9.639 2.295 0.563 0.551 0.800 0.600 CB 1.430 6 residues pruned to eliminate duplicates Z: 28 16.701 2.287 0.256 0.416 0.778 0.593 CB 1.571 28 residues pruned to eliminate duplicates Z: 30 16.767 2.233 0.272 0.392 0.862 0.483 CB 1.426 29 residues pruned to eliminate duplicates Z: 6 7.228 1.989 0.619 0.378 0.800 0.400 N 1.428 6 residues pruned to eliminate duplicates Z: 26 18.484 2.316 0.190 0.438 0.880 0.520 CB 1.626 26 residues pruned to eliminate duplicates Z: 25 19.353 2.355 0.163 0.454 0.958 0.500 CB 1.578 25 residues pruned to eliminate duplicates Z: 22 19.448 2.402 0.176 0.406 1.000 0.524 CB 1.658 22 residues pruned to eliminate duplicates Z: 23 17.198 2.380 0.123 0.395 0.909 0.455 CB 1.686 23 residues pruned to eliminate duplicates Z: 26 16.446 2.314 0.039 0.424 0.920 0.440 CB 1.608 26 residues pruned to eliminate duplicates Z: 25 19.311 2.340 0.249 0.450 0.917 0.375 CB 1.549 26 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 13 D: 16 E: 52 CC for partial structure against native data = 16.11 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.753, Connect. = 0.780 for dens.mod. cycle 1 = 0.300, Contrast = 0.831, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.919, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.915, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.909, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.901, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.894, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.887, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.882, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.876, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 938 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 11.327 2.194 0.136 0.426 0.810 0.429 CB 1.324 B: 16 10.555 2.168 0.170 0.485 0.800 0.533 CB 1.363 16 residues pruned to eliminate duplicates C: 6 9.134 1.772 0.458 0.702 1.000 0.800 CB 1.316 D: 10 10.458 2.069 0.619 0.752 0.778 0.556 CB 1.069 E: 12 11.919 2.248 0.134 0.523 0.818 0.455 CB 1.685 12 residues pruned to eliminate duplicates F: 26 11.158 2.152 0.141 0.348 0.720 0.280 CB 1.489 6 residues pruned to eliminate duplicates G: 11 5.475 1.992 0.185 0.351 0.700 0.500 CB 1.231 H: 6 18.737 2.231 1.018 0.552 1.000 0.800 CA 1.769 6 residues pruned to eliminate duplicates I: 9 6.145 1.959 0.518 0.716 0.625 0.500 CB 0.961 9 residues pruned to eliminate duplicates J: 27 17.332 2.269 0.141 0.431 0.962 0.538 CB 1.466 26 residues pruned to eliminate duplicates K: 6 13.947 2.259 0.487 0.841 1.000 0.800 CB 1.385 L: 6 9.756 2.038 0.386 0.690 0.800 0.800 N 1.621 M: 7 4.091 1.678 0.313 0.412 0.667 0.500 CB 1.248 N: 6 3.738 2.232 0.491 0.288 0.600 0.400 CB 1.062 6 residues pruned to eliminate duplicates O: 9 6.109 1.886 0.625 0.462 0.750 0.375 CB 0.977 P: 8 17.925 2.210 0.570 0.828 1.000 0.714 CB 1.470 6 residues pruned to eliminate duplicates Q: 25 14.341 2.194 0.502 0.439 0.833 0.625 CB 1.136 21 residues pruned to eliminate duplicates R: 7 7.996 2.133 0.225 0.680 0.667 0.500 CB 1.588 7 residues pruned to eliminate duplicates S: 16 11.090 2.281 0.103 0.596 0.733 0.600 CB 1.415 16 residues pruned to eliminate duplicates T: 14 6.999 2.107 0.190 0.416 0.692 0.308 CB 1.221 U: 6 10.056 1.867 0.543 0.740 1.000 0.800 N 1.259 6 residues pruned to eliminate duplicates V: 8 3.342 1.759 0.177 0.381 0.714 0.143 CB 0.970 W: 6 4.693 2.183 0.456 0.592 1.000 1.000 CB 0.605 6 residues pruned to eliminate duplicates X: 10 11.262 1.792 0.809 0.450 0.889 0.444 N 1.372 7 residues pruned to eliminate duplicates Y: 8 8.775 1.994 0.369 0.603 0.714 0.714 CB 1.543 Z: 26 14.773 2.309 0.183 0.337 0.840 0.320 CB 1.539 26 residues pruned to eliminate duplicates Z: 10 12.818 2.462 0.234 0.355 1.000 0.333 CB 1.645 10 residues pruned to eliminate duplicates Z: 26 15.841 2.340 0.112 0.392 0.880 0.520 CB 1.551 26 residues pruned to eliminate duplicates Z: 8 10.554 1.902 0.462 0.825 1.000 0.857 CB 1.083 Z: 14 3.721 1.526 0.496 0.166 0.769 0.462 CB 0.882 Z: 11 8.479 2.000 0.431 0.347 0.700 0.300 N 1.580 11 residues pruned to eliminate duplicates Z: 10 13.514 2.068 0.244 0.711 1.000 0.556 CB 1.447 10 residues pruned to eliminate duplicates Z: 6 2.745 1.644 0.389 0.289 0.600 0.400 O 1.135 4 residues pruned to eliminate duplicates Z: 23 12.247 2.157 0.353 0.315 0.818 0.409 CB 1.342 23 residues pruned to eliminate duplicates Z: 37 16.648 2.251 0.272 0.318 0.889 0.417 CB 1.333 38 residues pruned to eliminate duplicates Z: 19 14.046 2.322 0.108 0.368 0.944 0.389 CB 1.571 19 residues pruned to eliminate duplicates Z: 11 6.541 2.030 0.150 0.607 0.800 0.700 CB 1.001 11 residues pruned to eliminate duplicates Z: 16 14.507 2.249 0.389 0.562 0.800 0.667 CB 1.411 23 residues pruned to eliminate duplicates Z: 11 7.027 1.849 0.299 0.344 0.800 0.500 O 1.371 Z: 12 8.821 2.187 0.199 0.503 0.727 0.273 CB 1.390 12 residues pruned to eliminate duplicates Z: 25 17.995 2.159 0.424 0.479 0.875 0.750 CB 1.394 23 residues pruned to eliminate duplicates Z: 6 2.454 1.675 0.330 0.417 0.800 0.600 CB 0.672 Z: 10 8.897 2.023 0.480 0.735 0.778 0.778 CB 1.031 10 residues pruned to eliminate duplicates Z: 7 4.091 1.678 0.150 0.355 0.833 0.667 O 1.215 Z: 6 4.415 2.103 0.190 0.384 0.800 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 8 6.517 1.839 0.357 0.830 1.000 1.000 CB 0.742 8 residues pruned to eliminate duplicates Z: 7 3.495 1.635 0.228 0.263 1.000 0.333 N 0.931 Z: 9 7.563 2.012 0.206 0.459 0.750 0.250 CB 1.532 9 residues pruned to eliminate duplicates Z: 8 10.854 1.973 0.212 0.816 1.000 0.714 CB 1.303 7 residues pruned to eliminate duplicates Z: 19 10.980 2.070 0.391 0.449 0.833 0.556 CB 1.137 19 residues pruned to eliminate duplicates Z: 11 4.972 1.693 0.355 0.357 0.700 0.400 N 1.143 Z: 15 12.951 2.270 0.210 0.526 0.857 0.571 CB 1.433 15 residues pruned to eliminate duplicates Z: 14 4.959 2.048 0.163 0.315 0.692 0.385 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 6.826 1.742 0.404 0.524 0.875 0.500 N 1.101 Z: 14 5.068 1.938 0.186 0.389 0.846 0.538 CB 0.813 Z: 8 3.478 1.653 0.154 0.406 0.714 0.571 CB 1.065 Z: 12 7.850 1.693 0.488 0.545 0.727 0.727 CB 1.236 7 residues pruned to eliminate duplicates Z: 7 2.674 1.821 0.181 0.357 0.500 0.500 CB 1.185 Z: 15 5.656 1.855 0.236 0.375 0.786 0.429 CB 0.959 15 residues pruned to eliminate duplicates Z: 27 15.198 2.176 0.196 0.431 0.885 0.577 CB 1.391 27 residues pruned to eliminate duplicates Z: 20 12.019 1.979 0.433 0.399 0.842 0.579 CB 1.284 20 residues pruned to eliminate duplicates Z: 6 2.274 1.700 0.358 0.316 0.600 0.600 CB 0.899 Z: 12 13.626 2.215 0.156 0.544 0.909 0.545 CB 1.690 12 residues pruned to eliminate duplicates Z: 18 11.016 2.088 0.237 0.428 0.824 0.471 CB 1.354 18 residues pruned to eliminate duplicates Z: 19 10.182 2.169 0.132 0.405 0.778 0.611 CB 1.388 20 residues pruned to eliminate duplicates Z: 6 2.379 1.390 0.241 0.275 0.800 0.600 CB 0.995 6 residues pruned to eliminate duplicates Z: 26 21.132 2.359 0.153 0.499 0.960 0.600 CB 1.620 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 15.823 2.239 0.544 0.670 1.000 0.833 CB 1.597 7 residues pruned to eliminate duplicates Z: 6 15.750 2.407 0.498 0.829 1.000 0.800 CB 1.469 6 residues pruned to eliminate duplicates Z: 6 15.296 2.394 0.423 0.830 1.000 0.800 CB 1.509 6 residues pruned to eliminate duplicates Z: 7 14.488 2.293 0.470 0.707 1.000 0.833 CB 1.454 7 residues pruned to eliminate duplicates Z: 8 13.892 2.016 0.603 0.712 1.000 0.714 CB 1.340 8 residues pruned to eliminate duplicates Z: 21 12.028 2.273 0.243 0.405 0.800 0.550 CB 1.316 23 residues pruned to eliminate duplicates Z: 6 2.006 1.355 0.166 0.360 0.800 0.400 N 0.826 5 residues pruned to eliminate duplicates Z: 6 3.577 1.665 0.181 0.296 0.800 0.200 CB 1.277 Z: 8 5.503 1.774 0.200 0.343 0.857 0.000 CB 1.353 6 residues pruned to eliminate duplicates Z: 6 5.012 1.657 0.516 0.487 0.800 0.000 N 1.131 6 residues pruned to eliminate duplicates Z: 24 10.870 2.151 0.008 0.414 0.826 0.478 CB 1.385 24 residues pruned to eliminate duplicates Z: 17 15.523 2.168 0.295 0.520 0.938 0.562 CB 1.447 17 residues pruned to eliminate duplicates Z: 6 6.391 2.051 0.282 0.474 0.800 0.600 N 1.395 6 residues pruned to eliminate duplicates Z: 14 11.649 2.280 0.078 0.527 0.923 0.615 CB 1.387 14 residues pruned to eliminate duplicates Z: 22 13.241 2.195 0.211 0.396 0.857 0.429 CB 1.415 21 residues pruned to eliminate duplicates 6 1.749 1.871 0.381 0.457 0.600 0.600 CB 0.527 ? Z: 6 8.133 2.018 0.218 0.642 0.800 0.600 N 1.620 6 residues pruned to eliminate duplicates Z: 14 11.906 2.092 0.631 0.369 0.692 0.308 CB 1.610 14 residues pruned to eliminate duplicates Z: 6 8.571 1.886 0.837 0.510 0.800 0.400 N 1.369 7 residues pruned to eliminate duplicates Z: 7 12.825 2.014 0.739 0.360 1.000 0.500 N 1.738 7 residues pruned to eliminate duplicates Z: 23 9.518 2.048 0.351 0.331 0.727 0.318 CB 1.213 23 residues pruned to eliminate duplicates Z: 25 15.667 2.229 0.390 0.475 0.833 0.542 CB 1.270 25 residues pruned to eliminate duplicates Z: 27 13.221 2.166 0.296 0.394 0.846 0.500 CB 1.221 27 residues pruned to eliminate duplicates Z: 24 17.376 2.184 0.356 0.528 0.870 0.696 CB 1.369 24 residues pruned to eliminate duplicates Z: 27 15.876 2.123 0.470 0.419 0.846 0.577 CB 1.283 27 residues pruned to eliminate duplicates Z: 26 13.901 2.195 0.436 0.410 0.800 0.480 CB 1.212 26 residues pruned to eliminate duplicates Z: 53 21.543 2.236 0.309 0.415 0.808 0.481 CB 1.382 53 residues pruned to eliminate duplicates Z: 25 18.427 2.206 0.503 0.493 0.833 0.542 CB 1.371 25 residues pruned to eliminate duplicates Z: 50 25.081 2.294 0.306 0.449 0.898 0.510 CB 1.403 50 residues pruned to eliminate duplicates Z: 39 17.730 2.232 0.361 0.372 0.789 0.395 CB 1.374 39 residues pruned to eliminate duplicates Z: 26 17.451 2.249 0.344 0.476 0.880 0.600 CB 1.344 25 residues pruned to eliminate duplicates Z: 6 4.057 1.639 0.516 0.366 1.000 0.400 CB 0.843 6 residues pruned to eliminate duplicates Z: 23 11.364 2.199 0.224 0.361 0.864 0.455 CB 1.210 23 residues pruned to eliminate duplicates Z: 24 16.505 2.215 0.407 0.447 0.826 0.565 CB 1.413 24 residues pruned to eliminate duplicates Z: 9 13.649 2.040 0.738 0.395 1.000 0.500 CB 1.521 9 residues pruned to eliminate duplicates Z: 26 20.570 2.320 0.301 0.455 0.920 0.560 CB 1.551 26 residues pruned to eliminate duplicates Z: 25 20.315 2.352 0.229 0.462 0.958 0.333 CB 1.556 25 residues pruned to eliminate duplicates Z: 26 19.219 2.350 0.217 0.450 0.920 0.440 CB 1.538 26 residues pruned to eliminate duplicates Z: 27 18.865 2.330 0.243 0.444 0.885 0.500 CB 1.529 27 residues pruned to eliminate duplicates Z: 28 19.031 2.314 0.142 0.463 0.963 0.519 CB 1.494 28 residues pruned to eliminate duplicates Z: 27 20.149 2.323 0.313 0.464 0.885 0.462 CB 1.520 27 residues pruned to eliminate duplicates Z: 26 23.059 2.352 0.259 0.481 1.000 0.520 CB 1.588 26 residues pruned to eliminate duplicates Z: 10 9.296 2.036 0.432 0.592 0.889 0.667 CB 1.095 10 residues pruned to eliminate duplicates Z: 27 18.223 2.302 0.159 0.420 0.923 0.538 CB 1.577 27 residues pruned to eliminate duplicates Z: 26 18.124 2.333 0.154 0.417 0.920 0.440 CB 1.597 26 residues pruned to eliminate duplicates Z: 27 17.443 2.311 0.241 0.397 0.885 0.423 CB 1.503 27 residues pruned to eliminate duplicates Z: 53 21.647 2.254 0.213 0.410 0.865 0.500 CB 1.394 53 residues pruned to eliminate duplicates Z: 26 17.176 2.344 0.135 0.445 0.880 0.480 CB 1.554 26 residues pruned to eliminate duplicates Z: 26 21.135 2.356 0.193 0.484 1.000 0.480 CB 1.529 26 residues pruned to eliminate duplicates Z: 26 20.847 2.369 0.258 0.426 0.960 0.480 CB 1.574 26 residues pruned to eliminate duplicates Z: 27 18.525 2.325 0.189 0.470 0.885 0.500 CB 1.532 27 residues pruned to eliminate duplicates Z: 26 18.657 2.382 0.194 0.455 0.880 0.560 CB 1.562 26 residues pruned to eliminate duplicates Z: 28 18.268 2.319 0.168 0.451 0.889 0.481 CB 1.535 28 residues pruned to eliminate duplicates Z: 26 20.305 2.361 0.251 0.446 0.920 0.400 CB 1.579 26 residues pruned to eliminate duplicates 97 residues left after pruning, divided into chains as follows: A: 8 B: 14 C: 23 D: 52 CC for partial structure against native data = 16.14 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.764, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.842, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.928, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.922, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.914, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.904, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.897, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.889, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.884, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.878, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 938 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 9.787 2.236 -0.012 0.483 0.857 0.571 CB 1.405 B: 6 14.101 1.848 0.669 0.765 1.000 0.600 O 1.616 C: 26 12.840 2.133 0.115 0.340 0.920 0.320 CB 1.398 15 residues pruned to eliminate duplicates D: 9 6.518 2.181 -0.022 0.515 0.875 0.375 CB 1.216 E: 9 13.380 2.180 0.524 0.833 1.000 0.750 CB 1.068 F: 8 6.683 1.690 0.981 0.501 0.714 0.571 CB 1.055 G: 9 8.713 2.129 0.339 0.892 0.875 0.875 CB 0.888 9 residues pruned to eliminate duplicates H: 54 20.647 2.180 0.237 0.399 0.887 0.453 CB 1.319 17 residues pruned to eliminate duplicates I: 6 6.223 2.177 0.130 0.440 0.800 0.600 CB 1.504 6 residues pruned to eliminate duplicates J: 7 6.331 1.794 0.374 0.302 0.833 0.500 N 1.568 K: 19 11.459 1.884 0.554 0.392 0.778 0.556 CB 1.329 L: 23 13.610 2.185 0.188 0.398 0.909 0.364 CB 1.370 25 residues pruned to eliminate duplicates M: 24 13.835 2.240 0.321 0.456 0.870 0.565 CB 1.173 26 residues pruned to eliminate duplicates N: 11 11.240 2.156 0.308 0.644 0.900 0.600 CB 1.224 11 residues pruned to eliminate duplicates O: 8 9.462 1.947 0.365 0.890 1.000 1.000 CB 0.968 P: 6 8.062 1.946 0.435 0.596 0.800 0.600 N 1.472 6 residues pruned to eliminate duplicates Q: 7 3.918 1.715 0.352 0.801 0.833 0.667 CB 0.637 R: 6 9.329 1.950 0.267 0.737 1.000 0.800 N 1.366 6 residues pruned to eliminate duplicates S: 10 13.184 1.925 0.637 0.845 1.000 0.667 CB 1.037 9 residues pruned to eliminate duplicates T: 10 8.111 1.929 0.253 0.543 0.889 0.333 CB 1.207 U: 23 11.461 2.112 0.213 0.342 0.864 0.455 CB 1.311 23 residues pruned to eliminate duplicates V: 6 4.518 2.044 0.414 0.516 0.600 0.400 CB 1.147 6 residues pruned to eliminate duplicates W: 12 9.005 2.025 0.250 0.518 0.818 0.545 CB 1.288 12 residues pruned to eliminate duplicates X: 7 5.395 1.731 0.424 0.280 0.833 0.333 CB 1.375 Y: 7 7.670 2.424 0.199 0.394 0.833 0.333 CB 1.446 7 residues pruned to eliminate duplicates Z: 16 15.741 2.267 0.146 0.607 0.933 0.600 CB 1.513 21 residues pruned to eliminate duplicates Z: 6 12.368 2.197 0.289 0.854 1.000 0.600 CB 1.443 6 residues pruned to eliminate duplicates Z: 7 7.309 1.614 0.420 0.664 0.833 0.833 O 1.342 7 residues pruned to eliminate duplicates Z: 9 14.336 2.126 0.355 0.897 1.000 0.875 CB 1.261 10 residues pruned to eliminate duplicates Z: 11 13.035 2.402 0.241 0.377 1.000 0.500 CB 1.577 11 residues pruned to eliminate duplicates Z: 8 4.269 2.160 -0.036 0.660 0.571 0.429 CB 1.169 8 residues pruned to eliminate duplicates Z: 17 15.187 2.239 0.133 0.542 0.938 0.625 CB 1.532 17 residues pruned to eliminate duplicates Z: 26 12.919 2.112 0.202 0.407 0.840 0.520 CB 1.335 28 residues pruned to eliminate duplicates Z: 9 6.435 1.842 0.262 0.501 0.875 0.625 CB 1.117 Z: 8 6.424 2.110 0.489 0.620 0.857 0.429 CB 0.805 Z: 7 8.046 1.874 0.412 0.627 0.833 0.500 CB 1.322 7 residues pruned to eliminate duplicates Z: 6 5.786 1.689 0.697 0.708 0.800 0.400 CB 0.934 Z: 12 6.346 2.258 0.178 0.358 0.636 0.364 CB 1.317 12 residues pruned to eliminate duplicates Z: 25 14.053 2.278 0.134 0.411 0.833 0.500 CB 1.462 25 residues pruned to eliminate duplicates Z: 6 2.735 2.054 0.164 0.526 0.800 0.600 CB 0.623 6 residues pruned to eliminate duplicates Z: 23 24.000 2.371 0.344 0.533 1.000 0.636 CB 1.554 23 residues pruned to eliminate duplicates Z: 6 8.447 1.885 0.363 0.751 0.800 0.800 N 1.469 Z: 24 16.415 2.182 0.353 0.441 0.913 0.435 CB 1.349 30 residues pruned to eliminate duplicates Z: 7 7.754 2.071 0.313 0.789 1.000 1.000 CB 0.903 7 residues pruned to eliminate duplicates Z: 9 7.272 1.928 0.419 0.479 0.750 0.500 O 1.280 9 residues pruned to eliminate duplicates Z: 9 12.303 2.050 0.330 0.835 1.000 0.750 CB 1.194 9 residues pruned to eliminate duplicates Z: 8 10.996 1.959 0.471 0.915 1.000 1.000 CB 1.019 8 residues pruned to eliminate duplicates Z: 24 15.578 2.241 0.332 0.465 0.870 0.609 CB 1.296 24 residues pruned to eliminate duplicates Z: 6 2.300 1.560 0.120 0.299 0.800 0.800 CB 0.921 Z: 8 9.519 1.901 0.423 0.821 1.000 0.714 CB 1.007 8 residues pruned to eliminate duplicates Z: 24 16.309 2.131 0.361 0.447 0.913 0.435 CB 1.356 23 residues pruned to eliminate duplicates Z: 7 10.533 2.015 0.523 0.632 1.000 0.833 CB 1.238 Z: 11 7.585 1.849 0.316 0.627 0.900 0.700 CB 0.972 11 residues pruned to eliminate duplicates Z: 18 16.105 2.235 0.404 0.474 0.882 0.647 CB 1.448 18 residues pruned to eliminate duplicates Z: 8 3.820 1.609 0.115 0.500 0.714 0.429 N 1.126 Z: 6 12.476 1.812 0.744 0.802 1.000 0.600 N 1.357 6 residues pruned to eliminate duplicates Z: 8 6.269 2.391 0.133 0.220 0.857 0.143 N 1.417 8 residues pruned to eliminate duplicates Z: 11 10.231 1.943 0.562 0.746 0.900 0.400 CB 0.951 11 residues pruned to eliminate duplicates Z: 10 5.514 2.040 0.635 0.668 0.889 0.778 CB 0.531 Z: 6 8.986 1.869 0.368 0.789 1.000 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 23 15.354 2.218 0.467 0.420 0.909 0.409 CB 1.203 23 residues pruned to eliminate duplicates Z: 16 7.853 1.987 0.255 0.362 0.800 0.467 CB 1.180 16 residues pruned to eliminate duplicates Z: 6 3.024 1.864 0.114 0.260 0.600 0.400 O 1.428 Z: 8 6.630 1.888 0.087 0.663 0.857 0.571 CB 1.226 Z: 6 9.423 2.206 0.018 0.695 1.000 0.800 CB 1.571 Z: 22 13.478 2.279 0.159 0.333 1.000 0.571 CB 1.336 28 residues pruned to eliminate duplicates Z: 24 13.295 2.165 0.380 0.425 0.826 0.522 CB 1.214 24 residues pruned to eliminate duplicates Z: 6 4.358 1.729 0.373 0.452 0.600 0.400 CB 1.438 Z: 8 2.561 1.591 0.188 0.358 0.714 0.429 CB 0.835 Z: 22 10.423 2.170 0.069 0.383 0.762 0.571 CB 1.457 15 residues pruned to eliminate duplicates Z: 24 17.498 2.341 0.144 0.433 0.913 0.522 CB 1.599 24 residues pruned to eliminate duplicates Z: 7 6.658 2.106 0.065 0.812 0.833 0.667 CB 1.108 7 residues pruned to eliminate duplicates Z: 8 3.189 1.795 0.017 0.297 0.714 0.429 CB 1.159 8 residues pruned to eliminate duplicates Z: 7 4.736 1.978 0.521 0.439 0.833 0.667 CB 0.821 10 residues pruned to eliminate duplicates Z: 6 2.798 1.324 0.752 0.384 0.600 0.400 N 1.016 Z: 7 3.189 1.831 0.424 0.312 0.500 0.333 CB 1.229 Z: 26 10.133 2.066 0.189 0.367 0.800 0.440 CB 1.189 26 residues pruned to eliminate duplicates Z: 8 5.190 2.002 0.335 0.349 0.714 0.286 CB 1.209 Z: 8 6.539 1.933 -0.193 0.735 1.000 0.857 CB 1.283 8 residues pruned to eliminate duplicates Z: 27 15.345 2.105 0.251 0.393 0.923 0.538 CB 1.386 27 residues pruned to eliminate duplicates Z: 21 7.666 1.871 0.491 0.309 0.650 0.350 CB 1.169 21 residues pruned to eliminate duplicates Z: 7 4.519 1.979 0.503 0.348 0.667 0.333 CB 1.097 7 residues pruned to eliminate duplicates Z: 17 9.884 2.048 0.170 0.368 0.812 0.375 CB 1.461 17 residues pruned to eliminate duplicates Z: 7 2.019 1.883 -0.144 0.231 0.833 0.333 CB 0.839 Z: 6 2.687 1.527 0.257 0.299 0.600 0.600 N 1.306 Using tripeptides from previous cycle as seeds Z: 9 16.112 2.225 0.520 0.856 1.000 0.750 CB 1.242 9 residues pruned to eliminate duplicates Z: 8 19.972 2.353 0.558 0.837 1.000 0.857 CB 1.540 9 residues pruned to eliminate duplicates Z: 10 13.799 1.975 0.571 0.823 1.000 0.667 CB 1.120 10 residues pruned to eliminate duplicates Z: 8 9.785 2.055 0.466 0.582 0.857 0.714 CB 1.324 8 residues pruned to eliminate duplicates Z: 10 11.203 1.993 0.586 0.649 0.889 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 9 14.046 2.066 0.735 0.778 0.875 0.625 CB 1.239 9 residues pruned to eliminate duplicates Z: 26 14.249 2.174 0.286 0.385 0.800 0.320 CB 1.439 26 residues pruned to eliminate duplicates Z: 14 11.141 2.142 0.167 0.481 0.846 0.462 CB 1.488 18 residues pruned to eliminate duplicates Z: 7 4.486 1.445 0.880 0.444 0.833 0.333 CB 0.857 7 residues pruned to eliminate duplicates Z: 24 10.529 2.055 0.232 0.353 0.739 0.174 CB 1.375 25 residues pruned to eliminate duplicates Z: 6 4.397 1.936 0.329 0.161 0.800 0.000 CB 1.445 6 residues pruned to eliminate duplicates Z: 22 15.363 2.320 0.274 0.450 0.810 0.571 CB 1.475 24 residues pruned to eliminate duplicates Z: 6 4.661 1.689 0.366 0.411 1.000 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 22 11.671 2.251 0.257 0.386 0.810 0.571 CB 1.255 22 residues pruned to eliminate duplicates Z: 22 12.801 2.302 0.220 0.403 0.810 0.524 CB 1.360 22 residues pruned to eliminate duplicates Z: 21 13.056 2.322 0.064 0.406 0.900 0.500 CB 1.449 21 residues pruned to eliminate duplicates Z: 19 14.501 2.351 0.291 0.425 0.833 0.444 CB 1.460 19 residues pruned to eliminate duplicates Z: 23 13.742 2.231 0.354 0.364 0.818 0.500 CB 1.373 22 residues pruned to eliminate duplicates Z: 7 6.094 1.466 0.652 0.513 1.000 0.167 N 1.015 7 residues pruned to eliminate duplicates Z: 23 13.801 2.219 0.411 0.400 0.727 0.409 CB 1.436 23 residues pruned to eliminate duplicates Z: 23 13.945 2.264 0.264 0.403 0.818 0.500 CB 1.406 23 residues pruned to eliminate duplicates Z: 9 6.741 2.018 0.608 0.241 0.625 0.500 O 1.586 9 residues pruned to eliminate duplicates Z: 14 11.827 2.109 0.455 0.406 0.692 0.538 CB 1.705 14 residues pruned to eliminate duplicates Z: 25 14.477 2.261 0.282 0.457 0.833 0.625 CB 1.278 25 residues pruned to eliminate duplicates Z: 23 18.076 2.267 0.401 0.472 0.909 0.591 CB 1.373 23 residues pruned to eliminate duplicates Z: 26 15.818 2.186 0.325 0.457 0.880 0.480 CB 1.296 26 residues pruned to eliminate duplicates Z: 24 17.130 2.236 0.412 0.459 0.870 0.609 CB 1.356 24 residues pruned to eliminate duplicates Z: 24 14.794 2.258 0.367 0.474 0.870 0.609 CB 1.180 24 residues pruned to eliminate duplicates Z: 25 14.561 2.251 0.334 0.462 0.833 0.583 CB 1.236 25 residues pruned to eliminate duplicates Z: 26 12.994 2.166 0.402 0.426 0.800 0.520 CB 1.155 26 residues pruned to eliminate duplicates Z: 51 22.993 2.269 0.313 0.428 0.860 0.480 CB 1.368 53 residues pruned to eliminate duplicates Z: 8 9.797 2.225 0.658 0.732 0.714 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 24 14.909 2.200 0.280 0.431 0.870 0.478 CB 1.364 24 residues pruned to eliminate duplicates Z: 26 15.764 2.221 0.402 0.444 0.840 0.520 CB 1.277 26 residues pruned to eliminate duplicates Z: 18 9.834 2.223 0.346 0.487 0.882 0.647 CB 0.915 18 residues pruned to eliminate duplicates Z: 18 9.198 2.225 0.194 0.455 0.824 0.588 CB 1.067 18 residues pruned to eliminate duplicates Z: 37 14.795 2.211 0.432 0.352 0.778 0.417 CB 1.176 37 residues pruned to eliminate duplicates Z: 25 15.897 2.198 0.466 0.460 0.833 0.583 CB 1.259 24 residues pruned to eliminate duplicates Z: 6 5.000 1.665 0.465 0.476 1.000 0.800 CB 0.940 6 residues pruned to eliminate duplicates Z: 10 8.935 2.087 0.321 0.520 0.778 0.667 CB 1.362 10 residues pruned to eliminate duplicates Z: 22 15.522 2.250 0.374 0.451 0.857 0.667 CB 1.344 22 residues pruned to eliminate duplicates Z: 52 21.170 2.225 0.252 0.409 0.882 0.431 CB 1.327 52 residues pruned to eliminate duplicates Z: 12 7.018 2.281 0.067 0.216 0.818 0.273 CB 1.484 12 residues pruned to eliminate duplicates Z: 29 18.540 2.278 0.202 0.414 0.929 0.393 CB 1.507 29 residues pruned to eliminate duplicates Z: 27 17.618 2.264 0.263 0.433 0.885 0.500 CB 1.466 27 residues pruned to eliminate duplicates Z: 44 18.230 2.291 0.192 0.414 0.884 0.465 CB 1.261 44 residues pruned to eliminate duplicates Z: 12 10.503 2.339 0.208 0.286 0.909 0.273 CB 1.568 12 residues pruned to eliminate duplicates Z: 14 8.938 2.344 0.022 0.383 0.846 0.308 CB 1.384 14 residues pruned to eliminate duplicates Z: 28 17.712 2.281 0.200 0.362 0.963 0.481 CB 1.501 28 residues pruned to eliminate duplicates Z: 27 17.121 2.233 0.229 0.393 0.923 0.423 CB 1.483 27 residues pruned to eliminate duplicates Z: 27 18.158 2.328 0.203 0.400 0.962 0.385 CB 1.470 27 residues pruned to eliminate duplicates Z: 27 16.590 2.317 0.088 0.441 0.923 0.462 CB 1.486 27 residues pruned to eliminate duplicates Z: 26 17.959 2.352 0.140 0.457 0.920 0.520 CB 1.522 26 residues pruned to eliminate duplicates Z: 11 11.456 2.481 0.092 0.386 1.000 0.600 CB 1.509 11 residues pruned to eliminate duplicates Z: 27 18.058 2.274 0.260 0.404 0.923 0.462 CB 1.480 27 residues pruned to eliminate duplicates Z: 26 16.636 2.276 0.067 0.439 0.960 0.440 CB 1.519 26 residues pruned to eliminate duplicates Z: 26 17.825 2.368 0.174 0.429 0.880 0.560 CB 1.568 26 residues pruned to eliminate duplicates Z: 26 16.604 2.296 0.121 0.447 0.960 0.560 CB 1.419 26 residues pruned to eliminate duplicates Z: 27 16.394 2.279 0.132 0.412 0.923 0.538 CB 1.480 27 residues pruned to eliminate duplicates Z: 27 18.261 2.361 0.065 0.420 1.000 0.385 CB 1.548 27 residues pruned to eliminate duplicates Z: 27 17.064 2.277 0.242 0.401 0.885 0.462 CB 1.485 27 residues pruned to eliminate duplicates Z: 26 17.683 2.252 0.235 0.409 0.960 0.400 CB 1.458 26 residues pruned to eliminate duplicates Z: 26 18.480 2.354 0.227 0.447 0.880 0.520 CB 1.535 26 residues pruned to eliminate duplicates Z: 27 16.042 2.288 0.174 0.416 0.885 0.500 CB 1.444 27 residues pruned to eliminate duplicates Z: 14 13.541 2.268 0.233 0.585 0.923 0.462 CB 1.341 14 residues pruned to eliminate duplicates Z: 15 13.012 2.256 0.140 0.543 0.929 0.500 CB 1.396 15 residues pruned to eliminate duplicates Z: 28 16.421 2.292 0.063 0.413 0.926 0.333 CB 1.534 28 residues pruned to eliminate duplicates Z: 27 15.264 2.279 0.153 0.416 0.885 0.538 CB 1.407 27 residues pruned to eliminate duplicates Z: 27 17.613 2.249 0.231 0.397 0.923 0.308 CB 1.507 27 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 23 D: 52 CC for partial structure against native data = 16.38 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.766, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.843, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.932, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.924, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.916, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.906, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.898, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.891, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.885, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.881, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 947 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 12.775 2.266 0.067 0.422 0.870 0.478 CB 1.374 6 1.156 1.572 -0.248 0.221 1.000 0.200 CB 0.606 ? B: 9 10.055 2.157 0.363 0.698 0.750 0.625 CB 1.346 C: 23 13.483 2.243 0.279 0.409 0.773 0.409 CB 1.427 23 residues pruned to eliminate duplicates D: 15 8.605 2.113 0.356 0.353 0.786 0.357 CB 1.198 E: 52 25.285 2.242 0.368 0.409 0.902 0.510 CB 1.408 9 residues pruned to eliminate duplicates F: 9 6.359 2.044 -0.134 0.665 0.875 0.500 CB 1.246 G: 14 8.924 2.155 0.065 0.459 0.846 0.462 CB 1.330 14 residues pruned to eliminate duplicates H: 20 11.092 2.178 0.272 0.331 0.789 0.421 CB 1.400 20 residues pruned to eliminate duplicates I: 28 17.121 2.281 0.225 0.450 0.852 0.556 CB 1.457 28 residues pruned to eliminate duplicates J: 9 10.694 2.165 0.155 0.876 1.000 1.000 CB 1.098 K: 7 3.361 2.049 -0.204 0.614 1.000 0.667 CB 0.755 L: 27 17.575 2.320 0.123 0.430 0.923 0.538 CB 1.540 27 residues pruned to eliminate duplicates M: 10 13.200 2.021 0.567 0.804 0.778 0.444 CB 1.369 10 residues pruned to eliminate duplicates N: 13 9.021 2.240 0.101 0.318 0.833 0.167 CB 1.548 13 residues pruned to eliminate duplicates O: 15 6.426 2.106 0.024 0.396 0.786 0.500 CB 1.131 15 residues pruned to eliminate duplicates P: 9 11.257 2.204 0.391 0.907 1.000 1.000 CB 0.923 9 residues pruned to eliminate duplicates Q: 6 4.326 1.713 0.033 0.816 1.000 0.800 N 0.830 5 residues pruned to eliminate duplicates R: 7 8.624 1.961 0.302 0.580 0.833 0.667 CB 1.531 S: 27 13.836 2.052 0.286 0.374 0.923 0.654 CB 1.275 27 residues pruned to eliminate duplicates T: 6 8.973 2.210 0.312 0.813 0.800 0.800 CB 1.318 U: 6 6.413 1.823 0.407 0.619 0.800 0.800 CB 1.249 V: 10 8.733 1.847 0.444 0.770 0.778 0.667 CB 1.105 9 residues pruned to eliminate duplicates W: 10 13.095 1.924 0.747 0.807 1.000 0.556 CB 0.994 10 residues pruned to eliminate duplicates X: 8 6.607 2.203 0.086 0.663 0.714 0.571 CB 1.257 Y: 10 11.917 2.007 0.064 0.801 0.889 0.778 CB 1.609 10 residues pruned to eliminate duplicates Z: 14 10.434 1.930 0.514 0.459 0.769 0.462 CB 1.343 7 residues pruned to eliminate duplicates Z: 8 2.520 1.419 0.221 0.214 0.714 0.429 O 1.077 8 residues pruned to eliminate duplicates Z: 27 11.177 2.047 0.395 0.438 0.692 0.615 CB 1.182 27 residues pruned to eliminate duplicates Z: 9 8.191 1.968 0.896 0.359 0.875 0.375 CB 1.032 9 residues pruned to eliminate duplicates Z: 12 8.527 2.179 0.283 0.388 0.727 0.545 CB 1.423 12 residues pruned to eliminate duplicates Z: 9 5.324 2.145 0.125 0.266 0.750 0.500 CB 1.358 9 residues pruned to eliminate duplicates Z: 25 13.532 2.291 0.239 0.419 0.750 0.583 CB 1.411 25 residues pruned to eliminate duplicates Z: 23 9.261 1.985 0.326 0.372 0.818 0.545 CB 1.051 23 residues pruned to eliminate duplicates Z: 8 12.253 2.435 0.386 0.459 0.857 0.429 CB 1.669 8 residues pruned to eliminate duplicates Z: 7 5.084 1.814 0.136 0.734 0.833 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 24 17.409 2.191 0.521 0.444 0.870 0.609 CB 1.328 25 residues pruned to eliminate duplicates Z: 7 8.064 1.986 0.256 0.823 1.000 1.000 CB 0.997 Z: 26 14.728 2.192 0.352 0.408 0.840 0.520 CB 1.304 26 residues pruned to eliminate duplicates Z: 17 9.596 2.214 0.141 0.501 0.750 0.500 CB 1.265 17 residues pruned to eliminate duplicates Z: 8 10.060 2.212 0.231 0.806 1.000 0.714 CB 1.069 8 residues pruned to eliminate duplicates Z: 9 15.668 2.230 0.537 0.877 1.000 0.875 CB 1.173 9 residues pruned to eliminate duplicates Z: 15 12.727 2.299 0.105 0.605 0.857 0.643 CB 1.414 15 residues pruned to eliminate duplicates Z: 26 16.407 2.251 0.321 0.436 0.920 0.440 CB 1.281 26 residues pruned to eliminate duplicates Z: 10 10.024 2.060 0.262 0.458 1.000 0.667 CB 1.342 10 residues pruned to eliminate duplicates Z: 11 13.675 2.318 0.368 0.539 0.900 0.500 CB 1.459 11 residues pruned to eliminate duplicates Z: 9 11.787 1.883 0.643 0.889 1.000 1.000 CB 0.970 6 residues pruned to eliminate duplicates Z: 18 6.614 2.153 0.094 0.319 0.706 0.471 CB 1.177 18 residues pruned to eliminate duplicates Z: 10 10.101 1.913 0.607 0.677 0.889 0.333 CB 1.046 10 residues pruned to eliminate duplicates Z: 7 3.931 2.328 0.123 0.140 0.667 0.167 CB 1.439 7 residues pruned to eliminate duplicates Z: 12 7.759 1.963 0.209 0.475 0.818 0.455 CB 1.236 12 residues pruned to eliminate duplicates Z: 22 15.052 1.998 0.441 0.506 0.857 0.667 CB 1.323 22 residues pruned to eliminate duplicates Z: 8 4.640 2.027 0.158 0.495 0.857 0.571 CB 0.877 Z: 7 4.937 2.155 0.259 0.709 0.833 0.833 CB 0.737 7 residues pruned to eliminate duplicates Z: 14 9.973 2.326 0.080 0.561 0.769 0.615 CB 1.350 14 residues pruned to eliminate duplicates Z: 9 4.427 1.881 0.244 0.230 0.625 0.375 N 1.467 9 residues pruned to eliminate duplicates Z: 7 3.199 1.443 0.234 0.434 0.667 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 18 10.390 2.375 0.105 0.383 0.824 0.647 CB 1.321 18 residues pruned to eliminate duplicates Z: 11 13.212 2.362 0.266 0.575 0.800 0.500 CB 1.624 11 residues pruned to eliminate duplicates Z: 10 7.565 2.107 0.117 0.756 0.889 0.778 CB 0.959 10 residues pruned to eliminate duplicates Z: 13 9.834 2.162 0.236 0.492 0.750 0.333 CB 1.428 13 residues pruned to eliminate duplicates Z: 6 7.742 1.672 0.879 0.427 1.000 0.400 CB 1.188 6 residues pruned to eliminate duplicates Z: 9 3.664 1.787 0.127 0.484 0.875 0.500 CB 0.747 Z: 16 14.045 2.277 0.204 0.543 0.933 0.533 CB 1.359 17 residues pruned to eliminate duplicates Z: 8 4.371 1.933 0.662 0.854 0.857 0.857 CB 0.443 Z: 47 19.242 2.265 0.313 0.367 0.783 0.413 CB 1.405 47 residues pruned to eliminate duplicates Z: 9 3.479 1.708 0.199 0.271 0.875 0.500 CB 0.891 9 residues pruned to eliminate duplicates Z: 6 7.540 2.304 0.116 0.734 0.800 0.800 CB 1.329 8 residues pruned to eliminate duplicates Z: 7 11.829 2.135 0.297 0.875 1.000 1.000 CB 1.268 7 residues pruned to eliminate duplicates 6 1.607 1.242 0.187 0.388 0.800 0.600 N 0.686 ? Z: 8 2.767 1.686 0.335 0.327 0.857 0.571 CB 0.656 Z: 17 14.849 2.114 0.579 0.506 0.875 0.562 CB 1.263 17 residues pruned to eliminate duplicates Z: 6 4.381 1.901 0.473 0.297 0.600 0.400 CB 1.463 6 residues pruned to eliminate duplicates Z: 12 2.977 1.530 0.392 0.242 0.545 0.182 CB 1.042 Z: 14 12.852 1.947 0.157 0.564 1.000 0.692 N 1.487 14 residues pruned to eliminate duplicates Z: 6 3.834 1.676 0.816 0.277 0.600 0.600 CB 1.209 Using tripeptides from previous cycle as seeds Z: 9 17.082 2.167 0.624 0.737 1.000 0.750 CB 1.387 10 residues pruned to eliminate duplicates Z: 10 14.227 2.064 0.529 0.849 1.000 0.778 CB 1.114 10 residues pruned to eliminate duplicates Z: 11 12.878 1.996 0.651 0.712 0.900 0.500 CB 1.132 11 residues pruned to eliminate duplicates Z: 10 13.510 2.083 0.619 0.715 1.000 0.556 CB 1.099 10 residues pruned to eliminate duplicates Z: 11 8.348 1.979 0.715 0.653 0.700 0.600 CB 0.964 11 residues pruned to eliminate duplicates Z: 9 16.447 2.263 0.641 0.805 1.000 0.625 CB 1.201 10 residues pruned to eliminate duplicates Z: 8 3.027 1.528 0.420 0.366 0.714 0.286 N 0.852 7 residues pruned to eliminate duplicates Z: 6 4.361 1.807 0.265 0.496 1.000 1.000 CB 0.856 6 residues pruned to eliminate duplicates Z: 15 7.535 2.117 0.272 0.364 0.714 0.357 CB 1.212 15 residues pruned to eliminate duplicates Z: 14 9.891 2.214 0.293 0.418 0.769 0.385 CB 1.357 14 residues pruned to eliminate duplicates Z: 11 11.570 2.325 0.285 0.488 0.800 0.400 CB 1.549 11 residues pruned to eliminate duplicates Z: 16 10.692 2.105 0.362 0.370 0.800 0.467 CB 1.383 17 residues pruned to eliminate duplicates 6 1.641 1.664 -0.237 0.259 0.800 0.600 CB 0.952 ? Z: 6 2.582 1.781 0.331 0.290 0.800 0.400 CB 0.771 6 residues pruned to eliminate duplicates Z: 22 13.490 2.291 0.227 0.471 0.810 0.476 CB 1.333 22 residues pruned to eliminate duplicates Z: 22 12.347 2.282 0.170 0.459 0.714 0.524 CB 1.472 22 residues pruned to eliminate duplicates Z: 23 13.261 2.296 0.278 0.450 0.727 0.545 CB 1.395 23 residues pruned to eliminate duplicates Z: 6 3.918 2.286 0.003 0.310 0.600 0.400 CB 1.573 6 residues pruned to eliminate duplicates Z: 22 10.776 2.273 0.089 0.396 0.810 0.429 CB 1.311 22 residues pruned to eliminate duplicates Z: 24 9.372 2.184 0.281 0.281 0.739 0.391 CB 1.210 23 residues pruned to eliminate duplicates Z: 6 5.113 1.822 0.265 0.651 0.800 0.400 N 1.077 6 residues pruned to eliminate duplicates Z: 24 15.444 2.047 0.430 0.414 0.870 0.478 CB 1.384 23 residues pruned to eliminate duplicates Z: 7 12.504 2.061 0.618 0.439 1.000 0.667 N 1.630 8 residues pruned to eliminate duplicates Z: 14 14.344 2.151 0.502 0.660 0.923 0.769 CB 1.150 14 residues pruned to eliminate duplicates Z: 10 9.233 2.125 0.545 0.449 0.778 0.556 N 1.270 10 residues pruned to eliminate duplicates Z: 10 14.191 2.158 0.849 0.394 0.778 0.778 CB 1.706 10 residues pruned to eliminate duplicates Z: 13 10.215 2.089 0.585 0.410 0.667 0.417 N 1.469 13 residues pruned to eliminate duplicates Z: 25 15.470 2.232 0.522 0.448 0.833 0.542 CB 1.177 25 residues pruned to eliminate duplicates Z: 23 15.221 2.194 0.347 0.464 0.864 0.500 CB 1.319 23 residues pruned to eliminate duplicates Z: 15 14.007 2.218 0.546 0.482 0.857 0.571 CB 1.297 15 residues pruned to eliminate duplicates Z: 23 14.760 2.215 0.376 0.417 0.864 0.455 CB 1.305 23 residues pruned to eliminate duplicates Z: 18 9.039 2.253 0.167 0.472 0.941 0.588 CB 0.911 18 residues pruned to eliminate duplicates Z: 25 13.435 2.203 0.335 0.429 0.833 0.542 CB 1.204 25 residues pruned to eliminate duplicates Z: 25 15.553 2.218 0.371 0.430 0.833 0.542 CB 1.347 25 residues pruned to eliminate duplicates Z: 28 11.700 2.146 0.329 0.356 0.741 0.407 CB 1.245 28 residues pruned to eliminate duplicates Z: 25 15.475 2.227 0.446 0.440 0.875 0.500 CB 1.193 25 residues pruned to eliminate duplicates Z: 24 15.571 2.202 0.427 0.460 0.870 0.565 CB 1.238 24 residues pruned to eliminate duplicates Z: 23 17.459 2.263 0.284 0.501 0.909 0.773 CB 1.408 23 residues pruned to eliminate duplicates Z: 10 9.373 2.226 0.155 0.511 0.889 0.667 CB 1.352 10 residues pruned to eliminate duplicates Z: 26 13.317 2.133 0.382 0.432 0.800 0.560 CB 1.212 26 residues pruned to eliminate duplicates Z: 24 16.331 2.185 0.493 0.415 0.870 0.478 CB 1.312 24 residues pruned to eliminate duplicates Z: 40 18.241 2.281 0.200 0.406 0.872 0.513 CB 1.350 40 residues pruned to eliminate duplicates Z: 16 9.392 2.331 0.059 0.262 0.867 0.267 CB 1.488 16 residues pruned to eliminate duplicates Z: 12 8.872 2.423 0.235 0.262 0.727 0.182 CB 1.613 12 residues pruned to eliminate duplicates Z: 39 17.498 2.260 0.304 0.386 0.842 0.526 CB 1.292 39 residues pruned to eliminate duplicates Z: 39 16.104 2.223 0.260 0.362 0.816 0.474 CB 1.327 39 residues pruned to eliminate duplicates Z: 27 17.464 2.256 0.328 0.398 0.846 0.308 CB 1.504 27 residues pruned to eliminate duplicates Z: 27 15.116 2.224 0.225 0.409 0.808 0.462 CB 1.481 27 residues pruned to eliminate duplicates Z: 14 8.141 2.312 0.049 0.306 0.769 0.308 CB 1.503 14 residues pruned to eliminate duplicates Z: 27 16.341 2.339 0.212 0.399 0.885 0.423 CB 1.422 27 residues pruned to eliminate duplicates Z: 16 10.404 2.352 0.261 0.317 0.867 0.400 CB 1.279 16 residues pruned to eliminate duplicates Z: 13 7.708 2.289 0.214 0.355 0.750 0.333 CB 1.249 13 residues pruned to eliminate duplicates Z: 27 16.097 2.351 0.135 0.416 0.885 0.462 CB 1.460 27 residues pruned to eliminate duplicates Z: 25 14.888 2.323 0.105 0.436 0.875 0.458 CB 1.444 25 residues pruned to eliminate duplicates Z: 26 15.471 2.307 0.152 0.429 0.920 0.480 CB 1.362 26 residues pruned to eliminate duplicates Z: 28 15.645 2.314 0.178 0.437 0.852 0.481 CB 1.385 28 residues pruned to eliminate duplicates Z: 26 14.628 2.229 0.240 0.373 0.920 0.360 CB 1.318 26 residues pruned to eliminate duplicates Z: 28 15.894 2.277 0.242 0.396 0.852 0.519 CB 1.418 28 residues pruned to eliminate duplicates Z: 26 16.760 2.331 0.155 0.446 0.880 0.600 CB 1.496 26 residues pruned to eliminate duplicates Z: 28 16.191 2.263 0.185 0.379 0.889 0.370 CB 1.487 28 residues pruned to eliminate duplicates Z: 27 16.004 2.248 0.286 0.401 0.846 0.462 CB 1.424 27 residues pruned to eliminate duplicates Z: 26 16.294 2.247 0.256 0.448 0.840 0.440 CB 1.451 26 residues pruned to eliminate duplicates Z: 25 19.199 2.265 0.307 0.460 0.875 0.542 CB 1.576 25 residues pruned to eliminate duplicates Z: 29 17.473 2.258 0.280 0.421 0.821 0.500 CB 1.510 29 residues pruned to eliminate duplicates Z: 28 18.881 2.268 0.290 0.405 0.889 0.593 CB 1.543 27 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 23 D: 54 CC for partial structure against native data = 16.55 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.763, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.841, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.931, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.924, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.916, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.907, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.900, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.893, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.889, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.883, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 960 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 14.594 2.226 0.196 0.414 0.833 0.500 CB 1.470 B: 20 14.522 2.319 0.128 0.440 0.895 0.474 CB 1.515 20 residues pruned to eliminate duplicates C: 7 3.676 1.669 0.126 0.247 0.833 0.500 N 1.284 D: 9 9.373 2.089 0.386 0.845 0.875 0.625 CB 0.973 E: 13 5.463 2.196 0.042 0.235 0.667 0.333 CB 1.408 F: 7 2.550 2.029 0.133 0.284 0.667 0.500 CB 0.866 G: 36 16.762 2.171 0.314 0.368 0.886 0.343 CB 1.292 13 residues pruned to eliminate duplicates H: 22 11.647 2.224 0.240 0.458 0.714 0.381 CB 1.346 22 residues pruned to eliminate duplicates I: 21 12.310 2.274 0.203 0.455 0.700 0.600 CB 1.505 21 residues pruned to eliminate duplicates J: 8 3.922 2.014 -0.168 0.550 0.857 0.429 CB 0.983 K: 6 5.358 2.335 -0.082 0.579 1.000 0.600 CB 1.036 7 residues pruned to eliminate duplicates L: 14 6.644 2.084 0.229 0.373 0.769 0.385 CB 1.072 M: 10 10.429 1.927 0.620 0.804 1.000 0.667 CB 0.854 9 residues pruned to eliminate duplicates N: 7 4.239 1.958 0.150 0.398 0.667 0.667 CB 1.284 O: 6 2.305 1.976 0.142 0.456 0.800 0.600 CB 0.597 P: 7 5.717 1.621 0.600 0.707 0.833 0.667 N 0.895 Q: 14 8.823 2.147 0.177 0.427 0.846 0.538 CB 1.234 14 residues pruned to eliminate duplicates R: 8 11.739 1.880 0.597 0.854 1.000 1.000 CB 1.091 S: 7 4.754 1.673 0.183 0.551 0.833 0.500 CB 1.120 7 residues pruned to eliminate duplicates T: 13 11.134 2.141 0.299 0.454 0.833 0.417 CB 1.453 5 residues pruned to eliminate duplicates U: 6 6.951 1.919 -0.009 0.792 1.000 0.600 CB 1.265 6 residues pruned to eliminate duplicates V: 8 10.844 1.930 0.328 0.836 1.000 0.857 CB 1.197 8 residues pruned to eliminate duplicates W: 6 3.133 2.238 -0.060 0.291 1.000 0.400 CB 0.842 X: 11 11.966 2.418 0.244 0.322 0.900 0.400 CB 1.699 10 residues pruned to eliminate duplicates Y: 8 10.998 1.889 0.412 0.876 1.000 1.000 CB 1.133 8 residues pruned to eliminate duplicates Z: 9 7.663 2.028 0.072 0.712 0.750 0.625 CB 1.372 9 residues pruned to eliminate duplicates Z: 28 17.113 2.273 0.160 0.407 0.926 0.519 CB 1.488 26 residues pruned to eliminate duplicates Z: 9 13.337 2.045 0.337 0.867 1.000 0.875 CB 1.261 10 residues pruned to eliminate duplicates Z: 15 11.787 2.090 0.490 0.405 0.786 0.500 CB 1.423 14 residues pruned to eliminate duplicates Z: 14 8.674 2.067 0.084 0.452 0.846 0.615 CB 1.333 14 residues pruned to eliminate duplicates Z: 15 12.688 2.432 0.059 0.517 0.857 0.643 CB 1.510 15 residues pruned to eliminate duplicates Z: 9 11.282 1.889 0.504 0.873 1.000 0.750 CB 1.023 9 residues pruned to eliminate duplicates Z: 8 5.325 1.800 0.155 0.390 0.714 0.429 CB 1.522 Z: 10 7.209 1.861 0.442 0.492 0.889 0.333 CB 1.016 Z: 12 11.760 2.408 -0.051 0.553 0.909 0.818 CB 1.622 12 residues pruned to eliminate duplicates Z: 26 16.011 2.095 0.499 0.456 0.840 0.560 CB 1.270 26 residues pruned to eliminate duplicates Z: 30 13.322 2.057 0.364 0.393 0.862 0.414 CB 1.146 30 residues pruned to eliminate duplicates Z: 9 6.817 2.189 0.213 0.298 0.750 0.375 CB 1.518 9 residues pruned to eliminate duplicates Z: 7 3.496 2.035 0.270 0.452 0.667 0.500 CB 0.870 Z: 6 4.803 1.767 0.465 0.259 0.800 0.400 CB 1.367 Z: 15 15.255 2.299 0.246 0.603 0.857 0.571 CB 1.506 15 residues pruned to eliminate duplicates Z: 15 6.725 2.044 0.243 0.375 0.643 0.429 CB 1.257 14 residues pruned to eliminate duplicates Z: 15 14.206 2.278 0.089 0.614 0.929 0.714 CB 1.479 15 residues pruned to eliminate duplicates Z: 26 14.174 2.258 0.218 0.359 0.840 0.360 CB 1.429 26 residues pruned to eliminate duplicates Z: 23 11.827 2.108 0.317 0.367 0.864 0.409 CB 1.213 23 residues pruned to eliminate duplicates Z: 18 14.534 2.150 0.200 0.556 0.941 0.647 CB 1.375 18 residues pruned to eliminate duplicates Z: 26 10.247 2.100 0.163 0.265 0.760 0.240 CB 1.443 26 residues pruned to eliminate duplicates Z: 8 4.640 1.845 0.670 0.339 0.571 0.286 CB 1.187 8 residues pruned to eliminate duplicates Z: 9 8.404 1.650 0.595 0.733 1.000 0.875 CB 0.916 9 residues pruned to eliminate duplicates Z: 7 4.131 1.839 0.227 0.206 0.833 0.333 CB 1.271 7 residues pruned to eliminate duplicates Z: 6 4.498 2.035 0.009 0.709 1.000 0.600 CB 0.811 6 residues pruned to eliminate duplicates Z: 10 11.265 1.974 0.768 0.837 1.000 0.556 CB 0.805 9 residues pruned to eliminate duplicates Z: 7 8.768 1.559 0.552 0.865 1.000 0.833 CB 1.083 Z: 7 9.353 2.211 0.591 0.716 0.833 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 12 9.991 2.119 0.153 0.521 0.818 0.364 CB 1.475 12 residues pruned to eliminate duplicates Z: 12 3.056 1.709 0.171 0.209 0.636 0.273 CB 1.021 Z: 6 5.982 1.842 0.140 0.772 0.800 0.800 CB 1.252 6 residues pruned to eliminate duplicates Z: 7 3.758 2.166 -0.129 0.622 0.667 0.333 CB 1.087 Z: 8 9.982 2.086 0.322 0.555 1.000 0.571 CB 1.297 7 residues pruned to eliminate duplicates Z: 7 6.280 1.840 0.209 0.802 1.000 1.000 CB 0.885 4 residues pruned to eliminate duplicates Z: 8 10.782 2.008 0.548 0.728 1.000 0.857 CB 1.068 8 residues pruned to eliminate duplicates Z: 23 11.326 2.057 0.225 0.389 0.818 0.409 CB 1.316 23 residues pruned to eliminate duplicates Z: 7 6.383 2.187 0.191 0.483 1.000 0.833 CB 1.018 12 residues pruned to eliminate duplicates Z: 10 11.477 2.118 0.448 0.714 0.889 0.556 CB 1.155 10 residues pruned to eliminate duplicates Z: 6 3.606 1.590 0.675 0.482 0.800 0.600 N 0.771 Z: 13 8.766 2.153 0.057 0.514 0.750 0.667 CB 1.462 13 residues pruned to eliminate duplicates Z: 6 3.258 1.863 0.307 0.294 0.800 0.200 CB 0.941 Z: 7 3.636 2.221 0.349 0.606 0.833 0.500 CB 0.537 7 residues pruned to eliminate duplicates Z: 9 6.537 1.455 0.962 0.657 0.875 0.500 CB 0.800 Z: 8 9.040 1.986 0.356 0.586 0.857 0.714 CB 1.364 8 residues pruned to eliminate duplicates Z: 8 4.221 1.478 0.486 0.842 0.857 0.857 CB 0.632 8 residues pruned to eliminate duplicates Z: 25 12.169 2.080 0.247 0.391 0.792 0.500 CB 1.358 25 residues pruned to eliminate duplicates Z: 18 13.620 2.197 0.284 0.499 0.824 0.588 CB 1.423 18 residues pruned to eliminate duplicates Z: 9 5.992 2.059 -0.036 0.517 0.875 0.250 CB 1.198 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 17.321 2.317 0.651 0.706 1.000 0.857 CB 1.418 9 residues pruned to eliminate duplicates Z: 9 13.929 2.189 0.810 0.813 1.000 0.750 CB 0.946 9 residues pruned to eliminate duplicates Z: 8 17.479 2.325 0.699 0.798 1.000 0.714 CB 1.288 8 residues pruned to eliminate duplicates Z: 9 14.689 2.194 0.704 0.832 1.000 0.750 CB 1.043 9 residues pruned to eliminate duplicates Z: 9 11.857 2.147 0.688 0.720 0.875 0.625 CB 1.084 9 residues pruned to eliminate duplicates Z: 10 11.277 2.005 0.679 0.620 0.889 0.556 CB 1.122 10 residues pruned to eliminate duplicates Z: 17 8.647 2.028 0.394 0.363 0.688 0.375 CB 1.290 17 residues pruned to eliminate duplicates Z: 6 3.005 1.901 0.202 0.232 0.600 0.400 O 1.339 6 residues pruned to eliminate duplicates Z: 22 14.712 2.284 0.072 0.442 0.905 0.476 CB 1.537 23 residues pruned to eliminate duplicates Z: 6 4.703 1.945 0.280 0.468 0.800 0.400 CB 1.092 6 residues pruned to eliminate duplicates Z: 20 12.537 2.320 0.061 0.428 0.842 0.474 CB 1.495 20 residues pruned to eliminate duplicates Z: 23 14.972 2.306 0.279 0.466 0.773 0.545 CB 1.450 23 residues pruned to eliminate duplicates Z: 24 14.259 2.306 0.164 0.412 0.783 0.478 CB 1.551 24 residues pruned to eliminate duplicates Z: 7 5.972 2.110 0.471 0.188 0.667 0.500 CB 1.712 7 residues pruned to eliminate duplicates Z: 7 3.812 2.166 -0.100 0.336 0.667 0.500 CB 1.434 7 residues pruned to eliminate duplicates Z: 23 15.542 2.314 0.327 0.435 0.773 0.409 CB 1.494 24 residues pruned to eliminate duplicates Z: 7 4.589 1.692 0.407 0.657 0.833 0.500 N 0.816 7 residues pruned to eliminate duplicates Z: 15 10.763 1.904 0.525 0.347 0.786 0.571 N 1.488 15 residues pruned to eliminate duplicates Z: 12 8.954 1.953 0.601 0.526 0.727 0.545 CB 1.157 12 residues pruned to eliminate duplicates Z: 17 10.852 2.121 0.277 0.305 0.812 0.375 CB 1.532 17 residues pruned to eliminate duplicates Z: 14 9.334 2.012 0.631 0.338 0.769 0.308 CB 1.223 14 residues pruned to eliminate duplicates Z: 12 8.815 1.980 0.615 0.375 0.636 0.364 CB 1.492 12 residues pruned to eliminate duplicates Z: 36 15.225 2.181 0.228 0.387 0.829 0.429 CB 1.307 36 residues pruned to eliminate duplicates Z: 24 15.481 2.175 0.491 0.470 0.826 0.565 CB 1.242 24 residues pruned to eliminate duplicates Z: 24 13.197 2.220 0.326 0.452 0.826 0.565 CB 1.189 24 residues pruned to eliminate duplicates Z: 16 14.511 2.145 0.444 0.489 0.867 0.333 CB 1.411 16 residues pruned to eliminate duplicates Z: 25 10.320 2.058 0.112 0.364 0.833 0.292 CB 1.278 25 residues pruned to eliminate duplicates Z: 25 8.794 2.129 0.124 0.322 0.750 0.292 CB 1.216 25 residues pruned to eliminate duplicates Z: 20 13.508 2.077 0.516 0.432 0.789 0.421 CB 1.338 20 residues pruned to eliminate duplicates Z: 30 12.024 2.185 0.270 0.337 0.828 0.414 CB 1.161 30 residues pruned to eliminate duplicates Z: 29 9.767 2.126 0.283 0.322 0.714 0.393 CB 1.153 29 residues pruned to eliminate duplicates Z: 26 11.229 2.131 0.175 0.357 0.880 0.440 CB 1.189 26 residues pruned to eliminate duplicates Z: 27 14.088 2.116 0.370 0.433 0.808 0.500 CB 1.264 27 residues pruned to eliminate duplicates Z: 21 8.855 2.113 0.391 0.282 0.700 0.300 CB 1.231 21 residues pruned to eliminate duplicates Z: 11 5.436 2.103 0.114 0.420 0.800 0.500 CB 0.997 11 residues pruned to eliminate duplicates Z: 40 18.077 2.247 0.181 0.400 0.846 0.487 CB 1.433 41 residues pruned to eliminate duplicates Z: 7 5.868 2.297 0.552 0.381 0.500 0.167 CB 1.525 7 residues pruned to eliminate duplicates Z: 29 15.985 2.217 0.302 0.387 0.857 0.429 CB 1.378 29 residues pruned to eliminate duplicates Z: 16 10.666 2.383 0.267 0.336 0.800 0.467 CB 1.363 16 residues pruned to eliminate duplicates Z: 27 17.577 2.321 0.203 0.434 0.885 0.462 CB 1.493 27 residues pruned to eliminate duplicates Z: 17 7.990 2.158 0.100 0.305 0.875 0.438 CB 1.195 17 residues pruned to eliminate duplicates Z: 12 9.089 2.388 0.043 0.278 0.909 0.455 CB 1.555 12 residues pruned to eliminate duplicates Z: 12 9.830 2.396 -0.004 0.352 1.000 0.455 CB 1.458 12 residues pruned to eliminate duplicates Z: 29 15.290 2.265 0.244 0.352 0.821 0.429 CB 1.464 29 residues pruned to eliminate duplicates Z: 29 16.823 2.197 0.203 0.400 0.964 0.429 CB 1.386 29 residues pruned to eliminate duplicates Z: 27 14.729 2.240 0.251 0.352 0.846 0.423 CB 1.429 27 residues pruned to eliminate duplicates Z: 15 10.545 2.195 0.350 0.490 0.786 0.500 CB 1.223 15 residues pruned to eliminate duplicates Z: 13 12.656 2.260 0.288 0.457 0.833 0.250 CB 1.573 15 residues pruned to eliminate duplicates Z: 6 5.979 1.984 0.598 0.456 0.600 0.200 N 1.471 6 residues pruned to eliminate duplicates Z: 27 18.010 2.332 0.210 0.412 0.923 0.423 CB 1.488 27 residues pruned to eliminate duplicates Z: 6 3.417 1.736 0.087 0.295 0.800 0.600 N 1.273 6 residues pruned to eliminate duplicates Z: 17 11.682 2.088 0.296 0.406 0.812 0.375 CB 1.466 14 residues pruned to eliminate duplicates Z: 6 2.775 1.647 0.502 0.278 0.600 0.200 N 1.075 6 residues pruned to eliminate duplicates Z: 13 13.955 2.208 0.331 0.527 0.833 0.333 CB 1.603 13 residues pruned to eliminate duplicates Z: 31 18.027 2.238 0.252 0.384 0.933 0.433 CB 1.422 32 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 9 B: 13 C: 23 D: 54 CC for partial structure against native data = 16.38 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.766, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.843, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.928, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.920, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.912, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.903, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.897, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.890, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.885, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.881, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 969 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 12.451 2.246 0.218 0.407 0.739 0.435 CB 1.416 B: 10 15.435 2.135 0.546 0.756 0.889 0.556 CB 1.396 C: 22 15.399 2.265 0.273 0.437 0.857 0.476 CB 1.451 22 residues pruned to eliminate duplicates D: 10 16.002 2.078 0.672 0.816 0.889 0.556 CB 1.312 10 residues pruned to eliminate duplicates E: 7 6.440 2.157 -0.013 0.578 1.000 0.333 CB 1.145 6 1.833 2.013 -0.198 0.704 1.000 0.600 CB 0.422 ? F: 16 6.944 2.287 0.145 0.295 0.733 0.333 CB 1.175 G: 6 3.128 1.886 0.085 0.846 1.000 0.800 CB 0.508 H: 6 12.828 1.956 1.003 0.716 0.800 0.600 N 1.504 I: 6 14.373 2.006 0.586 0.770 1.000 0.800 N 1.591 J: 9 7.024 2.231 0.263 0.666 0.875 0.500 CB 0.864 K: 6 3.859 1.749 -0.056 0.621 1.000 0.400 CB 0.933 L: 45 14.382 2.047 0.313 0.365 0.773 0.409 CB 1.207 26 residues pruned to eliminate duplicates M: 10 7.576 1.986 0.142 0.838 0.889 0.778 CB 0.936 N: 12 5.090 1.771 0.395 0.239 0.636 0.455 CB 1.321 O: 23 12.532 2.211 0.124 0.441 0.864 0.409 CB 1.323 23 residues pruned to eliminate duplicates P: 7 3.749 1.784 0.268 0.469 0.833 0.500 CB 0.838 Q: 9 16.392 2.106 0.346 0.888 1.000 0.875 CB 1.473 10 residues pruned to eliminate duplicates R: 6 7.024 1.937 0.296 0.789 1.000 0.800 CB 0.971 S: 10 15.315 2.121 0.549 0.800 0.889 0.778 CB 1.345 10 residues pruned to eliminate duplicates T: 7 5.425 1.659 0.532 0.503 0.833 0.333 N 1.043 7 residues pruned to eliminate duplicates U: 8 10.841 2.019 0.320 0.860 1.000 1.000 CB 1.130 8 residues pruned to eliminate duplicates V: 29 18.370 2.307 0.232 0.367 0.929 0.429 CB 1.517 21 residues pruned to eliminate duplicates W: 8 8.681 2.229 0.476 0.528 1.000 0.429 CB 0.970 X: 8 5.398 2.135 0.205 0.427 0.714 0.429 CB 1.198 Y: 28 14.192 2.250 0.134 0.334 0.889 0.407 CB 1.444 28 residues pruned to eliminate duplicates Z: 16 14.219 2.180 0.327 0.519 0.800 0.600 CB 1.556 17 residues pruned to eliminate duplicates Z: 28 17.899 2.324 0.245 0.405 0.852 0.481 CB 1.545 28 residues pruned to eliminate duplicates Z: 8 5.233 2.034 0.138 0.494 0.857 0.429 CB 1.003 8 residues pruned to eliminate duplicates Z: 27 17.541 2.105 0.351 0.429 0.885 0.538 CB 1.472 30 residues pruned to eliminate duplicates Z: 15 14.285 2.265 0.294 0.592 0.857 0.643 CB 1.392 15 residues pruned to eliminate duplicates Z: 6 4.309 1.502 0.561 0.298 0.800 0.600 CB 1.287 Z: 9 8.540 1.924 0.183 0.786 1.000 0.625 CB 1.031 Z: 15 14.120 2.287 0.147 0.575 0.857 0.571 CB 1.562 15 residues pruned to eliminate duplicates Z: 10 4.935 1.806 0.204 0.463 0.667 0.444 CB 1.178 Z: 13 4.415 2.080 0.138 0.260 0.667 0.167 CB 1.063 8 residues pruned to eliminate duplicates Z: 10 16.782 2.141 0.530 0.814 1.000 0.778 CB 1.300 10 residues pruned to eliminate duplicates Z: 10 10.183 1.942 0.418 0.821 1.000 0.778 CB 0.933 9 residues pruned to eliminate duplicates Z: 6 4.422 1.778 0.318 0.447 0.800 0.600 CB 1.114 Z: 12 6.940 2.037 0.150 0.410 0.727 0.455 CB 1.350 12 residues pruned to eliminate duplicates Z: 7 2.611 1.551 0.425 0.614 0.667 0.333 N 0.650 Z: 10 8.853 1.767 0.555 0.380 0.889 0.556 CB 1.372 Z: 10 12.728 2.038 0.425 0.885 1.000 0.778 CB 1.055 10 residues pruned to eliminate duplicates Z: 8 7.837 1.929 0.294 0.748 0.857 0.857 CB 1.109 8 residues pruned to eliminate duplicates Z: 9 4.699 1.974 0.132 0.357 0.750 0.375 CB 1.157 Z: 24 7.413 1.945 0.155 0.365 0.739 0.435 CB 1.076 24 residues pruned to eliminate duplicates Z: 28 12.737 2.260 0.107 0.335 0.815 0.519 CB 1.439 38 residues pruned to eliminate duplicates Z: 7 5.608 1.802 0.578 0.878 0.833 0.667 CB 0.702 Z: 11 4.351 1.960 0.056 0.329 0.700 0.200 CB 1.146 11 residues pruned to eliminate duplicates Z: 6 2.493 1.586 0.143 0.297 0.800 0.400 N 0.965 Z: 9 9.823 1.896 0.603 0.825 0.875 0.750 CB 0.986 7 residues pruned to eliminate duplicates Z: 9 20.494 2.086 0.896 0.844 1.000 0.875 CB 1.363 9 residues pruned to eliminate duplicates Z: 9 7.254 2.360 0.108 0.291 0.750 0.375 CB 1.653 9 residues pruned to eliminate duplicates Z: 10 11.625 2.282 0.350 0.378 0.889 0.333 CB 1.611 10 residues pruned to eliminate duplicates Z: 12 14.549 2.263 0.134 0.644 1.000 0.818 CB 1.494 12 residues pruned to eliminate duplicates Z: 6 2.275 1.293 0.544 0.444 0.600 0.400 CB 0.901 Z: 21 11.986 2.274 0.149 0.445 0.750 0.450 CB 1.447 21 residues pruned to eliminate duplicates Z: 12 3.428 1.824 0.219 0.209 0.727 0.545 CB 0.902 Z: 6 7.764 1.913 0.200 0.719 1.000 1.000 CB 1.241 Z: 9 9.287 2.014 0.482 0.639 0.875 0.375 CB 1.104 9 residues pruned to eliminate duplicates Z: 9 6.213 2.305 0.073 0.648 0.875 0.625 CB 0.884 9 residues pruned to eliminate duplicates Z: 10 10.854 2.056 0.288 0.770 0.889 0.778 CB 1.210 10 residues pruned to eliminate duplicates Z: 11 7.918 2.212 0.256 0.498 0.700 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 11 7.106 2.178 0.188 0.444 0.800 0.400 CB 1.151 14 residues pruned to eliminate duplicates Z: 6 4.459 1.987 0.103 0.669 1.000 0.400 CB 0.778 6 residues pruned to eliminate duplicates Z: 8 5.957 2.100 0.013 0.659 0.857 0.857 CB 1.065 8 residues pruned to eliminate duplicates Z: 6 5.398 1.833 0.211 0.563 0.800 0.600 CB 1.279 Z: 8 5.373 2.002 0.677 0.252 0.714 0.143 CB 1.126 6 residues pruned to eliminate duplicates Z: 14 5.375 1.990 -0.074 0.513 0.769 0.308 CB 1.037 14 residues pruned to eliminate duplicates Z: 29 18.251 2.303 0.246 0.361 0.929 0.571 CB 1.503 29 residues pruned to eliminate duplicates Z: 17 13.179 2.214 0.131 0.489 0.875 0.625 CB 1.521 17 residues pruned to eliminate duplicates Z: 24 17.359 2.334 0.159 0.415 0.913 0.391 CB 1.601 30 residues pruned to eliminate duplicates Z: 6 2.906 1.220 1.018 0.238 0.800 0.400 N 0.895 Z: 7 3.668 1.489 0.723 0.264 0.667 0.500 CB 1.146 Z: 8 4.445 1.888 0.419 0.352 0.571 0.286 CB 1.288 8 residues pruned to eliminate duplicates Z: 6 3.276 1.367 0.092 0.433 1.000 0.600 CB 1.052 Using tripeptides from previous cycle as seeds Z: 10 11.907 2.067 0.474 0.726 0.889 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 11 11.640 1.895 0.659 0.822 1.000 0.800 CB 0.886 11 residues pruned to eliminate duplicates Z: 10 11.469 2.078 0.465 0.740 0.889 0.778 CB 1.139 10 residues pruned to eliminate duplicates Z: 12 10.486 1.746 0.560 0.614 1.000 0.727 CB 1.042 12 residues pruned to eliminate duplicates Z: 9 15.081 2.191 0.704 0.698 0.875 0.750 CB 1.362 10 residues pruned to eliminate duplicates Z: 10 14.386 2.063 0.530 0.792 1.000 0.667 CB 1.176 10 residues pruned to eliminate duplicates Z: 6 13.548 2.030 0.582 0.772 1.000 0.600 CB 1.483 6 residues pruned to eliminate duplicates Z: 6 2.586 2.200 0.206 0.139 0.600 0.400 CB 1.137 6 residues pruned to eliminate duplicates Z: 45 17.390 2.152 0.249 0.403 0.841 0.455 CB 1.285 45 residues pruned to eliminate duplicates Z: 14 8.264 2.148 0.199 0.462 0.846 0.385 CB 1.093 11 residues pruned to eliminate duplicates Z: 6 2.097 1.698 0.436 0.280 0.800 0.600 N 0.617 Z: 6 8.223 2.031 0.438 0.728 1.000 0.400 N 1.026 16 residues pruned to eliminate duplicates Z: 7 11.615 2.106 0.895 0.460 0.833 0.500 N 1.485 7 residues pruned to eliminate duplicates Z: 55 20.458 2.195 0.282 0.398 0.796 0.352 CB 1.384 55 residues pruned to eliminate duplicates Z: 28 13.216 2.110 0.255 0.435 0.815 0.444 CB 1.261 28 residues pruned to eliminate duplicates Z: 20 12.007 2.059 0.310 0.395 0.842 0.526 CB 1.354 20 residues pruned to eliminate duplicates Z: 16 13.632 2.122 0.454 0.494 0.800 0.533 CB 1.436 16 residues pruned to eliminate duplicates Z: 29 12.423 2.097 0.222 0.382 0.786 0.429 CB 1.321 29 residues pruned to eliminate duplicates Z: 25 15.817 2.139 0.442 0.453 0.833 0.583 CB 1.319 25 residues pruned to eliminate duplicates Z: 27 13.500 2.132 0.311 0.407 0.769 0.500 CB 1.359 27 residues pruned to eliminate duplicates Z: 26 13.517 2.121 0.359 0.446 0.800 0.520 CB 1.239 26 residues pruned to eliminate duplicates Z: 36 17.057 2.202 0.234 0.374 0.857 0.371 CB 1.417 36 residues pruned to eliminate duplicates Z: 26 13.298 2.134 0.416 0.401 0.720 0.520 CB 1.356 26 residues pruned to eliminate duplicates Z: 26 15.718 2.110 0.233 0.474 0.920 0.480 CB 1.349 26 residues pruned to eliminate duplicates Z: 20 14.626 2.100 0.377 0.445 0.895 0.421 CB 1.372 20 residues pruned to eliminate duplicates Z: 31 13.974 2.260 0.250 0.366 0.833 0.367 CB 1.251 31 residues pruned to eliminate duplicates Z: 26 11.231 2.123 0.252 0.400 0.720 0.360 CB 1.304 26 residues pruned to eliminate duplicates Z: 12 4.040 2.072 0.045 0.340 0.727 0.455 CB 0.921 12 residues pruned to eliminate duplicates Z: 27 14.206 2.108 0.279 0.437 0.846 0.538 CB 1.304 27 residues pruned to eliminate duplicates Z: 27 15.456 2.121 0.485 0.425 0.846 0.500 CB 1.229 27 residues pruned to eliminate duplicates Z: 53 21.722 2.232 0.292 0.391 0.846 0.423 CB 1.386 52 residues pruned to eliminate duplicates Z: 9 12.250 2.105 0.433 0.538 1.000 0.625 CB 1.383 9 residues pruned to eliminate duplicates Z: 29 18.879 2.274 0.333 0.425 0.929 0.500 CB 1.371 29 residues pruned to eliminate duplicates Z: 6 13.578 2.231 0.448 0.582 1.000 0.800 CA 1.738 6 residues pruned to eliminate duplicates Z: 28 16.581 2.306 0.170 0.380 0.926 0.407 CB 1.451 28 residues pruned to eliminate duplicates Z: 28 17.724 2.264 0.265 0.372 0.889 0.333 CB 1.536 28 residues pruned to eliminate duplicates Z: 29 18.612 2.290 0.273 0.388 0.929 0.464 CB 1.464 29 residues pruned to eliminate duplicates Z: 29 17.856 2.294 0.241 0.358 0.929 0.321 CB 1.489 29 residues pruned to eliminate duplicates Z: 29 15.461 2.236 0.185 0.375 0.893 0.357 CB 1.412 29 residues pruned to eliminate duplicates Z: 28 16.641 2.308 0.190 0.360 0.926 0.370 CB 1.464 28 residues pruned to eliminate duplicates Z: 26 17.149 2.270 0.214 0.350 0.920 0.520 CB 1.591 26 residues pruned to eliminate duplicates Z: 26 18.082 2.310 0.286 0.402 0.880 0.480 CB 1.533 26 residues pruned to eliminate duplicates Z: 28 15.889 2.319 0.158 0.359 0.926 0.407 CB 1.431 28 residues pruned to eliminate duplicates Z: 16 10.211 2.214 0.259 0.378 0.933 0.467 CB 1.154 16 residues pruned to eliminate duplicates Z: 29 18.915 2.305 0.217 0.381 0.964 0.464 CB 1.501 29 residues pruned to eliminate duplicates Z: 25 15.279 2.288 0.155 0.343 0.958 0.375 CB 1.461 25 residues pruned to eliminate duplicates Z: 27 18.146 2.349 0.188 0.407 0.923 0.462 CB 1.524 27 residues pruned to eliminate duplicates Z: 55 23.019 2.238 0.266 0.384 0.889 0.537 CB 1.406 55 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 8 B: 23 C: 6 D: 9 E: 55 CC for partial structure against native data = 15.71 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.744, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.823, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.911, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.907, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.902, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.895, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.890, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.885, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.881, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.877, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 944 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 12.033 2.315 0.058 0.401 0.895 0.474 CB 1.398 B: 21 12.649 2.219 0.118 0.405 0.850 0.450 CB 1.482 21 residues pruned to eliminate duplicates C: 10 13.434 2.123 0.292 0.832 0.889 0.778 CB 1.379 D: 15 10.118 2.225 0.114 0.407 0.786 0.429 CB 1.531 15 residues pruned to eliminate duplicates E: 21 13.394 2.273 0.159 0.477 0.800 0.450 CB 1.454 20 residues pruned to eliminate duplicates F: 11 5.671 2.150 0.456 0.207 0.600 0.200 CB 1.352 G: 27 17.081 2.282 0.226 0.415 0.846 0.423 CB 1.546 H: 28 15.047 2.309 0.253 0.329 0.815 0.407 CB 1.481 39 residues pruned to eliminate duplicates I: 7 7.376 1.713 0.665 0.516 1.000 0.500 N 1.040 J: 9 5.260 2.112 0.011 0.435 0.875 0.500 CB 1.065 K: 6 6.943 1.759 0.529 0.628 0.800 0.600 CB 1.280 6 residues pruned to eliminate duplicates L: 7 3.224 1.985 0.148 0.578 0.833 0.667 CB 0.643 6 1.911 1.841 0.192 0.330 0.600 0.400 CB 0.782 ? M: 20 15.024 2.341 0.426 0.481 0.789 0.526 CB 1.333 22 residues pruned to eliminate duplicates N: 10 8.457 2.155 0.284 0.625 0.889 0.444 CB 1.019 O: 9 12.181 2.112 0.522 0.804 0.750 0.500 CB 1.369 P: 9 10.512 2.017 0.754 0.748 0.750 0.625 CB 1.122 9 residues pruned to eliminate duplicates Q: 14 10.086 2.064 0.311 0.548 1.000 0.538 CB 0.986 12 residues pruned to eliminate duplicates R: 10 15.825 2.165 0.673 0.791 0.889 0.667 CB 1.269 10 residues pruned to eliminate duplicates S: 8 9.993 2.345 0.224 0.554 1.000 0.571 CB 1.249 8 residues pruned to eliminate duplicates T: 11 11.749 1.978 0.309 0.825 1.000 0.800 CB 1.083 11 residues pruned to eliminate duplicates U: 12 5.474 1.917 0.172 0.341 0.727 0.273 CB 1.201 V: 8 4.470 1.971 0.066 0.509 0.714 0.571 CB 1.116 8 residues pruned to eliminate duplicates W: 26 15.427 2.284 0.199 0.365 0.960 0.520 CB 1.356 26 residues pruned to eliminate duplicates X: 7 4.992 2.003 0.259 0.561 0.667 0.500 CB 1.142 Y: 9 18.842 2.212 0.563 0.797 1.000 0.875 CB 1.485 9 residues pruned to eliminate duplicates Z: 27 17.342 2.339 0.132 0.417 0.962 0.385 CB 1.456 26 residues pruned to eliminate duplicates Z: 8 9.063 1.788 0.311 0.888 1.000 1.000 CB 1.052 Z: 9 12.342 2.174 0.401 0.824 0.875 0.750 CB 1.237 9 residues pruned to eliminate duplicates Z: 17 15.717 2.086 0.430 0.499 0.875 0.438 CB 1.507 17 residues pruned to eliminate duplicates Z: 9 4.674 1.967 0.204 0.445 0.625 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 6 2.504 2.090 0.017 0.809 1.000 0.600 CB 0.403 Z: 15 14.704 2.248 0.217 0.573 0.929 0.714 CB 1.442 15 residues pruned to eliminate duplicates Z: 8 8.685 2.034 0.748 0.325 0.714 0.714 CB 1.566 Z: 8 5.676 2.298 0.010 0.584 0.857 0.857 CB 0.995 8 residues pruned to eliminate duplicates Z: 10 11.958 2.092 0.120 0.888 1.000 1.000 CB 1.226 10 residues pruned to eliminate duplicates Z: 9 4.198 1.733 0.198 0.342 0.750 0.250 N 1.132 Z: 6 10.641 1.993 0.492 0.616 1.000 0.600 CB 1.435 5 residues pruned to eliminate duplicates Z: 10 10.451 2.396 0.135 0.350 1.000 0.333 CB 1.506 10 residues pruned to eliminate duplicates Z: 9 14.148 2.061 0.741 0.841 1.000 0.875 CB 1.040 9 residues pruned to eliminate duplicates Z: 16 10.383 2.123 0.139 0.543 0.867 0.667 CB 1.227 16 residues pruned to eliminate duplicates Z: 7 10.274 2.309 0.055 0.757 1.000 0.667 CB 1.369 12 residues pruned to eliminate duplicates Z: 7 2.537 2.116 -0.062 0.706 1.000 0.333 CB 0.433 7 residues pruned to eliminate duplicates Z: 20 12.084 2.052 0.409 0.428 0.789 0.368 CB 1.309 10 residues pruned to eliminate duplicates Z: 8 2.280 1.871 0.502 0.325 0.571 0.286 CB 0.650 Z: 11 8.150 1.879 0.533 0.456 0.700 0.300 N 1.338 11 residues pruned to eliminate duplicates Z: 27 16.463 2.345 0.159 0.373 0.885 0.385 CB 1.537 27 residues pruned to eliminate duplicates Z: 12 7.738 2.216 0.099 0.381 0.909 0.364 CB 1.196 12 residues pruned to eliminate duplicates Z: 10 11.075 2.409 -0.067 0.627 1.000 0.556 CB 1.458 10 residues pruned to eliminate duplicates Z: 10 15.857 2.156 0.366 0.852 0.889 0.778 CB 1.493 11 residues pruned to eliminate duplicates Z: 9 15.001 2.124 0.269 0.847 1.000 0.875 CB 1.460 9 residues pruned to eliminate duplicates Z: 29 11.645 2.086 0.282 0.383 0.750 0.286 CB 1.243 37 residues pruned to eliminate duplicates Z: 7 3.697 1.775 0.202 0.551 0.667 0.333 CB 1.010 7 residues pruned to eliminate duplicates Z: 18 12.245 1.974 0.533 0.505 0.824 0.353 CB 1.186 18 residues pruned to eliminate duplicates Z: 9 16.028 2.139 0.718 0.794 0.875 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 7 4.336 1.965 0.119 0.637 0.833 0.333 CB 0.850 Z: 8 7.711 2.210 0.295 0.392 0.714 0.714 N 1.598 8 residues pruned to eliminate duplicates Z: 12 4.264 1.714 0.075 0.292 0.909 0.545 CB 0.969 Z: 8 5.386 1.978 0.058 0.841 1.000 1.000 CB 0.725 6 residues pruned to eliminate duplicates Z: 8 7.814 1.843 0.313 0.705 0.857 0.857 CB 1.181 Z: 7 3.191 1.796 0.315 0.249 0.667 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 2.992 1.870 0.796 0.293 0.400 0.400 N 1.257 Z: 24 16.601 2.275 0.238 0.392 0.913 0.391 CB 1.510 24 residues pruned to eliminate duplicates Z: 6 3.984 1.846 0.288 0.451 0.800 0.600 CB 0.985 Z: 22 10.370 2.144 0.102 0.339 0.857 0.381 CB 1.331 22 residues pruned to eliminate duplicates Z: 6 5.966 1.737 0.434 0.517 0.800 0.400 CB 1.317 5 residues pruned to eliminate duplicates Z: 6 3.088 1.716 0.073 0.343 0.800 0.600 CB 1.111 Z: 6 3.835 1.619 0.315 0.694 0.800 0.600 CB 0.843 Z: 9 2.839 1.381 0.262 0.293 0.750 0.375 CB 0.968 Z: 9 5.829 1.759 0.474 0.846 1.000 0.875 CB 0.591 9 residues pruned to eliminate duplicates Z: 6 2.235 1.694 0.277 0.289 0.600 0.600 CB 0.976 Z: 7 2.431 1.341 -0.057 0.540 0.833 0.500 CB 0.905 Z: 18 11.601 2.296 0.130 0.445 0.824 0.529 CB 1.393 18 residues pruned to eliminate duplicates Z: 12 8.444 2.136 0.125 0.499 0.818 0.455 CB 1.296 12 residues pruned to eliminate duplicates Z: 9 4.285 1.813 0.501 0.404 0.750 0.500 CB 0.822 2 residues pruned to eliminate duplicates Z: 8 7.788 2.011 0.305 0.551 0.857 0.714 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 4.577 2.014 0.059 0.545 0.833 0.333 CB 1.006 6 1.147 1.279 0.261 0.336 0.800 0.400 CB 0.476 ? Z: 6 2.293 1.694 0.344 0.146 0.600 0.400 CB 1.162 Using tripeptides from previous cycle as seeds Z: 6 7.768 2.122 -0.018 0.441 1.000 0.800 O 1.772 6 residues pruned to eliminate duplicates Z: 19 13.950 2.258 0.267 0.435 0.778 0.389 CB 1.580 19 residues pruned to eliminate duplicates Z: 16 13.310 2.255 0.131 0.523 0.867 0.533 CB 1.519 16 residues pruned to eliminate duplicates Z: 22 13.554 2.303 0.275 0.422 0.810 0.429 CB 1.349 20 residues pruned to eliminate duplicates Z: 6 4.521 1.774 0.360 0.250 0.800 0.200 CB 1.397 6 residues pruned to eliminate duplicates Z: 22 12.591 2.223 0.184 0.389 0.810 0.333 CB 1.450 22 residues pruned to eliminate duplicates Z: 22 14.194 2.335 0.213 0.428 0.857 0.476 CB 1.375 22 residues pruned to eliminate duplicates Z: 11 5.553 2.141 0.232 0.233 0.700 0.200 CB 1.296 11 residues pruned to eliminate duplicates Z: 23 12.472 2.249 0.150 0.420 0.773 0.455 CB 1.447 23 residues pruned to eliminate duplicates Z: 21 14.538 2.357 0.169 0.437 0.850 0.550 CB 1.482 21 residues pruned to eliminate duplicates Z: 9 14.394 2.209 0.487 0.701 0.875 0.750 CB 1.473 9 residues pruned to eliminate duplicates Z: 10 12.783 2.066 0.622 0.721 0.889 0.889 CB 1.172 10 residues pruned to eliminate duplicates Z: 8 14.102 2.357 0.791 0.730 0.714 0.714 CB 1.437 8 residues pruned to eliminate duplicates Z: 9 9.045 2.152 0.577 0.692 0.750 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 10 10.971 2.060 0.512 0.642 0.778 0.778 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 11.619 2.287 0.441 0.704 0.750 0.625 CB 1.380 9 residues pruned to eliminate duplicates Z: 10 15.638 2.018 0.614 0.702 1.000 0.667 CB 1.332 10 residues pruned to eliminate duplicates Z: 25 10.250 2.092 0.268 0.377 0.708 0.375 CB 1.269 25 residues pruned to eliminate duplicates Z: 17 10.291 2.171 0.223 0.443 0.688 0.438 CB 1.494 17 residues pruned to eliminate duplicates Z: 19 13.022 2.132 0.290 0.463 0.778 0.500 CB 1.490 17 residues pruned to eliminate duplicates Z: 6 5.918 1.933 0.271 0.676 0.800 0.400 N 1.146 6 residues pruned to eliminate duplicates Z: 28 16.031 2.126 0.457 0.412 0.815 0.519 CB 1.341 28 residues pruned to eliminate duplicates Z: 14 21.195 2.206 0.708 0.678 0.923 0.615 CB 1.435 14 residues pruned to eliminate duplicates Z: 27 14.801 2.189 0.327 0.396 0.808 0.346 CB 1.380 27 residues pruned to eliminate duplicates Z: 18 12.084 2.149 0.324 0.440 0.765 0.588 CB 1.434 18 residues pruned to eliminate duplicates Z: 37 14.089 2.145 0.325 0.426 0.778 0.444 CB 1.148 28 residues pruned to eliminate duplicates Z: 11 18.963 2.058 0.976 0.846 1.000 0.500 CB 1.095 11 residues pruned to eliminate duplicates Z: 20 11.171 1.930 0.372 0.460 0.789 0.421 CB 1.277 20 residues pruned to eliminate duplicates Z: 29 14.675 2.122 0.371 0.400 0.786 0.393 CB 1.348 29 residues pruned to eliminate duplicates Z: 54 22.263 2.258 0.264 0.431 0.849 0.547 CB 1.356 54 residues pruned to eliminate duplicates Z: 22 12.874 2.111 0.382 0.484 0.762 0.571 CB 1.284 22 residues pruned to eliminate duplicates Z: 26 14.060 2.203 0.248 0.455 0.800 0.440 CB 1.339 26 residues pruned to eliminate duplicates Z: 26 16.395 2.183 0.423 0.443 0.800 0.400 CB 1.400 26 residues pruned to eliminate duplicates Z: 54 18.288 2.182 0.313 0.338 0.755 0.245 CB 1.387 54 residues pruned to eliminate duplicates Z: 26 14.150 2.165 0.395 0.473 0.840 0.520 CB 1.146 26 residues pruned to eliminate duplicates Z: 29 12.356 2.158 0.323 0.403 0.714 0.393 CB 1.268 29 residues pruned to eliminate duplicates Z: 31 13.817 2.172 0.317 0.396 0.800 0.400 CB 1.231 31 residues pruned to eliminate duplicates Z: 26 17.073 2.191 0.475 0.451 0.840 0.520 CB 1.323 37 residues pruned to eliminate duplicates Z: 7 2.466 1.762 0.218 0.372 0.833 0.167 CB 0.645 Z: 7 8.207 2.515 0.135 0.456 0.667 0.167 CB 1.841 7 residues pruned to eliminate duplicates Z: 24 14.786 2.365 0.149 0.380 0.826 0.391 CB 1.561 24 residues pruned to eliminate duplicates Z: 40 14.076 2.237 0.075 0.367 0.821 0.410 CB 1.317 40 residues pruned to eliminate duplicates Z: 15 9.522 2.397 0.183 0.221 0.786 0.286 CB 1.585 15 residues pruned to eliminate duplicates Z: 28 14.169 2.293 0.177 0.342 0.815 0.444 CB 1.474 28 residues pruned to eliminate duplicates Z: 27 16.261 2.324 0.088 0.428 1.000 0.462 CB 1.358 27 residues pruned to eliminate duplicates Z: 26 18.899 2.351 0.219 0.418 0.960 0.320 CB 1.497 26 residues pruned to eliminate duplicates Z: 27 19.036 2.321 0.263 0.415 0.962 0.385 CB 1.448 34 residues pruned to eliminate duplicates Z: 9 9.886 2.232 0.462 0.404 0.750 0.500 CB 1.579 9 residues pruned to eliminate duplicates Z: 28 17.053 2.335 0.192 0.374 0.926 0.370 CB 1.457 28 residues pruned to eliminate duplicates Z: 16 11.317 2.219 0.215 0.440 0.867 0.400 CB 1.331 16 residues pruned to eliminate duplicates Z: 27 18.372 2.310 0.215 0.408 0.962 0.500 CB 1.471 27 residues pruned to eliminate duplicates Z: 6 6.378 2.238 0.555 0.217 0.600 0.200 CB 1.907 6 residues pruned to eliminate duplicates Z: 28 19.631 2.354 0.178 0.413 0.963 0.407 CB 1.549 28 residues pruned to eliminate duplicates 100 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 21 D: 9 E: 55 CC for partial structure against native data = 15.09 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.743, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.823, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.906, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.903, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.901, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.894, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.889, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.884, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.880, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.876, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 960 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 14.347 2.263 0.270 0.412 0.857 0.476 CB 1.393 B: 22 12.986 2.293 0.225 0.407 0.810 0.381 CB 1.374 22 residues pruned to eliminate duplicates C: 10 15.495 2.116 0.441 0.804 0.889 0.667 CB 1.461 D: 6 10.737 1.890 0.354 0.846 1.000 0.800 CA 1.394 E: 21 16.153 2.364 0.253 0.425 0.850 0.400 CB 1.550 21 residues pruned to eliminate duplicates F: 10 11.089 1.958 0.256 0.788 0.778 0.556 CB 1.500 10 residues pruned to eliminate duplicates G: 28 18.479 2.356 0.207 0.400 0.926 0.407 CB 1.500 6 residues pruned to eliminate duplicates H: 10 18.381 2.065 0.587 0.873 1.000 0.778 CB 1.361 10 residues pruned to eliminate duplicates I: 22 14.483 2.286 0.294 0.424 0.857 0.381 CB 1.348 22 residues pruned to eliminate duplicates J: 27 18.530 2.342 0.319 0.382 0.923 0.423 CB 1.445 27 residues pruned to eliminate duplicates K: 38 16.968 2.194 0.250 0.403 0.892 0.514 CB 1.262 28 residues pruned to eliminate duplicates L: 14 16.031 2.392 0.366 0.542 0.769 0.538 CB 1.697 15 residues pruned to eliminate duplicates M: 54 19.732 2.207 0.249 0.382 0.830 0.528 CB 1.344 48 residues pruned to eliminate duplicates N: 9 9.387 2.278 0.145 0.669 0.875 0.750 CB 1.244 O: 6 8.411 1.535 0.822 0.540 1.000 0.400 O 1.293 6 residues pruned to eliminate duplicates P: 15 15.272 2.322 0.253 0.521 0.857 0.571 CB 1.604 15 residues pruned to eliminate duplicates Q: 29 16.278 2.231 0.241 0.402 0.857 0.500 CB 1.436 27 residues pruned to eliminate duplicates R: 7 5.964 2.294 -0.085 0.561 1.000 0.333 CB 1.093 S: 8 12.793 1.858 0.526 0.828 1.000 0.714 O 1.284 T: 19 11.248 2.289 0.045 0.451 0.778 0.500 CB 1.498 19 residues pruned to eliminate duplicates U: 9 5.589 2.173 0.042 0.458 0.875 0.750 CB 1.041 7 residues pruned to eliminate duplicates V: 11 11.318 2.062 0.166 0.826 0.900 0.800 CB 1.247 11 residues pruned to eliminate duplicates W: 23 10.560 2.175 0.104 0.440 0.818 0.455 CB 1.219 23 residues pruned to eliminate duplicates X: 27 15.560 2.297 0.200 0.354 0.962 0.462 CB 1.349 27 residues pruned to eliminate duplicates Y: 10 5.699 1.911 0.123 0.402 0.889 0.667 CB 1.104 10 residues pruned to eliminate duplicates Z: 7 9.703 2.204 0.193 0.795 1.000 1.000 CB 1.163 7 residues pruned to eliminate duplicates Z: 11 7.580 2.169 0.109 0.461 0.800 0.500 CB 1.297 9 residues pruned to eliminate duplicates Z: 8 9.432 1.824 0.581 0.836 1.000 0.714 CB 0.925 8 residues pruned to eliminate duplicates Z: 12 4.976 1.943 0.432 0.278 0.545 0.455 CB 1.270 12 residues pruned to eliminate duplicates Z: 6 5.132 1.838 0.303 0.694 1.000 0.800 CB 0.802 Z: 16 6.713 1.968 0.322 0.292 0.733 0.267 CB 1.147 16 residues pruned to eliminate duplicates Z: 21 14.704 2.386 0.178 0.424 0.850 0.450 CB 1.490 21 residues pruned to eliminate duplicates Z: 7 11.236 1.733 0.519 0.788 1.000 0.500 CB 1.354 Z: 9 7.741 2.276 0.068 0.536 0.875 0.625 CB 1.242 8 residues pruned to eliminate duplicates Z: 6 10.847 2.213 0.462 0.775 1.000 1.000 CB 1.176 6 residues pruned to eliminate duplicates Z: 22 13.457 2.232 0.110 0.440 0.857 0.571 CB 1.472 22 residues pruned to eliminate duplicates 6 1.869 1.864 0.173 0.708 0.800 0.800 CB 0.396 ? Z: 6 10.689 1.981 0.907 0.737 1.000 0.800 CB 1.023 Z: 7 7.958 2.258 0.078 0.760 1.000 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 9 8.295 2.151 0.100 0.647 0.875 0.750 CB 1.236 9 residues pruned to eliminate duplicates Z: 13 10.175 1.982 0.725 0.377 0.667 0.417 CB 1.470 13 residues pruned to eliminate duplicates Z: 26 17.998 2.160 0.443 0.425 0.840 0.560 CB 1.486 26 residues pruned to eliminate duplicates Z: 10 11.051 1.934 0.347 0.759 0.889 0.222 CB 1.263 Z: 21 11.752 2.156 0.334 0.439 0.750 0.500 CB 1.297 21 residues pruned to eliminate duplicates Z: 8 11.447 2.204 0.429 0.844 1.000 0.857 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 11.133 1.990 0.507 0.854 1.000 0.857 CB 1.036 9 residues pruned to eliminate duplicates Z: 9 12.406 2.196 0.602 0.807 1.000 0.375 CB 0.954 10 residues pruned to eliminate duplicates Z: 8 12.939 2.196 0.705 0.763 0.714 0.714 CB 1.448 8 residues pruned to eliminate duplicates Z: 9 11.508 1.889 0.519 0.784 0.875 0.750 CB 1.262 7 residues pruned to eliminate duplicates Z: 9 4.190 2.043 -0.142 0.614 1.000 0.750 CB 0.759 9 residues pruned to eliminate duplicates Z: 10 16.605 2.085 0.610 0.874 0.889 0.667 CB 1.350 10 residues pruned to eliminate duplicates Z: 36 11.871 2.096 0.316 0.282 0.743 0.343 CB 1.252 35 residues pruned to eliminate duplicates Z: 27 13.582 2.103 0.280 0.422 0.808 0.500 CB 1.329 27 residues pruned to eliminate duplicates Z: 10 10.100 1.780 0.588 0.899 1.000 0.889 CB 0.851 9 residues pruned to eliminate duplicates Z: 8 4.238 1.523 0.682 0.367 0.571 0.429 O 1.263 Z: 11 13.118 1.967 0.578 0.821 0.800 0.600 CB 1.265 11 residues pruned to eliminate duplicates 7 0.634 1.076 0.489 0.289 0.667 0.333 N 0.307 ? Z: 6 6.814 1.633 0.716 0.573 0.800 0.600 O 1.267 Z: 6 3.730 1.515 0.275 0.703 1.000 0.400 CB 0.717 Z: 12 7.986 2.196 0.154 0.418 0.818 0.455 CB 1.266 11 residues pruned to eliminate duplicates Z: 36 13.995 2.126 0.213 0.315 0.857 0.429 CB 1.313 43 residues pruned to eliminate duplicates Z: 7 12.905 1.915 0.430 0.843 1.000 0.833 CB 1.433 7 residues pruned to eliminate duplicates Z: 12 7.053 1.974 0.063 0.501 0.818 0.364 CB 1.238 12 residues pruned to eliminate duplicates Z: 8 3.232 1.665 -0.024 0.588 0.714 0.571 O 0.967 Z: 27 17.391 2.298 0.257 0.433 0.923 0.538 CB 1.371 27 residues pruned to eliminate duplicates Z: 7 4.722 2.007 0.275 0.313 0.667 0.167 CB 1.390 Z: 11 6.783 2.261 0.110 0.394 0.800 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 6 10.536 1.856 0.620 0.805 1.000 1.000 CB 1.200 5 residues pruned to eliminate duplicates Z: 20 13.552 1.956 0.394 0.508 0.842 0.474 CB 1.344 21 residues pruned to eliminate duplicates Z: 20 13.362 2.291 0.273 0.405 0.789 0.579 CB 1.472 20 residues pruned to eliminate duplicates Z: 7 5.978 1.935 0.020 0.542 1.000 0.500 CB 1.186 Z: 25 10.014 2.133 0.247 0.292 0.792 0.292 CB 1.225 25 residues pruned to eliminate duplicates Z: 6 3.347 1.312 0.685 0.431 0.800 0.800 N 0.909 Z: 27 15.255 2.294 0.252 0.340 0.846 0.385 CB 1.466 27 residues pruned to eliminate duplicates Z: 13 8.347 2.047 0.368 0.290 0.833 0.417 CB 1.307 Z: 6 2.559 1.501 0.399 0.444 1.000 0.600 CB 0.578 7 1.797 1.629 -0.109 0.305 0.667 0.333 CB 0.941 ? Z: 9 8.431 1.788 0.312 0.600 1.000 0.625 CB 1.156 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.173 2.140 0.413 0.580 0.900 0.600 CB 0.987 11 residues pruned to eliminate duplicates Z: 13 9.963 2.121 0.240 0.487 0.833 0.500 CB 1.330 13 residues pruned to eliminate duplicates Z: 6 4.689 1.736 0.796 0.346 0.600 0.400 N 1.324 Z: 6 6.540 1.923 0.090 0.430 1.000 1.000 O 1.501 6 residues pruned to eliminate duplicates Z: 21 14.399 2.370 0.281 0.429 0.800 0.550 CB 1.427 21 residues pruned to eliminate duplicates Z: 14 15.078 2.421 0.171 0.569 0.846 0.692 CB 1.632 14 residues pruned to eliminate duplicates Z: 21 14.617 2.391 0.209 0.468 0.800 0.550 CB 1.459 21 residues pruned to eliminate duplicates Z: 20 16.676 2.394 0.197 0.470 0.947 0.474 CB 1.452 20 residues pruned to eliminate duplicates Z: 22 12.993 2.280 0.212 0.434 0.810 0.333 CB 1.357 22 residues pruned to eliminate duplicates Z: 18 12.203 2.402 0.108 0.468 0.824 0.529 CB 1.395 18 residues pruned to eliminate duplicates Z: 7 5.696 2.097 0.242 0.289 0.833 0.167 CB 1.357 7 residues pruned to eliminate duplicates Z: 21 13.883 2.280 0.211 0.481 0.850 0.350 CB 1.348 22 residues pruned to eliminate duplicates 6 1.779 1.825 0.414 0.125 0.400 0.000 CB 1.233 ? Z: 8 14.548 2.188 0.398 0.848 1.000 0.857 CB 1.334 8 residues pruned to eliminate duplicates Z: 8 17.368 2.159 0.722 0.820 1.000 0.857 CB 1.338 8 residues pruned to eliminate duplicates Z: 10 15.713 2.138 0.581 0.805 1.000 0.778 CB 1.187 10 residues pruned to eliminate duplicates Z: 11 11.428 1.974 0.534 0.721 0.900 0.800 CB 1.086 11 residues pruned to eliminate duplicates Z: 12 8.817 1.820 0.446 0.556 0.909 0.545 CB 1.051 12 residues pruned to eliminate duplicates Z: 11 5.854 1.683 0.652 0.256 0.700 0.500 O 1.258 11 residues pruned to eliminate duplicates Z: 10 11.868 2.062 0.489 0.735 0.889 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 7 11.421 1.927 0.556 0.599 1.000 0.333 N 1.415 7 residues pruned to eliminate duplicates Z: 16 18.355 2.209 0.507 0.540 0.933 0.600 CB 1.467 29 residues pruned to eliminate duplicates Z: 6 7.701 1.862 0.500 0.610 0.800 0.200 CB 1.388 6 residues pruned to eliminate duplicates Z: 26 15.595 2.205 0.283 0.450 0.840 0.600 CB 1.381 26 residues pruned to eliminate duplicates Z: 16 16.424 2.227 0.384 0.512 0.933 0.600 CB 1.456 16 residues pruned to eliminate duplicates Z: 14 11.124 2.099 0.493 0.453 0.769 0.231 CB 1.343 14 residues pruned to eliminate duplicates Z: 27 15.325 2.218 0.366 0.404 0.846 0.385 CB 1.297 27 residues pruned to eliminate duplicates Z: 26 14.835 2.206 0.333 0.442 0.840 0.480 CB 1.275 26 residues pruned to eliminate duplicates Z: 25 15.791 2.206 0.354 0.463 0.833 0.458 CB 1.345 25 residues pruned to eliminate duplicates Z: 27 14.248 2.216 0.351 0.392 0.846 0.346 CB 1.237 27 residues pruned to eliminate duplicates Z: 55 19.986 2.259 0.260 0.389 0.796 0.407 CB 1.350 56 residues pruned to eliminate duplicates Z: 11 17.164 2.000 0.928 0.805 0.900 0.500 CB 1.199 11 residues pruned to eliminate duplicates Z: 16 17.111 2.192 0.551 0.501 0.867 0.533 CB 1.498 16 residues pruned to eliminate duplicates Z: 27 15.232 2.195 0.340 0.425 0.808 0.615 CB 1.359 27 residues pruned to eliminate duplicates Z: 26 14.854 2.196 0.440 0.442 0.800 0.520 CB 1.247 26 residues pruned to eliminate duplicates Z: 19 18.118 2.181 0.587 0.491 0.833 0.556 CB 1.495 19 residues pruned to eliminate duplicates Z: 19 15.618 2.198 0.455 0.484 0.833 0.500 CB 1.404 19 residues pruned to eliminate duplicates Z: 27 15.180 2.192 0.437 0.418 0.808 0.500 CB 1.275 27 residues pruned to eliminate duplicates Z: 25 17.198 2.201 0.540 0.450 0.833 0.500 CB 1.309 25 residues pruned to eliminate duplicates Z: 9 5.564 2.206 0.172 0.404 0.750 0.250 CB 1.121 9 residues pruned to eliminate duplicates Z: 31 12.783 2.178 0.229 0.356 0.833 0.400 CB 1.221 31 residues pruned to eliminate duplicates Z: 8 3.307 2.293 -0.171 0.358 0.857 0.143 CB 0.894 8 residues pruned to eliminate duplicates Z: 6 5.466 2.302 0.094 0.596 1.000 0.600 CB 0.885 6 residues pruned to eliminate duplicates Z: 9 5.518 2.223 -0.064 0.397 0.875 0.500 CB 1.195 9 residues pruned to eliminate duplicates Z: 9 4.278 2.149 -0.004 0.432 0.750 0.625 CB 1.012 9 residues pruned to eliminate duplicates Z: 13 5.028 2.311 0.036 0.367 0.583 0.333 CB 1.199 13 residues pruned to eliminate duplicates Z: 7 6.135 2.221 0.362 0.248 0.667 0.167 CB 1.660 7 residues pruned to eliminate duplicates Z: 20 9.162 2.191 0.275 0.276 0.737 0.211 CB 1.316 20 residues pruned to eliminate duplicates Z: 8 6.668 2.232 0.274 0.285 0.714 0.143 CB 1.580 8 residues pruned to eliminate duplicates Z: 18 6.787 2.205 0.214 0.277 0.647 0.118 CB 1.224 18 residues pruned to eliminate duplicates Z: 25 13.135 2.199 0.276 0.327 0.833 0.458 CB 1.386 25 residues pruned to eliminate duplicates Z: 24 13.526 2.345 0.184 0.425 0.826 0.478 CB 1.330 24 residues pruned to eliminate duplicates Z: 25 17.500 2.387 0.135 0.467 0.958 0.542 CB 1.423 27 residues pruned to eliminate duplicates Z: 6 12.608 2.143 0.519 0.568 1.000 0.200 CA 1.622 6 residues pruned to eliminate duplicates Z: 13 8.211 2.438 0.114 0.283 0.917 0.167 CB 1.216 13 residues pruned to eliminate duplicates Z: 25 16.212 2.355 0.225 0.430 0.875 0.458 CB 1.409 25 residues pruned to eliminate duplicates Z: 27 20.272 2.338 0.309 0.415 0.962 0.423 CB 1.478 25 residues pruned to eliminate duplicates Z: 9 11.779 2.376 0.289 0.499 0.875 0.625 CB 1.555 9 residues pruned to eliminate duplicates Z: 27 19.562 2.356 0.319 0.431 0.885 0.462 CB 1.499 27 residues pruned to eliminate duplicates Z: 6 8.905 2.047 0.647 0.540 0.800 0.400 N 1.420 6 residues pruned to eliminate duplicates Z: 26 16.587 2.351 0.262 0.408 0.840 0.360 CB 1.466 26 residues pruned to eliminate duplicates Z: 27 16.397 2.310 0.233 0.420 0.923 0.423 CB 1.330 27 residues pruned to eliminate duplicates Z: 27 15.988 2.345 0.195 0.370 0.846 0.346 CB 1.521 27 residues pruned to eliminate duplicates Z: 25 20.481 2.389 0.293 0.459 0.958 0.417 CB 1.472 25 residues pruned to eliminate duplicates Z: 27 16.769 2.351 0.251 0.358 0.885 0.346 CB 1.473 27 residues pruned to eliminate duplicates Z: 26 12.633 2.171 0.302 0.390 0.680 0.400 CB 1.477 26 residues pruned to eliminate duplicates Z: 27 17.666 2.333 0.255 0.418 0.885 0.385 CB 1.457 27 residues pruned to eliminate duplicates Z: 27 19.104 2.340 0.318 0.409 0.885 0.423 CB 1.511 27 residues pruned to eliminate duplicates Z: 24 13.868 2.292 0.122 0.342 0.913 0.435 CB 1.462 24 residues pruned to eliminate duplicates Z: 28 19.328 2.317 0.346 0.349 0.926 0.407 CB 1.518 28 residues pruned to eliminate duplicates Z: 27 16.737 2.348 0.192 0.374 0.885 0.423 CB 1.517 27 residues pruned to eliminate duplicates Z: 28 15.034 2.347 0.189 0.401 0.778 0.444 CB 1.479 28 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 9 B: 20 C: 9 D: 55 CC for partial structure against native data = 12.25 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.829, Connect. = 0.772 for dens.mod. cycle 1 = 0.300, Contrast = 0.937, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.996, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.976, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.957, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.939, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.926, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.915, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.904, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.896, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 957 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.142 1.956 0.316 0.777 1.000 0.600 CB 1.457 B: 10 13.003 2.022 0.281 0.750 0.889 0.667 CB 1.506 10 residues pruned to eliminate duplicates C: 19 13.619 2.259 0.276 0.527 0.778 0.500 CB 1.395 D: 7 13.168 2.020 0.437 0.618 1.000 0.667 CB 1.657 E: 10 4.818 1.786 0.194 0.433 0.889 0.556 CB 0.908 F: 7 3.726 2.442 -0.085 0.336 0.667 0.500 CB 1.221 7 residues pruned to eliminate duplicates G: 21 12.461 2.177 0.135 0.434 0.900 0.450 CB 1.343 21 residues pruned to eliminate duplicates H: 7 6.896 1.825 0.395 0.544 0.833 0.333 CB 1.271 I: 15 9.625 2.362 -0.058 0.284 0.929 0.357 CB 1.589 11 residues pruned to eliminate duplicates J: 24 19.503 2.270 0.255 0.409 0.957 0.348 CB 1.642 10 residues pruned to eliminate duplicates K: 7 10.232 2.230 0.080 0.845 1.000 0.667 CB 1.289 7 residues pruned to eliminate duplicates L: 8 2.682 2.237 -0.068 0.315 0.571 0.429 CB 1.044 8 residues pruned to eliminate duplicates M: 10 10.995 2.059 0.102 0.839 0.889 0.889 CB 1.357 10 residues pruned to eliminate duplicates N: 9 5.245 2.258 0.341 0.181 0.625 0.250 CB 1.438 9 residues pruned to eliminate duplicates O: 7 5.753 2.387 0.295 0.349 0.667 0.333 CB 1.342 7 residues pruned to eliminate duplicates P: 9 12.368 2.038 0.394 0.761 1.000 0.625 CB 1.221 Q: 7 4.510 1.677 0.293 0.250 0.833 0.667 CB 1.359 R: 22 15.137 2.298 0.103 0.343 0.952 0.524 CB 1.623 22 residues pruned to eliminate duplicates S: 6 2.438 2.327 0.114 0.254 0.600 0.400 CB 0.930 6 residues pruned to eliminate duplicates T: 15 14.447 2.207 0.278 0.576 1.000 0.429 CB 1.272 15 residues pruned to eliminate duplicates U: 9 4.998 2.110 0.368 0.284 0.500 0.250 N 1.563 9 residues pruned to eliminate duplicates V: 18 9.851 2.161 0.166 0.382 0.824 0.412 CB 1.306 18 residues pruned to eliminate duplicates W: 19 14.314 2.272 0.143 0.510 0.889 0.500 CB 1.448 19 residues pruned to eliminate duplicates X: 14 3.637 1.865 -0.031 0.273 0.615 0.231 CB 1.175 Y: 8 5.930 2.104 0.025 0.461 0.714 0.429 CB 1.515 15 residues pruned to eliminate duplicates Z: 8 5.198 2.090 0.164 0.493 0.857 0.571 CB 0.949 Z: 10 7.447 1.947 0.335 0.303 0.778 0.333 O 1.529 10 residues pruned to eliminate duplicates Z: 6 11.888 2.055 0.641 0.790 0.800 0.800 N 1.527 6 residues pruned to eliminate duplicates Z: 8 8.333 2.021 0.295 0.779 0.857 0.714 CB 1.098 8 residues pruned to eliminate duplicates Z: 8 7.844 2.157 0.120 0.609 0.857 0.571 CB 1.292 14 residues pruned to eliminate duplicates Z: 8 7.240 1.966 0.057 0.715 1.000 1.000 CB 1.083 Z: 6 3.222 1.595 0.391 0.483 1.000 0.200 CB 0.661 Z: 6 7.782 2.142 0.434 0.548 0.800 0.600 CB 1.351 Z: 8 3.106 1.786 0.141 0.600 0.714 0.571 CB 0.733 Z: 8 4.057 1.796 -0.084 0.595 1.000 0.857 CB 0.852 8 residues pruned to eliminate duplicates Z: 10 10.117 2.221 0.059 0.467 0.889 0.556 CB 1.668 10 residues pruned to eliminate duplicates Z: 6 3.572 1.410 0.620 0.570 0.800 0.400 CB 0.817 Z: 8 9.321 2.049 0.401 0.684 1.000 0.714 CB 1.036 12 residues pruned to eliminate duplicates Z: 6 2.798 1.286 0.489 0.354 0.800 0.400 O 0.957 Z: 8 11.886 1.937 0.723 0.789 1.000 0.714 CB 1.045 8 residues pruned to eliminate duplicates Z: 6 7.796 1.955 0.705 0.384 1.000 0.400 O 1.183 Z: 6 5.812 1.487 0.278 0.854 0.800 0.400 O 1.263 Z: 7 6.593 1.859 0.248 0.377 0.833 0.333 O 1.588 Z: 7 4.137 2.091 -0.016 0.672 1.000 0.667 CB 0.700 8 residues pruned to eliminate duplicates Z: 8 8.754 1.800 0.179 0.588 1.000 0.714 O 1.434 14 residues pruned to eliminate duplicates Z: 7 2.195 1.387 -0.013 0.596 0.833 0.667 CB 0.717 Z: 7 6.518 2.121 0.384 0.590 1.000 0.333 CB 0.832 6 residues pruned to eliminate duplicates Z: 7 7.456 1.940 0.792 0.642 0.833 0.500 CB 0.920 7 residues pruned to eliminate duplicates Z: 6 4.144 2.031 -0.044 0.431 0.800 0.400 N 1.282 7 1.346 2.212 0.080 0.182 0.667 0.500 CB 0.506 ? Z: 6 4.607 1.069 0.846 0.787 1.000 0.600 N 0.811 4 residues pruned to eliminate duplicates Z: 7 3.606 1.777 0.335 0.369 0.833 0.500 CB 0.857 5 residues pruned to eliminate duplicates Z: 8 3.887 1.502 0.374 0.653 0.857 0.571 CB 0.720 7 1.261 1.646 0.411 0.342 0.500 0.500 CB 0.527 ? Z: 6 5.006 1.844 0.310 0.349 0.800 0.400 N 1.365 5 residues pruned to eliminate duplicates Z: 6 6.040 2.413 0.025 0.529 0.800 0.200 CB 1.327 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.545 2.096 0.203 0.599 0.857 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 9 10.704 2.075 0.198 0.598 1.000 0.500 CB 1.387 9 residues pruned to eliminate duplicates Z: 6 4.447 2.047 -0.042 0.392 0.800 0.600 CB 1.422 6 residues pruned to eliminate duplicates Z: 21 14.423 2.227 0.231 0.476 0.850 0.500 CB 1.418 19 residues pruned to eliminate duplicates Z: 6 6.105 1.795 0.198 0.393 1.000 0.800 O 1.422 6 residues pruned to eliminate duplicates Z: 14 11.033 2.162 0.294 0.449 0.846 0.462 CB 1.363 14 residues pruned to eliminate duplicates Z: 13 10.776 2.196 0.380 0.488 0.833 0.667 CB 1.246 13 residues pruned to eliminate duplicates Z: 20 13.369 2.258 0.280 0.444 0.842 0.368 CB 1.336 20 residues pruned to eliminate duplicates Z: 6 4.133 1.566 0.676 0.433 0.800 0.600 CB 0.943 6 residues pruned to eliminate duplicates Z: 20 15.140 2.291 0.201 0.444 0.947 0.526 CB 1.413 21 residues pruned to eliminate duplicates Z: 6 6.907 2.003 0.319 0.360 1.000 0.600 CB 1.360 7 residues pruned to eliminate duplicates Z: 8 10.082 1.931 0.521 0.821 1.000 0.857 CB 0.982 8 residues pruned to eliminate duplicates Z: 9 6.238 1.823 0.273 0.649 0.875 0.625 CB 0.946 9 residues pruned to eliminate duplicates Z: 8 11.101 2.185 0.550 0.769 0.857 0.857 CB 1.139 8 residues pruned to eliminate duplicates Z: 7 9.462 2.082 0.663 0.745 1.000 0.833 CB 0.897 7 residues pruned to eliminate duplicates Z: 8 12.119 2.196 0.631 0.736 0.857 0.571 CB 1.206 9 residues pruned to eliminate duplicates Z: 9 13.410 2.037 0.688 0.796 1.000 0.750 CB 1.064 8 residues pruned to eliminate duplicates Z: 9 13.641 2.044 0.787 0.768 0.875 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 6 6.160 1.596 0.542 0.477 1.000 0.400 CB 1.145 Z: 12 7.189 1.730 0.231 0.597 0.818 0.636 CB 1.133 14 residues pruned to eliminate duplicates Z: 10 6.184 2.010 0.022 0.615 0.889 0.667 CB 1.013 10 residues pruned to eliminate duplicates Z: 8 3.127 1.825 0.133 0.379 0.571 0.286 CB 1.138 8 residues pruned to eliminate duplicates Z: 7 5.895 1.866 0.282 0.612 0.833 0.833 CB 1.086 7 residues pruned to eliminate duplicates Z: 13 12.225 1.937 0.473 0.480 0.917 0.583 CB 1.377 10 residues pruned to eliminate duplicates Z: 11 13.916 1.966 0.462 0.771 0.900 0.500 CB 1.338 15 residues pruned to eliminate duplicates Z: 9 9.544 2.105 0.352 0.799 0.875 0.625 CB 1.043 9 residues pruned to eliminate duplicates Z: 12 6.412 1.979 0.177 0.526 0.818 0.364 CB 0.989 18 residues pruned to eliminate duplicates Z: 11 7.510 2.075 0.244 0.473 0.800 0.400 CB 1.182 11 residues pruned to eliminate duplicates Z: 10 10.008 2.103 0.421 0.545 0.889 0.444 CB 1.201 10 residues pruned to eliminate duplicates Z: 10 6.519 2.095 0.119 0.531 0.778 0.556 CB 1.156 10 residues pruned to eliminate duplicates Z: 25 10.524 1.944 0.359 0.429 0.833 0.500 CB 1.051 27 residues pruned to eliminate duplicates Z: 10 8.461 2.052 0.409 0.399 0.778 0.222 N 1.396 10 residues pruned to eliminate duplicates Z: 6 3.646 2.521 0.393 0.104 0.400 0.000 N 1.920 6 residues pruned to eliminate duplicates 6 1.902 2.449 -0.225 0.268 0.400 0.000 CB 1.458 ? Z: 23 16.707 2.365 0.246 0.473 0.773 0.455 CB 1.607 23 residues pruned to eliminate duplicates Z: 12 10.214 2.510 0.360 0.330 0.727 0.364 CB 1.494 12 residues pruned to eliminate duplicates Z: 13 10.505 2.468 0.651 0.304 0.583 0.167 CB 1.586 13 residues pruned to eliminate duplicates Z: 24 16.525 2.256 0.284 0.441 0.826 0.435 CB 1.531 24 residues pruned to eliminate duplicates Z: 24 16.705 2.334 0.377 0.466 0.739 0.522 CB 1.517 24 residues pruned to eliminate duplicates Z: 24 11.688 2.252 0.172 0.386 0.739 0.304 CB 1.410 24 residues pruned to eliminate duplicates Z: 28 19.235 2.210 0.319 0.422 0.926 0.444 CB 1.487 25 residues pruned to eliminate duplicates Z: 10 9.994 2.048 0.459 0.564 0.778 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 12 6.183 2.212 -0.167 0.390 0.818 0.364 CB 1.390 12 residues pruned to eliminate duplicates Z: 24 17.374 2.240 0.342 0.400 0.870 0.435 CB 1.539 24 residues pruned to eliminate duplicates Z: 6 5.390 1.828 0.433 0.726 0.600 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 24 14.443 2.190 0.275 0.385 0.826 0.304 CB 1.475 24 residues pruned to eliminate duplicates Z: 27 16.143 2.166 0.301 0.431 0.923 0.577 CB 1.307 27 residues pruned to eliminate duplicates Z: 16 12.320 2.042 0.195 0.520 0.933 0.467 CB 1.370 16 residues pruned to eliminate duplicates Z: 25 13.268 2.201 0.109 0.352 0.875 0.333 CB 1.488 25 residues pruned to eliminate duplicates Z: 26 15.163 2.163 0.318 0.348 0.800 0.480 CB 1.568 26 residues pruned to eliminate duplicates Z: 16 13.329 2.035 0.231 0.531 0.933 0.467 CB 1.428 16 residues pruned to eliminate duplicates Z: 16 11.551 1.976 0.190 0.439 0.933 0.400 CB 1.447 16 residues pruned to eliminate duplicates Z: 23 14.397 2.155 0.295 0.388 0.818 0.409 CB 1.514 23 residues pruned to eliminate duplicates Z: 25 13.403 2.179 0.106 0.334 0.917 0.417 CB 1.486 25 residues pruned to eliminate duplicates Z: 17 9.938 2.012 0.204 0.325 0.812 0.375 CB 1.530 17 residues pruned to eliminate duplicates Z: 28 15.971 2.174 0.191 0.320 0.926 0.481 CB 1.565 28 residues pruned to eliminate duplicates 85 residues left after pruning, divided into chains as follows: A: 9 B: 19 C: 9 D: 20 E: 28 CC for partial structure against native data = 14.72 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.771, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.862, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.944, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.933, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.924, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.912, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.903, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.894, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.887, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.880, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 946 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 180 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.681 2.248 0.278 0.825 0.889 0.889 CB 1.644 B: 18 11.504 2.380 0.165 0.425 0.824 0.412 CB 1.321 C: 6 8.456 2.117 0.483 0.601 0.600 0.600 CA 1.823 D: 20 11.140 2.289 0.159 0.431 0.789 0.579 CB 1.310 19 residues pruned to eliminate duplicates E: 10 7.633 2.118 0.286 0.499 0.889 0.667 CB 1.052 F: 10 10.603 2.059 0.372 0.560 0.889 0.778 CB 1.328 G: 7 5.271 1.783 0.277 0.592 0.833 0.667 N 1.039 H: 6 5.915 1.955 0.087 0.596 1.000 0.800 CB 1.137 I: 9 13.314 2.184 0.612 0.776 0.875 0.625 CB 1.197 9 residues pruned to eliminate duplicates J: 9 12.962 2.090 0.629 0.776 0.875 0.625 CB 1.206 K: 6 2.577 2.048 -0.175 0.456 0.600 0.600 CB 1.188 6 residues pruned to eliminate duplicates L: 7 15.190 1.930 0.776 0.720 1.000 0.500 N 1.483 6 residues pruned to eliminate duplicates M: 9 6.096 2.127 0.089 0.294 0.875 0.500 CB 1.339 8 residues pruned to eliminate duplicates N: 8 8.430 2.328 0.258 0.705 0.714 0.714 CB 1.263 10 residues pruned to eliminate duplicates O: 6 10.051 2.151 0.778 0.474 0.800 0.400 O 1.508 6 residues pruned to eliminate duplicates P: 10 11.100 2.060 0.377 0.722 0.889 0.556 CB 1.201 10 residues pruned to eliminate duplicates Q: 10 5.535 2.001 0.182 0.413 0.778 0.444 CB 1.098 10 residues pruned to eliminate duplicates R: 20 14.387 2.345 0.286 0.449 0.842 0.474 CB 1.369 20 residues pruned to eliminate duplicates S: 8 9.594 2.079 0.295 0.752 0.857 0.571 CB 1.254 8 residues pruned to eliminate duplicates T: 6 9.110 2.265 -0.003 0.641 1.000 0.800 CB 1.581 U: 27 19.959 2.356 0.224 0.432 0.885 0.462 CB 1.645 7 residues pruned to eliminate duplicates V: 7 6.164 1.760 0.674 0.653 0.833 0.667 CB 0.889 W: 7 9.248 2.066 0.400 0.782 0.833 0.833 CB 1.222 X: 15 10.887 2.220 0.092 0.497 0.929 0.571 CB 1.296 13 residues pruned to eliminate duplicates Y: 9 10.165 2.047 0.441 0.714 0.875 0.750 CB 1.147 9 residues pruned to eliminate duplicates Z: 19 11.926 2.284 0.171 0.503 0.833 0.556 CB 1.257 19 residues pruned to eliminate duplicates Z: 12 7.016 2.276 0.128 0.329 0.636 0.273 CB 1.562 12 residues pruned to eliminate duplicates Z: 9 6.238 2.047 0.282 0.352 1.000 0.375 CB 0.986 8 residues pruned to eliminate duplicates Z: 8 2.998 2.093 -0.216 0.490 0.714 0.571 CB 0.977 8 residues pruned to eliminate duplicates Z: 8 6.127 1.832 0.438 0.445 0.714 0.429 N 1.302 Z: 15 8.409 2.253 -0.032 0.381 0.786 0.500 CB 1.489 15 residues pruned to eliminate duplicates Z: 29 21.818 2.344 0.342 0.422 0.893 0.571 CB 1.592 28 residues pruned to eliminate duplicates Z: 7 5.478 1.941 0.358 0.435 0.833 0.500 CB 1.090 6 residues pruned to eliminate duplicates 6 1.938 1.333 0.388 0.519 0.600 0.600 CB 0.766 ? Z: 7 9.999 1.988 0.384 0.785 0.833 0.500 CB 1.386 7 residues pruned to eliminate duplicates Z: 8 4.959 2.050 0.328 0.579 0.857 0.286 CB 0.744 Z: 9 4.905 1.589 0.399 0.477 0.875 0.375 CB 0.913 Z: 7 3.936 2.032 0.037 0.638 0.833 0.667 CB 0.804 Z: 7 9.393 1.582 0.790 0.783 1.000 0.500 N 1.055 Z: 14 15.563 2.324 0.279 0.549 1.000 0.615 CB 1.384 14 residues pruned to eliminate duplicates Z: 19 11.249 2.223 0.119 0.420 0.944 0.611 CB 1.227 19 residues pruned to eliminate duplicates Z: 10 9.180 2.012 0.256 0.665 1.000 0.667 CB 1.039 10 residues pruned to eliminate duplicates Z: 6 5.149 2.031 0.009 0.601 0.800 0.800 CB 1.275 Z: 20 14.002 2.322 0.202 0.481 0.789 0.579 CB 1.486 21 residues pruned to eliminate duplicates Z: 7 6.188 1.996 0.469 0.691 0.667 0.667 CB 1.085 Z: 11 19.696 2.206 0.822 0.837 0.900 0.600 CB 1.287 10 residues pruned to eliminate duplicates Z: 6 3.934 1.393 0.646 0.506 0.800 0.800 N 0.954 Z: 8 7.590 1.924 0.436 0.537 0.714 0.429 O 1.401 9 residues pruned to eliminate duplicates Z: 6 2.551 1.966 0.003 0.633 1.000 0.800 CB 0.511 6 residues pruned to eliminate duplicates Z: 7 2.345 1.694 -0.029 0.244 0.833 0.167 CB 0.938 6 1.657 2.087 0.235 0.280 0.800 0.600 CB 0.461 ? Z: 37 17.971 2.276 0.201 0.374 0.833 0.556 CB 1.504 34 residues pruned to eliminate duplicates Z: 18 9.922 2.316 0.046 0.518 0.765 0.471 CB 1.276 18 residues pruned to eliminate duplicates Z: 6 10.009 2.077 0.197 0.584 1.000 0.200 CB 1.661 6 residues pruned to eliminate duplicates Z: 7 12.613 2.240 0.622 0.820 1.000 0.667 CB 1.073 9 residues pruned to eliminate duplicates Z: 28 17.488 2.350 0.252 0.342 0.778 0.519 CB 1.746 28 residues pruned to eliminate duplicates Z: 8 3.512 1.717 0.097 0.455 0.857 0.714 CB 0.861 Z: 26 22.911 2.358 0.415 0.448 0.920 0.560 CB 1.574 26 residues pruned to eliminate duplicates Z: 11 11.023 2.286 0.246 0.399 0.900 0.300 CB 1.513 11 residues pruned to eliminate duplicates Z: 10 5.251 1.745 0.228 0.785 0.778 0.778 CB 0.817 Z: 6 2.435 1.584 0.315 0.486 0.800 0.800 CB 0.663 Z: 17 10.806 2.262 0.187 0.238 0.875 0.438 CB 1.559 17 residues pruned to eliminate duplicates Z: 8 2.956 1.525 0.005 0.362 0.714 0.429 CB 1.183 Z: 9 15.998 2.370 0.288 0.596 1.000 0.500 CB 1.691 9 residues pruned to eliminate duplicates Z: 16 13.893 2.207 0.254 0.471 0.867 0.733 CB 1.540 16 residues pruned to eliminate duplicates Z: 7 5.530 1.771 0.283 0.634 0.833 0.333 CB 1.052 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 10.658 2.331 0.298 0.600 1.000 0.667 CB 1.307 7 residues pruned to eliminate duplicates Z: 6 5.745 2.095 0.083 0.476 0.800 0.800 N 1.452 6 residues pruned to eliminate duplicates Z: 15 16.873 2.381 0.275 0.533 0.929 0.500 CB 1.549 15 residues pruned to eliminate duplicates Z: 15 12.247 2.333 0.094 0.501 0.857 0.571 CB 1.495 15 residues pruned to eliminate duplicates Z: 14 10.189 2.352 0.024 0.518 0.769 0.615 CB 1.498 14 residues pruned to eliminate duplicates Z: 13 15.531 2.405 0.252 0.491 1.000 0.500 CB 1.503 13 residues pruned to eliminate duplicates Z: 19 14.069 2.339 0.274 0.453 0.833 0.444 CB 1.401 19 residues pruned to eliminate duplicates Z: 6 2.560 1.771 0.681 0.279 0.600 0.400 CB 0.822 6 residues pruned to eliminate duplicates Z: 21 14.631 2.360 0.184 0.460 0.850 0.450 CB 1.435 21 residues pruned to eliminate duplicates Z: 19 14.473 2.350 0.229 0.456 0.889 0.500 CB 1.390 19 residues pruned to eliminate duplicates Z: 21 13.903 2.332 0.150 0.456 0.850 0.500 CB 1.427 21 residues pruned to eliminate duplicates Z: 21 12.726 2.304 0.202 0.469 0.800 0.450 CB 1.325 21 residues pruned to eliminate duplicates Z: 20 12.636 2.315 0.297 0.368 0.842 0.579 CB 1.322 20 residues pruned to eliminate duplicates Z: 9 12.990 1.987 0.537 0.848 1.000 0.875 CB 1.116 7 residues pruned to eliminate duplicates Z: 8 21.678 2.205 0.954 0.827 1.000 0.857 CB 1.433 9 residues pruned to eliminate duplicates Z: 8 19.985 2.228 0.791 0.837 1.000 0.857 CB 1.416 8 residues pruned to eliminate duplicates Z: 8 12.417 2.248 0.480 0.693 0.857 0.714 CB 1.379 8 residues pruned to eliminate duplicates Z: 9 11.475 2.096 0.570 0.722 0.875 0.625 CB 1.153 9 residues pruned to eliminate duplicates Z: 9 10.997 1.967 0.579 0.692 0.875 0.750 CB 1.200 9 residues pruned to eliminate duplicates Z: 8 16.208 2.245 0.660 0.801 1.000 0.857 CB 1.263 8 residues pruned to eliminate duplicates Z: 7 11.305 2.036 0.706 0.656 0.833 0.833 CA 1.379 7 residues pruned to eliminate duplicates Z: 12 12.995 2.229 0.328 0.627 0.818 0.545 CB 1.436 12 residues pruned to eliminate duplicates Z: 12 15.910 2.115 0.670 0.649 0.909 0.636 CB 1.300 12 residues pruned to eliminate duplicates Z: 13 11.111 2.076 0.452 0.612 0.833 0.417 CB 1.148 13 residues pruned to eliminate duplicates Z: 11 13.492 2.262 0.447 0.586 0.800 0.500 CB 1.500 11 residues pruned to eliminate duplicates Z: 10 17.723 2.344 0.625 0.658 0.778 0.556 CB 1.723 10 residues pruned to eliminate duplicates Z: 11 15.375 2.281 0.593 0.593 0.800 0.500 CB 1.530 11 residues pruned to eliminate duplicates Z: 12 10.368 2.190 0.290 0.599 0.818 0.545 CB 1.230 12 residues pruned to eliminate duplicates Z: 19 9.514 2.147 0.241 0.431 0.667 0.444 CB 1.356 17 residues pruned to eliminate duplicates Z: 6 4.502 2.244 -0.188 0.260 1.000 0.200 CB 1.454 6 residues pruned to eliminate duplicates Z: 28 21.286 2.321 0.240 0.412 0.926 0.444 CB 1.686 28 residues pruned to eliminate duplicates Z: 8 21.043 2.473 0.642 0.445 1.000 0.286 CB 2.071 8 residues pruned to eliminate duplicates Z: 29 14.706 2.283 0.120 0.319 0.857 0.464 CB 1.548 29 residues pruned to eliminate duplicates Z: 15 13.325 2.477 0.245 0.344 0.929 0.429 CB 1.474 15 residues pruned to eliminate duplicates Z: 32 20.230 2.231 0.293 0.377 0.935 0.484 CB 1.534 32 residues pruned to eliminate duplicates Z: 40 15.962 2.218 0.169 0.355 0.821 0.513 CB 1.405 40 residues pruned to eliminate duplicates Z: 30 21.445 2.297 0.338 0.369 0.931 0.448 CB 1.601 30 residues pruned to eliminate duplicates Z: 27 18.256 2.354 0.244 0.369 0.846 0.462 CB 1.663 27 residues pruned to eliminate duplicates Z: 28 18.492 2.354 0.156 0.376 0.926 0.407 CB 1.612 28 residues pruned to eliminate duplicates Z: 28 20.616 2.366 0.223 0.390 0.926 0.519 CB 1.665 28 residues pruned to eliminate duplicates Z: 18 13.197 2.109 0.233 0.397 0.941 0.412 CB 1.458 18 residues pruned to eliminate duplicates Z: 6 3.260 1.629 0.158 0.297 0.800 0.800 O 1.212 6 residues pruned to eliminate duplicates Z: 28 16.906 2.266 0.293 0.368 0.815 0.444 CB 1.571 28 residues pruned to eliminate duplicates Z: 28 25.252 2.367 0.351 0.433 0.963 0.481 CB 1.692 28 residues pruned to eliminate duplicates Z: 30 18.357 2.331 0.247 0.341 0.828 0.414 CB 1.686 30 residues pruned to eliminate duplicates Z: 10 11.882 2.048 0.557 0.469 0.889 0.444 CB 1.442 10 residues pruned to eliminate duplicates Z: 29 20.779 2.324 0.225 0.387 0.929 0.536 CB 1.676 29 residues pruned to eliminate duplicates Z: 30 20.347 2.307 0.291 0.361 0.897 0.379 CB 1.643 30 residues pruned to eliminate duplicates Z: 28 21.593 2.352 0.287 0.403 0.926 0.444 CB 1.640 28 residues pruned to eliminate duplicates 89 residues left after pruning, divided into chains as follows: A: 10 B: 21 C: 8 D: 50 CC for partial structure against native data = 14.22 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.758, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.843, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.919, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.911, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.902, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.892, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.883, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.876, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.869, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.864, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 935 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.748 2.073 0.525 0.836 0.727 0.727 CB 1.350 B: 23 13.182 2.230 0.095 0.495 0.909 0.409 CB 1.273 C: 12 17.248 2.144 0.804 0.780 0.727 0.727 CB 1.444 11 residues pruned to eliminate duplicates D: 10 11.102 2.258 0.052 0.643 0.889 0.667 CB 1.533 E: 8 9.679 1.714 1.044 0.643 0.857 0.571 CB 1.066 F: 6 14.405 1.985 0.649 0.692 1.000 0.600 CA 1.651 G: 7 3.892 2.057 1.065 0.843 0.833 0.667 CB 0.334 H: 11 18.197 2.203 0.363 0.889 1.000 0.700 CB 1.380 12 residues pruned to eliminate duplicates I: 18 8.161 2.220 0.206 0.307 0.706 0.471 CB 1.298 J: 13 12.240 1.834 0.590 0.494 0.750 0.333 N 1.626 K: 6 7.235 2.361 0.165 0.472 0.800 0.800 CB 1.512 6 residues pruned to eliminate duplicates L: 6 5.044 1.718 0.186 0.586 0.800 0.400 CA 1.273 5 residues pruned to eliminate duplicates M: 8 5.530 2.270 -0.047 0.545 0.857 0.571 CB 1.078 8 residues pruned to eliminate duplicates N: 7 9.991 1.956 0.220 0.764 0.833 0.333 CB 1.623 O: 6 3.272 1.968 0.062 0.683 1.000 0.800 CB 0.592 P: 22 12.722 2.285 0.403 0.433 0.714 0.429 CB 1.299 22 residues pruned to eliminate duplicates Q: 21 14.660 2.374 0.264 0.463 0.800 0.550 CB 1.419 23 residues pruned to eliminate duplicates R: 17 10.364 2.121 0.133 0.486 0.812 0.562 CB 1.345 16 residues pruned to eliminate duplicates S: 8 7.805 2.210 0.159 0.485 1.000 0.571 CB 1.169 T: 8 12.728 1.857 0.693 0.677 0.857 0.429 N 1.517 7 residues pruned to eliminate duplicates U: 23 12.153 2.242 0.081 0.422 0.864 0.500 CB 1.343 23 residues pruned to eliminate duplicates V: 26 13.433 2.242 0.214 0.323 0.840 0.320 CB 1.428 25 residues pruned to eliminate duplicates W: 10 7.692 2.048 0.218 0.645 1.000 0.889 CB 0.898 8 residues pruned to eliminate duplicates X: 8 10.726 2.223 0.124 0.733 1.000 0.429 CB 1.316 10 residues pruned to eliminate duplicates Y: 10 10.834 2.192 0.210 0.630 0.889 0.667 CB 1.356 10 residues pruned to eliminate duplicates Z: 8 5.062 2.207 0.038 0.370 0.857 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 7 6.574 2.149 0.078 0.629 1.000 0.667 CB 1.026 7 residues pruned to eliminate duplicates Z: 11 15.944 2.206 0.407 0.824 0.900 0.900 CB 1.363 11 residues pruned to eliminate duplicates Z: 30 19.699 2.357 0.155 0.398 0.897 0.414 CB 1.668 27 residues pruned to eliminate duplicates Z: 6 3.961 1.906 0.263 0.432 0.600 0.400 CB 1.316 Z: 6 5.185 1.836 0.370 0.581 0.800 0.800 CB 1.067 Z: 11 14.956 2.187 0.458 0.822 0.900 0.800 CB 1.246 11 residues pruned to eliminate duplicates Z: 11 19.119 2.186 0.767 0.846 0.900 0.900 CB 1.292 11 residues pruned to eliminate duplicates Z: 11 14.533 2.141 0.465 0.665 0.900 0.700 CB 1.398 10 residues pruned to eliminate duplicates Z: 11 12.975 2.113 0.288 0.636 0.900 0.700 CB 1.474 11 residues pruned to eliminate duplicates Z: 11 8.236 1.876 0.462 0.517 0.700 0.600 N 1.334 11 residues pruned to eliminate duplicates Z: 6 3.533 2.106 0.147 0.696 0.800 0.800 CB 0.684 Z: 14 14.314 2.313 0.186 0.568 1.000 0.769 CB 1.355 14 residues pruned to eliminate duplicates Z: 8 18.069 2.267 0.590 0.824 1.000 0.857 CB 1.431 8 residues pruned to eliminate duplicates Z: 26 22.417 2.345 0.323 0.452 0.920 0.560 CB 1.651 26 residues pruned to eliminate duplicates Z: 6 6.068 1.626 0.959 0.477 0.600 0.400 CB 1.453 Z: 15 15.088 2.321 0.058 0.500 1.000 0.500 CB 1.642 15 residues pruned to eliminate duplicates Z: 6 6.101 1.919 0.166 0.650 0.800 0.800 CB 1.327 6 residues pruned to eliminate duplicates Z: 6 11.195 2.148 0.415 0.744 1.000 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 6 4.857 1.957 -0.135 0.807 1.000 1.000 CB 0.982 Z: 7 6.957 1.995 0.621 0.707 1.000 0.500 CB 0.727 7 residues pruned to eliminate duplicates Z: 7 4.414 1.905 0.187 0.544 0.833 0.667 CB 0.916 Z: 29 24.331 2.315 0.333 0.442 0.929 0.536 CB 1.703 29 residues pruned to eliminate duplicates Z: 8 5.247 1.931 0.123 0.521 0.714 0.571 N 1.254 Z: 28 20.714 2.367 0.249 0.384 0.926 0.556 CB 1.648 28 residues pruned to eliminate duplicates Z: 14 10.534 1.986 0.172 0.379 1.000 0.538 CB 1.429 14 residues pruned to eliminate duplicates Z: 12 5.864 2.014 0.161 0.359 0.818 0.455 CB 1.075 12 residues pruned to eliminate duplicates Z: 11 10.734 2.147 0.167 0.831 0.800 0.600 CB 1.273 11 residues pruned to eliminate duplicates Z: 32 17.583 2.198 0.306 0.375 0.871 0.452 CB 1.444 32 residues pruned to eliminate duplicates Z: 15 9.798 2.197 -0.029 0.592 0.929 0.571 CB 1.210 14 residues pruned to eliminate duplicates Z: 29 22.537 2.304 0.275 0.452 0.929 0.643 CB 1.640 30 residues pruned to eliminate duplicates Z: 37 19.881 2.261 0.304 0.394 0.861 0.444 CB 1.460 35 residues pruned to eliminate duplicates Z: 11 14.169 2.114 0.604 0.752 0.800 0.800 CB 1.319 11 residues pruned to eliminate duplicates 6 1.469 1.373 0.324 0.100 0.600 0.400 CB 1.004 ? Z: 7 3.769 1.886 0.348 0.434 0.667 0.667 CB 0.972 5 residues pruned to eliminate duplicates Z: 18 13.527 2.171 0.310 0.526 0.941 0.647 CB 1.195 21 residues pruned to eliminate duplicates Z: 8 9.189 1.763 0.496 0.566 0.857 0.429 CB 1.441 Z: 6 3.104 1.271 0.441 0.452 0.800 0.800 O 0.995 Z: 7 2.718 2.243 0.079 0.417 0.500 0.500 CB 1.000 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.752 2.180 0.059 0.582 0.900 0.700 CB 1.372 12 residues pruned to eliminate duplicates Z: 7 6.615 1.778 0.030 0.523 1.000 0.667 CB 1.442 7 residues pruned to eliminate duplicates Z: 10 10.491 2.219 0.179 0.626 0.889 0.667 CB 1.335 10 residues pruned to eliminate duplicates Z: 10 13.483 2.246 0.295 0.635 0.889 0.778 CB 1.531 11 residues pruned to eliminate duplicates Z: 6 5.301 1.911 -0.038 0.428 1.000 0.800 CB 1.389 6 residues pruned to eliminate duplicates Z: 14 15.373 2.296 0.451 0.530 0.846 0.538 CB 1.469 13 residues pruned to eliminate duplicates Z: 7 5.571 1.861 -0.033 0.513 1.000 1.000 CB 1.249 7 residues pruned to eliminate duplicates Z: 20 15.809 2.391 0.214 0.421 0.947 0.526 CB 1.432 20 residues pruned to eliminate duplicates Z: 6 4.738 1.935 0.775 0.186 0.600 0.400 N 1.498 6 residues pruned to eliminate duplicates Z: 20 16.746 2.387 0.284 0.450 0.895 0.474 CB 1.474 20 residues pruned to eliminate duplicates Z: 8 20.627 2.270 0.723 0.745 1.000 0.714 CB 1.601 8 residues pruned to eliminate duplicates Z: 8 20.485 2.278 0.594 0.836 1.000 1.000 CB 1.597 8 residues pruned to eliminate duplicates Z: 9 21.521 2.261 0.695 0.845 1.000 0.875 CB 1.476 8 residues pruned to eliminate duplicates Z: 8 20.136 2.280 0.633 0.774 1.000 0.571 CB 1.604 8 residues pruned to eliminate duplicates Z: 9 17.770 2.031 0.783 0.686 1.000 0.500 CB 1.463 9 residues pruned to eliminate duplicates Z: 10 11.584 1.946 0.430 0.560 0.889 0.556 CB 1.473 10 residues pruned to eliminate duplicates Z: 21 12.829 2.161 0.256 0.496 0.850 0.550 CB 1.249 21 residues pruned to eliminate duplicates Z: 13 13.615 2.124 0.682 0.570 0.833 0.583 CB 1.234 13 residues pruned to eliminate duplicates Z: 13 11.387 2.141 0.656 0.589 0.750 0.500 CB 1.136 13 residues pruned to eliminate duplicates Z: 13 14.241 2.111 0.627 0.592 0.833 0.500 CB 1.315 13 residues pruned to eliminate duplicates Z: 13 14.526 2.153 0.823 0.589 0.833 0.500 CB 1.177 13 residues pruned to eliminate duplicates Z: 11 15.026 2.308 0.614 0.567 0.800 0.500 CB 1.496 11 residues pruned to eliminate duplicates Z: 12 20.226 2.279 0.748 0.615 0.909 0.545 CB 1.510 12 residues pruned to eliminate duplicates Z: 13 14.105 2.016 0.523 0.651 0.833 0.583 CB 1.382 13 residues pruned to eliminate duplicates Z: 11 14.192 2.301 0.579 0.595 0.700 0.500 CB 1.612 11 residues pruned to eliminate duplicates Z: 13 14.737 2.161 0.501 0.588 0.917 0.417 CB 1.316 13 residues pruned to eliminate duplicates Z: 12 14.672 2.291 0.363 0.611 0.818 0.455 CB 1.558 12 residues pruned to eliminate duplicates Z: 18 12.853 2.226 0.395 0.511 0.765 0.529 CB 1.298 18 residues pruned to eliminate duplicates Z: 17 13.107 2.245 0.334 0.503 0.750 0.500 CB 1.454 17 residues pruned to eliminate duplicates Z: 8 2.997 2.126 -0.118 0.520 0.714 0.571 CB 0.830 8 residues pruned to eliminate duplicates Z: 6 3.740 2.111 0.244 0.359 0.600 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 37 20.309 2.244 0.313 0.414 0.861 0.500 CB 1.461 37 residues pruned to eliminate duplicates Z: 7 4.840 2.240 0.052 0.507 0.833 0.667 CB 0.999 7 residues pruned to eliminate duplicates Z: 6 5.700 2.267 -0.019 0.596 1.000 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 36 20.944 2.295 0.212 0.402 0.914 0.543 CB 1.543 36 residues pruned to eliminate duplicates Z: 22 11.775 2.140 0.346 0.524 0.810 0.571 CB 1.076 22 residues pruned to eliminate duplicates Z: 10 5.588 2.313 -0.037 0.167 0.778 0.222 CB 1.613 10 residues pruned to eliminate duplicates Z: 50 25.105 2.274 0.268 0.451 0.898 0.551 CB 1.457 50 residues pruned to eliminate duplicates Z: 38 19.227 2.270 0.263 0.329 0.919 0.486 CB 1.447 38 residues pruned to eliminate duplicates Z: 7 18.306 2.667 0.509 0.500 1.000 0.667 CB 1.858 7 residues pruned to eliminate duplicates Z: 11 14.409 2.527 0.323 0.287 1.000 0.400 CB 1.732 11 residues pruned to eliminate duplicates Z: 28 20.024 2.366 0.211 0.419 0.889 0.481 CB 1.647 28 residues pruned to eliminate duplicates Z: 28 20.204 2.345 0.139 0.469 0.926 0.444 CB 1.622 28 residues pruned to eliminate duplicates Z: 38 15.522 2.307 0.130 0.330 0.838 0.378 CB 1.407 38 residues pruned to eliminate duplicates Z: 38 22.099 2.319 0.248 0.409 0.919 0.568 CB 1.504 39 residues pruned to eliminate duplicates Z: 8 14.254 2.285 0.289 0.571 1.000 0.714 CB 1.708 8 residues pruned to eliminate duplicates Z: 28 18.798 2.368 0.194 0.383 0.889 0.481 CB 1.632 28 residues pruned to eliminate duplicates Z: 37 19.524 2.317 0.205 0.392 0.889 0.472 CB 1.470 37 residues pruned to eliminate duplicates Z: 31 20.126 2.313 0.217 0.398 0.900 0.467 CB 1.614 31 residues pruned to eliminate duplicates Z: 30 17.847 2.329 0.198 0.357 0.862 0.517 CB 1.607 30 residues pruned to eliminate duplicates Z: 37 19.954 2.250 0.184 0.381 0.944 0.556 CB 1.501 37 residues pruned to eliminate duplicates Z: 49 23.367 2.307 0.226 0.419 0.854 0.521 CB 1.519 49 residues pruned to eliminate duplicates Z: 32 21.139 2.252 0.315 0.371 0.935 0.484 CB 1.573 32 residues pruned to eliminate duplicates Z: 29 22.519 2.320 0.299 0.407 0.929 0.571 CB 1.677 29 residues pruned to eliminate duplicates Z: 35 21.692 2.341 0.255 0.407 0.882 0.500 CB 1.582 35 residues pruned to eliminate duplicates Z: 14 22.038 2.273 0.466 0.548 1.000 0.615 CB 1.750 14 residues pruned to eliminate duplicates Z: 6 2.429 1.539 0.246 0.253 1.000 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 7 6.241 1.932 0.137 0.400 1.000 0.500 CB 1.288 6 residues pruned to eliminate duplicates Z: 6 4.917 1.569 0.893 0.247 0.800 0.400 CB 1.238 6 residues pruned to eliminate duplicates Z: 28 24.705 2.386 0.322 0.435 0.963 0.481 CB 1.674 28 residues pruned to eliminate duplicates 91 residues left after pruning, divided into chains as follows: A: 11 B: 20 C: 9 D: 51 CC for partial structure against native data = 15.36 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.814, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.907, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.974, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.955, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.938, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.923, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.910, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.899, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.890, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.881, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 956 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.164 2.009 0.247 0.770 0.818 0.545 CB 1.410 B: 6 9.639 1.882 0.349 0.845 1.000 1.000 CA 1.263 C: 11 15.207 2.211 0.189 0.855 0.900 0.800 CB 1.500 11 residues pruned to eliminate duplicates D: 7 9.418 1.787 0.653 0.710 0.833 0.333 CA 1.291 7 residues pruned to eliminate duplicates E: 11 18.538 2.164 0.555 0.829 0.900 0.600 CB 1.457 12 residues pruned to eliminate duplicates F: 12 12.703 2.073 0.412 0.723 0.727 0.545 CB 1.471 12 residues pruned to eliminate duplicates G: 8 11.614 2.133 0.548 0.763 0.857 0.714 CB 1.227 H: 19 8.955 2.191 0.009 0.442 0.889 0.556 CB 1.140 I: 10 10.265 2.222 0.050 0.652 0.889 0.556 CB 1.432 J: 11 17.940 2.070 0.952 0.803 0.800 0.700 CB 1.347 11 residues pruned to eliminate duplicates K: 16 8.827 2.088 -0.039 0.510 1.000 0.600 CB 1.124 14 residues pruned to eliminate duplicates L: 33 16.009 2.310 0.219 0.407 0.750 0.438 CB 1.477 6 residues pruned to eliminate duplicates M: 9 7.406 1.863 0.255 0.609 0.875 0.500 CB 1.153 N: 8 6.791 2.257 0.085 0.531 1.000 0.571 CB 1.017 8 residues pruned to eliminate duplicates O: 8 7.086 2.051 -0.131 0.842 1.000 0.857 CB 1.120 P: 7 9.568 1.913 0.558 0.552 0.833 0.667 O 1.495 7 residues pruned to eliminate duplicates Q: 11 17.367 2.155 0.469 0.770 0.900 0.700 CB 1.518 11 residues pruned to eliminate duplicates R: 8 8.284 2.071 0.252 0.675 1.000 0.714 CB 1.028 S: 15 6.055 2.179 0.023 0.396 0.786 0.571 CB 1.032 15 residues pruned to eliminate duplicates T: 6 3.287 1.954 0.029 0.698 1.000 0.600 CB 0.610 6 residues pruned to eliminate duplicates 7 1.101 1.763 0.030 0.475 0.667 0.667 CB 0.381 ? U: 6 4.470 2.177 0.293 0.549 1.000 0.600 CB 0.677 V: 11 18.807 2.157 0.698 0.769 0.800 0.700 CB 1.600 11 residues pruned to eliminate duplicates W: 6 9.757 2.186 0.223 0.719 0.800 0.800 N 1.674 6 residues pruned to eliminate duplicates X: 21 8.243 2.015 0.230 0.406 0.750 0.400 CB 1.094 21 residues pruned to eliminate duplicates Y: 9 11.702 2.171 0.147 0.543 1.000 0.625 CB 1.593 10 residues pruned to eliminate duplicates Z: 12 6.318 2.189 0.215 0.284 0.636 0.364 CB 1.436 12 residues pruned to eliminate duplicates Z: 7 4.505 2.256 -0.112 0.502 0.833 0.500 CB 1.099 7 residues pruned to eliminate duplicates Z: 17 8.693 2.203 0.150 0.304 0.938 0.500 CB 1.138 17 residues pruned to eliminate duplicates Z: 6 5.008 1.368 1.137 0.815 0.800 0.600 CB 0.728 Z: 16 13.658 2.144 0.339 0.463 0.867 0.600 N 1.472 16 residues pruned to eliminate duplicates Z: 48 24.838 2.206 0.351 0.464 0.894 0.511 CB 1.412 45 residues pruned to eliminate duplicates Z: 8 4.882 1.771 0.194 0.636 0.714 0.571 CB 1.076 8 residues pruned to eliminate duplicates Z: 9 8.653 1.874 0.441 0.702 0.750 0.625 O 1.257 8 residues pruned to eliminate duplicates 6 1.709 1.819 0.024 0.495 0.800 0.600 CB 0.516 ? Z: 6 9.571 1.850 0.926 0.752 1.000 0.600 CB 0.959 Z: 8 8.482 2.262 -0.080 0.482 1.000 0.714 CB 1.569 8 residues pruned to eliminate duplicates Z: 6 5.499 1.741 0.720 0.610 0.800 0.400 CB 0.925 Z: 15 6.385 1.842 0.009 0.499 0.786 0.643 CB 1.170 12 residues pruned to eliminate duplicates Z: 19 9.643 2.181 0.301 0.373 0.833 0.389 CB 1.102 20 residues pruned to eliminate duplicates Z: 9 9.748 2.270 -0.087 0.676 1.000 0.750 CB 1.414 9 residues pruned to eliminate duplicates Z: 6 3.372 2.039 -0.179 0.456 0.800 0.400 CB 1.178 Z: 7 4.781 1.769 0.508 0.370 0.667 0.167 N 1.261 Z: 6 5.801 1.377 0.781 0.591 1.000 0.800 N 0.969 Z: 7 6.086 1.903 0.169 0.582 0.833 0.500 CB 1.238 Z: 7 14.936 2.253 0.994 0.785 1.000 0.833 CB 1.056 8 residues pruned to eliminate duplicates Z: 7 5.050 1.736 0.389 0.494 0.667 0.500 CB 1.290 7 residues pruned to eliminate duplicates Z: 11 4.181 1.804 0.088 0.469 0.700 0.700 CB 0.994 Z: 9 10.181 2.013 0.129 0.742 1.000 0.750 CB 1.275 9 residues pruned to eliminate duplicates Z: 8 3.421 2.103 -0.177 0.580 0.857 0.571 CB 0.807 7 residues pruned to eliminate duplicates Z: 8 2.488 1.181 0.459 0.413 0.714 0.143 N 0.837 Z: 6 2.743 1.689 0.211 0.378 0.800 0.400 CB 0.855 6 residues pruned to eliminate duplicates Z: 6 2.016 1.111 0.192 0.621 0.800 0.600 CA 0.759 Z: 7 3.068 1.282 0.901 0.441 0.833 0.500 CB 0.655 Z: 10 5.299 2.040 0.278 0.300 0.778 0.333 CB 1.088 9 residues pruned to eliminate duplicates Z: 6 5.365 1.368 0.509 0.573 1.000 0.800 N 1.084 Z: 8 10.279 2.301 -0.027 0.682 1.000 0.714 CB 1.468 8 residues pruned to eliminate duplicates 7 1.822 1.587 1.160 0.142 0.500 0.500 CB 0.676 ? Using tripeptides from previous cycle as seeds Z: 6 8.200 1.969 0.128 0.624 1.000 0.600 CB 1.469 5 residues pruned to eliminate duplicates Z: 7 4.557 1.956 0.257 0.299 0.833 0.667 CB 1.137 7 residues pruned to eliminate duplicates Z: 13 12.370 2.246 0.263 0.421 1.000 0.417 CB 1.367 13 residues pruned to eliminate duplicates Z: 15 6.006 2.196 -0.026 0.343 0.786 0.643 CB 1.133 15 residues pruned to eliminate duplicates Z: 14 12.754 2.269 0.212 0.393 1.000 0.692 CB 1.440 14 residues pruned to eliminate duplicates Z: 13 11.083 2.250 0.166 0.496 0.917 0.583 CB 1.336 13 residues pruned to eliminate duplicates Z: 19 11.502 2.255 0.105 0.443 0.889 0.500 CB 1.297 19 residues pruned to eliminate duplicates Z: 6 7.959 1.438 0.937 0.510 1.000 0.600 CB 1.266 6 residues pruned to eliminate duplicates Z: 18 9.641 2.265 0.076 0.429 0.824 0.471 CB 1.254 18 residues pruned to eliminate duplicates Z: 20 11.556 2.225 0.132 0.394 0.895 0.421 CB 1.315 20 residues pruned to eliminate duplicates Z: 20 11.971 2.249 0.053 0.413 0.947 0.579 CB 1.341 21 residues pruned to eliminate duplicates Z: 8 14.950 2.193 0.690 0.782 1.000 0.857 CB 1.190 7 residues pruned to eliminate duplicates Z: 9 12.843 1.910 0.850 0.673 1.000 0.625 CB 1.096 9 residues pruned to eliminate duplicates Z: 8 17.369 2.180 0.877 0.691 1.000 0.714 CB 1.347 8 residues pruned to eliminate duplicates Z: 8 14.616 2.175 0.601 0.746 1.000 0.714 CB 1.273 8 residues pruned to eliminate duplicates Z: 8 12.430 2.143 0.677 0.751 0.857 0.571 CB 1.219 8 residues pruned to eliminate duplicates Z: 9 11.636 2.012 0.606 0.607 1.000 0.750 CB 1.150 9 residues pruned to eliminate duplicates Z: 8 15.970 2.197 0.726 0.777 1.000 0.714 CB 1.247 8 residues pruned to eliminate duplicates Z: 22 8.246 2.023 0.141 0.374 0.762 0.286 CB 1.171 22 residues pruned to eliminate duplicates Z: 21 12.445 2.114 0.366 0.470 0.800 0.450 CB 1.243 21 residues pruned to eliminate duplicates Z: 12 15.606 2.242 0.535 0.520 0.909 0.455 CB 1.474 12 residues pruned to eliminate duplicates Z: 11 14.936 2.257 0.476 0.577 0.900 0.600 CB 1.463 11 residues pruned to eliminate duplicates Z: 11 16.403 2.118 0.725 0.600 0.900 0.500 N 1.434 11 residues pruned to eliminate duplicates Z: 23 11.102 2.043 0.317 0.510 0.773 0.545 CB 1.127 23 residues pruned to eliminate duplicates Z: 21 11.871 2.076 0.304 0.504 0.900 0.450 CB 1.086 21 residues pruned to eliminate duplicates Z: 12 13.248 2.074 0.134 0.673 0.909 0.545 N 1.593 12 residues pruned to eliminate duplicates Z: 26 13.394 2.205 0.140 0.428 0.840 0.480 CB 1.368 26 residues pruned to eliminate duplicates Z: 19 13.427 2.056 0.218 0.544 0.944 0.556 CB 1.282 19 residues pruned to eliminate duplicates Z: 37 15.044 2.215 0.178 0.384 0.806 0.417 CB 1.350 37 residues pruned to eliminate duplicates Z: 12 4.097 1.974 0.164 0.342 0.818 0.455 CB 0.781 12 residues pruned to eliminate duplicates Z: 20 5.440 2.056 0.153 0.220 0.684 0.211 CB 1.069 20 residues pruned to eliminate duplicates Z: 8 3.765 2.079 -0.116 0.554 0.857 0.714 CB 0.857 8 residues pruned to eliminate duplicates Z: 17 11.147 2.149 0.263 0.435 0.750 0.438 CB 1.464 17 residues pruned to eliminate duplicates Z: 8 7.162 2.085 0.246 0.612 0.857 0.571 CB 1.093 8 residues pruned to eliminate duplicates Z: 13 4.576 2.083 0.172 0.261 0.667 0.250 CB 1.067 13 residues pruned to eliminate duplicates Z: 6 5.566 2.225 0.246 0.455 1.000 0.600 CB 0.940 6 residues pruned to eliminate duplicates Z: 18 6.471 2.171 0.431 0.248 0.647 0.294 CB 1.043 18 residues pruned to eliminate duplicates Z: 25 9.434 2.116 0.150 0.360 0.750 0.375 CB 1.227 25 residues pruned to eliminate duplicates Z: 24 20.031 2.391 0.274 0.449 0.870 0.435 CB 1.662 29 residues pruned to eliminate duplicates Z: 8 12.600 2.147 0.651 0.560 1.000 0.714 CB 1.267 8 residues pruned to eliminate duplicates Z: 21 10.496 2.261 0.217 0.298 0.850 0.350 CB 1.258 21 residues pruned to eliminate duplicates Z: 17 10.228 2.348 0.191 0.309 0.875 0.312 CB 1.291 17 residues pruned to eliminate duplicates Z: 34 11.902 2.206 0.199 0.322 0.727 0.394 CB 1.310 34 residues pruned to eliminate duplicates Z: 30 15.926 2.212 0.094 0.429 0.966 0.552 CB 1.362 30 residues pruned to eliminate duplicates Z: 32 15.949 2.287 0.261 0.356 0.839 0.484 CB 1.384 32 residues pruned to eliminate duplicates Z: 35 17.054 2.265 0.191 0.399 0.853 0.441 CB 1.414 32 residues pruned to eliminate duplicates Z: 9 13.987 2.410 0.133 0.583 1.000 0.750 CB 1.672 9 residues pruned to eliminate duplicates Z: 24 17.231 2.363 0.181 0.473 0.870 0.478 CB 1.521 24 residues pruned to eliminate duplicates Z: 34 14.998 2.278 0.142 0.377 0.879 0.455 CB 1.303 34 residues pruned to eliminate duplicates Z: 44 19.858 2.255 0.202 0.377 0.860 0.442 CB 1.480 44 residues pruned to eliminate duplicates Z: 38 19.057 2.220 0.240 0.373 0.892 0.405 CB 1.460 38 residues pruned to eliminate duplicates Z: 28 23.062 2.266 0.352 0.440 0.963 0.407 CB 1.600 27 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 10 D: 20 E: 8 F: 49 CC for partial structure against native data = 17.33 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.772, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.859, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.939, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.925, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.915, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.902, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.893, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.885, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.879, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.873, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 970 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.100 2.190 0.121 0.672 0.818 0.545 CB 1.549 B: 6 10.563 1.948 0.308 0.782 1.000 0.600 CA 1.446 C: 11 15.548 2.131 0.155 0.858 1.000 0.700 CB 1.470 12 residues pruned to eliminate duplicates D: 6 10.366 1.862 0.405 0.691 1.000 0.600 CA 1.488 6 residues pruned to eliminate duplicates E: 8 12.802 1.881 0.540 0.689 1.000 0.571 CA 1.405 6 residues pruned to eliminate duplicates F: 11 9.342 2.011 0.016 0.806 0.800 0.700 CB 1.383 11 residues pruned to eliminate duplicates G: 6 9.405 1.863 0.259 0.721 1.000 0.800 CB 1.469 6 residues pruned to eliminate duplicates H: 12 10.834 2.013 0.192 0.811 0.818 0.545 CB 1.270 12 residues pruned to eliminate duplicates I: 6 13.957 2.055 0.771 0.686 1.000 0.600 CA 1.446 8 residues pruned to eliminate duplicates J: 7 12.798 1.922 1.298 0.497 0.833 0.667 N 1.424 K: 12 14.075 1.977 0.515 0.707 0.909 0.545 CB 1.291 12 residues pruned to eliminate duplicates L: 12 8.739 2.172 -0.152 0.526 0.909 0.636 CB 1.534 M: 9 6.319 1.984 0.444 0.477 0.625 0.625 CB 1.277 N: 7 10.620 2.110 0.645 0.704 0.833 0.667 CB 1.244 O: 11 9.698 1.772 0.716 0.521 0.800 0.500 CB 1.234 P: 6 8.151 2.148 0.107 0.821 1.000 1.000 CB 1.161 Q: 6 4.860 1.614 0.154 0.554 1.000 0.600 CB 1.107 6 residues pruned to eliminate duplicates R: 37 11.440 2.078 0.215 0.335 0.750 0.444 CB 1.207 22 residues pruned to eliminate duplicates S: 8 4.568 2.060 0.173 0.527 0.857 0.571 CB 0.812 8 residues pruned to eliminate duplicates T: 20 9.648 2.230 0.237 0.316 0.842 0.368 CB 1.167 19 residues pruned to eliminate duplicates U: 20 11.784 2.212 0.151 0.484 0.842 0.579 CB 1.282 12 residues pruned to eliminate duplicates V: 14 11.749 2.256 0.048 0.523 0.923 0.615 CB 1.460 14 residues pruned to eliminate duplicates W: 11 20.659 2.198 0.616 0.788 0.900 0.700 CB 1.586 11 residues pruned to eliminate duplicates X: 7 6.461 2.094 0.293 0.827 1.000 0.833 CB 0.734 7 residues pruned to eliminate duplicates Y: 47 22.612 2.289 0.295 0.409 0.870 0.478 CB 1.424 40 residues pruned to eliminate duplicates Z: 8 3.839 1.609 0.500 0.244 0.857 0.429 CB 0.943 Z: 6 16.183 2.316 0.461 0.626 1.000 0.800 CB 1.898 6 residues pruned to eliminate duplicates Z: 9 11.173 2.305 0.405 0.531 0.750 0.750 CB 1.577 Z: 10 11.879 2.270 0.200 0.555 0.889 0.556 CB 1.551 9 residues pruned to eliminate duplicates Z: 27 18.685 2.313 0.276 0.393 0.885 0.423 CB 1.571 27 residues pruned to eliminate duplicates Z: 12 9.691 2.228 -0.008 0.602 0.909 0.727 CB 1.319 12 residues pruned to eliminate duplicates Z: 18 10.657 2.101 0.236 0.455 0.824 0.588 CB 1.266 17 residues pruned to eliminate duplicates Z: 10 6.921 2.000 0.270 0.598 0.667 0.556 N 1.241 10 residues pruned to eliminate duplicates Z: 20 12.282 2.032 0.365 0.424 0.842 0.579 CB 1.305 20 residues pruned to eliminate duplicates Z: 6 5.974 1.948 0.120 0.527 0.800 0.600 O 1.491 7 residues pruned to eliminate duplicates Z: 6 6.829 1.889 -0.009 0.634 1.000 0.600 CB 1.438 Z: 17 10.181 2.247 0.071 0.477 0.812 0.625 CB 1.332 19 residues pruned to eliminate duplicates Z: 13 4.776 2.095 0.119 0.302 0.833 0.417 CB 0.880 13 residues pruned to eliminate duplicates Z: 6 13.254 2.103 0.385 0.816 1.000 0.800 CB 1.547 4 residues pruned to eliminate duplicates Z: 8 4.936 2.154 -0.033 0.550 0.714 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 12 12.484 2.174 0.084 0.755 0.818 0.545 CB 1.556 12 residues pruned to eliminate duplicates 7 1.948 1.357 0.216 0.191 0.667 0.333 C 1.046 ? Z: 9 9.716 1.870 0.372 0.661 0.875 0.375 O 1.319 Z: 6 10.246 2.119 0.044 0.811 1.000 1.000 CB 1.579 6 residues pruned to eliminate duplicates Z: 7 10.108 2.015 0.368 0.710 0.833 0.833 CB 1.485 7 residues pruned to eliminate duplicates Z: 9 4.055 2.096 0.064 0.469 0.625 0.500 CB 1.061 Z: 12 9.431 2.184 0.022 0.570 0.909 0.727 CB 1.309 12 residues pruned to eliminate duplicates Z: 7 4.685 1.594 0.896 0.245 0.667 0.333 N 1.274 Z: 6 3.356 1.941 -0.153 0.705 1.000 0.800 CB 0.758 5 residues pruned to eliminate duplicates Z: 6 2.425 1.791 0.029 0.508 0.800 0.600 CB 0.729 6 residues pruned to eliminate duplicates Z: 6 3.068 2.109 0.279 0.162 0.600 0.400 CB 1.281 Z: 15 9.362 1.916 0.252 0.573 0.786 0.500 CB 1.237 15 residues pruned to eliminate duplicates Z: 7 6.358 1.646 0.164 0.707 1.000 0.667 O 1.122 7 residues pruned to eliminate duplicates Z: 6 7.615 1.869 0.200 0.618 1.000 0.800 N 1.357 6 residues pruned to eliminate duplicates Z: 14 9.714 2.205 0.326 0.352 0.769 0.462 CB 1.407 13 residues pruned to eliminate duplicates Z: 10 5.208 1.784 0.318 0.233 1.000 0.444 CB 1.007 10 residues pruned to eliminate duplicates Z: 6 4.135 1.762 0.332 0.361 0.800 0.600 CB 1.143 Z: 6 2.373 1.706 0.477 0.612 0.800 0.600 CB 0.473 Z: 6 6.839 1.818 0.108 0.629 1.000 0.600 CB 1.345 Z: 18 8.930 2.302 -0.086 0.427 0.765 0.529 CB 1.451 18 residues pruned to eliminate duplicates Z: 7 3.517 1.688 0.058 0.454 0.667 0.333 CB 1.265 7 residues pruned to eliminate duplicates Z: 18 7.236 2.248 -0.093 0.405 0.706 0.471 CB 1.347 18 residues pruned to eliminate duplicates Z: 19 11.073 1.988 0.219 0.433 0.889 0.556 CB 1.298 19 residues pruned to eliminate duplicates Z: 20 11.164 2.078 0.317 0.546 0.842 0.474 CB 1.062 20 residues pruned to eliminate duplicates Z: 9 7.828 1.841 0.313 0.745 0.875 0.750 CB 1.051 10 residues pruned to eliminate duplicates Z: 24 12.686 2.146 0.258 0.410 0.739 0.435 CB 1.456 23 residues pruned to eliminate duplicates Z: 6 3.138 1.323 0.281 0.291 1.000 0.800 CA 1.047 Using tripeptides from previous cycle as seeds Z: 7 5.027 1.708 0.490 0.381 0.667 0.333 CB 1.373 8 residues pruned to eliminate duplicates Z: 6 6.768 1.941 0.525 0.393 1.000 0.400 CB 1.145 5 residues pruned to eliminate duplicates Z: 7 11.301 1.907 0.399 0.539 1.000 0.500 N 1.664 6 residues pruned to eliminate duplicates Z: 7 8.951 1.734 0.494 0.549 1.000 0.667 N 1.344 6 residues pruned to eliminate duplicates Z: 6 6.972 2.121 0.171 0.455 0.800 0.600 N 1.643 6 residues pruned to eliminate duplicates Z: 13 12.746 2.228 0.195 0.538 0.917 0.667 CB 1.452 13 residues pruned to eliminate duplicates Z: 15 8.929 2.195 0.192 0.468 0.714 0.500 CB 1.320 15 residues pruned to eliminate duplicates Z: 12 13.376 2.280 0.272 0.561 0.909 0.636 CB 1.442 12 residues pruned to eliminate duplicates Z: 20 11.600 2.253 0.033 0.419 0.895 0.474 CB 1.391 20 residues pruned to eliminate duplicates Z: 21 12.753 2.224 0.247 0.443 0.800 0.500 CB 1.363 21 residues pruned to eliminate duplicates Z: 6 6.253 1.437 0.675 0.413 1.000 0.200 CB 1.273 6 residues pruned to eliminate duplicates Z: 19 10.231 2.246 0.166 0.417 0.778 0.500 CB 1.291 19 residues pruned to eliminate duplicates Z: 22 10.344 2.153 0.066 0.448 0.857 0.476 CB 1.211 22 residues pruned to eliminate duplicates Z: 20 10.148 2.205 0.330 0.352 0.789 0.368 CB 1.181 20 residues pruned to eliminate duplicates Z: 20 11.086 2.241 0.078 0.447 0.895 0.579 CB 1.242 20 residues pruned to eliminate duplicates Z: 9 5.446 2.051 0.132 0.399 0.750 0.500 CB 1.229 9 residues pruned to eliminate duplicates Z: 20 12.147 2.205 0.185 0.440 0.895 0.526 CB 1.268 20 residues pruned to eliminate duplicates Z: 20 11.223 2.240 0.060 0.454 0.842 0.579 CB 1.349 20 residues pruned to eliminate duplicates Z: 8 2.986 2.182 0.210 0.289 0.571 0.429 CB 0.948 8 residues pruned to eliminate duplicates Z: 8 11.809 2.161 0.562 0.678 0.857 0.714 CB 1.309 8 residues pruned to eliminate duplicates Z: 9 15.510 2.189 0.602 0.725 1.000 0.500 CB 1.276 9 residues pruned to eliminate duplicates Z: 8 13.002 2.182 0.575 0.706 0.857 0.714 CB 1.384 8 residues pruned to eliminate duplicates Z: 9 15.640 2.149 0.799 0.752 0.875 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 8 13.415 2.170 0.702 0.684 0.857 0.429 CB 1.353 8 residues pruned to eliminate duplicates Z: 9 9.906 1.948 0.566 0.590 1.000 0.375 CB 1.053 9 residues pruned to eliminate duplicates Z: 7 4.398 1.990 0.885 0.602 0.500 0.333 N 0.868 7 residues pruned to eliminate duplicates Z: 11 16.988 2.151 0.841 0.813 0.800 0.700 CB 1.292 11 residues pruned to eliminate duplicates Z: 20 12.741 2.096 0.358 0.481 0.789 0.526 CB 1.326 20 residues pruned to eliminate duplicates Z: 11 17.193 2.218 0.676 0.806 0.800 0.800 CB 1.400 11 residues pruned to eliminate duplicates Z: 31 15.349 2.222 0.373 0.374 0.767 0.433 CB 1.371 31 residues pruned to eliminate duplicates Z: 32 18.261 2.266 0.457 0.370 0.871 0.419 CB 1.310 32 residues pruned to eliminate duplicates Z: 12 15.463 2.196 0.673 0.748 0.727 0.636 CB 1.398 12 residues pruned to eliminate duplicates Z: 25 14.402 2.186 0.344 0.389 0.875 0.458 CB 1.287 25 residues pruned to eliminate duplicates Z: 27 14.342 2.121 0.496 0.403 0.769 0.462 CB 1.275 27 residues pruned to eliminate duplicates Z: 48 25.315 2.261 0.357 0.476 0.872 0.468 CB 1.413 48 residues pruned to eliminate duplicates Z: 9 13.104 2.095 0.501 0.545 1.000 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 33 15.728 2.249 0.271 0.318 0.844 0.375 CB 1.409 33 residues pruned to eliminate duplicates Z: 50 25.657 2.224 0.422 0.415 0.918 0.388 CB 1.379 48 residues pruned to eliminate duplicates Z: 6 13.796 2.359 0.309 0.529 1.000 0.200 O 1.942 6 residues pruned to eliminate duplicates Z: 49 26.796 2.273 0.389 0.422 0.938 0.396 CB 1.417 49 residues pruned to eliminate duplicates Z: 48 24.717 2.269 0.351 0.428 0.894 0.404 CB 1.418 48 residues pruned to eliminate duplicates Z: 26 24.035 2.361 0.303 0.466 1.000 0.480 CB 1.617 28 residues pruned to eliminate duplicates Z: 12 10.616 1.886 0.324 0.646 0.818 0.636 CA 1.367 12 residues pruned to eliminate duplicates Z: 37 17.803 2.252 0.310 0.312 0.861 0.417 CB 1.438 37 residues pruned to eliminate duplicates Z: 15 22.699 2.261 0.545 0.566 1.000 0.643 CB 1.629 14 residues pruned to eliminate duplicates Z: 6 15.551 2.196 0.954 0.599 1.000 0.400 CA 1.475 6 residues pruned to eliminate duplicates Z: 14 21.222 2.317 0.472 0.598 0.923 0.615 CB 1.703 14 residues pruned to eliminate duplicates Z: 15 20.119 2.264 0.504 0.523 0.929 0.571 CB 1.662 15 residues pruned to eliminate duplicates Z: 37 14.733 2.257 0.185 0.327 0.778 0.333 CB 1.427 37 residues pruned to eliminate duplicates Z: 46 21.094 2.279 0.304 0.388 0.844 0.444 CB 1.412 46 residues pruned to eliminate duplicates Z: 49 26.830 2.280 0.327 0.439 0.917 0.438 CB 1.488 49 residues pruned to eliminate duplicates Z: 15 22.089 2.261 0.488 0.573 1.000 0.571 CB 1.636 15 residues pruned to eliminate duplicates Z: 48 23.310 2.249 0.305 0.383 0.915 0.404 CB 1.434 48 residues pruned to eliminate duplicates Z: 27 20.157 2.318 0.472 0.376 0.808 0.385 CB 1.637 27 residues pruned to eliminate duplicates Z: 15 21.384 2.272 0.486 0.551 0.929 0.714 CB 1.734 15 residues pruned to eliminate duplicates Z: 27 24.274 2.338 0.386 0.437 0.962 0.385 CB 1.631 27 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 13 D: 20 E: 9 F: 49 CC for partial structure against native data = 16.06 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.730, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.811, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.894, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.890, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.884, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.877, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.870, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.864, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.859, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.854, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 967 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 192 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 20.676 2.231 0.564 0.842 0.900 0.600 CB 1.551 B: 6 9.485 2.030 0.308 0.800 0.800 0.800 CA 1.536 C: 12 13.993 1.992 0.440 0.828 0.818 0.636 CB 1.353 11 residues pruned to eliminate duplicates D: 10 15.918 2.089 0.469 0.731 1.000 0.667 CB 1.404 E: 22 11.308 2.096 0.254 0.301 0.905 0.429 CB 1.296 F: 10 3.986 1.832 0.395 0.333 0.889 0.444 CB 0.702 G: 8 8.429 2.201 0.195 0.667 1.000 1.000 CB 1.038 H: 11 12.650 2.235 0.284 0.576 0.900 0.600 CB 1.440 I: 6 3.706 1.914 0.239 0.393 0.600 0.400 CB 1.304 J: 13 9.458 1.968 0.103 0.534 0.833 0.583 CB 1.460 11 residues pruned to eliminate duplicates K: 18 8.315 2.090 0.098 0.370 0.824 0.471 CB 1.227 7 1.833 1.827 -0.043 0.395 1.000 0.667 CB 0.478 ? L: 9 13.361 1.978 0.325 0.703 1.000 0.875 CB 1.499 9 residues pruned to eliminate duplicates M: 10 4.582 2.226 0.176 0.200 0.667 0.222 CB 1.251 N: 7 8.676 1.691 0.362 0.813 1.000 0.500 N 1.171 7 residues pruned to eliminate duplicates O: 21 13.139 2.194 0.197 0.458 0.850 0.550 CB 1.374 18 residues pruned to eliminate duplicates P: 11 17.365 2.236 0.421 0.662 0.900 0.500 CB 1.652 11 residues pruned to eliminate duplicates Q: 7 4.998 1.637 0.541 0.417 0.667 0.500 CA 1.322 R: 18 12.753 2.256 0.151 0.454 0.765 0.412 CB 1.632 18 residues pruned to eliminate duplicates S: 23 11.604 2.186 0.361 0.308 0.773 0.455 CB 1.331 27 residues pruned to eliminate duplicates T: 9 12.085 1.978 0.536 0.718 1.000 0.625 CB 1.155 9 residues pruned to eliminate duplicates U: 10 6.551 1.992 0.084 0.527 1.000 0.667 CB 0.984 10 residues pruned to eliminate duplicates V: 10 15.570 2.159 0.613 0.638 0.889 0.667 CB 1.473 10 residues pruned to eliminate duplicates W: 20 14.271 2.288 0.070 0.474 0.895 0.474 CB 1.536 21 residues pruned to eliminate duplicates X: 12 12.067 2.207 0.085 0.433 1.000 0.636 CB 1.628 12 residues pruned to eliminate duplicates Y: 6 3.482 2.193 -0.116 0.733 0.800 0.600 CB 0.814 Z: 13 8.976 2.274 0.332 0.330 0.750 0.417 CB 1.374 13 residues pruned to eliminate duplicates Z: 31 16.425 2.215 0.297 0.415 0.833 0.467 CB 1.369 36 residues pruned to eliminate duplicates Z: 29 20.077 2.292 0.275 0.423 0.929 0.536 CB 1.515 20 residues pruned to eliminate duplicates Z: 7 6.987 1.603 0.349 0.655 0.833 0.500 O 1.371 7 residues pruned to eliminate duplicates Z: 12 14.049 2.161 0.348 0.603 0.818 0.636 CB 1.612 12 residues pruned to eliminate duplicates Z: 7 5.839 2.026 0.059 0.677 0.833 0.833 CB 1.132 7 residues pruned to eliminate duplicates Z: 19 9.642 2.185 0.257 0.345 0.778 0.500 CB 1.259 19 residues pruned to eliminate duplicates Z: 20 12.258 2.297 0.237 0.409 0.789 0.421 CB 1.379 20 residues pruned to eliminate duplicates Z: 20 8.727 2.147 0.030 0.458 0.842 0.632 CB 1.123 20 residues pruned to eliminate duplicates Z: 23 10.467 2.141 0.146 0.360 0.818 0.364 CB 1.293 23 residues pruned to eliminate duplicates Z: 6 9.968 1.607 0.838 0.832 1.000 0.800 CB 1.133 Z: 50 21.680 2.249 0.283 0.375 0.837 0.429 CB 1.465 50 residues pruned to eliminate duplicates Z: 17 9.813 2.106 0.141 0.422 0.875 0.562 CB 1.266 17 residues pruned to eliminate duplicates Z: 6 4.908 1.386 0.373 0.800 1.000 0.800 CB 0.888 Z: 7 3.843 1.775 0.597 0.565 1.000 0.833 CB 0.519 Z: 39 19.050 2.180 0.414 0.389 0.816 0.368 CB 1.382 39 residues pruned to eliminate duplicates Z: 11 18.905 2.083 0.678 0.787 1.000 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 13 11.931 2.019 0.230 0.555 0.917 0.667 CB 1.433 13 residues pruned to eliminate duplicates Z: 11 12.682 2.108 0.310 0.636 0.900 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 6 3.266 1.826 -0.185 0.579 1.000 1.000 CB 0.909 6 residues pruned to eliminate duplicates Z: 9 3.842 1.953 0.146 0.237 0.625 0.375 CB 1.317 Z: 10 7.069 1.911 0.100 0.518 0.889 0.444 CB 1.238 Z: 12 8.506 1.957 0.329 0.526 0.818 0.364 CB 1.175 12 residues pruned to eliminate duplicates Z: 6 7.541 2.117 0.450 0.788 1.000 1.000 CB 0.852 Z: 6 10.570 1.762 0.471 0.741 1.000 1.000 CA 1.470 7 residues pruned to eliminate duplicates Z: 9 13.297 2.102 0.445 0.818 1.000 0.875 CB 1.175 9 residues pruned to eliminate duplicates Z: 13 4.503 2.124 0.045 0.331 0.750 0.417 CB 0.940 13 residues pruned to eliminate duplicates Z: 7 5.898 1.810 0.451 0.408 0.833 0.333 CB 1.212 6 residues pruned to eliminate duplicates Z: 8 3.370 1.871 0.236 0.210 0.571 0.143 CB 1.358 Z: 21 15.569 2.113 0.494 0.463 0.900 0.600 CB 1.273 22 residues pruned to eliminate duplicates Z: 7 3.688 1.599 0.422 0.393 0.667 0.500 CB 1.112 Z: 11 10.900 2.105 0.091 0.671 0.900 0.700 CB 1.423 11 residues pruned to eliminate duplicates Z: 28 15.672 2.145 0.304 0.404 0.852 0.370 CB 1.401 28 residues pruned to eliminate duplicates Z: 6 5.118 1.930 0.387 0.792 0.800 0.800 CB 0.827 Z: 8 10.749 2.156 0.503 0.698 0.857 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 7 4.216 1.542 0.896 0.412 0.667 0.333 N 0.969 5 residues pruned to eliminate duplicates 6 0.804 1.163 0.261 0.665 0.400 0.400 O 0.526 ? Z: 8 5.860 2.012 0.437 0.281 0.857 0.429 CB 1.144 7 residues pruned to eliminate duplicates Z: 10 9.568 2.040 0.710 0.385 0.778 0.556 CB 1.328 10 residues pruned to eliminate duplicates 6 1.542 1.688 -0.018 0.411 0.800 0.400 CB 0.571 ? Z: 6 3.624 1.889 0.153 0.323 0.800 0.600 N 1.130 6 residues pruned to eliminate duplicates Z: 11 6.885 2.135 -0.015 0.636 0.900 0.500 CB 1.012 11 residues pruned to eliminate duplicates 6 1.708 1.652 0.987 0.226 0.600 0.000 N 0.534 ? 7 1.616 1.444 0.525 0.117 0.667 0.333 N 0.729 ? Z: 11 9.276 1.875 0.170 0.620 0.900 0.500 CB 1.327 6 residues pruned to eliminate duplicates Z: 9 5.736 1.832 0.302 0.396 0.750 0.750 N 1.266 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.661 1.813 0.287 0.460 0.857 0.429 CB 1.114 7 residues pruned to eliminate duplicates Z: 6 5.959 2.014 0.440 0.384 0.600 0.400 N 1.732 5 residues pruned to eliminate duplicates Z: 6 8.003 1.845 0.560 0.475 0.800 0.200 O 1.595 Z: 8 9.839 1.880 0.294 0.607 0.857 0.286 N 1.612 14 residues pruned to eliminate duplicates Z: 12 14.159 2.151 0.351 0.579 0.909 0.545 CB 1.498 12 residues pruned to eliminate duplicates Z: 12 12.624 2.056 0.349 0.630 1.000 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 13 12.652 1.999 0.204 0.620 1.000 0.750 CB 1.354 13 residues pruned to eliminate duplicates Z: 13 16.051 2.042 0.515 0.608 0.917 0.500 CB 1.474 12 residues pruned to eliminate duplicates Z: 7 2.201 1.666 0.058 0.160 1.000 0.500 CB 0.772 5 residues pruned to eliminate duplicates Z: 7 6.463 1.790 0.210 0.509 1.000 0.667 N 1.208 7 residues pruned to eliminate duplicates Z: 19 11.706 2.335 0.091 0.408 0.889 0.444 CB 1.342 21 residues pruned to eliminate duplicates Z: 6 7.475 1.926 0.203 0.401 1.000 0.600 N 1.601 6 residues pruned to eliminate duplicates Z: 14 12.684 2.318 0.179 0.492 0.846 0.538 CB 1.534 14 residues pruned to eliminate duplicates Z: 14 12.420 2.326 0.085 0.504 0.846 0.538 CB 1.606 14 residues pruned to eliminate duplicates Z: 14 12.742 2.309 0.166 0.371 0.923 0.385 CB 1.633 14 residues pruned to eliminate duplicates Z: 21 12.562 2.292 0.138 0.449 0.850 0.350 CB 1.335 21 residues pruned to eliminate duplicates Z: 24 10.914 2.122 0.133 0.371 0.826 0.435 CB 1.315 24 residues pruned to eliminate duplicates Z: 18 12.009 2.309 0.019 0.402 0.882 0.529 CB 1.555 18 residues pruned to eliminate duplicates Z: 17 10.840 2.317 0.072 0.379 0.812 0.438 CB 1.528 17 residues pruned to eliminate duplicates Z: 19 12.798 2.297 0.237 0.448 0.833 0.556 CB 1.343 19 residues pruned to eliminate duplicates Z: 20 13.184 2.310 0.178 0.413 0.842 0.474 CB 1.446 20 residues pruned to eliminate duplicates Z: 21 11.756 2.172 0.274 0.416 0.800 0.550 CB 1.297 21 residues pruned to eliminate duplicates Z: 19 13.389 2.330 0.197 0.465 0.833 0.556 CB 1.407 19 residues pruned to eliminate duplicates Z: 20 14.603 2.321 0.285 0.446 0.842 0.579 CB 1.410 20 residues pruned to eliminate duplicates Z: 9 16.336 2.260 0.428 0.824 0.875 0.750 CB 1.545 9 residues pruned to eliminate duplicates Z: 8 18.165 2.115 0.634 0.796 1.000 0.857 CB 1.532 9 residues pruned to eliminate duplicates Z: 11 16.340 1.984 0.570 0.733 1.000 0.900 CB 1.345 11 residues pruned to eliminate duplicates Z: 11 14.352 2.062 0.597 0.615 0.900 0.500 CB 1.373 11 residues pruned to eliminate duplicates Z: 9 16.490 2.263 0.442 0.714 1.000 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 9 17.759 2.310 0.479 0.720 1.000 0.750 CB 1.506 9 residues pruned to eliminate duplicates Z: 9 17.432 2.326 0.493 0.697 1.000 0.625 CB 1.484 9 residues pruned to eliminate duplicates Z: 11 17.068 2.232 0.494 0.780 0.800 0.500 CB 1.581 11 residues pruned to eliminate duplicates Z: 32 14.353 2.140 0.420 0.324 0.742 0.419 CB 1.388 32 residues pruned to eliminate duplicates Z: 22 17.813 2.295 0.347 0.487 0.905 0.571 CB 1.408 22 residues pruned to eliminate duplicates Z: 12 15.239 1.989 0.479 0.851 0.818 0.727 CB 1.412 12 residues pruned to eliminate duplicates Z: 21 14.762 2.211 0.348 0.456 0.900 0.450 CB 1.287 21 residues pruned to eliminate duplicates Z: 37 19.235 2.251 0.276 0.393 0.833 0.333 CB 1.500 37 residues pruned to eliminate duplicates Z: 20 15.476 2.216 0.321 0.500 0.895 0.526 CB 1.356 20 residues pruned to eliminate duplicates Z: 22 15.187 2.185 0.458 0.498 0.810 0.619 CB 1.287 22 residues pruned to eliminate duplicates Z: 22 14.222 2.246 0.363 0.487 0.857 0.524 CB 1.198 22 residues pruned to eliminate duplicates Z: 35 18.743 2.248 0.344 0.380 0.853 0.471 CB 1.416 35 residues pruned to eliminate duplicates Z: 48 25.657 2.228 0.453 0.443 0.915 0.532 CB 1.340 48 residues pruned to eliminate duplicates Z: 6 2.768 1.944 0.036 0.226 0.800 0.400 CB 1.057 6 residues pruned to eliminate duplicates Z: 22 13.609 2.116 0.404 0.468 0.857 0.571 CB 1.205 22 residues pruned to eliminate duplicates Z: 21 17.546 2.276 0.241 0.517 0.950 0.550 CB 1.437 21 residues pruned to eliminate duplicates Z: 23 15.576 2.221 0.389 0.474 0.818 0.591 CB 1.350 23 residues pruned to eliminate duplicates Z: 22 16.752 2.209 0.355 0.486 0.905 0.524 CB 1.369 22 residues pruned to eliminate duplicates Z: 49 23.189 2.280 0.231 0.436 0.833 0.479 CB 1.528 49 residues pruned to eliminate duplicates Z: 38 18.698 2.239 0.338 0.424 0.784 0.432 CB 1.418 38 residues pruned to eliminate duplicates Z: 23 15.917 2.316 0.268 0.355 0.909 0.364 CB 1.487 23 residues pruned to eliminate duplicates Z: 34 20.108 2.303 0.305 0.414 0.848 0.455 CB 1.501 34 residues pruned to eliminate duplicates Z: 16 12.169 2.278 0.201 0.354 0.800 0.333 CB 1.681 16 residues pruned to eliminate duplicates Z: 49 23.764 2.231 0.348 0.455 0.833 0.458 CB 1.433 49 residues pruned to eliminate duplicates Z: 27 21.335 2.281 0.417 0.453 0.846 0.308 CB 1.605 27 residues pruned to eliminate duplicates Z: 9 12.817 2.173 0.606 0.416 0.875 0.250 CB 1.621 9 residues pruned to eliminate duplicates Z: 32 19.067 2.292 0.460 0.346 0.839 0.419 CB 1.443 32 residues pruned to eliminate duplicates Z: 29 20.518 2.228 0.238 0.398 0.964 0.464 CB 1.623 29 residues pruned to eliminate duplicates Z: 12 9.877 2.348 0.075 0.336 0.909 0.364 CB 1.552 12 residues pruned to eliminate duplicates Z: 26 12.268 2.243 0.284 0.248 0.840 0.400 CB 1.356 26 residues pruned to eliminate duplicates Z: 34 18.776 2.278 0.344 0.396 0.848 0.394 CB 1.404 34 residues pruned to eliminate duplicates Z: 39 18.109 2.211 0.292 0.369 0.842 0.395 CB 1.405 39 residues pruned to eliminate duplicates Z: 51 25.164 2.217 0.337 0.417 0.880 0.460 CB 1.488 49 residues pruned to eliminate duplicates Z: 10 8.590 2.023 0.158 0.465 0.889 0.333 CB 1.425 10 residues pruned to eliminate duplicates Z: 22 21.879 2.365 0.314 0.460 0.952 0.524 CB 1.680 22 residues pruned to eliminate duplicates Z: 27 18.719 2.327 0.205 0.413 0.923 0.462 CB 1.554 27 residues pruned to eliminate duplicates Z: 49 22.961 2.251 0.296 0.422 0.854 0.417 CB 1.443 49 residues pruned to eliminate duplicates Z: 29 19.480 2.216 0.302 0.419 0.929 0.393 CB 1.495 29 residues pruned to eliminate duplicates Z: 27 18.964 2.325 0.293 0.413 0.846 0.500 CB 1.602 27 residues pruned to eliminate duplicates Z: 28 16.079 2.255 0.132 0.383 0.889 0.444 CB 1.544 28 residues pruned to eliminate duplicates Z: 49 24.854 2.274 0.342 0.393 0.875 0.417 CB 1.504 49 residues pruned to eliminate duplicates Z: 27 20.379 2.331 0.288 0.411 0.885 0.385 CB 1.652 27 residues pruned to eliminate duplicates Z: 51 23.430 2.228 0.264 0.394 0.940 0.400 CB 1.401 51 residues pruned to eliminate duplicates Z: 39 20.646 2.287 0.289 0.347 0.895 0.342 CB 1.499 41 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 14 D: 20 E: 9 F: 49 CC for partial structure against native data = 16.41 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.717, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.790, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.876, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.873, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.871, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.866, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.861, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.856, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.852, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.849, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 978 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.468 2.152 0.388 0.673 0.727 0.636 CB 1.593 B: 7 6.684 1.712 0.250 0.561 0.833 0.667 CA 1.443 C: 17 10.373 2.204 0.083 0.486 0.750 0.562 CB 1.469 D: 12 16.736 1.936 0.499 0.854 1.000 0.818 CB 1.284 12 residues pruned to eliminate duplicates E: 10 11.670 2.103 0.117 0.691 1.000 0.667 CB 1.390 F: 7 8.146 1.606 0.458 0.771 0.833 0.333 N 1.340 7 residues pruned to eliminate duplicates G: 19 12.430 2.233 0.108 0.425 0.889 0.500 CB 1.440 17 residues pruned to eliminate duplicates H: 33 18.014 2.246 0.270 0.396 0.812 0.531 CB 1.533 11 residues pruned to eliminate duplicates I: 19 13.185 2.269 0.178 0.483 0.833 0.500 CB 1.418 19 residues pruned to eliminate duplicates J: 20 10.614 2.240 0.115 0.426 0.789 0.474 CB 1.335 17 residues pruned to eliminate duplicates K: 8 3.325 1.666 -0.086 0.345 0.857 0.571 CB 1.139 L: 7 7.962 2.032 0.395 0.784 0.833 0.667 CB 1.071 M: 14 10.142 2.286 0.204 0.372 0.846 0.538 CB 1.386 14 residues pruned to eliminate duplicates N: 10 19.237 2.140 0.573 0.745 1.000 0.778 CB 1.530 10 residues pruned to eliminate duplicates O: 10 13.242 2.166 0.471 0.620 0.889 0.556 CB 1.392 10 residues pruned to eliminate duplicates P: 9 4.463 1.761 0.532 0.357 0.625 0.625 N 1.092 Q: 10 18.114 2.107 0.224 0.865 1.000 0.889 CB 1.716 10 residues pruned to eliminate duplicates R: 11 8.322 2.137 0.442 0.422 0.800 0.400 CB 1.158 S: 22 15.760 2.248 0.297 0.499 0.857 0.619 CB 1.377 22 residues pruned to eliminate duplicates T: 11 14.988 2.158 0.088 0.697 1.000 0.700 CA 1.687 11 residues pruned to eliminate duplicates U: 7 5.077 1.864 0.257 0.705 0.667 0.667 N 1.101 7 residues pruned to eliminate duplicates V: 7 7.956 1.998 0.935 0.403 0.667 0.500 CB 1.395 9 residues pruned to eliminate duplicates W: 13 11.182 1.953 0.452 0.479 0.833 0.333 CB 1.396 X: 11 7.178 1.739 0.565 0.275 0.800 0.500 N 1.344 8 residues pruned to eliminate duplicates Y: 11 14.424 2.144 0.343 0.789 0.800 0.700 CB 1.537 11 residues pruned to eliminate duplicates Z: 12 13.452 2.284 0.089 0.553 1.000 0.636 CB 1.549 12 residues pruned to eliminate duplicates Z: 22 15.863 2.181 0.340 0.498 0.857 0.667 CB 1.384 22 residues pruned to eliminate duplicates Z: 8 8.430 1.863 0.840 0.568 0.857 0.571 CB 1.015 9 residues pruned to eliminate duplicates Z: 16 16.440 2.226 0.448 0.526 0.867 0.600 CB 1.482 16 residues pruned to eliminate duplicates Z: 12 13.233 2.053 0.467 0.594 1.000 0.545 CB 1.211 9 residues pruned to eliminate duplicates Z: 6 2.990 1.695 0.233 0.679 0.800 0.600 CB 0.679 6 residues pruned to eliminate duplicates Z: 11 17.675 2.075 0.503 0.733 0.900 0.900 CB 1.615 11 residues pruned to eliminate duplicates Z: 6 5.492 1.983 0.032 0.701 1.000 0.600 CB 0.999 Z: 14 10.003 2.141 0.056 0.443 0.923 0.538 CB 1.410 14 residues pruned to eliminate duplicates Z: 7 3.287 1.890 0.174 0.530 0.833 0.833 CB 0.704 Z: 16 4.869 1.743 0.588 0.235 0.667 0.267 CB 0.928 6 residues pruned to eliminate duplicates Z: 11 10.898 2.093 0.114 0.714 0.900 0.800 CB 1.352 11 residues pruned to eliminate duplicates Z: 11 15.875 1.977 0.355 0.743 0.900 0.700 N 1.676 11 residues pruned to eliminate duplicates Z: 16 12.963 2.308 0.118 0.523 0.867 0.667 CB 1.463 16 residues pruned to eliminate duplicates Z: 7 7.093 2.067 0.439 0.867 1.000 0.833 CB 0.712 Z: 13 9.057 1.902 0.236 0.561 0.833 0.500 CB 1.257 13 residues pruned to eliminate duplicates Z: 10 8.747 2.049 0.545 0.479 0.778 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 13 8.056 2.201 -0.147 0.515 0.833 0.583 CB 1.465 13 residues pruned to eliminate duplicates Z: 19 13.592 2.339 0.086 0.445 0.889 0.556 CB 1.501 19 residues pruned to eliminate duplicates Z: 8 3.957 1.877 0.375 0.439 0.857 0.571 CB 0.720 Z: 49 21.447 2.247 0.290 0.378 0.854 0.479 CB 1.425 51 residues pruned to eliminate duplicates Z: 32 13.124 2.162 0.247 0.315 0.839 0.387 CB 1.278 32 residues pruned to eliminate duplicates Z: 9 6.491 1.923 0.028 0.742 1.000 0.625 CB 0.935 7 residues pruned to eliminate duplicates Z: 11 5.883 1.991 0.322 0.343 0.800 0.400 CB 1.049 11 residues pruned to eliminate duplicates Z: 7 5.579 2.115 0.168 0.513 0.667 0.333 CB 1.366 Z: 13 8.923 2.215 0.252 0.295 0.917 0.417 CB 1.275 13 residues pruned to eliminate duplicates Z: 10 7.214 2.051 0.181 0.499 0.778 0.556 CB 1.278 10 residues pruned to eliminate duplicates Z: 10 16.248 2.220 0.481 0.820 0.778 0.556 CB 1.605 10 residues pruned to eliminate duplicates Z: 8 4.418 1.321 1.136 0.590 0.571 0.286 N 0.951 Z: 16 13.375 2.233 0.329 0.502 0.867 0.533 CB 1.341 16 residues pruned to eliminate duplicates Z: 16 11.431 2.182 0.289 0.370 0.867 0.600 CB 1.391 16 residues pruned to eliminate duplicates Z: 8 8.705 2.010 0.271 0.702 1.000 0.571 CB 1.071 Z: 20 11.427 1.876 0.378 0.506 0.789 0.526 CB 1.277 20 residues pruned to eliminate duplicates Z: 31 20.502 2.251 0.379 0.374 0.933 0.433 CB 1.479 31 residues pruned to eliminate duplicates Z: 6 4.013 1.837 0.166 0.502 1.000 0.400 CB 0.836 6 residues pruned to eliminate duplicates Z: 8 10.123 1.857 0.771 0.440 0.857 0.571 CB 1.444 8 residues pruned to eliminate duplicates Z: 10 3.619 2.034 0.107 0.194 0.667 0.333 CB 1.157 Z: 7 5.689 1.778 0.510 0.325 0.833 0.500 CB 1.259 Z: 6 10.445 1.828 0.251 0.784 1.000 0.600 N 1.592 6 residues pruned to eliminate duplicates Z: 9 8.326 2.165 0.144 0.612 0.750 0.375 CB 1.425 9 residues pruned to eliminate duplicates Z: 17 13.098 2.316 0.142 0.491 0.875 0.562 CB 1.428 17 residues pruned to eliminate duplicates Z: 11 7.755 1.840 0.597 0.386 0.800 0.400 CB 1.178 9 residues pruned to eliminate duplicates Z: 20 12.992 2.205 0.232 0.430 0.895 0.526 CB 1.318 20 residues pruned to eliminate duplicates Z: 6 2.601 1.554 0.578 0.296 0.600 0.400 CB 0.993 Z: 8 5.644 1.856 0.378 0.288 0.714 0.571 CB 1.482 8 residues pruned to eliminate duplicates Z: 11 10.173 2.272 0.011 0.476 1.000 0.600 CB 1.434 11 residues pruned to eliminate duplicates Z: 50 21.038 2.233 0.258 0.368 0.857 0.510 CB 1.438 50 residues pruned to eliminate duplicates Z: 7 4.175 1.628 0.305 0.462 0.667 0.333 CB 1.251 Z: 8 13.826 2.330 0.264 0.797 1.000 1.000 CB 1.367 8 residues pruned to eliminate duplicates Z: 10 12.782 2.159 0.329 0.800 0.667 0.333 CB 1.713 10 residues pruned to eliminate duplicates Z: 6 2.893 1.451 0.432 0.446 0.600 0.400 CB 1.098 Z: 11 8.404 2.213 0.572 0.246 0.700 0.300 CB 1.464 11 residues pruned to eliminate duplicates Z: 7 7.111 1.902 0.416 0.588 0.833 0.667 CB 1.189 7 residues pruned to eliminate duplicates Z: 16 10.182 2.351 0.015 0.456 0.800 0.600 CB 1.439 16 residues pruned to eliminate duplicates Z: 6 4.861 2.145 0.126 0.745 1.000 0.600 CB 0.723 Z: 11 5.557 2.097 -0.003 0.455 0.800 0.600 CB 1.100 11 residues pruned to eliminate duplicates Z: 11 6.381 2.147 0.035 0.344 0.700 0.500 CB 1.537 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.697 1.910 0.978 0.325 0.714 0.143 CB 1.137 10 residues pruned to eliminate duplicates Z: 6 2.583 1.362 0.717 0.357 0.600 0.400 N 0.961 Z: 6 3.322 1.547 1.001 0.315 0.600 0.400 N 0.982 3 residues pruned to eliminate duplicates Z: 6 4.012 1.434 0.554 0.414 1.000 0.200 CB 0.880 10 residues pruned to eliminate duplicates Z: 6 4.885 1.601 0.480 0.436 1.000 0.400 CA 0.984 6 residues pruned to eliminate duplicates Z: 7 5.155 2.011 -0.121 0.519 1.000 0.500 CB 1.168 7 residues pruned to eliminate duplicates Z: 6 6.348 2.105 0.116 0.634 0.800 0.800 CB 1.333 6 residues pruned to eliminate duplicates Z: 6 2.974 2.065 0.096 0.272 0.600 0.400 CB 1.269 6 residues pruned to eliminate duplicates Z: 12 13.170 2.204 0.219 0.587 0.909 0.545 CB 1.496 12 residues pruned to eliminate duplicates Z: 12 14.234 2.158 0.345 0.617 0.909 0.455 CB 1.456 12 residues pruned to eliminate duplicates Z: 13 17.280 2.144 0.436 0.700 1.000 0.583 CB 1.349 14 residues pruned to eliminate duplicates Z: 8 8.910 1.831 0.075 0.607 1.000 0.429 CB 1.545 8 residues pruned to eliminate duplicates Z: 13 15.356 2.130 0.248 0.642 0.917 0.500 CB 1.593 13 residues pruned to eliminate duplicates Z: 12 14.719 2.184 0.369 0.686 0.818 0.636 CB 1.529 12 residues pruned to eliminate duplicates Z: 12 17.358 2.130 0.465 0.671 1.000 0.545 CB 1.432 13 residues pruned to eliminate duplicates Z: 7 5.209 1.494 0.464 0.585 0.833 0.667 CB 1.075 7 residues pruned to eliminate duplicates Z: 21 15.233 2.307 0.152 0.475 0.850 0.500 CB 1.547 22 residues pruned to eliminate duplicates Z: 8 4.607 1.740 0.449 0.325 0.714 0.429 CB 1.171 8 residues pruned to eliminate duplicates Z: 17 12.799 2.338 0.115 0.393 0.875 0.438 CB 1.571 19 residues pruned to eliminate duplicates Z: 7 4.333 1.762 0.284 0.352 0.833 0.333 CB 1.102 7 residues pruned to eliminate duplicates Z: 20 13.186 2.284 0.115 0.441 0.842 0.474 CB 1.499 20 residues pruned to eliminate duplicates Z: 6 2.548 1.561 -0.042 0.218 1.000 0.600 CB 1.061 6 residues pruned to eliminate duplicates Z: 19 13.258 2.285 0.055 0.429 0.889 0.444 CB 1.570 17 residues pruned to eliminate duplicates Z: 6 2.117 1.774 0.284 0.100 0.600 0.200 CB 1.154 6 residues pruned to eliminate duplicates Z: 20 12.001 2.282 0.038 0.462 0.789 0.579 CB 1.531 20 residues pruned to eliminate duplicates Z: 19 14.830 2.332 0.200 0.485 0.833 0.611 CB 1.521 19 residues pruned to eliminate duplicates Z: 10 16.105 2.136 0.567 0.715 1.000 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 9 20.797 2.303 0.600 0.788 1.000 0.625 CB 1.549 9 residues pruned to eliminate duplicates Z: 10 17.380 2.160 0.497 0.679 1.000 0.667 CB 1.521 10 residues pruned to eliminate duplicates Z: 10 17.257 2.172 0.615 0.719 1.000 0.667 CB 1.345 10 residues pruned to eliminate duplicates Z: 10 15.669 2.142 0.686 0.675 0.889 0.444 CB 1.384 10 residues pruned to eliminate duplicates Z: 9 18.994 2.352 0.565 0.687 1.000 0.625 CB 1.536 9 residues pruned to eliminate duplicates Z: 9 18.620 2.360 0.446 0.757 1.000 0.750 CB 1.535 9 residues pruned to eliminate duplicates Z: 19 12.942 2.195 0.313 0.428 0.833 0.389 CB 1.369 19 residues pruned to eliminate duplicates Z: 9 8.482 1.817 0.682 0.363 0.750 0.375 N 1.515 9 residues pruned to eliminate duplicates Z: 35 16.268 2.219 0.212 0.367 0.853 0.412 CB 1.404 35 residues pruned to eliminate duplicates Z: 48 19.791 2.234 0.261 0.420 0.787 0.404 CB 1.415 48 residues pruned to eliminate duplicates Z: 22 15.690 2.252 0.296 0.468 0.857 0.524 CB 1.414 22 residues pruned to eliminate duplicates Z: 21 19.493 2.260 0.385 0.530 0.900 0.650 CB 1.502 21 residues pruned to eliminate duplicates Z: 21 16.360 2.185 0.405 0.458 0.950 0.550 CB 1.309 21 residues pruned to eliminate duplicates Z: 36 18.074 2.256 0.371 0.344 0.857 0.343 CB 1.365 36 residues pruned to eliminate duplicates Z: 23 15.521 2.186 0.406 0.467 0.864 0.545 CB 1.288 23 residues pruned to eliminate duplicates Z: 26 15.091 2.224 0.302 0.414 0.840 0.520 CB 1.357 26 residues pruned to eliminate duplicates Z: 21 16.421 2.253 0.330 0.501 0.900 0.500 CB 1.360 21 residues pruned to eliminate duplicates Z: 33 22.448 2.283 0.464 0.391 0.906 0.375 CB 1.470 33 residues pruned to eliminate duplicates Z: 30 17.341 2.268 0.278 0.393 0.828 0.517 CB 1.503 30 residues pruned to eliminate duplicates Z: 32 18.982 2.291 0.325 0.405 0.839 0.484 CB 1.481 32 residues pruned to eliminate duplicates Z: 39 17.228 2.222 0.219 0.386 0.816 0.447 CB 1.428 38 residues pruned to eliminate duplicates Z: 9 4.784 1.601 0.314 0.403 0.750 0.125 CB 1.186 9 residues pruned to eliminate duplicates Z: 15 9.641 2.326 0.136 0.316 0.714 0.286 CB 1.674 15 residues pruned to eliminate duplicates Z: 32 19.319 2.289 0.355 0.358 0.903 0.516 CB 1.444 32 residues pruned to eliminate duplicates Z: 32 19.306 2.306 0.309 0.363 0.903 0.484 CB 1.474 32 residues pruned to eliminate duplicates Z: 38 17.447 2.234 0.163 0.386 0.838 0.459 CB 1.488 38 residues pruned to eliminate duplicates Z: 23 10.247 2.305 0.169 0.263 0.818 0.318 CB 1.299 23 residues pruned to eliminate duplicates Z: 12 9.598 2.440 0.062 0.273 0.818 0.182 CB 1.764 12 residues pruned to eliminate duplicates Z: 28 12.111 2.213 0.125 0.293 0.889 0.370 CB 1.329 28 residues pruned to eliminate duplicates Z: 16 11.054 2.309 0.267 0.279 0.800 0.133 CB 1.565 16 residues pruned to eliminate duplicates Z: 49 21.784 2.244 0.255 0.374 0.875 0.479 CB 1.460 49 residues pruned to eliminate duplicates Z: 48 21.953 2.256 0.244 0.403 0.851 0.489 CB 1.484 49 residues pruned to eliminate duplicates Z: 7 8.379 1.861 0.247 0.638 1.000 0.833 CA 1.296 7 residues pruned to eliminate duplicates Z: 38 15.743 2.266 0.128 0.348 0.838 0.378 CB 1.425 38 residues pruned to eliminate duplicates Z: 29 18.232 2.285 0.270 0.347 0.929 0.536 CB 1.508 30 residues pruned to eliminate duplicates Z: 7 10.095 2.148 0.385 0.417 1.000 0.500 N 1.510 7 residues pruned to eliminate duplicates Z: 17 15.098 2.164 0.217 0.506 0.938 0.625 CB 1.521 17 residues pruned to eliminate duplicates Z: 12 19.823 2.258 0.559 0.619 0.909 0.545 CB 1.669 12 residues pruned to eliminate duplicates Z: 39 16.101 2.264 0.180 0.359 0.816 0.447 CB 1.395 39 residues pruned to eliminate duplicates Z: 30 16.718 2.192 0.232 0.374 0.862 0.414 CB 1.527 30 residues pruned to eliminate duplicates Z: 50 22.105 2.241 0.278 0.390 0.857 0.490 CB 1.445 49 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 12 D: 21 E: 10 F: 49 CC for partial structure against native data = 12.79 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.792, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.893, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.955, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.936, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.921, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.905, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.894, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.882, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.875, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.866, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 986 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.088 2.179 0.253 0.871 0.889 0.889 CB 1.612 B: 10 12.775 2.145 0.240 0.818 0.889 0.444 CB 1.366 10 residues pruned to eliminate duplicates C: 6 5.695 2.184 0.351 0.493 0.800 0.400 CB 1.086 D: 6 7.018 1.695 0.453 0.728 1.000 1.000 CB 1.038 E: 9 4.901 1.821 0.213 0.724 0.875 0.500 CB 0.732 F: 9 10.864 2.156 0.212 0.734 1.000 0.875 CB 1.191 G: 9 7.974 2.168 0.182 0.548 0.750 0.750 CB 1.400 H: 11 6.885 1.962 0.391 0.674 0.700 0.500 CB 0.971 11 residues pruned to eliminate duplicates I: 8 6.161 1.976 0.152 0.496 0.857 0.571 CB 1.198 7 residues pruned to eliminate duplicates J: 6 5.244 2.026 0.622 0.464 0.800 0.600 CB 0.925 7 residues pruned to eliminate duplicates K: 7 2.845 1.782 0.034 0.546 0.833 0.667 CB 0.723 L: 7 6.867 1.796 0.613 0.517 0.833 0.500 N 1.142 M: 14 9.032 1.926 0.073 0.420 1.000 0.462 CB 1.318 12 residues pruned to eliminate duplicates N: 9 6.675 2.190 0.320 0.396 0.875 0.500 CB 1.042 5 residues pruned to eliminate duplicates O: 9 4.114 2.050 0.085 0.160 0.625 0.250 CB 1.587 6 1.983 1.913 -0.241 0.283 0.600 0.600 CB 1.300 ? P: 11 14.534 2.232 0.291 0.702 1.000 0.500 CB 1.327 Q: 7 4.429 2.074 0.730 0.203 0.500 0.333 N 1.435 6 1.310 1.234 0.568 0.397 0.800 0.600 CB 0.422 ? R: 22 11.994 2.170 0.220 0.355 0.857 0.381 CB 1.348 16 residues pruned to eliminate duplicates S: 6 7.483 1.766 1.252 0.789 0.800 0.600 CB 0.816 6 1.227 1.623 0.344 0.359 0.600 0.400 CB 0.488 ? 6 1.805 1.570 0.918 0.297 0.600 0.400 CB 0.561 ? 7 0.702 1.663 0.580 0.362 0.833 0.500 CB 0.152 ? T: 12 13.522 1.801 0.768 0.490 0.818 0.364 CB 1.580 U: 6 6.910 2.198 0.337 0.693 1.000 0.800 CB 0.882 10 residues pruned to eliminate duplicates V: 6 6.092 1.732 0.159 0.643 0.800 0.800 CB 1.485 5 residues pruned to eliminate duplicates W: 9 3.567 1.855 0.141 0.240 0.625 0.500 CB 1.289 X: 8 9.175 2.163 0.310 0.518 0.857 0.286 CB 1.402 8 residues pruned to eliminate duplicates Y: 9 6.817 2.098 -0.046 0.493 0.875 0.625 CB 1.386 9 residues pruned to eliminate duplicates Z: 10 5.075 1.797 0.732 0.234 0.556 0.222 CB 1.333 10 residues pruned to eliminate duplicates Z: 18 10.142 2.096 0.118 0.462 0.765 0.412 CB 1.426 19 residues pruned to eliminate duplicates Z: 7 10.217 2.229 0.417 0.755 0.833 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 4.672 1.294 0.380 0.695 1.000 0.800 O 0.980 6 residues pruned to eliminate duplicates Z: 7 2.119 1.726 0.469 0.341 0.667 0.333 CB 0.608 Z: 10 16.446 2.111 0.809 0.697 0.889 0.778 CB 1.349 10 residues pruned to eliminate duplicates Z: 7 2.826 1.721 0.235 0.219 0.667 0.167 CB 1.132 Z: 10 5.426 1.824 0.426 0.341 0.556 0.111 CB 1.489 10 residues pruned to eliminate duplicates Z: 24 9.542 1.867 0.162 0.385 0.783 0.478 CB 1.325 22 residues pruned to eliminate duplicates Z: 20 13.678 2.080 0.400 0.417 0.842 0.526 CB 1.396 10 residues pruned to eliminate duplicates Z: 11 14.169 2.065 0.363 0.854 0.900 0.800 CB 1.306 10 residues pruned to eliminate duplicates Z: 9 8.470 2.185 0.077 0.576 0.875 0.500 CB 1.352 8 residues pruned to eliminate duplicates Z: 12 7.525 1.899 0.207 0.444 0.818 0.545 CB 1.282 12 residues pruned to eliminate duplicates Z: 9 6.923 1.787 0.270 0.819 0.875 0.625 CB 0.935 8 residues pruned to eliminate duplicates Z: 22 10.283 1.983 0.030 0.395 0.905 0.524 CB 1.357 28 residues pruned to eliminate duplicates Z: 11 11.900 1.958 0.406 0.721 0.800 0.800 CB 1.399 11 residues pruned to eliminate duplicates Z: 9 9.364 2.172 0.034 0.814 0.875 0.625 CB 1.282 10 residues pruned to eliminate duplicates Z: 6 5.118 1.387 0.791 0.461 1.000 0.600 C 0.959 Z: 9 11.048 2.244 0.603 0.393 0.750 0.500 CB 1.623 9 residues pruned to eliminate duplicates Z: 10 6.373 1.764 0.622 0.274 0.667 0.444 CB 1.439 10 residues pruned to eliminate duplicates Z: 6 3.987 1.755 0.107 0.394 0.800 0.400 CB 1.283 Z: 18 10.576 2.001 0.072 0.471 0.882 0.529 CB 1.395 19 residues pruned to eliminate duplicates Z: 6 4.929 2.034 0.056 0.419 0.800 0.400 N 1.396 6 residues pruned to eliminate duplicates Z: 10 10.063 2.156 0.025 0.777 0.889 0.889 CB 1.336 10 residues pruned to eliminate duplicates Z: 8 7.436 1.772 0.422 0.807 0.857 0.714 CB 0.995 10 residues pruned to eliminate duplicates Z: 8 11.231 2.280 0.596 0.725 0.857 0.714 CB 1.111 9 residues pruned to eliminate duplicates Z: 8 3.669 2.015 0.483 0.186 0.714 0.429 CB 0.947 Z: 7 2.523 1.556 0.129 0.196 0.833 0.500 O 1.011 Z: 12 9.579 2.087 -0.114 0.543 1.000 0.636 CB 1.497 12 residues pruned to eliminate duplicates Z: 11 9.936 2.127 0.006 0.702 0.800 0.800 CB 1.527 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.871 1.850 0.533 0.331 0.500 0.333 CB 1.341 7 residues pruned to eliminate duplicates Z: 6 6.286 1.832 0.420 0.426 0.800 0.400 N 1.458 6 residues pruned to eliminate duplicates Z: 6 5.002 1.963 0.257 0.409 0.800 0.400 CB 1.246 6 residues pruned to eliminate duplicates Z: 11 17.017 2.294 0.345 0.678 1.000 0.400 CB 1.481 12 residues pruned to eliminate duplicates Z: 6 7.260 1.739 0.713 0.474 0.800 0.600 O 1.398 6 residues pruned to eliminate duplicates Z: 11 16.438 2.282 0.310 0.695 1.000 0.500 CB 1.454 11 residues pruned to eliminate duplicates Z: 6 7.876 1.805 0.597 0.449 1.000 0.400 CA 1.287 6 residues pruned to eliminate duplicates Z: 6 2.505 1.814 -0.254 0.348 0.800 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 19 11.910 2.092 0.035 0.431 0.944 0.444 CB 1.475 19 residues pruned to eliminate duplicates Z: 15 11.218 2.068 0.237 0.525 0.857 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 12 11.888 2.093 0.135 0.569 0.909 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 16 7.879 2.021 0.118 0.497 0.733 0.467 CB 1.232 16 residues pruned to eliminate duplicates Z: 12 11.574 2.128 0.222 0.583 0.818 0.636 CB 1.514 12 residues pruned to eliminate duplicates Z: 18 13.275 2.144 0.274 0.470 0.824 0.529 CB 1.475 19 residues pruned to eliminate duplicates Z: 10 14.744 2.074 0.542 0.663 1.000 0.556 CB 1.322 8 residues pruned to eliminate duplicates Z: 10 13.992 2.053 0.607 0.737 1.000 0.667 CB 1.143 10 residues pruned to eliminate duplicates Z: 9 8.424 2.202 0.580 0.556 0.875 0.625 CB 0.926 9 residues pruned to eliminate duplicates Z: 9 11.339 2.132 0.580 0.547 0.875 0.750 CB 1.300 9 residues pruned to eliminate duplicates Z: 9 15.004 2.214 0.488 0.783 1.000 0.750 CB 1.255 9 residues pruned to eliminate duplicates Z: 8 14.339 2.279 0.673 0.771 1.000 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 7 7.632 2.045 0.552 0.418 0.833 0.333 N 1.283 7 residues pruned to eliminate duplicates Z: 9 8.819 1.946 0.668 0.543 0.875 0.500 N 1.053 9 residues pruned to eliminate duplicates Z: 8 7.325 1.811 0.747 0.456 0.714 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 20 12.864 2.115 0.251 0.498 0.895 0.684 CB 1.248 20 residues pruned to eliminate duplicates Z: 10 18.696 2.171 0.650 0.809 0.889 0.889 CB 1.496 20 residues pruned to eliminate duplicates Z: 10 20.798 2.112 0.556 0.852 1.000 0.556 CB 1.560 10 residues pruned to eliminate duplicates Z: 10 21.012 2.171 0.566 0.869 1.000 0.778 CB 1.505 11 residues pruned to eliminate duplicates Z: 10 19.093 2.203 0.414 0.854 1.000 0.889 CB 1.509 10 residues pruned to eliminate duplicates Z: 19 13.893 2.103 0.310 0.499 0.889 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 10 11.228 1.907 0.653 0.545 0.778 0.556 N 1.461 10 residues pruned to eliminate duplicates Z: 18 12.221 2.161 0.227 0.408 0.941 0.471 CB 1.308 17 residues pruned to eliminate duplicates Z: 12 10.809 2.032 0.389 0.486 0.909 0.364 CB 1.288 12 residues pruned to eliminate duplicates Z: 17 11.579 2.090 0.311 0.374 0.875 0.312 CB 1.381 17 residues pruned to eliminate duplicates Z: 16 8.677 2.160 0.283 0.346 0.933 0.533 CB 1.024 16 residues pruned to eliminate duplicates Z: 19 13.744 2.116 0.432 0.502 0.833 0.722 CB 1.280 19 residues pruned to eliminate duplicates Z: 15 10.992 2.189 0.525 0.397 0.786 0.643 CB 1.249 15 residues pruned to eliminate duplicates Z: 18 13.573 2.133 0.398 0.454 0.882 0.588 CB 1.311 18 residues pruned to eliminate duplicates Z: 9 6.381 2.015 0.289 0.498 1.000 0.750 CB 0.870 9 residues pruned to eliminate duplicates Z: 19 14.204 2.103 0.316 0.490 0.889 0.611 CB 1.375 19 residues pruned to eliminate duplicates Z: 9 5.815 1.933 0.236 0.464 0.875 0.500 CB 1.020 9 residues pruned to eliminate duplicates Z: 18 10.748 2.147 0.496 0.328 0.765 0.353 CB 1.282 18 residues pruned to eliminate duplicates Z: 21 13.665 2.056 0.413 0.505 0.850 0.550 CB 1.231 20 residues pruned to eliminate duplicates Z: 7 9.469 2.345 0.067 0.536 1.000 0.833 CB 1.492 7 residues pruned to eliminate duplicates Z: 12 8.362 2.152 0.272 0.330 0.818 0.455 CB 1.356 11 residues pruned to eliminate duplicates Z: 7 10.154 1.905 0.331 0.673 1.000 0.500 CB 1.393 7 residues pruned to eliminate duplicates Z: 10 7.241 2.227 0.132 0.286 0.889 0.333 CB 1.369 10 residues pruned to eliminate duplicates Z: 16 7.720 2.163 0.124 0.267 0.867 0.200 CB 1.234 16 residues pruned to eliminate duplicates Z: 24 12.251 2.177 0.016 0.408 0.913 0.609 CB 1.393 33 residues pruned to eliminate duplicates Z: 11 9.752 1.845 0.154 0.484 1.000 0.300 CB 1.472 11 residues pruned to eliminate duplicates Z: 17 6.577 2.118 -0.075 0.378 0.750 0.438 CB 1.275 17 residues pruned to eliminate duplicates Z: 21 13.520 2.180 0.161 0.327 0.950 0.400 CB 1.520 22 residues pruned to eliminate duplicates Z: 6 11.980 1.968 0.500 0.672 1.000 0.000 CA 1.549 6 residues pruned to eliminate duplicates Z: 25 13.565 2.160 0.198 0.313 0.875 0.500 CB 1.503 23 residues pruned to eliminate duplicates Z: 7 13.605 2.205 0.520 0.454 1.000 0.667 O 1.737 7 residues pruned to eliminate duplicates Z: 11 14.833 2.098 0.857 0.424 0.800 0.700 N 1.628 11 residues pruned to eliminate duplicates Z: 6 3.727 1.777 0.876 0.412 0.600 0.600 CA 0.914 83 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 20 D: 10 E: 21 F: 14 CC for partial structure against native data = 12.04 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.731, Connect. = 0.772 for dens.mod. cycle 1 = 0.300, Contrast = 0.821, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.896, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.890, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.884, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.874, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.866, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.859, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.853, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.848, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 978 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.445 2.248 0.191 0.740 0.900 0.700 CB 1.740 B: 21 16.830 2.291 0.199 0.480 0.850 0.500 CB 1.644 C: 21 16.728 2.267 0.327 0.466 0.850 0.550 CB 1.515 21 residues pruned to eliminate duplicates D: 11 11.851 2.235 0.105 0.741 0.900 0.700 CB 1.359 11 residues pruned to eliminate duplicates E: 10 14.376 1.970 0.533 0.634 1.000 0.556 CB 1.400 F: 12 10.754 2.193 0.301 0.665 0.727 0.727 CB 1.342 12 residues pruned to eliminate duplicates G: 10 5.149 2.148 0.121 0.449 0.889 0.667 CB 0.844 H: 8 6.751 1.928 0.315 0.701 0.714 0.571 N 1.174 8 residues pruned to eliminate duplicates I: 7 2.377 1.665 0.099 0.273 0.667 0.667 O 1.029 J: 25 12.630 2.208 0.308 0.458 0.792 0.625 CB 1.177 21 residues pruned to eliminate duplicates K: 21 13.733 2.179 0.178 0.489 0.750 0.550 CB 1.611 21 residues pruned to eliminate duplicates L: 23 13.869 2.195 0.096 0.444 0.864 0.409 CB 1.508 23 residues pruned to eliminate duplicates M: 7 3.418 2.066 -0.005 0.514 0.667 0.500 CB 1.004 N: 13 10.569 2.080 0.347 0.444 0.750 0.333 CB 1.538 O: 7 17.791 2.294 0.637 0.774 1.000 0.833 CB 1.518 7 residues pruned to eliminate duplicates P: 13 10.600 2.260 0.450 0.303 0.917 0.250 CB 1.269 Q: 22 14.327 2.248 0.206 0.440 0.857 0.571 CB 1.431 22 residues pruned to eliminate duplicates R: 7 5.377 2.142 0.105 0.803 1.000 1.000 CB 0.712 S: 10 8.743 2.143 0.271 0.628 0.667 0.556 CB 1.423 10 residues pruned to eliminate duplicates T: 21 14.159 2.219 0.350 0.442 0.750 0.450 CB 1.496 21 residues pruned to eliminate duplicates U: 10 19.229 2.285 0.673 0.623 1.000 0.556 CB 1.493 10 residues pruned to eliminate duplicates V: 22 11.493 2.181 0.123 0.476 0.762 0.429 CB 1.377 22 residues pruned to eliminate duplicates W: 31 15.310 2.246 0.340 0.358 0.833 0.500 CB 1.300 36 residues pruned to eliminate duplicates X: 23 18.737 2.327 0.298 0.373 0.955 0.591 CB 1.587 12 residues pruned to eliminate duplicates Y: 6 4.018 1.867 0.751 0.331 0.600 0.400 CB 1.102 Z: 15 13.891 2.103 0.198 0.547 1.000 0.571 CB 1.406 15 residues pruned to eliminate duplicates Z: 21 15.737 2.264 0.293 0.517 0.900 0.700 CB 1.313 21 residues pruned to eliminate duplicates Z: 12 14.692 2.160 0.563 0.697 0.727 0.636 CB 1.508 12 residues pruned to eliminate duplicates Z: 8 10.186 2.131 0.553 0.580 0.714 0.714 CB 1.507 9 residues pruned to eliminate duplicates Z: 6 3.346 1.406 0.511 0.381 0.800 0.600 N 0.999 Z: 15 12.382 2.198 0.212 0.441 0.929 0.429 CB 1.423 15 residues pruned to eliminate duplicates Z: 11 10.424 2.174 0.005 0.640 0.900 0.600 CB 1.471 11 residues pruned to eliminate duplicates Z: 21 14.411 2.182 0.264 0.482 0.900 0.650 CB 1.322 21 residues pruned to eliminate duplicates Z: 21 11.084 2.203 0.156 0.443 0.750 0.550 CB 1.377 21 residues pruned to eliminate duplicates Z: 11 11.838 2.056 0.363 0.648 0.900 0.600 CB 1.292 11 residues pruned to eliminate duplicates Z: 9 5.533 1.943 0.431 0.291 0.625 0.375 CB 1.424 Z: 11 7.874 1.939 0.343 0.316 0.800 0.400 CB 1.464 Z: 9 20.928 2.342 0.622 0.744 1.000 0.500 CB 1.566 10 residues pruned to eliminate duplicates Z: 6 12.810 2.174 0.870 0.629 0.800 0.600 CB 1.561 6 residues pruned to eliminate duplicates Z: 14 15.442 2.281 0.199 0.567 0.923 0.615 CB 1.589 14 residues pruned to eliminate duplicates Z: 6 4.515 1.336 0.696 0.613 0.800 0.400 CB 1.001 Z: 6 3.929 2.113 -0.044 0.725 0.800 0.600 CB 0.888 7 residues pruned to eliminate duplicates Z: 40 19.990 2.292 0.363 0.396 0.897 0.513 CB 1.274 40 residues pruned to eliminate duplicates Z: 10 7.213 1.869 0.292 0.379 0.778 0.444 CB 1.456 10 residues pruned to eliminate duplicates Z: 7 7.024 1.888 0.587 0.438 0.833 0.667 CB 1.224 7 residues pruned to eliminate duplicates Z: 10 23.287 2.277 0.806 0.705 1.000 0.778 CB 1.566 9 residues pruned to eliminate duplicates Z: 11 14.610 2.125 0.279 0.797 0.900 0.700 CB 1.457 11 residues pruned to eliminate duplicates Z: 13 11.493 1.967 0.324 0.596 0.917 0.750 CB 1.268 13 residues pruned to eliminate duplicates Z: 6 2.837 1.457 0.149 0.391 0.800 0.600 CB 1.064 Z: 11 6.674 2.099 0.152 0.223 0.800 0.400 CB 1.509 11 residues pruned to eliminate duplicates Z: 13 12.706 2.175 0.206 0.437 0.917 0.583 CB 1.628 13 residues pruned to eliminate duplicates Z: 7 8.174 2.131 0.098 0.711 1.000 0.333 CB 1.177 7 residues pruned to eliminate duplicates Z: 10 5.515 1.901 0.372 0.285 0.778 0.333 CB 1.156 10 residues pruned to eliminate duplicates Z: 6 6.733 1.686 0.280 0.649 0.800 0.800 CA 1.518 Z: 7 8.682 2.017 0.595 0.733 0.833 0.833 CB 1.072 Z: 10 10.218 1.792 0.334 0.617 1.000 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 7 4.353 1.340 0.678 0.473 1.000 0.500 O 0.813 Z: 21 14.339 2.148 0.234 0.513 0.900 0.550 CB 1.327 21 residues pruned to eliminate duplicates Z: 25 17.485 2.237 0.401 0.362 0.875 0.583 CB 1.510 24 residues pruned to eliminate duplicates Z: 7 3.300 1.698 0.972 0.268 0.500 0.500 CB 1.048 Z: 16 6.698 1.998 0.115 0.309 0.733 0.467 CB 1.308 16 residues pruned to eliminate duplicates Z: 11 13.236 2.209 0.351 0.372 1.000 0.300 CB 1.608 11 residues pruned to eliminate duplicates Z: 22 12.637 2.204 0.034 0.437 0.857 0.571 CB 1.506 22 residues pruned to eliminate duplicates Z: 14 10.560 2.038 0.464 0.568 0.769 0.385 CB 1.195 14 residues pruned to eliminate duplicates 6 1.608 1.259 0.217 0.385 0.600 0.400 N 0.884 ? Z: 8 10.997 2.080 0.167 0.833 1.000 0.857 CB 1.285 Z: 7 3.769 1.905 0.282 0.226 0.667 0.500 N 1.302 Z: 8 7.896 2.212 0.230 0.668 0.714 0.429 CB 1.315 8 residues pruned to eliminate duplicates Z: 6 3.654 1.592 0.309 0.626 1.000 0.800 N 0.696 Z: 12 9.378 2.194 0.188 0.534 0.727 0.727 CB 1.443 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.234 1.331 0.987 0.390 1.000 0.600 CB 1.185 5 residues pruned to eliminate duplicates Z: 6 4.175 1.676 -0.036 0.481 1.000 0.800 N 1.178 6 residues pruned to eliminate duplicates Z: 21 15.674 2.277 0.104 0.459 0.950 0.500 CB 1.530 21 residues pruned to eliminate duplicates Z: 18 12.656 2.109 0.257 0.446 0.824 0.412 CB 1.486 18 residues pruned to eliminate duplicates Z: 14 14.716 2.288 0.175 0.562 0.923 0.538 CB 1.549 14 residues pruned to eliminate duplicates Z: 18 14.825 2.380 0.190 0.449 0.824 0.471 CB 1.625 18 residues pruned to eliminate duplicates Z: 14 14.147 2.309 0.101 0.561 0.923 0.538 CB 1.576 14 residues pruned to eliminate duplicates Z: 22 14.772 2.226 0.188 0.460 0.857 0.429 CB 1.482 22 residues pruned to eliminate duplicates Z: 21 14.033 2.267 0.110 0.429 0.850 0.500 CB 1.579 21 residues pruned to eliminate duplicates Z: 22 14.373 2.259 0.040 0.440 0.905 0.524 CB 1.570 22 residues pruned to eliminate duplicates Z: 21 14.796 2.298 0.055 0.476 0.900 0.500 CB 1.554 21 residues pruned to eliminate duplicates Z: 24 14.825 2.115 0.290 0.427 0.870 0.391 CB 1.405 24 residues pruned to eliminate duplicates Z: 22 14.275 2.229 0.114 0.443 0.905 0.524 CB 1.470 22 residues pruned to eliminate duplicates Z: 21 18.478 2.301 0.221 0.486 0.900 0.500 CB 1.657 21 residues pruned to eliminate duplicates Z: 10 15.255 2.238 0.634 0.737 0.778 0.667 CB 1.445 10 residues pruned to eliminate duplicates Z: 11 13.417 2.125 0.277 0.673 0.900 0.600 CB 1.481 11 residues pruned to eliminate duplicates Z: 11 13.090 2.139 0.604 0.603 0.800 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 10 18.584 2.334 0.541 0.698 0.889 0.556 CB 1.618 10 residues pruned to eliminate duplicates Z: 10 13.441 2.159 0.542 0.681 0.889 0.556 CB 1.282 10 residues pruned to eliminate duplicates Z: 11 11.755 2.091 0.483 0.578 0.800 0.500 CB 1.389 10 residues pruned to eliminate duplicates Z: 10 20.647 2.195 0.572 0.734 1.000 0.667 CB 1.617 11 residues pruned to eliminate duplicates Z: 11 17.453 2.026 0.506 0.687 1.000 0.600 CB 1.524 11 residues pruned to eliminate duplicates Z: 20 12.698 2.245 0.253 0.476 0.895 0.421 CB 1.186 20 residues pruned to eliminate duplicates Z: 26 10.758 2.156 0.338 0.440 0.800 0.560 CB 0.992 26 residues pruned to eliminate duplicates Z: 12 14.801 2.141 0.413 0.758 0.818 0.727 CB 1.433 12 residues pruned to eliminate duplicates Z: 12 11.760 2.050 0.343 0.685 0.818 0.727 CB 1.329 12 residues pruned to eliminate duplicates Z: 29 12.787 2.145 0.304 0.401 0.857 0.393 CB 1.119 29 residues pruned to eliminate duplicates Z: 11 18.570 2.314 0.549 0.705 0.800 0.700 CB 1.700 11 residues pruned to eliminate duplicates Z: 20 17.365 2.261 0.486 0.472 0.895 0.474 CB 1.363 20 residues pruned to eliminate duplicates Z: 13 15.521 2.259 0.360 0.562 0.833 0.500 CB 1.648 13 residues pruned to eliminate duplicates Z: 20 15.759 2.271 0.406 0.477 0.895 0.474 CB 1.295 20 residues pruned to eliminate duplicates Z: 21 14.712 2.218 0.254 0.479 0.900 0.700 CB 1.342 21 residues pruned to eliminate duplicates Z: 22 14.447 2.193 0.448 0.465 0.857 0.571 CB 1.200 22 residues pruned to eliminate duplicates Z: 21 11.819 2.234 0.284 0.399 0.800 0.500 CB 1.281 21 residues pruned to eliminate duplicates Z: 9 9.088 2.177 0.418 0.475 1.000 0.625 CB 1.068 9 residues pruned to eliminate duplicates Z: 31 13.214 2.236 0.200 0.360 0.833 0.333 CB 1.254 31 residues pruned to eliminate duplicates Z: 19 12.377 2.317 0.296 0.434 0.944 0.667 CB 1.101 19 residues pruned to eliminate duplicates Z: 20 15.962 2.177 0.574 0.550 0.842 0.526 CB 1.209 20 residues pruned to eliminate duplicates Z: 11 7.030 2.202 0.338 0.412 1.000 0.700 CB 0.828 11 residues pruned to eliminate duplicates Z: 21 13.539 2.274 0.275 0.502 0.850 0.650 CB 1.226 21 residues pruned to eliminate duplicates Z: 21 18.339 2.288 0.453 0.522 0.950 0.550 CB 1.271 21 residues pruned to eliminate duplicates Z: 6 5.913 2.001 -0.098 0.594 1.000 0.800 CB 1.339 6 residues pruned to eliminate duplicates Z: 44 25.135 2.298 0.386 0.438 0.907 0.535 CB 1.415 44 residues pruned to eliminate duplicates Z: 45 21.352 2.282 0.237 0.423 0.909 0.477 CB 1.359 45 residues pruned to eliminate duplicates Z: 8 13.960 1.923 0.743 0.538 1.000 0.571 N 1.516 8 residues pruned to eliminate duplicates Z: 18 19.519 2.341 0.231 0.462 1.000 0.529 CB 1.708 18 residues pruned to eliminate duplicates Z: 10 11.129 2.416 0.272 0.294 1.000 0.111 CB 1.521 10 residues pruned to eliminate duplicates Z: 12 9.941 2.340 0.316 0.304 0.909 0.182 CB 1.331 12 residues pruned to eliminate duplicates Z: 44 23.100 2.313 0.259 0.420 0.930 0.605 CB 1.414 44 residues pruned to eliminate duplicates Z: 24 18.344 2.340 0.307 0.364 0.957 0.435 CB 1.513 25 residues pruned to eliminate duplicates Z: 7 7.272 2.164 0.193 0.439 0.833 0.500 CB 1.469 7 residues pruned to eliminate duplicates 87 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 21 D: 10 E: 44 CC for partial structure against native data = 14.46 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.747, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.837, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.913, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.904, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.894, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.883, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.874, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.865, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.858, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.853, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 990 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 20.716 2.341 0.413 0.793 0.900 0.800 CB 1.702 B: 19 15.637 2.325 0.237 0.467 0.833 0.444 CB 1.591 C: 7 9.738 1.830 0.593 0.629 0.833 0.500 CB 1.449 D: 12 17.072 2.086 0.559 0.756 0.909 0.636 CB 1.387 12 residues pruned to eliminate duplicates E: 12 15.669 2.089 0.327 0.798 0.909 0.636 CB 1.444 11 residues pruned to eliminate duplicates F: 25 14.580 2.109 0.216 0.420 0.875 0.375 CB 1.442 20 residues pruned to eliminate duplicates G: 6 12.903 2.288 0.653 0.655 0.800 0.600 CB 1.651 H: 22 11.612 2.328 0.310 0.326 0.857 0.476 CB 1.173 6 residues pruned to eliminate duplicates I: 10 14.674 2.189 0.483 0.670 0.889 0.667 CB 1.448 J: 17 6.342 1.857 0.326 0.437 0.875 0.562 CB 0.785 K: 13 13.031 2.174 0.555 0.625 0.750 0.750 CB 1.318 13 residues pruned to eliminate duplicates L: 9 8.503 2.142 0.132 0.707 0.750 0.625 CB 1.370 9 residues pruned to eliminate duplicates M: 11 15.295 2.161 0.369 0.805 0.900 0.800 CB 1.391 11 residues pruned to eliminate duplicates N: 6 2.280 1.827 0.053 0.293 0.600 0.400 CB 1.115 O: 19 16.779 2.372 0.193 0.502 0.889 0.556 CB 1.569 19 residues pruned to eliminate duplicates P: 8 9.347 2.092 0.340 0.670 0.714 0.286 CB 1.508 8 residues pruned to eliminate duplicates Q: 11 14.746 2.301 0.153 0.668 1.000 0.700 CB 1.505 11 residues pruned to eliminate duplicates R: 19 13.368 2.304 0.142 0.456 0.889 0.444 CB 1.409 19 residues pruned to eliminate duplicates S: 6 3.182 1.747 0.240 0.287 0.600 0.400 CB 1.390 6 residues pruned to eliminate duplicates T: 13 14.435 1.985 0.612 0.717 0.833 0.667 CB 1.284 13 residues pruned to eliminate duplicates U: 43 21.748 2.301 0.285 0.403 0.881 0.524 CB 1.427 41 residues pruned to eliminate duplicates V: 9 16.485 2.251 0.342 0.814 1.000 0.750 CB 1.468 10 residues pruned to eliminate duplicates W: 33 16.931 2.308 0.222 0.320 0.938 0.500 CB 1.380 31 residues pruned to eliminate duplicates X: 21 19.590 2.256 0.495 0.494 0.950 0.650 CB 1.376 21 residues pruned to eliminate duplicates Y: 10 14.788 2.241 0.259 0.657 0.889 0.667 CB 1.699 10 residues pruned to eliminate duplicates Z: 25 14.042 2.241 0.239 0.453 0.875 0.583 CB 1.238 25 residues pruned to eliminate duplicates Z: 45 26.273 2.307 0.396 0.413 0.932 0.591 CB 1.444 45 residues pruned to eliminate duplicates Z: 10 19.060 2.183 0.523 0.751 1.000 0.556 CB 1.528 10 residues pruned to eliminate duplicates Z: 12 11.355 2.136 0.169 0.687 0.818 0.455 CB 1.412 12 residues pruned to eliminate duplicates Z: 18 17.849 2.328 0.171 0.550 0.941 0.647 CB 1.607 18 residues pruned to eliminate duplicates Z: 11 3.773 2.146 -0.077 0.356 0.700 0.500 CB 1.004 11 residues pruned to eliminate duplicates Z: 11 17.789 2.251 0.520 0.652 0.900 0.800 CB 1.585 11 residues pruned to eliminate duplicates Z: 6 3.029 1.537 0.172 0.564 0.600 0.400 CB 1.178 Z: 21 13.986 2.301 0.171 0.429 0.850 0.450 CB 1.470 21 residues pruned to eliminate duplicates Z: 44 23.442 2.326 0.281 0.379 0.884 0.465 CB 1.545 44 residues pruned to eliminate duplicates Z: 6 4.140 1.402 0.667 0.650 1.000 0.800 CB 0.689 Z: 19 13.407 2.307 0.177 0.454 0.833 0.444 CB 1.464 19 residues pruned to eliminate duplicates Z: 36 21.787 2.341 0.381 0.407 0.914 0.629 CB 1.374 36 residues pruned to eliminate duplicates Z: 20 14.402 2.294 0.152 0.475 0.842 0.526 CB 1.522 20 residues pruned to eliminate duplicates Z: 10 19.735 2.244 0.496 0.723 1.000 0.667 CB 1.602 10 residues pruned to eliminate duplicates Z: 14 11.696 2.183 0.136 0.501 1.000 0.385 CB 1.307 14 residues pruned to eliminate duplicates Z: 6 3.642 1.872 0.469 0.401 0.800 0.600 CB 0.821 Z: 6 2.138 1.968 0.124 0.371 0.600 0.600 CB 0.826 Z: 33 19.177 2.303 0.269 0.378 0.969 0.531 CB 1.364 33 residues pruned to eliminate duplicates Z: 29 14.161 2.208 0.320 0.404 0.821 0.571 CB 1.237 29 residues pruned to eliminate duplicates Z: 8 6.400 1.881 0.049 0.471 0.857 0.571 CB 1.474 6 residues pruned to eliminate duplicates Z: 7 9.525 1.920 0.365 0.484 1.000 0.667 CB 1.507 7 residues pruned to eliminate duplicates Z: 15 13.828 2.210 0.350 0.492 0.857 0.643 CB 1.457 15 residues pruned to eliminate duplicates Z: 7 3.252 1.915 -0.026 0.360 0.667 0.500 CB 1.242 Z: 8 3.530 2.091 0.164 0.167 0.571 0.429 CB 1.437 Z: 9 5.986 1.654 0.327 0.481 0.875 0.375 N 1.123 Z: 7 4.874 1.887 0.263 0.299 0.833 0.667 N 1.253 Z: 9 10.635 1.943 0.212 0.726 0.875 0.500 CB 1.488 Z: 36 17.373 2.293 0.252 0.350 0.886 0.514 CB 1.359 36 residues pruned to eliminate duplicates Z: 7 2.818 1.561 0.470 0.243 0.667 0.500 O 1.013 3 residues pruned to eliminate duplicates Z: 6 7.300 1.691 0.381 0.637 1.000 0.800 CB 1.230 Z: 6 3.648 1.602 -0.035 0.542 1.000 0.600 CB 1.014 Z: 11 8.746 2.347 0.271 0.302 0.800 0.200 CB 1.444 11 residues pruned to eliminate duplicates Z: 15 12.496 2.078 0.288 0.502 0.786 0.500 CB 1.585 15 residues pruned to eliminate duplicates Z: 16 13.821 1.930 0.446 0.554 0.933 0.600 CB 1.300 15 residues pruned to eliminate duplicates Z: 38 17.634 2.259 0.347 0.319 0.892 0.486 CB 1.305 38 residues pruned to eliminate duplicates Z: 22 14.779 2.192 0.365 0.475 0.762 0.429 CB 1.451 22 residues pruned to eliminate duplicates Z: 9 3.521 1.902 0.152 0.398 1.000 0.875 CB 0.633 9 residues pruned to eliminate duplicates Z: 10 5.555 1.908 0.189 0.564 1.000 0.889 CB 0.767 Z: 8 7.750 1.837 0.455 0.497 0.857 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 8 3.650 1.714 0.347 0.253 0.714 0.429 N 1.111 Z: 8 6.178 1.691 0.640 0.250 0.857 0.429 O 1.311 7 1.416 1.477 0.689 0.244 0.333 0.333 CB 0.934 ? Using tripeptides from previous cycle as seeds Z: 8 4.021 1.667 0.115 0.383 0.714 0.571 CB 1.297 Z: 7 3.223 2.028 0.210 0.252 0.833 0.333 CB 0.855 7 residues pruned to eliminate duplicates Z: 6 3.220 1.673 0.594 0.258 0.600 0.400 CB 1.188 6 residues pruned to eliminate duplicates Z: 20 17.114 2.300 0.325 0.477 0.895 0.474 CB 1.475 19 residues pruned to eliminate duplicates Z: 6 3.582 1.528 0.600 0.274 0.800 0.400 CA 1.059 6 residues pruned to eliminate duplicates Z: 20 15.434 2.380 0.288 0.464 0.789 0.474 CB 1.518 20 residues pruned to eliminate duplicates Z: 23 16.418 2.239 0.282 0.454 0.864 0.500 CB 1.480 23 residues pruned to eliminate duplicates Z: 6 5.159 1.384 0.570 0.434 1.000 0.800 CB 1.137 6 residues pruned to eliminate duplicates Z: 23 15.940 2.253 0.264 0.440 0.864 0.545 CB 1.471 23 residues pruned to eliminate duplicates Z: 22 15.372 2.303 0.181 0.436 0.905 0.476 CB 1.456 22 residues pruned to eliminate duplicates Z: 21 17.777 2.359 0.172 0.502 0.900 0.500 CB 1.594 21 residues pruned to eliminate duplicates Z: 21 16.139 2.314 0.175 0.465 0.900 0.400 CB 1.529 21 residues pruned to eliminate duplicates Z: 6 5.290 1.983 0.172 0.469 0.600 0.600 CA 1.751 6 residues pruned to eliminate duplicates Z: 21 14.937 2.360 0.139 0.428 0.800 0.450 CB 1.674 21 residues pruned to eliminate duplicates Z: 10 17.222 2.275 0.437 0.649 1.000 0.556 CB 1.528 10 residues pruned to eliminate duplicates Z: 10 16.644 2.265 0.499 0.682 0.889 0.778 CB 1.556 10 residues pruned to eliminate duplicates Z: 10 15.652 2.280 0.591 0.667 0.778 0.667 CB 1.585 10 residues pruned to eliminate duplicates Z: 11 14.973 2.094 0.418 0.661 1.000 0.600 CB 1.374 11 residues pruned to eliminate duplicates Z: 11 16.358 2.031 0.521 0.774 1.000 0.700 CB 1.314 11 residues pruned to eliminate duplicates Z: 9 16.233 2.283 0.320 0.755 1.000 0.875 CB 1.517 9 residues pruned to eliminate duplicates Z: 11 12.466 2.072 0.276 0.632 1.000 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 12 14.685 1.993 0.558 0.680 1.000 0.727 CB 1.208 12 residues pruned to eliminate duplicates Z: 21 15.224 2.329 0.454 0.520 0.800 0.700 CB 1.231 22 residues pruned to eliminate duplicates Z: 11 15.788 2.180 0.592 0.760 0.800 0.600 CB 1.427 11 residues pruned to eliminate duplicates Z: 23 14.301 2.235 0.312 0.492 0.909 0.545 CB 1.152 23 residues pruned to eliminate duplicates Z: 39 16.766 2.211 0.275 0.362 0.842 0.316 CB 1.330 39 residues pruned to eliminate duplicates Z: 22 15.694 2.247 0.342 0.509 0.905 0.714 CB 1.244 22 residues pruned to eliminate duplicates Z: 22 16.661 2.265 0.386 0.507 0.952 0.619 CB 1.208 22 residues pruned to eliminate duplicates Z: 23 15.418 2.186 0.475 0.465 0.909 0.636 CB 1.162 23 residues pruned to eliminate duplicates Z: 25 15.249 2.127 0.566 0.435 0.875 0.667 CB 1.142 24 residues pruned to eliminate duplicates Z: 12 24.341 2.260 0.660 0.613 1.000 0.727 N 1.758 13 residues pruned to eliminate duplicates Z: 6 3.505 2.219 0.336 0.227 0.800 0.400 CB 0.909 6 residues pruned to eliminate duplicates Z: 23 18.214 2.274 0.501 0.478 0.955 0.682 CB 1.219 23 residues pruned to eliminate duplicates Z: 23 17.122 2.245 0.521 0.462 0.864 0.545 CB 1.287 23 residues pruned to eliminate duplicates Z: 27 15.421 2.166 0.357 0.434 0.923 0.500 CB 1.193 27 residues pruned to eliminate duplicates Z: 24 13.125 2.323 0.212 0.325 0.913 0.304 CB 1.291 24 residues pruned to eliminate duplicates Z: 24 13.302 2.215 0.242 0.429 0.826 0.478 CB 1.313 24 residues pruned to eliminate duplicates Z: 33 17.777 2.318 0.273 0.386 0.844 0.594 CB 1.425 33 residues pruned to eliminate duplicates Z: 13 9.091 2.443 0.108 0.300 0.750 0.417 CB 1.615 13 residues pruned to eliminate duplicates Z: 46 21.148 2.280 0.259 0.399 0.889 0.533 CB 1.374 46 residues pruned to eliminate duplicates Z: 30 15.826 2.247 0.407 0.371 0.897 0.448 CB 1.189 29 residues pruned to eliminate duplicates Z: 6 5.390 1.805 0.267 0.317 1.000 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 16 11.286 2.256 0.193 0.318 0.867 0.333 CB 1.528 16 residues pruned to eliminate duplicates Z: 45 21.830 2.271 0.271 0.418 0.886 0.455 CB 1.401 45 residues pruned to eliminate duplicates Z: 43 22.160 2.316 0.218 0.395 0.929 0.500 CB 1.458 43 residues pruned to eliminate duplicates Z: 13 13.539 2.451 0.252 0.322 0.917 0.167 CB 1.691 13 residues pruned to eliminate duplicates Z: 20 18.754 2.376 0.271 0.400 0.947 0.421 CB 1.672 20 residues pruned to eliminate duplicates Z: 23 16.772 2.352 0.156 0.381 0.909 0.500 CB 1.641 23 residues pruned to eliminate duplicates Z: 44 24.928 2.346 0.277 0.400 0.953 0.558 CB 1.480 45 residues pruned to eliminate duplicates Z: 7 4.066 1.832 -0.106 0.301 0.833 0.500 N 1.518 7 residues pruned to eliminate duplicates Z: 43 22.284 2.350 0.264 0.387 0.881 0.548 CB 1.481 43 residues pruned to eliminate duplicates Z: 32 17.368 2.356 0.240 0.334 0.903 0.452 CB 1.418 32 residues pruned to eliminate duplicates Z: 44 23.133 2.323 0.260 0.399 0.930 0.512 CB 1.440 44 residues pruned to eliminate duplicates Z: 44 23.590 2.328 0.259 0.401 0.930 0.558 CB 1.465 44 residues pruned to eliminate duplicates Z: 44 23.002 2.317 0.309 0.364 0.953 0.488 CB 1.404 44 residues pruned to eliminate duplicates Z: 44 24.907 2.339 0.316 0.399 0.930 0.535 CB 1.475 44 residues pruned to eliminate duplicates Z: 22 21.269 2.412 0.283 0.375 1.000 0.476 CB 1.713 22 residues pruned to eliminate duplicates Z: 23 15.910 2.385 0.136 0.313 0.909 0.409 CB 1.693 23 residues pruned to eliminate duplicates Z: 36 17.428 2.251 0.261 0.327 0.914 0.486 CB 1.374 36 residues pruned to eliminate duplicates Z: 33 19.101 2.316 0.352 0.369 0.875 0.531 CB 1.417 33 residues pruned to eliminate duplicates Z: 44 22.342 2.333 0.272 0.365 0.884 0.442 CB 1.503 44 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 25 E: 10 F: 44 CC for partial structure against native data = 15.65 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 6 used as input for final density modification = 0.300, Contrast = 0.790, Connect. = 0.781 for dens.mod. cycle 1 = 0.300, Contrast = 0.875, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.951, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.932, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.917, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.903, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.891, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.882, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.875, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.868, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.46 - 4.31 - 3.76 - 3.42 - 3.17 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.687 0.732 0.722 0.677 0.567 0.463 0.372 0.289 0.222 0.214 0.776 0.833 0.830 0.800 0.675 0.545 0.441 0.335 0.251 0.245 N 1516 1523 1527 1488 1525 1531 1515 1598 1444 1464 Estimated mean FOM = 0.496 Pseudo-free CC = 55.21 % Best trace (cycle 6 with CC 17.74%) was saved as ./2p4g-2.5-parrot-hancs/2p4g-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 15.2 - FFTs and peak-searches 73.1 - Sphere of influence 1.0 - Rest of density modification 0.0 - Alpha-helix search 1643.7 - Tripeptide search 8437.0 - Chain tracing 0.0 - NCS analysis 24.4 - B-value refinement for trace 1.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:49:36 Total time: 10196.39 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 170.8 Used memory is bytes: 48196512