++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:08:58 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: ./2ghr-2.4-parrot-noncs/2ghr-2.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ghr-2.4-parrot-noncs/2ghr-2.4-parrot-noncs.ins Phases from ./2ghr-2.4-parrot-noncs/2ghr-2.4-parrot-noncs.phi Native data from ./2ghr-2.4-parrot-noncs/2ghr-2.4-parrot-noncs.hkl Listing output to ./2ghr-2.4-parrot-noncs/2ghr-2.4-parrot-noncs.lst Phases output to ./2ghr-2.4-parrot-noncs/2ghr-2.4-parrot-noncs.phs Poly-Ala trace output to ./2ghr-2.4-parrot-noncs/2ghr-2.4-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 2 2 Allowed origin shift code: 9 14218 Reflections read from file ./2ghr-2.4-parrot-noncs/2ghr-2.4-parrot-noncs.phi 14218 Reflections read from file ./2ghr-2.4-parrot-noncs/2ghr-2.4-parrot-noncs.hkl 14218 Unique data, highest resolution = 2.400 Angstroms Anisotropic scaling: intensities multiplied by 0.000030h^2 +0.000030k^2 -0.000039l^2 +0.000000kl +0.000000hl +0.000000hk 46 Reflections with d > 2.600 and 0 in range 2.600 > d > 2.400 added Density sharpening factor set to 0.15 Fourier grid = 128 x 128 x 13 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.689 = 0.293, Contrast = 0.097, Connect. = 0.465 for dens.mod. cycle 1 = 0.297, Contrast = 0.246, Connect. = 0.502 for dens.mod. cycle 2 = 0.300, Contrast = 0.396, Connect. = 0.593 for dens.mod. cycle 3 = 0.300, Contrast = 0.501, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.691 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.701 for dens.mod. cycle 7 = 0.300, Contrast = 0.642, Connect. = 0.706 for dens.mod. cycle 8 = 0.300, Contrast = 0.650, Connect. = 0.711 for dens.mod. cycle 9 = 0.300, Contrast = 0.655, Connect. = 0.714 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1064 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 222 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 6.629 1.621 0.370 0.462 0.833 0.583 CB 1.074 B: 9 5.172 1.627 0.358 0.381 0.750 0.500 CB 1.252 C: 7 3.180 1.699 0.130 0.343 0.667 0.500 CB 1.203 6 1.919 1.349 0.541 0.348 0.800 0.800 CB 0.608 ? D: 16 10.558 1.658 0.521 0.778 0.800 0.800 CB 1.057 E: 6 4.536 1.512 0.695 0.773 1.000 0.400 CB 0.622 F: 8 6.125 1.308 0.349 0.825 1.000 0.714 CB 0.990 G: 15 9.745 1.652 0.252 0.786 0.929 0.929 CB 1.054 15 residues pruned to eliminate duplicates H: 11 4.495 1.503 0.431 0.274 0.800 0.200 CB 1.068 I: 15 16.150 1.755 0.556 0.838 1.000 0.929 CB 1.182 16 residues pruned to eliminate duplicates J: 8 8.740 1.557 0.464 0.826 0.857 0.571 CA 1.275 7 residues pruned to eliminate duplicates K: 15 8.995 1.538 0.416 0.527 0.929 0.643 CB 1.158 L: 9 7.845 1.529 0.746 0.584 0.875 0.750 CB 1.096 M: 18 12.124 1.589 0.712 0.772 0.941 0.588 CB 0.903 17 residues pruned to eliminate duplicates N: 7 7.062 1.562 0.468 0.761 1.000 0.833 CB 0.997 O: 9 4.149 1.578 0.251 0.793 0.875 0.625 CB 0.657 P: 9 3.080 1.546 0.135 0.431 0.625 0.375 CB 1.067 Q: 7 2.938 1.661 0.289 0.233 0.667 0.167 CB 1.146 R: 7 5.409 1.406 0.517 0.622 0.833 0.500 N 1.107 S: 16 14.990 1.762 0.437 0.818 1.000 1.000 CB 1.160 16 residues pruned to eliminate duplicates T: 9 9.095 1.626 0.898 0.527 0.875 0.625 CB 1.160 U: 7 5.655 1.585 0.425 0.761 1.000 0.833 CB 0.811 V: 16 9.426 1.589 0.484 0.590 0.933 0.467 CB 1.015 13 residues pruned to eliminate duplicates W: 12 4.863 1.549 0.341 0.348 0.818 0.364 CB 1.018 X: 14 7.027 1.645 0.654 0.308 0.769 0.538 CB 1.153 11 residues pruned to eliminate duplicates Y: 13 5.365 1.484 0.444 0.360 0.833 0.417 CB 1.009 Z: 11 4.833 1.477 0.247 0.494 0.900 0.700 CB 0.928 11 residues pruned to eliminate duplicates Z: 7 5.209 1.575 0.348 0.784 0.833 0.667 CB 0.937 7 residues pruned to eliminate duplicates 6 1.863 1.184 0.331 0.298 1.000 0.600 CB 0.663 ? Z: 11 4.218 1.347 0.619 0.474 0.900 0.500 N 0.698 Z: 14 9.789 1.603 0.414 0.907 1.000 0.846 CB 0.851 14 residues pruned to eliminate duplicates Z: 9 8.640 1.440 0.710 0.827 1.000 0.250 CB 0.935 9 residues pruned to eliminate duplicates Z: 7 3.852 1.613 0.457 0.250 0.833 0.500 CA 1.071 Z: 17 19.028 1.658 1.109 0.838 1.000 0.625 CB 1.017 16 residues pruned to eliminate duplicates Z: 15 15.643 1.724 0.454 0.785 1.000 0.857 CB 1.297 15 residues pruned to eliminate duplicates Z: 9 7.720 1.491 0.570 0.609 0.875 0.625 N 1.202 10 residues pruned to eliminate duplicates 7 1.606 1.332 0.184 0.655 1.000 0.500 CB 0.360 ? 6 1.530 1.455 -0.286 0.322 1.000 0.200 CB 0.801 ? Z: 6 3.239 1.376 0.263 0.401 1.000 0.600 CB 0.926 Z: 8 2.221 1.365 -0.111 0.486 0.857 0.857 CB 0.819 Z: 6 3.494 1.459 0.644 0.299 0.800 0.600 CB 1.019 Z: 8 5.331 1.466 0.719 0.286 0.857 0.429 CA 1.187 Z: 12 7.432 1.466 0.471 0.830 1.000 0.818 CB 0.781 Z: 7 3.461 1.472 0.063 0.557 0.833 0.667 C 1.026 Z: 6 3.065 1.413 0.882 0.339 0.600 0.400 CB 1.024 7 1.261 1.240 0.012 0.361 0.833 0.333 CB 0.572 ? Z: 6 3.363 1.302 0.702 0.464 1.000 0.600 CB 0.703 Z: 12 4.711 1.351 0.414 0.356 0.818 0.545 CB 1.062 7 1.773 1.193 0.646 0.428 1.000 0.333 N 0.397 ? Z: 6 2.494 1.457 -0.032 0.736 0.600 0.400 CB 1.066 Z: 9 5.099 1.314 0.448 0.573 0.875 0.375 CB 1.009 9 residues pruned to eliminate duplicates Z: 12 9.357 1.481 0.733 0.753 0.818 0.455 CB 1.072 18 residues pruned to eliminate duplicates Z: 6 3.946 1.574 0.485 0.313 0.800 0.400 N 1.161 Z: 10 6.751 1.683 0.673 0.802 1.000 0.889 CB 0.614 5 residues pruned to eliminate duplicates Z: 6 9.838 1.592 0.932 0.853 1.000 0.800 CB 1.058 6 residues pruned to eliminate duplicates Z: 13 8.271 1.452 0.511 0.507 0.917 0.500 CB 1.179 14 residues pruned to eliminate duplicates Z: 12 5.340 1.489 0.837 0.386 0.636 0.545 CB 1.044 7 residues pruned to eliminate duplicates Z: 10 7.476 1.532 0.478 0.759 0.778 0.667 CB 1.124 10 residues pruned to eliminate duplicates Z: 11 7.142 1.426 0.784 0.782 0.900 0.600 CB 0.769 11 residues pruned to eliminate duplicates Z: 9 2.524 1.455 -0.003 0.354 0.750 0.625 CB 0.960 Z: 6 3.344 1.576 -0.017 0.453 1.000 0.800 CB 1.013 6 residues pruned to eliminate duplicates Z: 9 6.213 1.520 0.777 0.543 0.750 0.750 CB 1.040 Z: 9 4.816 1.497 0.183 0.532 0.875 0.625 CB 1.065 9 residues pruned to eliminate duplicates Z: 8 4.765 1.452 0.379 0.395 0.857 0.429 O 1.173 8 residues pruned to eliminate duplicates Z: 13 9.638 1.589 0.516 0.834 1.000 0.667 CB 0.866 13 residues pruned to eliminate duplicates Z: 9 2.422 1.230 -0.172 0.442 0.875 0.625 O 1.019 Z: 10 4.671 1.245 0.530 0.519 0.778 0.444 CA 1.032 Z: 6 2.940 1.111 0.577 0.858 1.000 0.800 CB 0.553 Z: 12 7.851 1.432 0.761 0.777 0.818 0.727 CB 0.899 11 residues pruned to eliminate duplicates Z: 8 8.699 1.447 1.215 0.751 0.857 0.857 N 0.956 8 residues pruned to eliminate duplicates Z: 7 3.248 1.510 0.407 0.477 0.667 0.333 CB 0.958 3 residues pruned to eliminate duplicates Z: 13 13.836 1.550 0.900 0.879 1.000 0.500 CB 0.984 10 residues pruned to eliminate duplicates 6 0.886 1.433 0.977 0.432 0.800 0.600 CB 0.187 ? Z: 6 2.277 1.235 0.154 0.492 0.800 0.400 CA 0.900 163 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 11 E: 8 F: 17 G: 11 H: 15 I: 10 J: 7 K: 9 L: 13 M: 18 N: 21 CC for partial structure against native data = 22.93 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.440, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.634, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.646, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.649, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.658, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1053 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 231 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 12.367 1.786 0.519 0.579 1.000 0.800 CB 1.091 B: 21 12.927 1.679 0.479 0.569 0.950 0.650 CB 1.145 16 residues pruned to eliminate duplicates C: 16 24.862 2.015 0.685 0.804 1.000 0.800 CA 1.450 D: 17 26.075 1.937 1.049 0.819 0.938 0.688 CB 1.329 17 residues pruned to eliminate duplicates E: 7 18.467 1.971 0.928 0.821 1.000 0.833 CA 1.502 F: 11 12.404 1.614 0.670 0.868 0.900 0.800 CB 1.182 G: 16 10.188 1.808 0.454 0.488 0.867 0.600 CB 1.169 16 residues pruned to eliminate duplicates H: 18 23.047 1.843 0.700 0.797 1.000 0.882 CB 1.376 18 residues pruned to eliminate duplicates I: 16 20.826 1.903 0.434 0.806 1.000 0.667 CB 1.510 13 residues pruned to eliminate duplicates J: 8 12.976 1.884 1.173 0.558 0.857 0.571 CB 1.321 8 residues pruned to eliminate duplicates K: 14 8.015 1.701 0.578 0.353 0.923 0.462 CB 1.052 L: 15 13.468 1.918 0.219 0.870 1.000 0.714 CB 1.124 M: 11 9.143 1.771 0.520 0.481 0.900 0.800 CB 1.217 N: 6 4.288 1.579 0.296 0.442 0.800 0.400 O 1.243 O: 17 20.160 1.957 0.395 0.768 1.000 0.688 CA 1.456 17 residues pruned to eliminate duplicates P: 12 8.012 1.808 0.304 0.876 1.000 0.818 CB 0.744 12 residues pruned to eliminate duplicates Q: 15 12.497 1.774 0.266 0.878 0.929 0.643 CB 1.163 14 residues pruned to eliminate duplicates R: 18 23.210 1.873 0.860 0.775 1.000 0.706 CB 1.267 17 residues pruned to eliminate duplicates S: 13 14.053 1.669 0.679 0.864 0.917 0.667 CB 1.157 T: 8 11.466 1.901 0.745 0.604 0.857 0.571 CB 1.380 U: 17 14.051 1.869 0.314 0.864 1.000 0.562 CB 1.048 14 residues pruned to eliminate duplicates V: 12 9.284 1.599 0.688 0.579 0.818 0.545 CB 1.175 12 residues pruned to eliminate duplicates W: 11 5.801 1.691 0.173 0.450 0.900 0.500 CB 1.081 11 residues pruned to eliminate duplicates X: 11 10.243 1.819 0.350 0.561 0.900 0.500 CB 1.381 12 residues pruned to eliminate duplicates Y: 17 24.820 1.904 0.903 0.810 1.000 0.688 CB 1.308 17 residues pruned to eliminate duplicates Z: 12 20.070 2.054 0.709 0.886 0.818 0.727 CB 1.521 12 residues pruned to eliminate duplicates Z: 6 16.153 1.843 1.018 0.848 1.000 0.600 CB 1.441 6 residues pruned to eliminate duplicates Z: 12 16.047 1.853 0.704 0.757 1.000 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 10 6.700 1.655 0.884 0.305 0.778 0.556 CB 1.144 Z: 8 11.916 1.927 0.788 0.711 0.857 0.714 CB 1.259 7 residues pruned to eliminate duplicates Z: 8 5.223 1.640 -0.095 0.469 1.000 0.571 CB 1.372 Z: 14 23.525 2.053 0.683 0.851 1.000 0.846 CA 1.397 16 residues pruned to eliminate duplicates Z: 16 26.200 2.082 0.679 0.798 1.000 0.733 CA 1.491 15 residues pruned to eliminate duplicates Z: 11 13.465 1.772 0.343 0.821 1.000 0.700 CB 1.354 11 residues pruned to eliminate duplicates Z: 6 9.499 1.805 1.037 0.584 0.800 0.800 CB 1.332 Z: 17 10.076 1.681 0.275 0.418 1.000 0.625 CB 1.280 14 residues pruned to eliminate duplicates Z: 14 18.944 1.901 0.674 0.879 1.000 0.923 CB 1.197 14 residues pruned to eliminate duplicates Z: 14 12.280 1.833 0.652 0.381 0.923 0.692 CB 1.382 9 residues pruned to eliminate duplicates Z: 11 11.888 1.697 0.649 0.862 1.000 0.800 CB 0.987 11 residues pruned to eliminate duplicates Z: 11 11.787 1.742 0.314 0.810 1.000 0.700 CB 1.242 11 residues pruned to eliminate duplicates Z: 16 14.231 1.876 0.627 0.705 0.867 0.733 CB 1.153 16 residues pruned to eliminate duplicates Z: 6 5.630 1.768 -0.028 0.529 1.000 0.800 O 1.425 Z: 8 9.589 1.717 0.831 0.807 1.000 0.714 CB 0.882 Z: 15 12.184 1.659 0.144 0.892 1.000 0.857 O 1.232 14 residues pruned to eliminate duplicates Z: 10 3.892 1.521 0.653 0.312 0.667 0.556 CB 0.953 Z: 9 2.062 1.408 0.368 0.198 0.500 0.375 CB 1.085 Z: 7 5.353 1.396 0.570 0.672 0.833 0.833 O 1.021 Z: 8 4.346 1.750 0.165 0.862 0.857 0.857 CB 0.690 Z: 8 5.299 1.648 0.304 0.609 1.000 0.571 CB 0.840 Z: 7 7.649 1.706 0.578 0.684 0.667 0.500 CB 1.470 Z: 16 21.216 2.041 0.484 0.780 1.000 0.733 CA 1.413 16 residues pruned to eliminate duplicates Z: 17 16.061 1.820 0.481 0.812 0.938 0.812 CB 1.211 17 residues pruned to eliminate duplicates Z: 8 2.144 1.413 0.287 0.361 0.714 0.286 CB 0.725 Z: 20 11.926 1.738 0.506 0.483 0.895 0.684 CB 1.188 22 residues pruned to eliminate duplicates Z: 16 20.767 1.886 0.627 0.847 0.933 0.667 CB 1.390 14 residues pruned to eliminate duplicates Z: 17 15.802 1.773 0.586 0.844 1.000 0.625 CB 1.045 19 residues pruned to eliminate duplicates Z: 12 4.287 1.576 0.223 0.347 0.727 0.273 CB 1.089 Z: 8 8.806 1.626 1.135 0.547 0.857 0.571 CB 1.068 Z: 12 10.638 1.697 0.527 0.757 0.909 0.727 CB 1.083 12 residues pruned to eliminate duplicates Z: 15 6.947 1.528 0.686 0.389 0.857 0.643 CB 0.946 15 residues pruned to eliminate duplicates Z: 16 24.938 1.927 0.631 0.841 1.000 0.733 CB 1.528 17 residues pruned to eliminate duplicates Z: 6 2.402 1.322 0.833 0.287 0.800 0.400 N 0.705 Z: 10 8.720 1.630 0.198 0.844 1.000 1.000 CB 1.108 8 residues pruned to eliminate duplicates Z: 16 21.844 1.911 0.717 0.744 1.000 0.600 CA 1.382 16 residues pruned to eliminate duplicates Z: 6 7.364 1.678 0.551 0.775 0.800 0.800 CB 1.240 6 residues pruned to eliminate duplicates Z: 12 4.616 1.528 0.313 0.446 0.818 0.364 N 0.897 12 residues pruned to eliminate duplicates Z: 6 5.679 1.668 0.537 0.625 0.800 0.600 CB 1.101 6 residues pruned to eliminate duplicates Z: 7 6.220 1.590 0.990 0.414 0.833 0.667 O 1.053 Z: 9 8.815 1.594 0.671 0.743 0.875 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 6 14.637 1.856 0.716 0.838 1.000 0.600 CB 1.536 6 residues pruned to eliminate duplicates Z: 16 12.983 1.862 0.370 0.834 0.933 0.667 CB 1.055 16 residues pruned to eliminate duplicates 7 1.163 1.450 0.283 0.311 0.667 0.333 CB 0.472 ? Z: 8 5.535 1.585 0.198 0.709 0.857 0.857 N 1.063 8 residues pruned to eliminate duplicates Z: 15 6.755 1.646 0.412 0.333 0.714 0.429 N 1.306 15 residues pruned to eliminate duplicates Z: 11 9.554 1.885 0.263 0.625 0.800 0.700 CB 1.411 11 residues pruned to eliminate duplicates Z: 13 4.692 1.625 0.361 0.306 0.833 0.417 CB 0.912 Z: 8 9.769 1.850 0.466 0.408 1.000 0.714 O 1.500 8 residues pruned to eliminate duplicates Z: 13 10.205 1.753 0.342 0.498 0.833 0.667 CB 1.505 13 residues pruned to eliminate duplicates Z: 9 9.162 1.506 0.482 0.677 1.000 0.750 O 1.233 10 residues pruned to eliminate duplicates Z: 9 3.397 1.485 0.608 0.242 0.750 0.375 CB 0.904 Z: 6 2.850 1.435 0.914 0.388 0.800 0.600 O 0.653 Z: 8 9.314 1.743 0.405 0.709 1.000 0.714 CA 1.189 8 residues pruned to eliminate duplicates Z: 15 9.492 1.705 0.507 0.481 0.929 0.571 CB 1.084 15 residues pruned to eliminate duplicates Z: 6 4.105 1.146 0.470 0.820 1.000 0.600 C 0.825 Z: 8 4.463 1.491 0.510 0.350 0.714 0.571 CB 1.234 Z: 10 6.043 1.474 0.874 0.476 0.778 0.444 CB 0.961 Z: 7 5.241 1.521 0.681 0.818 0.833 0.500 N 0.762 7 residues pruned to eliminate duplicates Z: 6 8.753 1.753 0.932 0.759 0.800 0.600 CB 1.148 19 residues pruned to eliminate duplicates Z: 12 5.043 1.744 0.022 0.425 0.727 0.455 CB 1.269 11 residues pruned to eliminate duplicates Z: 12 6.431 1.537 0.841 0.300 0.818 0.455 CB 1.046 12 residues pruned to eliminate duplicates Z: 12 4.565 1.682 0.990 0.345 0.727 0.545 CB 0.669 10 residues pruned to eliminate duplicates Z: 17 21.929 1.949 0.687 0.788 0.938 0.562 CB 1.381 17 residues pruned to eliminate duplicates Z: 7 2.217 1.434 0.268 0.210 0.833 0.500 CB 0.841 Z: 6 3.712 1.485 0.006 0.671 1.000 0.600 N 0.948 6 residues pruned to eliminate duplicates 6 1.812 1.306 0.345 0.336 0.600 0.400 O 0.919 ? 6 1.318 1.402 0.087 0.150 0.800 0.200 CB 0.744 ? Using tripeptides from previous cycle as seeds Z: 8 12.549 1.982 0.686 0.621 0.857 0.857 CB 1.477 8 residues pruned to eliminate duplicates Z: 11 9.194 1.781 0.712 0.458 0.700 0.700 CA 1.422 11 residues pruned to eliminate duplicates Z: 7 20.282 2.050 0.944 0.806 1.000 1.000 CB 1.591 7 residues pruned to eliminate duplicates Z: 7 4.799 1.377 0.980 0.329 0.833 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 7 24.009 2.020 1.214 0.826 1.000 1.000 O 1.653 10 residues pruned to eliminate duplicates Z: 6 3.967 1.541 0.568 0.337 1.000 0.600 N 0.877 6 residues pruned to eliminate duplicates Z: 10 15.566 1.867 0.836 0.536 1.000 0.778 CB 1.461 10 residues pruned to eliminate duplicates Z: 6 3.729 1.674 0.730 0.683 1.000 0.800 CB 0.487 Z: 7 5.507 1.684 0.241 0.409 1.000 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 13 8.398 1.705 0.446 0.364 0.917 0.583 CB 1.242 13 residues pruned to eliminate duplicates Z: 10 6.364 1.694 0.402 0.302 0.889 0.444 CB 1.252 10 residues pruned to eliminate duplicates Z: 10 5.488 1.649 0.512 0.343 0.889 0.667 CB 0.980 10 residues pruned to eliminate duplicates Z: 9 8.284 1.783 0.512 0.396 1.000 0.875 CB 1.213 9 residues pruned to eliminate duplicates Z: 14 8.496 1.660 0.323 0.335 1.000 0.615 CB 1.285 13 residues pruned to eliminate duplicates Z: 8 11.097 1.707 0.461 0.812 1.000 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 10 9.042 1.657 0.428 0.801 1.000 0.556 CB 0.979 10 residues pruned to eliminate duplicates Z: 15 7.133 1.723 0.409 0.430 0.857 0.643 CB 0.985 8 residues pruned to eliminate duplicates Z: 10 9.569 1.720 0.535 0.730 0.889 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 10 9.799 1.772 0.239 0.637 0.889 0.556 CA 1.472 10 residues pruned to eliminate duplicates Z: 22 8.512 1.475 0.565 0.407 0.810 0.524 CB 1.096 20 residues pruned to eliminate duplicates Z: 16 24.500 2.057 0.757 0.772 0.933 0.667 CA 1.474 16 residues pruned to eliminate duplicates Z: 16 27.585 2.076 0.831 0.778 1.000 0.867 CA 1.467 16 residues pruned to eliminate duplicates Z: 16 24.807 2.072 0.694 0.736 1.000 0.733 CA 1.477 16 residues pruned to eliminate duplicates Z: 17 23.068 2.014 0.757 0.688 0.938 0.688 CA 1.464 17 residues pruned to eliminate duplicates Z: 17 19.395 1.955 0.821 0.731 0.812 0.688 N 1.362 17 residues pruned to eliminate duplicates Z: 16 20.985 1.997 0.630 0.729 0.933 0.667 CB 1.451 16 residues pruned to eliminate duplicates Z: 15 27.564 2.038 0.977 0.805 1.000 0.571 CB 1.401 15 residues pruned to eliminate duplicates Z: 17 26.818 1.924 1.024 0.791 1.000 0.750 CB 1.334 17 residues pruned to eliminate duplicates Z: 17 27.850 1.975 0.815 0.844 1.000 1.000 CB 1.445 17 residues pruned to eliminate duplicates Z: 15 28.852 2.082 0.949 0.860 1.000 0.643 CB 1.398 15 residues pruned to eliminate duplicates Z: 17 22.577 1.931 0.929 0.735 0.938 0.438 CB 1.309 17 residues pruned to eliminate duplicates Z: 17 30.002 1.973 0.995 0.822 1.000 0.812 CA 1.442 17 residues pruned to eliminate duplicates Z: 17 22.310 1.895 0.946 0.756 0.875 0.375 CB 1.376 17 residues pruned to eliminate duplicates Z: 20 21.106 1.772 1.112 0.665 0.895 0.526 CA 1.241 20 residues pruned to eliminate duplicates Z: 18 25.596 1.900 1.029 0.768 0.941 0.706 CB 1.349 18 residues pruned to eliminate duplicates Z: 12 9.981 1.861 0.237 0.504 0.818 0.455 CB 1.592 13 residues pruned to eliminate duplicates Z: 8 2.966 1.316 0.372 0.528 0.714 0.429 CB 0.845 Z: 6 4.404 1.456 0.368 0.454 1.000 0.800 N 1.036 Z: 7 8.409 1.542 0.841 0.785 1.000 0.500 CB 0.941 8 residues pruned to eliminate duplicates Z: 7 10.564 1.593 0.856 0.771 1.000 0.333 CB 1.149 7 residues pruned to eliminate duplicates Z: 16 11.575 1.821 0.536 0.551 0.933 0.667 CB 1.089 16 residues pruned to eliminate duplicates Z: 7 5.512 1.589 0.036 0.482 1.000 0.500 O 1.392 7 residues pruned to eliminate duplicates Z: 19 14.434 1.748 0.449 0.616 1.000 0.667 CB 1.203 19 residues pruned to eliminate duplicates Z: 16 10.486 1.809 0.281 0.628 1.000 0.600 CB 1.036 16 residues pruned to eliminate duplicates Z: 17 13.684 1.814 0.538 0.593 0.938 0.562 CB 1.196 17 residues pruned to eliminate duplicates Z: 20 13.464 1.680 0.513 0.572 0.947 0.632 CB 1.197 21 residues pruned to eliminate duplicates Z: 6 6.179 1.736 0.763 0.463 0.800 0.800 CB 1.172 6 residues pruned to eliminate duplicates Z: 14 11.033 1.846 0.441 0.581 1.000 0.615 CB 1.064 13 residues pruned to eliminate duplicates Z: 7 3.353 1.558 0.622 0.353 0.833 0.833 N 0.762 7 residues pruned to eliminate duplicates Z: 16 12.075 1.803 0.484 0.584 1.000 0.667 CB 1.075 16 residues pruned to eliminate duplicates Z: 6 2.753 1.439 0.870 0.427 0.600 0.400 CA 0.823 6 residues pruned to eliminate duplicates 11 1.609 1.637 0.458 0.144 0.500 0.200 CB 0.662 ? Z: 8 2.546 1.548 0.640 0.262 0.571 0.286 CB 0.870 4 residues pruned to eliminate duplicates 6 1.095 1.084 0.254 0.243 0.800 0.600 N 0.606 ? Z: 11 13.503 1.750 0.641 0.842 1.000 0.700 CB 1.109 12 residues pruned to eliminate duplicates Z: 12 13.154 1.748 0.429 0.848 1.000 0.909 CB 1.178 12 residues pruned to eliminate duplicates Z: 11 10.189 1.794 0.703 0.720 0.900 0.500 CB 0.960 11 residues pruned to eliminate duplicates Z: 11 12.024 1.805 0.512 0.792 0.900 0.800 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 9.677 1.761 0.236 0.712 0.909 0.818 CB 1.216 12 residues pruned to eliminate duplicates Z: 11 10.793 1.810 0.530 0.774 0.800 0.600 CB 1.209 11 residues pruned to eliminate duplicates Z: 12 9.216 1.761 0.235 0.728 0.909 0.727 CB 1.144 12 residues pruned to eliminate duplicates Z: 11 11.448 1.834 0.368 0.803 0.900 0.800 CB 1.230 11 residues pruned to eliminate duplicates Z: 12 9.565 1.758 0.265 0.732 0.909 0.818 CB 1.157 12 residues pruned to eliminate duplicates Z: 11 12.420 1.776 0.599 0.775 0.900 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 10 5.158 1.652 0.463 0.355 0.778 0.333 N 1.070 10 residues pruned to eliminate duplicates Z: 7 4.318 1.553 0.135 0.610 0.833 0.500 O 1.080 7 residues pruned to eliminate duplicates Z: 21 13.337 1.764 0.206 0.704 1.000 0.800 CB 1.164 19 residues pruned to eliminate duplicates Z: 14 16.066 1.876 0.399 0.863 1.000 0.846 CB 1.246 14 residues pruned to eliminate duplicates Z: 20 9.782 1.768 0.268 0.618 0.895 0.579 CB 1.002 18 residues pruned to eliminate duplicates Z: 15 12.153 1.743 0.178 0.836 0.929 0.643 CB 1.275 15 residues pruned to eliminate duplicates Z: 19 13.658 1.806 0.214 0.764 0.944 0.833 CB 1.230 19 residues pruned to eliminate duplicates Z: 16 15.200 1.876 0.535 0.785 0.933 0.600 CB 1.136 16 residues pruned to eliminate duplicates Z: 13 9.691 1.818 0.761 0.687 0.667 0.500 CB 1.105 13 residues pruned to eliminate duplicates Z: 19 13.681 1.815 0.623 0.731 0.944 0.444 CB 0.941 19 residues pruned to eliminate duplicates Z: 12 6.773 1.793 0.258 0.620 0.818 0.455 CB 0.989 12 residues pruned to eliminate duplicates Z: 18 12.346 1.801 0.388 0.781 0.941 0.529 CB 0.994 18 residues pruned to eliminate duplicates Z: 17 16.381 1.859 0.564 0.878 1.000 0.750 CB 1.022 15 residues pruned to eliminate duplicates Z: 18 15.331 1.859 0.543 0.883 1.000 0.647 CB 0.937 18 residues pruned to eliminate duplicates Z: 17 18.304 1.886 0.640 0.891 1.000 0.812 CB 1.064 23 residues pruned to eliminate duplicates Z: 9 6.137 1.493 1.021 0.567 0.625 0.375 CB 1.078 9 residues pruned to eliminate duplicates Z: 7 2.919 1.638 0.104 0.314 0.667 0.167 O 1.216 Z: 19 15.434 1.689 0.628 0.713 0.833 0.611 CB 1.308 17 residues pruned to eliminate duplicates Z: 17 20.699 1.819 0.617 0.785 0.938 0.625 CB 1.460 18 residues pruned to eliminate duplicates Z: 11 13.242 1.881 0.470 0.768 0.900 0.600 CB 1.326 11 residues pruned to eliminate duplicates Z: 19 9.752 1.680 0.394 0.425 0.833 0.389 CB 1.274 17 residues pruned to eliminate duplicates Z: 16 19.097 1.917 0.459 0.846 1.000 0.933 CB 1.309 16 residues pruned to eliminate duplicates Z: 18 11.716 1.813 0.392 0.445 0.882 0.471 CB 1.350 18 residues pruned to eliminate duplicates Z: 15 8.531 1.805 0.322 0.440 0.929 0.429 CB 1.094 15 residues pruned to eliminate duplicates Z: 21 13.162 1.759 0.434 0.407 0.950 0.500 CB 1.354 21 residues pruned to eliminate duplicates Z: 15 11.586 1.755 0.510 0.489 0.857 0.429 CB 1.379 15 residues pruned to eliminate duplicates Z: 11 7.841 1.765 0.461 0.566 0.800 0.500 CB 1.127 11 residues pruned to eliminate duplicates Z: 17 21.371 1.830 0.586 0.827 1.000 0.688 CB 1.387 17 residues pruned to eliminate duplicates Z: 15 9.542 1.646 0.451 0.557 0.857 0.286 CB 1.179 15 residues pruned to eliminate duplicates Z: 22 13.284 1.747 0.572 0.369 0.857 0.381 CB 1.417 22 residues pruned to eliminate duplicates Z: 17 17.007 1.797 0.597 0.759 0.875 0.375 CB 1.344 17 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 13 E: 15 F: 16 G: 15 H: 15 I: 12 J: 17 K: 25 CC for partial structure against native data = 23.76 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.481, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.658, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.660, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.658, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.659, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1003 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 209 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.964 1.843 0.831 0.563 0.778 0.667 CB 1.430 B: 10 11.886 1.924 1.092 0.457 0.778 0.444 CB 1.322 C: 7 11.289 2.038 0.464 0.677 0.833 0.667 N 1.575 D: 9 9.157 1.991 0.582 0.428 0.875 0.500 CA 1.265 9 residues pruned to eliminate duplicates E: 17 10.977 1.856 0.442 0.515 0.875 0.562 CB 1.154 F: 15 20.440 1.856 0.420 0.811 1.000 0.786 CA 1.581 G: 16 11.712 1.722 0.619 0.745 0.667 0.467 CB 1.307 16 residues pruned to eliminate duplicates H: 11 15.503 1.957 0.454 0.762 1.000 0.800 CB 1.365 11 residues pruned to eliminate duplicates I: 9 8.507 1.775 0.675 0.459 0.875 0.500 CB 1.205 9 residues pruned to eliminate duplicates J: 20 10.483 1.718 0.511 0.464 0.895 0.526 CB 1.074 17 residues pruned to eliminate duplicates K: 16 24.147 1.938 0.856 0.832 0.867 0.533 CB 1.500 L: 9 11.352 1.827 0.405 0.656 1.000 0.625 CB 1.353 7 residues pruned to eliminate duplicates M: 6 9.790 1.977 0.157 0.652 1.000 0.600 N 1.662 N: 7 4.089 1.743 0.037 0.880 1.000 1.000 CB 0.670 O: 10 11.211 1.898 0.433 0.836 1.000 0.667 CB 1.028 P: 17 18.494 1.857 0.510 0.753 0.875 0.562 CB 1.504 15 residues pruned to eliminate duplicates Q: 15 18.874 1.886 0.630 0.882 1.000 0.929 CB 1.187 15 residues pruned to eliminate duplicates R: 16 26.052 1.979 0.704 0.843 1.000 0.867 CA 1.485 16 residues pruned to eliminate duplicates 6 1.750 1.679 -0.246 0.486 0.800 0.600 CB 0.784 ? S: 9 12.176 1.989 0.765 0.623 0.875 0.750 CB 1.248 10 residues pruned to eliminate duplicates T: 8 10.872 1.703 0.510 0.828 0.857 0.571 O 1.404 U: 16 21.775 1.923 0.802 0.810 1.000 0.600 CB 1.238 16 residues pruned to eliminate duplicates V: 18 24.257 1.873 0.617 0.861 1.000 0.824 CB 1.427 17 residues pruned to eliminate duplicates W: 18 22.176 1.800 0.742 0.833 1.000 0.882 CB 1.287 18 residues pruned to eliminate duplicates X: 13 15.683 1.861 0.709 0.849 0.833 0.750 CB 1.266 13 residues pruned to eliminate duplicates Y: 7 3.323 1.477 0.521 0.395 0.667 0.500 CA 1.013 Z: 13 21.033 1.972 0.563 0.766 1.000 0.833 CB 1.557 13 residues pruned to eliminate duplicates Z: 9 5.162 1.446 0.998 0.629 0.750 0.500 CB 0.746 Z: 16 20.985 1.854 0.976 0.763 0.867 0.600 CB 1.351 17 residues pruned to eliminate duplicates Z: 6 5.411 1.549 0.899 0.284 0.800 0.800 O 1.312 Z: 18 15.024 1.826 0.813 0.580 0.941 0.706 CB 1.082 18 residues pruned to eliminate duplicates Z: 9 8.760 1.860 0.414 0.588 0.750 0.500 CB 1.444 9 residues pruned to eliminate duplicates Z: 10 13.401 1.836 0.412 0.853 1.000 0.667 CB 1.274 10 residues pruned to eliminate duplicates Z: 11 15.360 1.742 0.398 0.834 1.000 0.900 O 1.494 11 residues pruned to eliminate duplicates Z: 17 10.547 1.748 0.187 0.864 0.938 0.938 CB 0.994 15 residues pruned to eliminate duplicates Z: 13 19.076 1.961 0.743 0.846 0.750 0.667 CA 1.596 13 residues pruned to eliminate duplicates Z: 9 11.839 1.483 0.710 0.768 1.000 0.500 CA 1.302 10 residues pruned to eliminate duplicates Z: 15 4.426 1.628 0.168 0.252 0.786 0.357 CB 1.052 Z: 16 11.714 1.714 0.709 0.838 0.933 0.800 CB 0.826 17 residues pruned to eliminate duplicates Z: 16 26.411 1.976 0.798 0.805 1.000 0.800 CA 1.470 16 residues pruned to eliminate duplicates Z: 7 6.173 1.686 0.094 0.559 1.000 0.667 CB 1.290 Z: 10 10.730 1.644 0.506 0.868 1.000 1.000 CB 1.056 8 residues pruned to eliminate duplicates Z: 17 19.043 1.841 0.584 0.768 1.000 0.750 CB 1.287 17 residues pruned to eliminate duplicates Z: 10 4.800 1.552 0.703 0.179 0.667 0.333 CB 1.338 Z: 13 11.435 1.611 0.379 0.758 1.000 0.917 CB 1.181 10 residues pruned to eliminate duplicates Z: 15 26.398 1.952 0.957 0.835 1.000 0.714 CA 1.383 14 residues pruned to eliminate duplicates Z: 17 11.266 1.764 0.420 0.433 0.812 0.438 CB 1.483 9 residues pruned to eliminate duplicates Z: 18 24.928 1.818 0.870 0.816 1.000 0.706 CB 1.351 17 residues pruned to eliminate duplicates Z: 11 12.145 1.765 0.491 0.839 1.000 0.700 CB 1.090 11 residues pruned to eliminate duplicates Z: 9 11.608 1.655 0.583 0.859 1.000 0.625 N 1.153 9 residues pruned to eliminate duplicates Z: 8 9.596 1.631 0.638 0.648 1.000 0.857 CB 1.182 Z: 11 4.362 1.434 0.542 0.365 0.700 0.200 CB 1.031 8 residues pruned to eliminate duplicates Z: 14 6.181 1.622 0.341 0.508 0.692 0.308 CB 1.129 12 residues pruned to eliminate duplicates Z: 11 8.800 1.876 0.518 0.419 0.700 0.600 CB 1.520 11 residues pruned to eliminate duplicates Z: 7 8.212 1.466 1.000 0.659 0.833 0.500 CA 1.185 Z: 12 13.236 1.698 0.425 0.818 1.000 0.545 CB 1.251 11 residues pruned to eliminate duplicates Z: 13 4.984 1.592 0.390 0.254 0.750 0.667 N 1.150 9 residues pruned to eliminate duplicates Z: 12 12.410 1.826 0.425 0.563 0.909 0.636 CB 1.487 12 residues pruned to eliminate duplicates Z: 11 10.755 1.751 0.674 0.809 0.900 0.700 CB 0.985 12 residues pruned to eliminate duplicates Z: 10 5.100 1.643 0.324 0.357 0.778 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 6 11.773 1.626 0.994 0.758 1.000 1.000 N 1.291 8 residues pruned to eliminate duplicates Z: 8 14.837 1.853 0.613 0.817 1.000 0.714 CB 1.425 8 residues pruned to eliminate duplicates Z: 15 12.265 1.889 0.690 0.523 0.929 0.643 CB 1.081 15 residues pruned to eliminate duplicates Z: 9 7.624 1.560 0.495 0.772 0.875 0.750 CB 1.038 9 residues pruned to eliminate duplicates Z: 10 5.852 1.700 0.285 0.478 0.889 0.667 CB 1.027 10 residues pruned to eliminate duplicates Z: 7 14.489 1.982 0.494 0.785 1.000 0.667 N 1.555 10 residues pruned to eliminate duplicates Z: 15 4.361 1.446 0.124 0.305 0.857 0.214 CB 1.039 Z: 10 11.810 1.867 0.365 0.723 0.889 0.778 N 1.421 14 residues pruned to eliminate duplicates Z: 15 11.294 1.931 0.478 0.559 0.929 0.714 CB 1.075 15 residues pruned to eliminate duplicates Z: 6 2.039 1.461 0.289 0.520 0.600 0.600 N 0.791 Z: 9 9.158 1.685 0.681 0.698 0.875 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 11 9.840 1.796 0.253 0.893 1.000 0.900 CB 0.993 11 residues pruned to eliminate duplicates Z: 7 2.741 1.518 0.359 0.348 0.667 0.500 CB 0.959 Z: 16 10.989 1.641 0.495 0.494 0.867 0.733 CB 1.342 13 residues pruned to eliminate duplicates Z: 6 13.672 2.120 0.921 0.670 0.800 0.800 CA 1.605 6 residues pruned to eliminate duplicates Z: 17 16.106 1.840 0.635 0.881 0.938 0.625 CB 1.034 16 residues pruned to eliminate duplicates Z: 7 5.309 1.806 0.138 0.531 0.833 0.667 CB 1.228 Z: 7 5.074 1.523 0.350 0.529 0.833 0.500 O 1.175 Z: 11 8.604 1.655 0.688 0.491 0.700 0.600 CB 1.404 Z: 12 5.532 1.664 0.063 0.441 0.727 0.364 CB 1.377 12 residues pruned to eliminate duplicates Z: 11 4.679 1.341 0.590 0.297 0.900 0.500 CB 0.968 Z: 11 6.138 1.492 0.719 0.458 0.900 0.800 CB 0.878 Z: 14 27.863 2.050 0.762 0.832 1.000 0.769 CB 1.607 14 residues pruned to eliminate duplicates Z: 8 4.337 1.518 0.236 0.526 0.857 0.429 CB 0.994 Z: 9 2.081 1.532 0.154 0.383 0.750 0.500 CB 0.628 Z: 21 10.305 1.738 0.473 0.456 0.800 0.450 CB 1.177 21 residues pruned to eliminate duplicates Z: 16 13.350 1.870 0.610 0.550 1.000 0.667 CB 1.090 16 residues pruned to eliminate duplicates Z: 9 9.728 1.533 0.560 0.777 0.875 0.625 CB 1.288 9 residues pruned to eliminate duplicates Z: 9 3.077 1.353 0.870 0.286 0.750 0.625 CB 0.729 Z: 16 4.417 1.492 0.378 0.340 0.800 0.400 CB 0.825 14 residues pruned to eliminate duplicates Z: 10 10.267 1.830 0.787 0.429 0.778 0.556 CA 1.449 10 residues pruned to eliminate duplicates Z: 9 7.586 1.733 0.198 0.657 0.875 0.375 CB 1.276 10 residues pruned to eliminate duplicates Z: 16 11.316 1.780 0.528 0.422 0.867 0.400 N 1.344 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 9.595 1.788 0.975 0.440 1.000 0.600 CB 1.293 Z: 8 7.920 1.397 1.263 0.369 1.000 0.571 CB 1.090 8 residues pruned to eliminate duplicates Z: 9 12.420 2.050 0.827 0.693 0.750 0.750 CB 1.310 7 residues pruned to eliminate duplicates Z: 6 5.100 1.624 0.548 0.411 1.000 0.600 N 0.996 6 residues pruned to eliminate duplicates Z: 9 16.447 2.005 0.861 0.626 0.875 0.750 CA 1.583 9 residues pruned to eliminate duplicates Z: 10 12.244 1.805 0.657 0.750 1.000 0.778 CB 1.092 10 residues pruned to eliminate duplicates Z: 33 14.029 1.751 0.684 0.361 0.812 0.562 CB 1.202 32 residues pruned to eliminate duplicates Z: 10 10.570 1.716 0.518 0.730 0.889 0.333 CB 1.237 10 residues pruned to eliminate duplicates Z: 24 10.578 1.714 0.575 0.429 0.870 0.522 CB 1.012 17 residues pruned to eliminate duplicates Z: 9 12.740 1.767 0.515 0.825 1.000 0.500 CB 1.270 9 residues pruned to eliminate duplicates Z: 17 10.533 1.769 0.459 0.492 0.938 0.438 CB 1.097 17 residues pruned to eliminate duplicates Z: 8 3.683 1.666 0.296 0.342 0.714 0.286 CB 1.072 8 residues pruned to eliminate duplicates Z: 7 2.428 1.520 0.036 0.385 0.667 0.333 CB 1.067 7 residues pruned to eliminate duplicates Z: 15 10.763 1.756 0.538 0.631 0.857 0.429 CB 1.099 15 residues pruned to eliminate duplicates Z: 17 22.616 1.860 0.942 0.741 1.000 0.750 CA 1.261 17 residues pruned to eliminate duplicates Z: 18 20.264 1.859 0.725 0.695 0.941 0.765 CA 1.362 18 residues pruned to eliminate duplicates Z: 19 17.221 1.811 0.651 0.614 0.833 0.500 CA 1.462 19 residues pruned to eliminate duplicates Z: 8 7.025 1.792 0.726 0.417 0.857 0.429 CA 1.092 8 residues pruned to eliminate duplicates Z: 11 14.883 2.001 0.787 0.544 0.900 0.600 CA 1.400 11 residues pruned to eliminate duplicates Z: 14 25.021 2.034 0.876 0.758 1.000 0.692 CA 1.446 14 residues pruned to eliminate duplicates Z: 17 22.065 1.888 1.105 0.652 0.875 0.625 CA 1.376 17 residues pruned to eliminate duplicates Z: 17 22.759 1.925 0.817 0.719 0.938 0.812 CB 1.424 17 residues pruned to eliminate duplicates Z: 14 24.887 1.881 1.065 0.824 0.923 0.692 N 1.453 14 residues pruned to eliminate duplicates Z: 17 25.788 1.844 1.037 0.811 1.000 0.625 CB 1.309 16 residues pruned to eliminate duplicates Z: 16 27.865 1.955 0.898 0.816 1.000 0.533 CB 1.474 16 residues pruned to eliminate duplicates Z: 12 9.659 1.912 0.594 0.415 0.727 0.455 CB 1.436 12 residues pruned to eliminate duplicates Z: 16 23.051 1.895 0.952 0.779 0.933 0.733 CB 1.348 16 residues pruned to eliminate duplicates Z: 14 25.071 1.959 1.075 0.782 0.923 0.615 CB 1.446 14 residues pruned to eliminate duplicates Z: 11 8.121 1.730 0.297 0.542 0.900 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 21 9.559 1.780 0.427 0.319 0.750 0.550 CA 1.370 21 residues pruned to eliminate duplicates Z: 18 7.415 1.672 0.365 0.290 0.765 0.588 CB 1.304 18 residues pruned to eliminate duplicates Z: 13 9.160 1.780 0.343 0.521 0.833 0.667 CB 1.300 13 residues pruned to eliminate duplicates Z: 14 7.512 1.786 0.058 0.404 0.846 0.538 CB 1.442 14 residues pruned to eliminate duplicates Z: 7 11.957 2.053 0.519 0.693 0.833 0.833 CA 1.574 7 residues pruned to eliminate duplicates Z: 16 7.578 1.745 0.251 0.362 0.800 0.467 CB 1.300 16 residues pruned to eliminate duplicates Z: 14 11.705 1.841 0.411 0.396 0.923 0.692 CB 1.512 14 residues pruned to eliminate duplicates Z: 12 12.177 1.932 0.473 0.464 0.909 0.727 CB 1.473 12 residues pruned to eliminate duplicates Z: 13 14.377 1.887 0.636 0.410 1.000 0.667 CB 1.478 13 residues pruned to eliminate duplicates Z: 11 13.701 1.945 0.607 0.412 0.900 0.800 CB 1.689 11 residues pruned to eliminate duplicates Z: 12 13.328 1.943 0.528 0.396 0.909 0.727 CB 1.661 12 residues pruned to eliminate duplicates Z: 12 14.992 1.982 0.554 0.402 1.000 0.636 CA 1.626 12 residues pruned to eliminate duplicates Z: 16 13.485 1.863 0.649 0.591 0.867 0.600 CB 1.199 16 residues pruned to eliminate duplicates Z: 14 16.112 1.844 0.699 0.542 0.923 0.615 CB 1.483 14 residues pruned to eliminate duplicates Z: 15 14.040 1.876 0.624 0.589 1.000 0.643 CB 1.131 15 residues pruned to eliminate duplicates Z: 14 12.409 1.912 0.484 0.570 0.923 0.692 CB 1.228 14 residues pruned to eliminate duplicates Z: 15 12.240 1.907 0.473 0.555 1.000 0.643 CB 1.104 15 residues pruned to eliminate duplicates Z: 15 12.885 1.863 0.461 0.540 1.000 0.571 CB 1.216 15 residues pruned to eliminate duplicates Z: 9 6.607 1.586 0.794 0.321 0.750 0.625 CA 1.333 9 residues pruned to eliminate duplicates Z: 16 14.224 1.845 0.680 0.565 0.933 0.667 CB 1.192 16 residues pruned to eliminate duplicates Z: 19 14.761 1.844 0.565 0.554 1.000 0.667 CB 1.144 19 residues pruned to eliminate duplicates Z: 13 9.229 1.497 0.412 0.803 0.917 0.417 CB 1.055 13 residues pruned to eliminate duplicates Z: 11 11.884 1.841 0.445 0.678 1.000 0.900 CB 1.200 11 residues pruned to eliminate duplicates Z: 15 12.309 1.685 0.534 0.610 1.000 0.500 CB 1.147 12 residues pruned to eliminate duplicates Z: 11 12.185 1.820 0.415 0.870 1.000 0.900 CB 1.092 11 residues pruned to eliminate duplicates Z: 17 7.254 1.582 0.552 0.532 0.938 0.688 CB 0.763 17 residues pruned to eliminate duplicates Z: 12 11.438 1.791 0.580 0.706 1.000 0.818 CB 1.011 12 residues pruned to eliminate duplicates Z: 13 10.176 1.733 0.358 0.684 1.000 0.500 CB 1.054 13 residues pruned to eliminate duplicates Z: 11 5.514 1.553 0.237 0.549 0.900 0.600 CB 0.961 7 residues pruned to eliminate duplicates Z: 12 11.791 1.773 0.421 0.835 0.909 0.636 CB 1.163 16 residues pruned to eliminate duplicates Z: 12 12.696 1.747 0.473 0.803 1.000 0.636 CB 1.141 15 residues pruned to eliminate duplicates Z: 10 10.884 1.957 0.305 0.781 1.000 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 15 12.237 1.711 0.481 0.435 1.000 0.571 CA 1.381 14 residues pruned to eliminate duplicates Z: 17 14.541 1.850 0.410 0.844 0.938 0.750 CB 1.106 18 residues pruned to eliminate duplicates Z: 19 16.384 1.816 0.483 0.853 1.000 0.611 CB 1.059 18 residues pruned to eliminate duplicates Z: 19 16.733 1.810 0.562 0.840 1.000 0.500 CB 1.041 19 residues pruned to eliminate duplicates Z: 18 16.699 1.821 0.609 0.838 0.941 0.706 CB 1.098 19 residues pruned to eliminate duplicates Z: 18 18.329 1.815 0.560 0.863 1.000 0.765 CB 1.152 18 residues pruned to eliminate duplicates Z: 11 8.099 1.766 0.367 0.810 0.900 0.800 CB 0.899 11 residues pruned to eliminate duplicates Z: 15 8.321 1.846 0.326 0.610 0.857 0.500 CB 0.954 15 residues pruned to eliminate duplicates Z: 13 15.250 1.792 0.730 0.871 0.917 0.833 CB 1.130 13 residues pruned to eliminate duplicates Z: 14 10.279 1.772 0.455 0.838 0.923 0.769 CB 0.895 14 residues pruned to eliminate duplicates Z: 14 10.705 1.716 0.880 0.745 0.769 0.615 CB 0.961 14 residues pruned to eliminate duplicates Z: 13 14.532 1.784 0.796 0.816 0.917 0.917 CB 1.086 13 residues pruned to eliminate duplicates Z: 18 10.452 1.744 0.543 0.563 0.824 0.706 CB 1.076 18 residues pruned to eliminate duplicates Z: 12 14.719 1.752 0.890 0.899 1.000 0.727 CB 0.958 12 residues pruned to eliminate duplicates Z: 12 17.990 1.867 0.505 0.681 1.000 0.455 N 1.635 15 residues pruned to eliminate duplicates Z: 16 22.724 1.918 0.479 0.787 1.000 0.667 CB 1.607 16 residues pruned to eliminate duplicates Z: 10 7.239 1.702 0.542 0.481 0.889 0.556 N 1.055 10 residues pruned to eliminate duplicates Z: 17 12.253 1.739 0.634 0.495 0.812 0.438 N 1.335 13 residues pruned to eliminate duplicates Z: 16 19.472 1.856 0.509 0.800 0.867 0.600 CB 1.593 16 residues pruned to eliminate duplicates Z: 11 8.670 1.826 0.314 0.357 0.900 0.200 CB 1.482 11 residues pruned to eliminate duplicates Z: 23 14.442 1.759 0.353 0.481 0.955 0.455 CB 1.381 23 residues pruned to eliminate duplicates Z: 15 14.248 1.752 0.625 0.777 0.786 0.500 CB 1.333 15 residues pruned to eliminate duplicates Z: 14 13.593 1.851 0.598 0.583 0.846 0.538 CB 1.391 14 residues pruned to eliminate duplicates Z: 20 17.133 1.830 0.292 0.694 0.947 0.737 N 1.469 20 residues pruned to eliminate duplicates Z: 16 11.277 1.858 0.494 0.504 0.733 0.533 N 1.425 16 residues pruned to eliminate duplicates Z: 12 13.072 1.831 0.681 0.642 0.818 0.545 CB 1.370 12 residues pruned to eliminate duplicates Z: 17 22.031 1.864 0.650 0.806 0.938 0.562 CB 1.463 17 residues pruned to eliminate duplicates Z: 23 14.374 1.837 0.485 0.401 0.864 0.545 N 1.444 23 residues pruned to eliminate duplicates Z: 21 12.887 1.873 0.380 0.413 0.900 0.550 N 1.357 21 residues pruned to eliminate duplicates Z: 24 14.785 1.787 0.493 0.501 0.870 0.435 N 1.327 24 residues pruned to eliminate duplicates Z: 12 14.383 1.862 0.615 0.587 0.909 0.545 N 1.460 12 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 6 D: 7 E: 39 F: 18 G: 10 H: 6 I: 12 J: 18 K: 25 CC for partial structure against native data = 26.61 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.472, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.557, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.641, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.647, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.654, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.655, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.652, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1006 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 219 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 10.631 1.840 0.371 0.317 0.840 0.560 CB 1.228 B: 6 6.351 1.909 0.337 0.723 0.800 0.600 CB 1.137 C: 15 11.906 1.670 0.699 0.372 0.929 0.500 O 1.385 D: 8 10.168 1.853 0.756 0.612 0.857 0.571 CB 1.239 E: 10 7.706 1.737 0.111 0.575 1.000 0.444 CB 1.239 10 residues pruned to eliminate duplicates F: 14 11.192 1.837 0.460 0.721 0.923 0.692 CB 1.027 6 residues pruned to eliminate duplicates G: 10 10.979 1.906 0.715 0.480 0.889 0.444 CB 1.285 H: 13 5.834 1.729 0.622 0.252 0.750 0.500 CB 1.065 13 residues pruned to eliminate duplicates I: 12 20.749 1.946 0.553 0.814 1.000 0.909 CB 1.576 15 residues pruned to eliminate duplicates J: 11 14.998 1.959 0.200 0.839 0.900 0.700 CB 1.673 11 residues pruned to eliminate duplicates K: 9 12.527 1.967 0.803 0.750 0.750 0.750 CB 1.332 9 residues pruned to eliminate duplicates L: 15 22.485 1.970 0.504 0.859 0.929 0.643 CB 1.607 11 residues pruned to eliminate duplicates M: 15 25.950 1.927 0.595 0.864 1.000 0.786 CB 1.654 16 residues pruned to eliminate duplicates N: 7 14.670 1.941 0.839 0.636 1.000 0.833 O 1.477 O: 15 22.343 2.045 0.432 0.754 1.000 0.786 CA 1.625 P: 17 23.969 1.887 0.851 0.778 0.938 0.750 CA 1.432 15 residues pruned to eliminate duplicates Q: 15 9.650 1.774 0.554 0.371 0.857 0.571 CB 1.252 R: 6 11.236 1.883 0.473 0.717 1.000 0.600 CA 1.488 S: 17 29.196 1.943 0.978 0.796 1.000 0.750 CA 1.465 17 residues pruned to eliminate duplicates T: 8 8.241 1.880 0.283 0.423 1.000 0.714 CA 1.398 8 residues pruned to eliminate duplicates U: 25 7.445 1.755 0.110 0.280 0.833 0.458 CB 1.201 25 residues pruned to eliminate duplicates V: 16 24.500 1.994 0.667 0.792 1.000 0.800 CA 1.473 16 residues pruned to eliminate duplicates W: 11 11.378 1.650 0.614 0.769 0.900 0.800 CB 1.183 X: 15 22.709 2.038 0.575 0.820 0.929 0.857 CA 1.543 15 residues pruned to eliminate duplicates Y: 8 4.566 1.515 0.563 0.343 0.714 0.571 CA 1.210 Z: 16 20.243 1.860 0.533 0.890 1.000 0.867 CA 1.318 16 residues pruned to eliminate duplicates Z: 9 7.323 1.845 0.314 0.799 1.000 0.625 CB 0.822 Z: 16 8.132 1.816 0.194 0.391 0.733 0.600 CB 1.483 16 residues pruned to eliminate duplicates Z: 9 11.179 1.613 0.355 0.810 1.000 0.750 CB 1.380 7 residues pruned to eliminate duplicates Z: 7 7.784 1.713 0.463 0.625 1.000 0.833 CB 1.127 Z: 8 6.751 1.816 0.197 0.867 1.000 1.000 CB 0.858 7 residues pruned to eliminate duplicates Z: 17 19.726 1.971 0.706 0.764 0.812 0.750 CA 1.428 17 residues pruned to eliminate duplicates Z: 7 2.865 1.560 -0.042 0.264 0.833 0.333 CB 1.230 Z: 16 13.281 1.919 0.369 0.522 0.933 0.667 CB 1.369 11 residues pruned to eliminate duplicates Z: 6 8.975 1.870 0.534 0.778 1.000 0.800 CB 1.096 6 residues pruned to eliminate duplicates Z: 16 20.555 1.800 0.591 0.926 1.000 0.867 CB 1.300 16 residues pruned to eliminate duplicates Z: 9 3.237 1.585 0.044 0.461 0.875 0.375 CB 0.822 Z: 15 11.007 1.944 0.276 0.546 1.000 0.500 CB 1.134 20 residues pruned to eliminate duplicates Z: 15 11.181 1.721 0.403 0.532 0.857 0.500 O 1.400 15 residues pruned to eliminate duplicates Z: 12 10.624 1.768 0.267 0.822 1.000 0.727 CB 1.082 12 residues pruned to eliminate duplicates Z: 6 5.728 1.935 -0.085 0.649 0.800 0.800 CB 1.574 6 residues pruned to eliminate duplicates Z: 17 23.120 1.859 0.592 0.789 1.000 0.875 CA 1.515 17 residues pruned to eliminate duplicates Z: 9 4.949 1.623 0.205 0.294 0.875 0.625 O 1.288 7 residues pruned to eliminate duplicates Z: 16 24.059 1.976 0.744 0.817 0.933 0.867 CB 1.467 16 residues pruned to eliminate duplicates Z: 16 26.732 1.974 0.786 0.784 1.000 0.667 CB 1.525 16 residues pruned to eliminate duplicates Z: 7 6.829 1.445 0.583 0.734 0.833 0.667 CB 1.185 7 residues pruned to eliminate duplicates Z: 7 4.623 1.721 0.579 0.471 0.667 0.500 CA 1.072 5 residues pruned to eliminate duplicates Z: 16 16.156 1.728 0.495 0.812 0.933 0.733 CB 1.318 16 residues pruned to eliminate duplicates Z: 11 14.150 1.692 0.558 0.853 1.000 0.600 CA 1.255 11 residues pruned to eliminate duplicates Z: 10 9.275 1.795 0.374 0.842 0.889 0.667 CB 1.051 9 residues pruned to eliminate duplicates Z: 7 4.737 1.637 0.130 0.513 0.833 0.500 CB 1.239 Z: 10 9.376 1.849 0.220 0.798 0.889 0.444 CB 1.201 10 residues pruned to eliminate duplicates Z: 9 6.383 1.396 0.913 0.656 0.750 0.375 N 0.975 9 residues pruned to eliminate duplicates Z: 24 8.616 1.782 0.180 0.415 0.783 0.478 CB 1.193 24 residues pruned to eliminate duplicates Z: 18 20.089 1.833 0.415 0.795 0.941 0.824 CB 1.542 18 residues pruned to eliminate duplicates Z: 6 8.891 1.560 0.533 0.743 1.000 0.400 CB 1.338 6 residues pruned to eliminate duplicates Z: 24 8.886 1.773 0.242 0.374 0.739 0.435 CB 1.302 24 residues pruned to eliminate duplicates Z: 8 9.520 1.809 0.270 0.707 1.000 0.714 CB 1.297 Z: 12 9.411 1.716 0.293 0.728 1.000 0.636 CB 1.042 13 residues pruned to eliminate duplicates Z: 17 21.601 1.898 0.569 0.802 1.000 0.750 CA 1.393 17 residues pruned to eliminate duplicates Z: 10 14.185 1.771 0.476 0.856 1.000 1.000 CA 1.334 10 residues pruned to eliminate duplicates Z: 9 9.272 1.649 0.459 0.777 0.875 0.625 CA 1.219 9 residues pruned to eliminate duplicates Z: 17 24.477 1.916 0.709 0.839 0.938 0.688 N 1.489 17 residues pruned to eliminate duplicates 7 1.193 1.445 -0.243 0.286 0.667 0.500 CB 0.850 ? Z: 17 10.646 1.787 0.672 0.339 0.812 0.562 N 1.306 17 residues pruned to eliminate duplicates Z: 9 4.401 1.831 0.186 0.328 0.875 0.625 CB 0.989 9 residues pruned to eliminate duplicates Z: 7 4.884 1.559 0.440 0.525 0.833 0.667 O 1.040 7 residues pruned to eliminate duplicates Z: 11 6.544 1.737 0.133 0.370 1.000 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 17 24.137 1.927 0.579 0.842 0.938 0.875 N 1.576 17 residues pruned to eliminate duplicates Z: 6 2.752 1.464 0.294 0.530 0.800 0.600 CB 0.788 Z: 25 10.421 1.625 0.377 0.344 0.917 0.417 CB 1.229 8 residues pruned to eliminate duplicates Z: 14 8.644 1.699 0.398 0.487 0.769 0.692 N 1.329 15 residues pruned to eliminate duplicates Z: 10 11.918 1.785 1.240 0.558 0.778 0.556 CB 1.208 Z: 10 9.287 1.520 0.458 0.693 1.000 0.667 CB 1.171 18 residues pruned to eliminate duplicates Z: 13 7.201 1.736 0.406 0.334 0.917 0.333 CB 1.113 13 residues pruned to eliminate duplicates Z: 6 3.012 1.356 0.572 0.497 0.600 0.600 N 1.056 Z: 11 8.343 1.606 0.226 0.764 1.000 0.700 CB 1.060 9 residues pruned to eliminate duplicates Z: 17 24.828 1.906 0.659 0.825 1.000 0.438 CB 1.481 16 residues pruned to eliminate duplicates Z: 6 2.275 1.436 0.124 0.607 0.800 0.800 CB 0.712 Z: 19 9.747 1.753 0.395 0.506 0.778 0.556 CB 1.201 16 residues pruned to eliminate duplicates Z: 16 25.205 1.974 0.537 0.823 1.000 0.667 CB 1.622 16 residues pruned to eliminate duplicates Z: 16 17.936 1.938 0.438 0.749 1.000 0.667 CB 1.331 16 residues pruned to eliminate duplicates Z: 18 10.719 1.798 0.309 0.441 0.882 0.588 CB 1.330 18 residues pruned to eliminate duplicates Z: 7 8.862 1.839 0.302 0.762 1.000 1.000 CB 1.197 7 residues pruned to eliminate duplicates Z: 16 11.172 1.700 0.800 0.394 0.800 0.400 CA 1.319 9 residues pruned to eliminate duplicates Z: 8 10.678 1.663 0.575 0.729 0.857 0.714 CA 1.462 8 residues pruned to eliminate duplicates Z: 6 3.159 1.162 0.645 0.712 1.000 1.000 CB 0.610 6 residues pruned to eliminate duplicates Z: 6 11.637 2.017 0.639 0.546 1.000 0.800 CB 1.504 6 residues pruned to eliminate duplicates Z: 6 2.363 1.414 0.858 0.438 0.600 0.600 CB 0.714 Z: 11 8.971 1.677 0.120 0.835 0.900 0.800 CB 1.257 11 residues pruned to eliminate duplicates Z: 8 4.054 1.422 0.607 0.386 0.714 0.429 CB 1.060 Z: 6 2.444 1.642 0.179 0.291 0.600 0.400 CB 1.189 4 residues pruned to eliminate duplicates Z: 8 9.430 1.914 0.597 0.780 0.857 0.857 CB 1.063 8 residues pruned to eliminate duplicates Z: 6 3.348 1.240 0.474 0.472 0.800 0.600 CB 1.053 6 1.714 1.251 0.289 0.292 0.800 0.600 CB 0.750 ? Z: 21 8.357 1.669 0.418 0.403 0.800 0.350 CB 1.093 54 residues pruned to eliminate duplicates Z: 7 2.413 1.209 0.597 0.289 0.833 0.500 N 0.776 Z: 10 8.084 1.696 1.205 0.867 0.889 0.778 CB 0.593 Z: 11 6.857 1.679 0.307 0.801 0.900 0.900 CB 0.844 11 residues pruned to eliminate duplicates Z: 8 9.345 1.682 1.024 0.705 0.714 0.571 CB 1.205 8 residues pruned to eliminate duplicates 10 1.463 1.386 0.669 0.399 0.667 0.333 CB 0.352 ? Z: 6 2.849 1.386 0.689 0.158 0.800 0.400 N 1.034 Z: 17 15.390 1.822 0.821 0.548 0.938 0.750 CB 1.179 26 residues pruned to eliminate duplicates Z: 7 10.947 1.807 0.703 0.727 1.000 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 11 4.988 1.446 0.350 0.284 0.900 0.600 CB 1.145 9 residues pruned to eliminate duplicates 6 1.878 1.237 0.621 0.352 0.800 0.200 CB 0.615 ? Z: 19 9.436 1.689 0.428 0.363 0.889 0.556 CB 1.202 19 residues pruned to eliminate duplicates Z: 18 7.993 1.659 1.025 0.339 0.706 0.529 CB 0.974 12 residues pruned to eliminate duplicates Z: 14 8.256 1.691 0.285 0.496 0.846 0.538 CB 1.251 6 1.818 1.465 0.025 0.299 0.800 0.600 CB 0.847 ? Z: 8 5.887 1.561 0.446 0.740 0.857 0.571 CB 0.928 8 residues pruned to eliminate duplicates Z: 10 3.906 1.475 0.723 0.337 0.667 0.333 CB 0.919 Z: 23 17.678 1.701 0.714 0.517 0.955 0.500 CB 1.331 24 residues pruned to eliminate duplicates Z: 6 2.815 1.334 0.271 0.369 1.000 0.400 CB 0.855 Z: 10 8.002 1.799 0.626 0.402 0.667 0.556 N 1.515 Z: 10 4.202 1.603 0.384 0.400 0.889 0.667 CB 0.789 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.260 1.514 0.664 0.450 0.600 0.600 N 1.015 6 residues pruned to eliminate duplicates Z: 13 7.070 1.791 0.412 0.280 0.833 0.500 CB 1.241 13 residues pruned to eliminate duplicates Z: 13 8.300 1.807 0.418 0.272 0.917 0.500 CB 1.322 13 residues pruned to eliminate duplicates Z: 8 9.587 1.882 0.494 0.415 1.000 0.429 N 1.409 8 residues pruned to eliminate duplicates Z: 11 4.922 1.747 0.464 0.254 0.800 0.600 CB 1.009 11 residues pruned to eliminate duplicates Z: 7 2.950 1.601 -0.126 0.494 0.833 0.500 CB 1.039 8 residues pruned to eliminate duplicates Z: 6 4.369 1.538 0.597 0.289 0.800 0.200 CA 1.260 6 residues pruned to eliminate duplicates Z: 19 14.286 1.744 0.663 0.482 0.944 0.444 CB 1.252 19 residues pruned to eliminate duplicates Z: 14 6.711 1.579 0.593 0.396 0.769 0.462 CA 1.074 14 residues pruned to eliminate duplicates Z: 7 10.718 2.091 0.644 0.723 0.667 0.667 CA 1.561 7 residues pruned to eliminate duplicates Z: 11 8.452 1.739 0.923 0.515 0.700 0.700 CB 1.125 11 residues pruned to eliminate duplicates Z: 9 16.197 2.060 0.814 0.631 0.875 0.875 CA 1.549 16 residues pruned to eliminate duplicates 6 1.277 1.508 0.527 0.100 0.400 0.200 O 1.034 ? Z: 6 3.203 1.704 0.115 0.430 0.800 0.800 CA 1.013 6 residues pruned to eliminate duplicates Z: 10 10.784 1.956 0.245 0.604 0.889 0.556 CA 1.504 11 residues pruned to eliminate duplicates Z: 7 2.100 1.397 0.436 0.417 0.667 0.667 CB 0.699 7 residues pruned to eliminate duplicates Z: 22 12.514 1.897 0.472 0.370 0.810 0.333 CB 1.388 22 residues pruned to eliminate duplicates Z: 29 11.142 1.693 0.334 0.431 0.821 0.429 CB 1.219 31 residues pruned to eliminate duplicates Z: 10 5.822 1.602 0.306 0.633 0.889 0.333 CB 0.921 10 residues pruned to eliminate duplicates Z: 23 10.822 1.870 0.244 0.481 0.864 0.500 CB 1.171 23 residues pruned to eliminate duplicates Z: 41 17.528 1.835 0.413 0.376 0.875 0.575 CB 1.394 40 residues pruned to eliminate duplicates Z: 9 7.829 1.778 0.259 0.575 1.000 0.625 CB 1.151 9 residues pruned to eliminate duplicates Z: 28 12.841 1.834 0.454 0.473 0.889 0.556 CB 1.071 28 residues pruned to eliminate duplicates Z: 23 13.755 1.924 0.440 0.426 0.955 0.636 CB 1.198 23 residues pruned to eliminate duplicates Z: 22 10.392 1.868 0.360 0.415 0.857 0.476 CB 1.137 22 residues pruned to eliminate duplicates Z: 22 10.528 1.785 0.339 0.441 0.857 0.476 CB 1.191 18 residues pruned to eliminate duplicates Z: 11 13.123 1.949 0.427 0.674 1.000 0.700 CB 1.271 11 residues pruned to eliminate duplicates Z: 20 14.977 1.931 0.501 0.459 1.000 0.632 CB 1.237 25 residues pruned to eliminate duplicates Z: 17 13.408 1.935 0.581 0.458 0.875 0.688 CB 1.307 17 residues pruned to eliminate duplicates Z: 16 13.522 1.933 0.437 0.492 0.933 0.667 CB 1.358 16 residues pruned to eliminate duplicates Z: 33 16.174 1.872 0.464 0.504 0.938 0.656 CB 1.108 33 residues pruned to eliminate duplicates Z: 15 14.612 2.007 0.403 0.554 0.929 0.643 CB 1.418 15 residues pruned to eliminate duplicates Z: 16 13.358 1.958 0.382 0.567 0.933 0.800 CB 1.280 16 residues pruned to eliminate duplicates Z: 26 12.841 1.857 0.459 0.427 0.880 0.680 CB 1.162 26 residues pruned to eliminate duplicates Z: 41 14.223 1.867 0.409 0.378 0.800 0.550 CB 1.217 41 residues pruned to eliminate duplicates Z: 18 17.166 1.916 0.398 0.652 1.000 0.647 CA 1.349 16 residues pruned to eliminate duplicates Z: 13 23.192 2.007 0.632 0.767 1.000 0.583 CB 1.614 13 residues pruned to eliminate duplicates Z: 16 20.451 1.990 0.611 0.706 1.000 0.733 CA 1.366 16 residues pruned to eliminate duplicates Z: 24 21.432 1.913 0.604 0.593 0.913 0.652 CA 1.460 18 residues pruned to eliminate duplicates Z: 17 24.705 1.976 0.537 0.820 1.000 0.875 CA 1.541 17 residues pruned to eliminate duplicates Z: 18 21.402 1.898 0.664 0.719 0.941 0.588 CA 1.432 18 residues pruned to eliminate duplicates Z: 16 25.765 2.037 0.721 0.734 1.000 0.800 CA 1.537 16 residues pruned to eliminate duplicates Z: 19 21.915 1.912 0.756 0.702 0.889 0.722 CA 1.440 19 residues pruned to eliminate duplicates Z: 16 22.967 2.002 0.700 0.716 1.000 0.667 CA 1.434 16 residues pruned to eliminate duplicates Z: 17 23.226 1.916 0.844 0.714 0.938 0.750 CA 1.445 17 residues pruned to eliminate duplicates Z: 16 26.736 1.969 0.999 0.792 1.000 1.000 CA 1.358 16 residues pruned to eliminate duplicates Z: 19 21.720 1.856 0.898 0.679 0.889 0.667 N 1.387 19 residues pruned to eliminate duplicates Z: 17 23.152 1.976 0.672 0.777 0.938 0.625 CA 1.464 17 residues pruned to eliminate duplicates Z: 41 16.563 1.651 0.628 0.489 0.800 0.500 CB 1.232 41 residues pruned to eliminate duplicates Z: 21 21.208 1.859 0.735 0.630 0.900 0.550 CA 1.446 21 residues pruned to eliminate duplicates Z: 17 27.602 1.997 0.985 0.774 0.938 0.688 CA 1.457 18 residues pruned to eliminate duplicates Z: 9 14.665 1.651 0.888 0.784 1.000 0.625 CB 1.295 9 residues pruned to eliminate duplicates Z: 13 9.086 1.584 0.581 0.401 0.917 0.417 CB 1.268 13 residues pruned to eliminate duplicates Z: 9 7.751 1.576 0.528 0.456 0.875 0.250 CB 1.360 8 residues pruned to eliminate duplicates Z: 8 14.468 1.746 0.766 0.766 1.000 0.571 CB 1.402 8 residues pruned to eliminate duplicates Z: 22 16.479 1.716 0.579 0.551 1.000 0.571 CB 1.263 22 residues pruned to eliminate duplicates Z: 19 11.714 1.741 0.621 0.376 0.889 0.333 CB 1.256 17 residues pruned to eliminate duplicates Z: 10 5.997 1.694 0.677 0.409 0.556 0.222 O 1.393 10 residues pruned to eliminate duplicates Z: 22 16.630 1.817 0.633 0.519 0.905 0.524 CB 1.327 22 residues pruned to eliminate duplicates Z: 26 18.462 1.743 0.594 0.520 0.960 0.560 CB 1.357 26 residues pruned to eliminate duplicates Z: 8 4.776 1.441 0.578 0.400 0.857 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 21 14.445 1.734 0.646 0.544 0.950 0.650 CB 1.142 21 residues pruned to eliminate duplicates Z: 21 16.413 1.770 0.598 0.586 1.000 0.650 CB 1.194 21 residues pruned to eliminate duplicates Z: 9 6.820 1.739 0.318 0.684 0.875 0.625 CB 1.016 8 residues pruned to eliminate duplicates Z: 13 10.241 1.607 0.379 0.849 1.000 0.750 CB 0.989 11 residues pruned to eliminate duplicates Z: 12 9.477 1.684 0.190 0.781 1.000 0.636 CB 1.112 12 residues pruned to eliminate duplicates Z: 12 6.038 1.694 0.317 0.709 0.818 0.545 CB 0.825 12 residues pruned to eliminate duplicates Z: 11 6.024 1.791 0.104 0.679 0.900 0.700 CB 0.908 11 residues pruned to eliminate duplicates Z: 11 10.188 1.740 0.484 0.758 1.000 0.700 CB 0.992 11 residues pruned to eliminate duplicates Z: 12 7.977 1.696 0.304 0.728 1.000 0.545 CB 0.886 12 residues pruned to eliminate duplicates Z: 12 5.952 1.670 0.287 0.639 0.909 0.545 CB 0.807 12 residues pruned to eliminate duplicates Z: 6 8.427 1.966 0.313 0.711 1.000 0.400 N 1.205 8 residues pruned to eliminate duplicates Z: 11 5.719 1.754 0.168 0.790 1.000 0.700 CB 0.684 10 residues pruned to eliminate duplicates Z: 15 9.463 1.675 0.666 0.689 0.786 0.643 CB 0.970 15 residues pruned to eliminate duplicates Z: 11 10.131 1.910 0.352 0.561 0.800 0.700 CB 1.461 11 residues pruned to eliminate duplicates Z: 12 11.012 1.744 0.382 0.653 0.909 0.545 N 1.314 12 residues pruned to eliminate duplicates Z: 8 5.028 1.684 0.635 0.611 0.857 0.429 CB 0.724 8 residues pruned to eliminate duplicates Z: 14 12.270 1.759 0.651 0.587 0.846 0.308 N 1.274 14 residues pruned to eliminate duplicates Z: 15 8.120 1.695 0.708 0.691 0.929 0.571 CB 0.678 13 residues pruned to eliminate duplicates Z: 17 16.042 1.780 0.746 0.850 1.000 0.812 CB 0.956 17 residues pruned to eliminate duplicates Z: 12 12.665 1.828 0.497 0.816 1.000 0.545 CB 1.060 12 residues pruned to eliminate duplicates Z: 11 8.459 1.853 0.670 0.848 0.800 0.500 CB 0.802 11 residues pruned to eliminate duplicates Z: 6 6.916 1.716 0.858 0.793 1.000 0.600 CB 0.750 5 residues pruned to eliminate duplicates Z: 20 15.718 1.769 0.622 0.834 1.000 0.737 CB 0.942 19 residues pruned to eliminate duplicates Z: 14 11.728 1.732 0.869 0.875 1.000 0.846 CB 0.731 14 residues pruned to eliminate duplicates Z: 7 4.839 1.550 0.831 0.900 1.000 1.000 CB 0.497 7 residues pruned to eliminate duplicates Z: 21 10.643 1.670 0.522 0.726 0.900 0.750 CB 0.848 21 residues pruned to eliminate duplicates Z: 16 7.848 1.823 0.662 0.349 0.667 0.200 N 1.182 16 residues pruned to eliminate duplicates Z: 14 9.640 1.871 0.528 0.406 0.769 0.462 N 1.342 14 residues pruned to eliminate duplicates Z: 14 7.380 1.758 0.649 0.307 0.692 0.308 N 1.263 14 residues pruned to eliminate duplicates Z: 14 5.964 1.742 0.210 0.174 0.846 0.462 N 1.375 14 residues pruned to eliminate duplicates Z: 10 8.092 1.688 0.428 0.392 1.000 0.556 CB 1.254 10 residues pruned to eliminate duplicates Z: 17 16.450 1.776 0.829 0.491 0.875 0.438 O 1.460 17 residues pruned to eliminate duplicates Z: 18 8.786 1.719 0.289 0.317 0.882 0.471 CB 1.334 18 residues pruned to eliminate duplicates Z: 23 15.319 1.784 0.493 0.502 0.864 0.500 CB 1.416 45 residues pruned to eliminate duplicates Z: 9 9.908 1.980 0.342 0.423 0.875 0.375 N 1.632 9 residues pruned to eliminate duplicates Z: 19 13.872 1.809 0.356 0.532 0.889 0.500 N 1.452 19 residues pruned to eliminate duplicates Z: 14 13.373 1.784 0.528 0.641 0.923 0.462 N 1.292 14 residues pruned to eliminate duplicates Z: 27 21.378 1.830 0.477 0.636 0.962 0.462 N 1.421 27 residues pruned to eliminate duplicates Z: 25 20.190 1.885 0.481 0.652 0.917 0.542 N 1.399 25 residues pruned to eliminate duplicates Z: 15 9.759 1.872 0.467 0.371 0.786 0.571 N 1.388 Z: 11 9.784 1.503 0.556 0.870 1.000 0.500 CA 0.966 10 residues pruned to eliminate duplicates Z: 8 13.671 1.889 0.358 0.856 1.000 0.857 N 1.485 8 residues pruned to eliminate duplicates Z: 12 12.986 1.629 0.562 0.882 0.909 0.818 CA 1.225 11 residues pruned to eliminate duplicates Z: 8 11.527 1.849 0.564 0.840 1.000 0.429 N 1.124 8 residues pruned to eliminate duplicates Z: 13 11.437 1.806 0.501 0.673 0.750 0.417 N 1.384 13 residues pruned to eliminate duplicates Z: 14 14.109 1.783 0.495 0.598 0.923 0.385 CB 1.449 10 residues pruned to eliminate duplicates Z: 10 8.743 1.803 0.094 0.751 1.000 0.778 N 1.182 10 residues pruned to eliminate duplicates Z: 24 11.962 1.825 0.444 0.406 0.826 0.435 N 1.265 45 residues pruned to eliminate duplicates 133 residues left after pruning, divided into chains as follows: A: 6 B: 24 C: 13 D: 19 E: 71 CC for partial structure against native data = 20.96 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.460, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.628, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.638, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.646, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.647, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.649, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.649, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1040 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 217 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 24.749 1.999 0.719 0.832 0.933 0.867 CB 1.496 B: 13 8.250 1.826 0.152 0.740 0.833 0.500 CB 1.096 C: 8 4.538 1.687 0.655 0.212 0.714 0.429 O 1.208 D: 23 15.649 1.775 0.433 0.472 0.955 0.682 CB 1.413 E: 11 7.229 1.688 0.107 0.769 0.700 0.500 CB 1.377 F: 33 9.551 1.751 0.379 0.274 0.750 0.562 CB 1.205 G: 12 10.303 1.793 0.737 0.498 0.909 0.545 CB 1.100 12 residues pruned to eliminate duplicates H: 16 27.781 2.020 0.765 0.824 1.000 0.867 CA 1.519 16 residues pruned to eliminate duplicates I: 13 8.910 1.867 0.317 0.836 0.917 0.833 CB 0.854 13 residues pruned to eliminate duplicates J: 19 20.886 1.809 0.522 0.856 0.944 0.778 CA 1.395 18 residues pruned to eliminate duplicates K: 15 14.919 2.061 0.244 0.616 0.857 0.714 CB 1.626 L: 14 5.116 1.792 0.037 0.163 0.923 0.615 CB 1.248 14 residues pruned to eliminate duplicates M: 16 26.240 1.995 0.789 0.837 1.000 0.733 N 1.420 16 residues pruned to eliminate duplicates N: 15 18.498 2.029 0.326 0.742 1.000 0.571 CA 1.479 14 residues pruned to eliminate duplicates O: 8 10.648 1.746 0.512 0.667 1.000 0.714 CB 1.307 P: 14 24.725 1.980 0.625 0.903 1.000 0.923 CA 1.519 14 residues pruned to eliminate duplicates Q: 16 29.569 2.016 0.826 0.862 1.000 0.867 N 1.523 16 residues pruned to eliminate duplicates R: 17 26.409 1.948 0.868 0.759 1.000 0.500 CB 1.441 17 residues pruned to eliminate duplicates S: 15 18.025 1.898 0.541 0.805 0.929 0.714 CA 1.359 15 residues pruned to eliminate duplicates T: 6 2.444 1.289 0.025 0.699 1.000 0.800 CA 0.691 6 residues pruned to eliminate duplicates U: 15 26.079 2.078 0.608 0.833 1.000 0.786 CA 1.565 15 residues pruned to eliminate duplicates V: 10 5.320 1.640 0.484 0.650 0.667 0.667 CB 0.950 W: 8 6.649 1.678 0.998 0.836 1.000 0.714 CB 0.561 7 residues pruned to eliminate duplicates X: 8 7.401 1.732 0.251 0.676 1.000 0.429 CB 1.098 8 residues pruned to eliminate duplicates Y: 13 25.407 2.005 0.729 0.792 1.000 0.833 CB 1.638 13 residues pruned to eliminate duplicates Z: 15 11.022 1.620 0.483 0.768 0.857 0.643 CB 1.128 11 residues pruned to eliminate duplicates Z: 17 10.512 1.761 0.318 0.441 0.812 0.625 N 1.482 20 residues pruned to eliminate duplicates Z: 10 6.917 1.635 0.452 0.600 0.778 0.444 CB 1.135 10 residues pruned to eliminate duplicates Z: 14 16.823 1.841 0.387 0.917 1.000 0.692 CB 1.289 14 residues pruned to eliminate duplicates Z: 15 10.411 1.946 0.132 0.414 0.857 0.786 CB 1.612 15 residues pruned to eliminate duplicates Z: 9 12.971 1.873 0.310 0.903 1.000 1.000 CA 1.332 9 residues pruned to eliminate duplicates Z: 15 14.427 1.845 0.534 0.775 0.929 0.500 CB 1.151 14 residues pruned to eliminate duplicates Z: 6 9.184 1.786 0.298 0.678 1.000 0.800 N 1.504 7 residues pruned to eliminate duplicates Z: 9 4.130 1.566 0.007 0.386 1.000 0.500 CB 1.045 Z: 8 7.207 1.587 0.612 0.492 0.857 0.429 N 1.253 Z: 8 9.534 1.739 0.707 0.793 0.857 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 15 10.373 1.750 0.429 0.859 1.000 0.786 CB 0.816 15 residues pruned to eliminate duplicates Z: 16 14.827 1.661 0.440 0.820 0.933 0.667 N 1.299 21 residues pruned to eliminate duplicates Z: 6 3.625 1.659 0.205 0.387 0.800 0.600 CB 1.143 Z: 7 4.323 1.525 0.356 0.377 0.833 0.333 CB 1.169 Z: 7 10.561 1.904 0.490 0.851 0.833 0.333 CA 1.350 7 residues pruned to eliminate duplicates Z: 8 2.318 1.467 0.334 0.574 0.714 0.429 O 0.584 Z: 17 15.151 1.650 0.547 0.813 0.812 0.750 CA 1.391 18 residues pruned to eliminate duplicates Z: 9 5.946 1.571 0.829 0.342 0.625 0.250 CA 1.390 Z: 12 12.003 1.811 0.336 0.796 0.818 0.545 CB 1.411 12 residues pruned to eliminate duplicates Z: 25 7.764 1.796 0.229 0.319 0.750 0.583 CB 1.170 25 residues pruned to eliminate duplicates Z: 7 8.997 1.809 0.784 0.542 0.833 0.833 CB 1.311 Z: 6 8.058 1.906 0.584 0.648 0.800 0.800 CA 1.300 8 residues pruned to eliminate duplicates Z: 8 4.059 1.321 0.902 0.248 0.857 0.286 CA 0.953 Z: 6 3.186 1.938 -0.163 0.537 0.600 0.600 CB 1.412 Z: 23 11.023 1.848 0.224 0.369 0.773 0.636 CB 1.548 18 residues pruned to eliminate duplicates Z: 11 9.148 1.803 0.400 0.448 0.900 0.800 CA 1.344 11 residues pruned to eliminate duplicates Z: 7 9.505 1.876 0.312 0.780 0.833 0.833 CB 1.478 7 residues pruned to eliminate duplicates Z: 6 2.845 1.428 0.017 0.747 1.000 0.400 CB 0.703 Z: 10 12.543 1.799 0.472 0.540 1.000 0.667 CB 1.518 10 residues pruned to eliminate duplicates Z: 12 10.884 1.749 0.432 0.655 0.818 0.636 N 1.387 12 residues pruned to eliminate duplicates Z: 6 2.912 1.382 0.507 0.338 1.000 0.600 CB 0.746 Z: 10 10.477 1.745 0.793 0.842 1.000 0.667 CB 0.832 Z: 10 7.424 1.706 0.385 0.837 0.778 0.778 CB 1.007 10 residues pruned to eliminate duplicates Z: 10 5.350 1.538 0.374 0.346 0.778 0.556 O 1.282 Z: 9 3.882 1.718 0.385 0.355 0.625 0.375 N 1.079 9 residues pruned to eliminate duplicates Z: 15 29.796 2.053 0.852 0.809 1.000 0.714 CB 1.599 15 residues pruned to eliminate duplicates Z: 18 16.978 1.871 0.483 0.498 1.000 0.647 CB 1.486 18 residues pruned to eliminate duplicates Z: 18 6.740 1.661 0.235 0.260 0.941 0.529 CB 1.113 52 residues pruned to eliminate duplicates Z: 10 10.053 1.929 0.334 0.535 0.889 0.889 CA 1.416 9 residues pruned to eliminate duplicates Z: 6 4.348 1.840 0.320 0.435 0.800 0.600 CB 1.071 Z: 8 4.958 1.445 0.560 0.513 0.857 0.571 O 0.958 Z: 8 5.279 1.431 0.259 0.443 1.000 0.571 O 1.174 4 residues pruned to eliminate duplicates Z: 6 5.468 1.548 0.625 0.613 1.000 1.000 CB 0.874 4 residues pruned to eliminate duplicates Z: 10 17.740 2.043 0.782 0.732 0.889 0.667 CA 1.484 10 residues pruned to eliminate duplicates Z: 7 2.336 1.304 0.413 0.274 0.833 0.333 CB 0.803 Z: 9 10.561 1.614 0.573 0.560 1.000 0.875 CA 1.388 Z: 18 10.511 1.731 0.569 0.399 0.882 0.529 CB 1.184 18 residues pruned to eliminate duplicates Z: 6 2.995 1.670 1.328 0.840 1.000 0.800 CB 0.257 Z: 6 2.529 1.680 0.122 0.803 1.000 0.800 CB 0.461 Z: 16 15.551 1.876 0.366 0.552 1.000 0.867 CB 1.490 16 residues pruned to eliminate duplicates Z: 10 3.801 1.603 0.138 0.487 1.000 0.444 CB 0.704 Z: 10 4.133 1.370 0.374 0.343 0.778 0.444 CA 1.116 5 residues pruned to eliminate duplicates Z: 9 9.876 1.763 0.744 0.606 0.875 0.500 CB 1.173 9 residues pruned to eliminate duplicates Z: 16 9.026 1.800 0.310 0.262 0.933 0.533 CA 1.389 Z: 10 7.866 1.511 0.347 0.837 0.889 0.889 CB 1.084 10 residues pruned to eliminate duplicates Z: 10 10.921 1.515 0.529 0.763 1.000 0.667 N 1.244 10 residues pruned to eliminate duplicates Z: 7 8.817 1.393 0.872 0.868 1.000 0.833 CB 1.009 7 1.832 1.461 0.236 0.236 0.667 0.333 CB 0.844 ? Z: 7 6.023 1.791 0.219 0.778 1.000 0.833 CB 0.881 7 residues pruned to eliminate duplicates Z: 6 2.876 1.173 0.765 0.607 0.600 0.400 CA 0.936 Z: 9 5.520 1.496 0.918 0.426 0.750 0.750 N 0.979 9 residues pruned to eliminate duplicates Z: 7 2.800 1.304 0.609 0.384 0.667 0.500 O 0.924 Z: 12 5.597 1.677 0.352 0.410 0.727 0.636 CB 1.125 5 residues pruned to eliminate duplicates Z: 6 3.984 1.492 0.381 0.598 0.800 0.600 CB 0.985 Z: 9 10.873 1.761 0.571 0.840 0.875 0.875 CB 1.185 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 18.561 1.911 0.616 0.582 0.938 0.438 CA 1.482 15 residues pruned to eliminate duplicates Z: 17 25.385 1.937 0.824 0.753 1.000 0.625 CA 1.433 17 residues pruned to eliminate duplicates Z: 23 26.990 2.013 0.694 0.655 0.909 0.636 N 1.606 24 residues pruned to eliminate duplicates Z: 15 23.862 2.076 0.558 0.779 1.000 0.714 CA 1.541 15 residues pruned to eliminate duplicates Z: 17 24.989 1.994 0.801 0.721 0.938 0.750 CA 1.519 17 residues pruned to eliminate duplicates Z: 27 12.756 1.724 0.704 0.349 0.769 0.423 N 1.303 27 residues pruned to eliminate duplicates Z: 24 25.425 2.012 0.645 0.608 0.913 0.652 CB 1.583 24 residues pruned to eliminate duplicates Z: 24 26.630 2.008 0.621 0.639 0.957 0.609 CB 1.565 24 residues pruned to eliminate duplicates Z: 14 23.684 2.066 0.540 0.819 0.923 0.692 CB 1.695 14 residues pruned to eliminate duplicates Z: 16 26.230 2.087 0.803 0.689 0.933 0.600 CA 1.622 16 residues pruned to eliminate duplicates Z: 19 23.738 2.008 0.697 0.672 0.944 0.611 CA 1.483 19 residues pruned to eliminate duplicates Z: 17 22.526 2.035 0.515 0.738 0.938 0.750 CA 1.574 17 residues pruned to eliminate duplicates Z: 23 29.074 2.074 0.901 0.676 0.818 0.682 CB 1.634 26 residues pruned to eliminate duplicates Z: 17 26.083 1.953 0.765 0.829 0.938 0.688 CB 1.518 15 residues pruned to eliminate duplicates Z: 16 28.864 2.024 0.774 0.831 1.000 0.600 N 1.560 16 residues pruned to eliminate duplicates Z: 13 7.603 1.652 0.174 0.790 1.000 0.750 CB 0.878 12 residues pruned to eliminate duplicates Z: 9 6.624 1.826 0.408 0.788 1.000 0.625 CB 0.707 9 residues pruned to eliminate duplicates Z: 12 7.452 1.721 0.389 0.569 1.000 0.364 CB 0.880 12 residues pruned to eliminate duplicates Z: 10 9.090 1.674 0.367 0.852 1.000 0.889 CB 0.980 10 residues pruned to eliminate duplicates Z: 7 7.196 1.916 0.254 0.877 1.000 0.833 CB 0.888 7 residues pruned to eliminate duplicates Z: 9 7.555 1.885 0.510 0.678 0.875 0.750 CB 0.910 9 residues pruned to eliminate duplicates Z: 11 9.591 1.767 0.686 0.765 0.900 0.600 CB 0.894 12 residues pruned to eliminate duplicates Z: 9 9.967 1.813 0.307 0.853 1.000 0.875 CB 1.099 9 residues pruned to eliminate duplicates Z: 9 5.791 1.675 -0.010 0.732 1.000 0.500 CB 1.002 6 residues pruned to eliminate duplicates Z: 10 9.388 1.770 0.474 0.806 0.889 0.556 CB 1.034 10 residues pruned to eliminate duplicates Z: 11 10.725 1.748 0.506 0.841 1.000 0.700 CB 0.961 11 residues pruned to eliminate duplicates Z: 7 9.349 1.890 0.447 0.731 1.000 0.000 CB 1.134 7 residues pruned to eliminate duplicates Z: 8 3.842 1.828 0.198 0.442 1.000 0.286 CB 0.704 8 residues pruned to eliminate duplicates Z: 15 10.157 1.924 0.276 0.722 0.929 0.571 CB 0.975 15 residues pruned to eliminate duplicates Z: 12 14.202 1.898 0.536 0.738 0.909 0.636 CB 1.306 12 residues pruned to eliminate duplicates Z: 11 12.032 1.902 0.363 0.706 0.900 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 14 13.282 1.912 0.536 0.676 0.846 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 11 14.616 1.930 0.501 0.810 1.000 0.700 CB 1.217 11 residues pruned to eliminate duplicates Z: 13 12.961 1.925 0.333 0.749 0.833 0.667 N 1.401 13 residues pruned to eliminate duplicates Z: 15 12.265 1.924 0.415 0.710 0.929 0.714 CB 1.072 15 residues pruned to eliminate duplicates Z: 13 9.402 1.860 0.329 0.761 0.917 0.583 CB 0.950 13 residues pruned to eliminate duplicates Z: 12 16.697 2.016 0.437 0.835 1.000 0.727 CB 1.302 12 residues pruned to eliminate duplicates Z: 19 11.172 1.786 0.560 0.714 0.944 0.833 CB 0.824 19 residues pruned to eliminate duplicates Z: 6 5.498 1.381 0.956 0.529 0.800 0.600 N 1.106 6 residues pruned to eliminate duplicates Z: 6 8.704 1.782 1.102 0.522 1.000 0.200 CB 1.016 7 residues pruned to eliminate duplicates Z: 9 8.786 1.615 0.518 0.678 0.875 0.625 CB 1.230 7 residues pruned to eliminate duplicates Z: 8 4.885 1.574 0.304 0.722 1.000 0.857 CB 0.736 8 residues pruned to eliminate duplicates Z: 24 13.348 1.735 0.371 0.501 0.913 0.696 CB 1.281 24 residues pruned to eliminate duplicates Z: 20 16.283 1.885 0.431 0.502 0.947 0.737 CB 1.458 21 residues pruned to eliminate duplicates Z: 10 7.929 1.529 0.560 0.742 0.889 0.778 CB 1.003 10 residues pruned to eliminate duplicates Z: 18 12.957 1.883 0.328 0.455 0.882 0.765 CB 1.491 18 residues pruned to eliminate duplicates Z: 15 16.238 1.922 0.422 0.541 1.000 0.714 CB 1.525 15 residues pruned to eliminate duplicates Z: 19 11.954 1.821 0.284 0.434 1.000 0.667 CB 1.290 19 residues pruned to eliminate duplicates Z: 19 15.545 1.826 0.529 0.448 0.944 0.722 CB 1.465 19 residues pruned to eliminate duplicates Z: 22 14.324 1.836 0.400 0.439 0.905 0.667 CB 1.431 22 residues pruned to eliminate duplicates Z: 15 15.890 1.922 0.456 0.562 0.929 0.786 CB 1.539 15 residues pruned to eliminate duplicates Z: 21 14.797 1.758 0.460 0.554 0.950 0.700 CB 1.287 21 residues pruned to eliminate duplicates Z: 21 11.375 1.768 0.382 0.345 0.900 0.600 CB 1.368 21 residues pruned to eliminate duplicates Z: 16 18.258 1.895 0.533 0.538 1.000 0.800 CB 1.564 16 residues pruned to eliminate duplicates Z: 18 15.424 1.890 0.280 0.509 1.000 0.706 CB 1.532 18 residues pruned to eliminate duplicates Z: 23 14.419 1.752 0.368 0.439 0.955 0.455 N 1.431 23 residues pruned to eliminate duplicates Z: 23 16.454 1.810 0.316 0.498 1.000 0.682 CB 1.475 23 residues pruned to eliminate duplicates Z: 6 3.062 1.663 0.065 0.481 0.800 0.600 N 0.985 8 residues pruned to eliminate duplicates Z: 6 4.498 1.744 0.164 0.521 0.800 0.400 N 1.213 6 residues pruned to eliminate duplicates Z: 6 4.135 1.415 0.290 0.629 0.800 0.200 CA 1.122 4 residues pruned to eliminate duplicates Z: 18 15.143 1.624 0.588 0.748 0.941 0.647 N 1.213 18 residues pruned to eliminate duplicates Z: 6 7.080 1.719 1.104 0.477 0.800 0.400 N 1.121 6 residues pruned to eliminate duplicates Z: 11 5.331 1.762 0.113 0.229 0.800 0.300 CB 1.474 12 residues pruned to eliminate duplicates Z: 6 4.150 1.378 0.239 0.611 1.000 0.800 O 0.978 Z: 6 2.548 1.385 0.403 0.365 0.600 0.000 O 1.130 6 residues pruned to eliminate duplicates Z: 19 9.241 1.860 0.119 0.363 0.833 0.556 CB 1.456 16 residues pruned to eliminate duplicates Z: 6 4.091 1.658 0.173 0.429 0.800 0.400 O 1.267 7 residues pruned to eliminate duplicates Z: 17 8.310 1.962 0.167 0.309 0.812 0.500 N 1.381 26 residues pruned to eliminate duplicates Z: 6 2.023 1.641 0.406 0.299 0.400 0.000 N 1.226 Z: 9 9.650 1.846 0.300 0.586 1.000 0.750 CB 1.309 9 residues pruned to eliminate duplicates Z: 13 8.182 1.708 0.443 0.506 0.833 0.667 CB 1.144 6 residues pruned to eliminate duplicates Z: 7 5.054 1.643 0.125 0.506 0.833 0.500 CA 1.332 7 residues pruned to eliminate duplicates Z: 9 6.414 1.906 0.028 0.413 1.000 0.375 CB 1.267 9 residues pruned to eliminate duplicates Z: 14 15.242 2.059 0.379 0.509 1.000 0.692 CB 1.476 14 residues pruned to eliminate duplicates Z: 15 15.740 2.023 0.414 0.521 1.000 0.714 CB 1.441 16 residues pruned to eliminate duplicates Z: 16 13.945 2.018 0.379 0.458 0.933 0.667 CB 1.446 16 residues pruned to eliminate duplicates Z: 16 13.156 1.969 0.294 0.481 0.933 0.533 CB 1.456 16 residues pruned to eliminate duplicates Z: 15 14.510 2.068 0.288 0.518 0.929 0.643 CB 1.540 15 residues pruned to eliminate duplicates Z: 21 13.540 1.965 0.316 0.508 0.850 0.700 CB 1.367 21 residues pruned to eliminate duplicates Z: 23 13.057 1.908 0.233 0.461 0.909 0.636 CB 1.354 23 residues pruned to eliminate duplicates Z: 15 15.608 2.047 0.445 0.496 0.929 0.500 CB 1.526 15 residues pruned to eliminate duplicates Z: 15 15.446 2.069 0.372 0.494 0.929 0.643 CB 1.576 15 residues pruned to eliminate duplicates Z: 15 15.781 2.084 0.340 0.506 0.929 0.643 CB 1.618 15 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 9 D: 6 E: 27 F: 12 G: 41 H: 13 I: 21 CC for partial structure against native data = 25.56 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.492, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.575, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.649, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.653, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.659, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.659, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.658, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1035 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 11.417 1.975 0.342 0.873 1.000 0.857 CB 0.838 B: 9 7.741 1.818 0.661 0.487 0.750 0.625 CA 1.224 C: 12 15.371 1.904 0.399 0.784 1.000 0.636 CB 1.354 12 residues pruned to eliminate duplicates D: 16 14.624 1.845 0.298 0.832 0.867 0.800 CB 1.365 E: 7 10.181 1.989 0.979 0.568 0.667 0.667 N 1.483 7 residues pruned to eliminate duplicates F: 6 6.731 1.690 0.383 0.789 0.800 0.800 CA 1.249 G: 29 14.530 1.779 0.392 0.456 0.786 0.464 CB 1.477 7 residues pruned to eliminate duplicates H: 17 20.565 1.843 0.618 0.782 0.938 0.688 N 1.434 I: 15 12.571 1.765 0.407 0.503 0.929 0.571 O 1.453 14 residues pruned to eliminate duplicates J: 16 19.373 1.959 0.367 0.823 1.000 0.800 CA 1.412 17 residues pruned to eliminate duplicates K: 14 22.761 1.911 0.477 0.923 1.000 0.846 CA 1.572 14 residues pruned to eliminate duplicates L: 13 15.283 2.009 0.489 0.826 1.000 0.667 CB 1.112 15 residues pruned to eliminate duplicates M: 13 11.211 1.979 0.239 0.805 0.917 0.667 CB 1.104 13 residues pruned to eliminate duplicates N: 11 22.395 1.987 0.716 0.795 1.000 0.700 CB 1.604 11 residues pruned to eliminate duplicates O: 15 8.309 1.727 0.622 0.296 0.857 0.500 CB 1.162 9 residues pruned to eliminate duplicates P: 16 23.945 1.981 0.594 0.814 1.000 0.867 CA 1.491 16 residues pruned to eliminate duplicates Q: 8 9.486 1.832 1.005 0.599 0.857 0.571 N 1.036 R: 9 12.035 1.869 0.510 0.756 0.875 0.750 CB 1.372 S: 16 18.111 1.958 0.375 0.756 1.000 0.800 CA 1.383 16 residues pruned to eliminate duplicates T: 16 9.816 1.836 0.438 0.381 0.800 0.400 CB 1.362 U: 8 13.325 1.767 1.147 0.732 1.000 0.714 CB 1.078 V: 6 2.751 1.493 0.057 0.515 0.800 0.400 CA 0.960 6 residues pruned to eliminate duplicates W: 14 18.723 2.020 0.511 0.608 1.000 0.692 CB 1.535 15 residues pruned to eliminate duplicates X: 16 18.509 1.864 0.453 0.835 0.933 0.667 N 1.417 16 residues pruned to eliminate duplicates Y: 14 21.834 1.989 0.777 0.816 0.923 0.615 CB 1.411 14 residues pruned to eliminate duplicates Z: 16 18.363 1.933 0.502 0.748 0.933 0.600 CB 1.402 16 residues pruned to eliminate duplicates Z: 7 3.517 1.760 0.373 0.551 0.667 0.500 CB 0.847 Z: 10 17.744 1.819 0.667 0.898 0.889 0.556 CA 1.569 10 residues pruned to eliminate duplicates Z: 8 8.664 1.884 0.591 0.627 0.714 0.714 N 1.357 12 residues pruned to eliminate duplicates Z: 15 24.936 1.972 0.650 0.852 1.000 0.857 N 1.515 16 residues pruned to eliminate duplicates Z: 10 11.957 1.766 0.569 0.810 0.889 0.667 CB 1.236 10 residues pruned to eliminate duplicates Z: 9 9.310 1.935 0.198 0.746 0.875 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 8 8.778 1.725 0.796 0.738 0.857 0.571 CB 1.010 Z: 16 27.476 1.941 0.894 0.822 1.000 0.733 N 1.459 15 residues pruned to eliminate duplicates Z: 10 6.184 1.615 0.486 0.728 0.667 0.667 N 1.050 10 residues pruned to eliminate duplicates Z: 17 9.424 1.778 0.200 0.454 0.812 0.562 CB 1.426 11 residues pruned to eliminate duplicates Z: 8 14.889 1.943 0.454 0.788 1.000 0.857 CA 1.546 6 1.725 1.437 0.531 0.487 0.600 0.600 CB 0.592 ? Z: 10 10.611 1.880 0.132 0.888 0.889 0.889 CB 1.346 10 residues pruned to eliminate duplicates Z: 8 9.055 1.679 0.605 0.673 1.000 0.286 CB 1.083 8 residues pruned to eliminate duplicates Z: 9 6.712 1.631 0.757 0.798 1.000 0.625 CB 0.638 9 residues pruned to eliminate duplicates Z: 6 8.042 1.646 0.432 0.676 1.000 0.600 CB 1.298 Z: 14 16.408 2.017 0.686 0.811 1.000 0.615 CB 1.021 13 residues pruned to eliminate duplicates Z: 10 6.223 1.425 0.560 0.714 0.889 0.667 CB 0.865 6 residues pruned to eliminate duplicates Z: 13 24.693 1.947 0.597 0.914 1.000 1.000 CB 1.621 13 residues pruned to eliminate duplicates Z: 16 6.745 1.736 0.241 0.379 0.733 0.533 N 1.254 16 residues pruned to eliminate duplicates Z: 18 15.090 1.704 0.368 0.868 1.000 0.706 N 1.148 18 residues pruned to eliminate duplicates Z: 7 4.434 1.692 0.043 0.659 1.000 0.667 CB 0.885 Z: 6 4.676 1.831 0.036 0.585 1.000 0.600 CB 1.016 Z: 6 8.638 1.950 0.371 0.658 0.800 0.800 CB 1.559 Z: 6 5.231 1.577 -0.038 0.766 1.000 0.600 CB 1.218 Z: 10 12.410 1.577 0.799 0.822 1.000 0.556 CB 1.103 10 residues pruned to eliminate duplicates Z: 8 5.080 1.630 0.287 0.870 1.000 0.857 CB 0.668 8 residues pruned to eliminate duplicates Z: 7 2.206 1.450 0.304 0.248 0.667 0.500 CB 0.955 Z: 6 4.104 1.685 -0.015 0.591 0.800 0.800 CB 1.268 Z: 8 8.776 1.882 0.597 0.484 0.857 0.714 N 1.309 Z: 12 12.298 1.678 0.689 0.685 0.818 0.636 N 1.350 12 residues pruned to eliminate duplicates Z: 6 5.476 1.556 0.635 0.502 1.000 0.600 CB 0.961 Z: 18 19.056 1.761 0.568 0.819 0.941 0.529 CB 1.348 17 residues pruned to eliminate duplicates 8 1.351 1.100 1.003 0.243 0.571 0.429 N 0.545 ? Z: 6 5.494 1.756 0.293 0.362 1.000 0.400 CA 1.255 Z: 12 18.831 1.940 0.416 0.800 1.000 0.636 CA 1.590 20 residues pruned to eliminate duplicates Z: 12 6.567 1.721 0.385 0.539 0.727 0.636 CB 1.099 12 residues pruned to eliminate duplicates Z: 11 7.815 1.772 0.425 0.402 0.800 0.500 CB 1.357 10 residues pruned to eliminate duplicates Z: 7 8.876 1.605 0.288 0.863 1.000 0.833 CA 1.287 6 residues pruned to eliminate duplicates Z: 15 14.722 1.904 0.350 0.577 0.929 0.643 CA 1.531 15 residues pruned to eliminate duplicates Z: 9 8.257 1.534 0.686 0.811 1.000 0.625 CB 0.861 9 residues pruned to eliminate duplicates Z: 11 4.287 1.743 0.184 0.420 0.800 0.600 CB 0.894 11 residues pruned to eliminate duplicates Z: 28 14.970 1.774 0.421 0.422 0.889 0.556 N 1.395 28 residues pruned to eliminate duplicates Z: 6 2.337 1.489 0.294 0.300 0.800 0.400 N 0.848 Z: 12 12.316 1.768 0.411 0.816 1.000 0.727 CB 1.131 12 residues pruned to eliminate duplicates Z: 8 5.059 1.659 0.493 0.402 0.714 0.714 CB 1.199 Z: 11 7.319 1.895 0.468 0.190 0.800 0.400 N 1.508 11 residues pruned to eliminate duplicates Z: 14 16.646 1.932 0.486 0.603 1.000 0.615 CB 1.458 14 residues pruned to eliminate duplicates 8 1.241 1.340 0.785 0.210 0.429 0.286 CB 0.644 ? Z: 6 2.392 1.470 0.258 0.300 0.600 0.400 N 1.206 Z: 14 3.694 1.371 0.162 0.304 0.769 0.538 CA 1.040 6 residues pruned to eliminate duplicates Z: 8 4.088 1.357 0.459 0.556 0.857 0.571 N 0.862 6 residues pruned to eliminate duplicates Z: 8 6.297 1.789 0.171 0.822 0.857 0.714 N 1.002 8 residues pruned to eliminate duplicates Z: 9 5.582 1.505 0.326 0.529 1.000 0.625 C 0.961 7 1.444 1.485 0.008 0.275 0.500 0.333 N 1.017 ? Z: 7 5.124 1.520 0.409 0.565 0.833 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 21 13.114 1.763 0.183 0.543 0.900 0.450 O 1.497 21 residues pruned to eliminate duplicates Z: 9 8.487 1.614 0.626 0.809 0.875 0.750 N 0.998 9 residues pruned to eliminate duplicates Z: 7 8.947 1.709 0.837 0.612 1.000 0.667 N 1.046 7 residues pruned to eliminate duplicates Z: 10 4.291 1.612 0.338 0.741 0.778 0.667 CB 0.687 7 residues pruned to eliminate duplicates 6 0.876 1.235 -0.239 0.372 0.600 0.400 O 0.797 ? Z: 6 4.279 1.579 0.035 0.646 1.000 0.600 CB 1.021 Z: 9 8.685 1.714 0.261 0.641 1.000 0.875 CA 1.245 8 residues pruned to eliminate duplicates Z: 7 3.975 1.629 0.288 0.624 0.833 0.333 CB 0.825 7 residues pruned to eliminate duplicates Z: 8 2.112 1.219 0.117 0.351 0.714 0.286 O 0.965 Z: 7 9.273 1.774 0.423 0.710 0.833 0.667 N 1.487 6 residues pruned to eliminate duplicates Z: 9 2.842 1.400 0.262 0.377 0.750 0.625 CB 0.864 Z: 6 4.044 1.803 0.433 0.295 0.800 0.800 CB 1.100 6 residues pruned to eliminate duplicates Z: 6 2.971 1.263 0.131 0.774 0.800 0.400 N 0.913 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.047 1.753 0.366 0.420 1.000 0.800 CB 0.822 6 residues pruned to eliminate duplicates Z: 8 10.243 1.886 0.741 0.547 0.857 0.571 CB 1.314 10 residues pruned to eliminate duplicates Z: 6 4.553 1.480 0.576 0.464 1.000 0.800 N 0.905 6 residues pruned to eliminate duplicates Z: 8 6.053 1.910 0.470 0.459 0.714 0.571 N 1.190 8 residues pruned to eliminate duplicates Z: 6 5.728 1.985 0.377 0.529 0.800 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 14 13.665 2.011 0.554 0.821 0.923 0.769 CB 0.995 14 residues pruned to eliminate duplicates Z: 8 4.342 1.977 0.226 0.519 0.857 0.571 CB 0.776 8 residues pruned to eliminate duplicates Z: 15 12.157 1.930 0.150 0.811 1.000 0.786 CB 1.117 15 residues pruned to eliminate duplicates Z: 12 11.025 1.947 0.206 0.713 1.000 0.818 CB 1.167 12 residues pruned to eliminate duplicates Z: 11 12.300 1.996 0.223 0.885 1.000 0.800 CB 1.150 11 residues pruned to eliminate duplicates Z: 12 16.076 1.928 0.586 0.776 0.909 0.636 N 1.367 12 residues pruned to eliminate duplicates Z: 14 15.066 1.881 0.714 0.725 0.923 0.769 CB 1.146 12 residues pruned to eliminate duplicates Z: 14 13.243 1.935 0.635 0.729 0.846 0.692 CB 1.116 15 residues pruned to eliminate duplicates Z: 14 18.457 2.032 0.548 0.830 1.000 0.615 CB 1.223 15 residues pruned to eliminate duplicates Z: 15 14.880 2.000 0.485 0.868 1.000 0.714 CB 0.979 15 residues pruned to eliminate duplicates Z: 14 16.928 1.965 0.538 0.774 0.923 0.692 CB 1.321 12 residues pruned to eliminate duplicates Z: 9 3.917 1.401 0.835 0.368 0.750 0.375 N 0.828 9 residues pruned to eliminate duplicates Z: 8 9.664 1.915 0.665 0.469 0.857 0.286 N 1.380 8 residues pruned to eliminate duplicates Z: 16 24.847 1.947 0.750 0.742 1.000 0.600 CA 1.517 17 residues pruned to eliminate duplicates Z: 15 26.024 2.032 0.704 0.721 1.000 0.571 CA 1.645 15 residues pruned to eliminate duplicates Z: 15 22.364 2.043 0.483 0.769 1.000 0.786 CA 1.555 15 residues pruned to eliminate duplicates Z: 15 23.081 2.038 0.558 0.717 1.000 0.500 CA 1.597 15 residues pruned to eliminate duplicates Z: 17 18.620 1.876 0.452 0.783 0.938 0.750 N 1.421 17 residues pruned to eliminate duplicates Z: 15 22.616 1.927 0.574 0.741 1.000 0.714 CB 1.606 15 residues pruned to eliminate duplicates Z: 18 23.926 1.904 0.766 0.675 1.000 0.706 CB 1.469 16 residues pruned to eliminate duplicates Z: 13 31.241 2.093 0.841 0.839 1.000 0.667 CA 1.748 14 residues pruned to eliminate duplicates Z: 15 24.873 1.965 0.639 0.884 0.929 0.786 CA 1.606 15 residues pruned to eliminate duplicates Z: 15 26.848 2.065 0.770 0.811 0.929 0.714 CA 1.612 14 residues pruned to eliminate duplicates Z: 16 22.219 1.985 0.590 0.826 0.933 0.933 CA 1.469 16 residues pruned to eliminate duplicates Z: 14 28.293 2.109 0.698 0.817 1.000 0.769 CA 1.665 17 residues pruned to eliminate duplicates Z: 16 23.780 1.977 0.704 0.804 0.933 0.667 CA 1.498 16 residues pruned to eliminate duplicates Z: 17 21.589 1.931 0.666 0.625 0.938 0.750 N 1.590 17 residues pruned to eliminate duplicates Z: 24 18.525 1.856 0.725 0.543 0.826 0.522 CB 1.401 30 residues pruned to eliminate duplicates Z: 15 22.939 1.916 0.919 0.854 0.929 0.857 N 1.326 15 residues pruned to eliminate duplicates Z: 10 9.819 1.776 0.511 0.675 0.889 0.667 CB 1.169 8 residues pruned to eliminate duplicates Z: 8 7.162 1.667 0.343 0.855 1.000 0.571 CB 0.892 10 residues pruned to eliminate duplicates Z: 10 6.740 1.730 0.268 0.786 1.000 0.667 CB 0.796 7 residues pruned to eliminate duplicates Z: 6 9.080 1.809 0.476 0.859 1.000 0.800 CB 1.119 6 residues pruned to eliminate duplicates Z: 7 7.903 1.851 0.624 0.708 0.833 0.500 CB 1.067 7 residues pruned to eliminate duplicates Z: 10 5.628 1.526 0.376 0.558 0.889 0.667 CB 0.950 10 residues pruned to eliminate duplicates Z: 7 7.382 1.581 0.503 0.798 0.833 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 8 9.974 1.515 1.135 0.846 0.857 0.714 CB 1.010 12 residues pruned to eliminate duplicates Z: 9 11.043 1.728 0.594 0.804 1.000 0.750 CB 1.087 8 residues pruned to eliminate duplicates Z: 10 8.964 1.639 0.464 0.807 0.889 0.444 CB 1.072 9 residues pruned to eliminate duplicates Z: 8 9.108 1.775 0.287 0.771 0.857 0.714 N 1.383 10 residues pruned to eliminate duplicates Z: 11 7.943 1.428 0.657 0.637 1.000 0.300 CB 0.934 9 residues pruned to eliminate duplicates Z: 7 11.906 1.931 0.346 0.743 1.000 0.833 CB 1.504 9 residues pruned to eliminate duplicates Z: 7 10.161 1.867 0.246 0.711 1.000 0.833 O 1.472 7 residues pruned to eliminate duplicates Z: 15 14.834 1.937 0.333 0.544 0.929 0.786 CB 1.584 15 residues pruned to eliminate duplicates Z: 31 15.806 1.837 0.256 0.460 0.900 0.467 CB 1.448 31 residues pruned to eliminate duplicates Z: 18 13.141 1.863 0.321 0.514 0.882 0.647 CB 1.447 18 residues pruned to eliminate duplicates Z: 14 15.844 1.920 0.373 0.531 1.000 0.615 CB 1.617 14 residues pruned to eliminate duplicates Z: 21 15.914 1.874 0.361 0.521 0.900 0.600 CB 1.518 21 residues pruned to eliminate duplicates Z: 18 15.384 1.879 0.383 0.541 0.941 0.706 CB 1.465 18 residues pruned to eliminate duplicates Z: 17 12.475 1.865 0.272 0.467 0.938 0.562 CB 1.451 17 residues pruned to eliminate duplicates Z: 34 15.799 1.855 0.301 0.413 0.848 0.485 CB 1.471 34 residues pruned to eliminate duplicates Z: 8 10.992 1.976 0.483 0.672 0.857 0.571 CB 1.411 8 residues pruned to eliminate duplicates Z: 32 15.977 1.814 0.321 0.467 0.839 0.613 N 1.476 32 residues pruned to eliminate duplicates Z: 14 11.858 1.939 0.214 0.545 0.846 0.538 CB 1.581 14 residues pruned to eliminate duplicates Z: 25 13.524 1.771 0.279 0.471 0.917 0.542 CB 1.370 25 residues pruned to eliminate duplicates Z: 24 15.365 1.859 0.362 0.490 0.826 0.522 CB 1.548 24 residues pruned to eliminate duplicates Z: 23 14.319 1.825 0.319 0.532 0.864 0.545 CB 1.422 23 residues pruned to eliminate duplicates Z: 26 14.149 1.840 0.451 0.492 0.720 0.360 N 1.484 26 residues pruned to eliminate duplicates Z: 30 14.350 1.793 0.397 0.412 0.862 0.379 N 1.354 30 residues pruned to eliminate duplicates Z: 14 6.535 1.806 0.314 0.256 0.846 0.385 N 1.194 14 residues pruned to eliminate duplicates Z: 20 9.280 1.806 0.217 0.495 0.684 0.474 N 1.422 20 residues pruned to eliminate duplicates Z: 18 12.811 1.908 0.283 0.505 0.824 0.353 CB 1.535 18 residues pruned to eliminate duplicates Z: 22 7.270 1.673 0.213 0.273 0.714 0.381 CB 1.416 22 residues pruned to eliminate duplicates Z: 32 16.190 1.829 0.318 0.410 0.903 0.516 N 1.468 32 residues pruned to eliminate duplicates Z: 21 10.509 1.757 0.381 0.319 0.900 0.550 N 1.313 21 residues pruned to eliminate duplicates Z: 33 19.324 1.861 0.365 0.419 0.938 0.625 N 1.560 33 residues pruned to eliminate duplicates Z: 16 4.805 1.857 0.276 0.274 0.467 0.333 CB 1.450 16 residues pruned to eliminate duplicates Z: 32 20.721 1.878 0.428 0.498 0.903 0.613 N 1.540 32 residues pruned to eliminate duplicates Z: 16 15.086 1.842 0.304 0.594 0.933 0.467 N 1.588 16 residues pruned to eliminate duplicates Z: 36 22.052 1.851 0.418 0.477 0.943 0.629 CB 1.541 36 residues pruned to eliminate duplicates Z: 23 18.103 1.832 0.549 0.476 1.000 0.455 CB 1.394 23 residues pruned to eliminate duplicates Z: 15 16.599 1.896 0.595 0.546 0.929 0.429 N 1.511 15 residues pruned to eliminate duplicates Z: 39 21.052 1.851 0.477 0.497 0.921 0.579 N 1.360 39 residues pruned to eliminate duplicates Z: 24 9.686 1.802 0.550 0.382 0.739 0.391 N 1.109 24 residues pruned to eliminate duplicates Z: 11 9.636 1.806 0.314 0.647 0.900 0.500 CB 1.244 11 residues pruned to eliminate duplicates Z: 18 9.307 1.760 0.297 0.503 0.824 0.412 CB 1.197 16 residues pruned to eliminate duplicates Z: 17 24.105 1.866 0.601 0.791 1.000 0.500 N 1.562 17 residues pruned to eliminate duplicates Z: 13 9.030 1.657 0.437 0.657 0.917 0.583 N 1.032 13 residues pruned to eliminate duplicates Z: 20 8.304 1.709 0.379 0.339 0.737 0.421 N 1.307 20 residues pruned to eliminate duplicates Z: 13 8.813 1.909 0.113 0.380 0.917 0.500 CB 1.485 13 residues pruned to eliminate duplicates Z: 7 6.750 2.007 0.062 0.604 0.833 0.667 CB 1.406 7 residues pruned to eliminate duplicates Z: 13 7.245 1.830 0.192 0.299 0.833 0.500 CB 1.440 13 residues pruned to eliminate duplicates Z: 19 7.995 1.672 0.220 0.402 0.778 0.444 CB 1.317 15 residues pruned to eliminate duplicates Z: 9 15.450 1.976 0.566 0.724 1.000 0.375 CB 1.442 Z: 8 11.104 1.788 0.484 0.823 1.000 0.571 N 1.196 8 residues pruned to eliminate duplicates Z: 15 12.059 1.947 0.372 0.468 0.857 0.500 CB 1.455 24 residues pruned to eliminate duplicates Z: 14 14.947 2.011 0.430 0.601 0.923 0.769 CB 1.418 14 residues pruned to eliminate duplicates Z: 17 14.350 1.905 0.400 0.491 0.938 0.750 CB 1.448 14 residues pruned to eliminate duplicates Z: 10 12.381 1.831 0.560 0.709 0.889 0.444 CB 1.345 Z: 9 11.313 2.098 0.264 0.593 0.875 0.750 CB 1.577 9 residues pruned to eliminate duplicates Z: 10 12.193 2.082 0.324 0.606 1.000 0.556 CB 1.334 10 residues pruned to eliminate duplicates Z: 6 6.181 1.575 0.215 0.652 1.000 1.000 C 1.253 5 residues pruned to eliminate duplicates Z: 7 6.468 1.687 0.507 0.462 0.833 0.500 CA 1.295 18 residues pruned to eliminate duplicates Z: 15 13.188 1.981 0.367 0.540 0.929 0.714 CB 1.348 15 residues pruned to eliminate duplicates Z: 15 14.655 1.952 0.521 0.540 0.929 0.571 CB 1.367 15 residues pruned to eliminate duplicates 136 residues left after pruning, divided into chains as follows: A: 12 B: 8 C: 16 D: 10 E: 50 F: 14 G: 26 CC for partial structure against native data = 22.12 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.481, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.573, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.652, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.654, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.652, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1061 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 214 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 17.396 1.800 0.663 0.553 0.941 0.529 CB 1.422 B: 12 12.667 1.972 0.673 0.699 0.818 0.455 CB 1.181 C: 15 27.801 2.059 0.814 0.831 1.000 0.643 N 1.495 D: 17 24.924 1.931 0.749 0.746 1.000 0.438 N 1.481 17 residues pruned to eliminate duplicates E: 17 20.506 1.920 0.710 0.783 0.938 0.625 CB 1.298 17 residues pruned to eliminate duplicates F: 8 10.926 1.919 0.569 0.812 0.857 0.714 CB 1.219 8 residues pruned to eliminate duplicates G: 6 8.049 2.007 0.424 0.666 0.800 0.800 CB 1.350 6 residues pruned to eliminate duplicates H: 7 12.374 1.940 0.523 0.853 1.000 0.833 CB 1.263 7 residues pruned to eliminate duplicates I: 15 12.676 1.655 0.805 0.684 1.000 0.500 CB 0.957 9 residues pruned to eliminate duplicates J: 6 5.834 1.424 0.528 0.824 1.000 0.800 CB 0.906 6 residues pruned to eliminate duplicates K: 17 18.776 1.895 0.853 0.763 0.812 0.500 N 1.302 17 residues pruned to eliminate duplicates L: 8 11.527 1.932 0.395 0.853 1.000 1.000 CB 1.195 8 residues pruned to eliminate duplicates M: 14 21.982 2.019 0.719 0.860 0.923 0.769 CA 1.400 14 residues pruned to eliminate duplicates N: 18 9.688 1.733 0.222 0.617 0.824 0.706 CB 1.206 O: 16 16.916 1.914 0.613 0.834 0.800 0.667 CB 1.325 18 residues pruned to eliminate duplicates P: 16 20.875 1.984 0.612 0.875 0.867 0.667 CB 1.414 15 residues pruned to eliminate duplicates Q: 18 16.448 1.847 0.281 0.765 1.000 0.706 CB 1.333 18 residues pruned to eliminate duplicates R: 13 6.735 1.458 0.704 0.482 0.750 0.417 O 1.062 S: 15 19.861 2.007 0.502 0.837 0.929 0.786 CB 1.418 16 residues pruned to eliminate duplicates T: 9 10.143 1.851 0.591 0.762 0.875 0.500 CB 1.103 9 residues pruned to eliminate duplicates U: 17 18.385 1.911 0.553 0.858 0.812 0.688 CB 1.403 16 residues pruned to eliminate duplicates V: 16 16.950 1.883 0.265 0.852 0.933 0.800 CB 1.456 16 residues pruned to eliminate duplicates W: 18 22.647 1.883 0.529 0.780 1.000 0.765 CA 1.490 16 residues pruned to eliminate duplicates X: 17 21.020 1.915 0.727 0.754 0.938 0.688 CA 1.351 18 residues pruned to eliminate duplicates Y: 7 9.248 1.863 0.258 0.817 1.000 0.833 CB 1.223 Z: 14 17.776 1.834 0.642 0.820 0.923 0.538 CB 1.344 15 residues pruned to eliminate duplicates Z: 13 8.902 1.927 0.196 0.398 0.917 0.583 CB 1.355 Z: 15 19.869 2.034 0.535 0.841 0.857 0.857 CB 1.479 15 residues pruned to eliminate duplicates Z: 16 20.468 1.944 0.617 0.832 0.933 0.600 CB 1.353 16 residues pruned to eliminate duplicates Z: 7 7.795 1.792 0.010 0.891 1.000 1.000 CA 1.264 6 residues pruned to eliminate duplicates Z: 7 6.354 1.937 0.334 0.550 0.667 0.500 CB 1.434 Z: 14 9.345 1.742 0.374 0.547 0.846 0.538 CB 1.222 Z: 15 23.980 2.021 0.803 0.809 0.929 0.571 CA 1.447 15 residues pruned to eliminate duplicates Z: 11 6.040 1.596 0.586 0.619 0.900 0.600 CB 0.750 Z: 14 22.785 1.910 0.859 0.863 1.000 0.769 CA 1.306 14 residues pruned to eliminate duplicates Z: 16 25.307 1.955 0.724 0.811 1.000 0.800 N 1.479 16 residues pruned to eliminate duplicates Z: 9 6.757 2.021 0.200 0.420 0.875 0.625 CB 1.224 9 residues pruned to eliminate duplicates Z: 6 7.191 1.771 0.768 0.494 1.000 1.000 CB 1.033 6 residues pruned to eliminate duplicates Z: 9 12.782 1.730 0.403 0.850 1.000 0.875 CB 1.379 8 residues pruned to eliminate duplicates Z: 8 3.822 1.680 -0.070 0.879 1.000 1.000 CB 0.670 8 residues pruned to eliminate duplicates Z: 17 16.089 1.770 0.343 0.888 1.000 0.750 CB 1.219 17 residues pruned to eliminate duplicates Z: 9 2.027 1.639 0.454 0.714 0.875 0.750 CB 0.283 Z: 17 17.777 1.884 0.564 0.715 0.875 0.562 CA 1.418 17 residues pruned to eliminate duplicates Z: 7 10.699 2.018 0.669 0.723 0.833 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 17 17.031 1.918 0.371 0.839 0.812 0.750 CA 1.488 17 residues pruned to eliminate duplicates Z: 8 8.723 1.693 0.658 0.612 0.857 0.429 N 1.233 8 residues pruned to eliminate duplicates Z: 11 3.995 1.519 0.309 0.366 0.800 0.500 CB 0.917 6 residues pruned to eliminate duplicates Z: 6 2.891 1.612 0.541 0.761 1.000 0.800 CB 0.413 Z: 9 8.802 1.654 0.867 0.430 0.875 0.500 CB 1.239 Z: 7 7.431 1.796 0.150 0.798 0.833 0.667 CB 1.358 Z: 9 6.079 1.701 0.535 0.380 0.875 0.625 N 1.069 Z: 12 7.200 1.730 0.638 0.384 0.727 0.727 CB 1.192 Z: 17 18.318 1.815 0.653 0.732 0.875 0.625 CB 1.416 17 residues pruned to eliminate duplicates Z: 6 4.286 1.892 -0.279 0.781 1.000 0.800 CB 1.098 6 residues pruned to eliminate duplicates Z: 6 7.204 1.933 0.630 0.711 0.800 0.200 CB 1.055 Z: 14 8.484 1.891 0.356 0.357 0.769 0.462 CB 1.392 14 residues pruned to eliminate duplicates Z: 7 3.911 1.631 0.525 0.710 0.667 0.667 CB 0.796 8 residues pruned to eliminate duplicates Z: 16 22.134 1.897 0.890 0.670 1.000 0.733 N 1.363 16 residues pruned to eliminate duplicates Z: 9 2.975 1.467 -0.009 0.323 1.000 0.375 CB 0.879 Z: 6 4.637 1.440 0.561 0.713 0.800 0.600 CA 0.951 Z: 12 8.826 1.859 0.215 0.769 1.000 0.636 CB 0.928 18 residues pruned to eliminate duplicates Z: 24 14.823 1.814 0.460 0.593 0.826 0.435 N 1.293 22 residues pruned to eliminate duplicates Z: 7 2.568 1.946 0.313 0.452 0.500 0.333 CB 0.862 7 residues pruned to eliminate duplicates Z: 8 4.584 1.851 0.301 0.737 0.429 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 10 7.474 1.737 0.768 0.556 1.000 0.667 CB 0.769 6 residues pruned to eliminate duplicates Z: 7 3.019 1.352 0.553 0.400 0.833 0.667 CB 0.783 Z: 7 5.711 1.515 0.328 0.672 0.833 0.500 CB 1.186 Z: 15 22.499 2.000 0.674 0.868 0.929 0.714 CA 1.414 15 residues pruned to eliminate duplicates Z: 12 4.794 1.583 0.525 0.281 0.636 0.364 CA 1.205 13 residues pruned to eliminate duplicates Z: 6 2.478 1.477 0.465 0.432 0.800 0.600 N 0.687 Z: 6 4.040 1.774 0.252 0.545 1.000 0.600 CB 0.778 6 residues pruned to eliminate duplicates Z: 7 2.855 1.551 0.226 0.429 0.667 0.500 CB 0.989 Z: 7 8.487 1.711 0.187 0.742 1.000 1.000 N 1.373 13 residues pruned to eliminate duplicates Z: 6 4.350 1.805 0.595 0.685 1.000 0.800 CB 0.570 6 residues pruned to eliminate duplicates Z: 7 2.973 1.575 0.246 0.272 0.667 0.500 N 1.202 6 residues pruned to eliminate duplicates Z: 10 2.402 1.442 0.008 0.334 0.778 0.444 CB 0.849 Z: 14 9.214 1.760 0.257 0.539 0.923 0.692 CB 1.204 18 residues pruned to eliminate duplicates Z: 10 9.674 1.949 0.440 0.576 0.889 0.667 CB 1.201 11 residues pruned to eliminate duplicates Z: 17 24.071 1.882 0.644 0.883 1.000 0.688 CB 1.407 17 residues pruned to eliminate duplicates Z: 11 3.003 1.713 0.104 0.153 1.000 0.300 N 0.768 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.358 1.663 0.349 0.347 0.600 0.600 CA 1.317 Z: 13 12.671 1.953 0.437 0.848 1.000 0.750 CB 0.967 13 residues pruned to eliminate duplicates Z: 6 4.211 1.798 0.312 0.545 0.600 0.600 N 1.273 6 residues pruned to eliminate duplicates Z: 12 4.161 1.874 0.354 0.280 0.636 0.273 CB 0.996 12 residues pruned to eliminate duplicates Z: 12 14.960 1.989 0.446 0.748 1.000 0.636 CB 1.257 12 residues pruned to eliminate duplicates Z: 12 10.564 1.926 0.444 0.679 0.818 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 12 10.883 1.938 0.304 0.678 0.909 0.545 CB 1.213 12 residues pruned to eliminate duplicates Z: 11 12.114 1.941 0.369 0.746 1.000 0.600 CB 1.157 11 residues pruned to eliminate duplicates Z: 11 12.117 1.758 0.520 0.749 1.000 0.700 CB 1.148 11 residues pruned to eliminate duplicates Z: 8 9.479 1.897 0.829 0.652 0.857 0.714 CB 1.046 8 residues pruned to eliminate duplicates Z: 9 12.481 1.922 0.811 0.817 0.875 0.625 CB 1.100 19 residues pruned to eliminate duplicates Z: 17 17.228 1.793 0.543 0.856 1.000 0.625 CB 1.148 18 residues pruned to eliminate duplicates Z: 9 13.797 1.838 0.807 0.816 0.875 0.375 N 1.276 9 residues pruned to eliminate duplicates Z: 12 12.615 1.803 0.648 0.667 0.818 0.636 CB 1.341 12 residues pruned to eliminate duplicates Z: 10 14.924 1.848 0.742 0.720 0.889 0.667 CB 1.425 10 residues pruned to eliminate duplicates Z: 7 10.435 1.868 0.499 0.644 1.000 0.500 N 1.330 7 residues pruned to eliminate duplicates Z: 6 6.276 1.955 -0.173 0.782 1.000 0.800 CB 1.354 6 residues pruned to eliminate duplicates Z: 7 10.443 1.856 0.420 0.637 1.000 0.667 CB 1.422 7 residues pruned to eliminate duplicates Z: 11 9.126 1.703 0.110 0.685 1.000 0.700 CB 1.289 9 residues pruned to eliminate duplicates Z: 9 9.716 1.765 0.166 0.790 1.000 0.875 CB 1.294 9 residues pruned to eliminate duplicates Z: 9 6.120 1.765 0.144 0.574 1.000 0.625 CB 0.998 9 residues pruned to eliminate duplicates Z: 7 8.722 1.833 0.235 0.759 1.000 0.833 CB 1.249 7 residues pruned to eliminate duplicates Z: 10 5.645 1.737 0.188 0.515 1.000 0.222 CB 0.898 10 residues pruned to eliminate duplicates Z: 18 10.582 1.756 0.164 0.526 0.882 0.647 CB 1.387 16 residues pruned to eliminate duplicates Z: 8 8.728 1.672 0.497 0.677 0.857 0.571 N 1.306 8 residues pruned to eliminate duplicates Z: 16 10.713 1.853 0.126 0.562 0.933 0.733 CB 1.337 16 residues pruned to eliminate duplicates Z: 12 10.480 1.937 0.089 0.513 1.000 0.909 CB 1.479 12 residues pruned to eliminate duplicates Z: 14 12.248 1.795 0.423 0.533 0.923 0.538 CB 1.395 14 residues pruned to eliminate duplicates Z: 13 15.391 1.894 0.549 0.583 1.000 0.833 CB 1.399 13 residues pruned to eliminate duplicates Z: 20 13.140 1.833 0.174 0.482 0.895 0.579 CB 1.595 17 residues pruned to eliminate duplicates Z: 6 3.087 1.225 0.446 0.402 1.000 0.800 CA 0.864 6 residues pruned to eliminate duplicates Z: 20 12.373 1.858 0.210 0.453 0.842 0.579 CB 1.573 20 residues pruned to eliminate duplicates Z: 22 15.227 1.792 0.440 0.446 0.905 0.571 CB 1.505 25 residues pruned to eliminate duplicates Z: 6 5.083 1.666 0.513 0.494 0.800 0.600 N 1.134 6 residues pruned to eliminate duplicates Z: 23 18.453 1.810 0.520 0.561 0.864 0.591 N 1.561 21 residues pruned to eliminate duplicates Z: 6 4.022 1.701 0.430 0.436 0.600 0.400 N 1.316 6 residues pruned to eliminate duplicates Z: 6 5.075 1.418 0.456 0.815 0.800 0.600 N 1.046 10 residues pruned to eliminate duplicates Z: 8 3.574 1.393 0.238 0.477 0.857 0.429 N 0.935 8 residues pruned to eliminate duplicates Z: 15 5.603 1.820 0.151 0.197 0.786 0.500 N 1.305 15 residues pruned to eliminate duplicates Z: 6 3.257 1.479 0.581 0.289 1.000 0.200 N 0.789 6 residues pruned to eliminate duplicates Z: 14 8.186 1.825 0.335 0.421 0.846 0.462 N 1.197 14 residues pruned to eliminate duplicates Z: 6 6.109 1.874 0.562 0.290 0.800 0.600 CB 1.477 6 residues pruned to eliminate duplicates Z: 6 4.770 1.912 0.211 0.287 1.000 0.600 N 1.171 6 residues pruned to eliminate duplicates Z: 25 9.461 1.817 0.117 0.292 0.833 0.500 N 1.442 25 residues pruned to eliminate duplicates Z: 39 22.845 1.884 0.405 0.569 0.921 0.579 N 1.422 39 residues pruned to eliminate duplicates Z: 17 18.955 1.950 0.411 0.717 0.938 0.688 CB 1.509 17 residues pruned to eliminate duplicates Z: 22 14.594 1.823 0.401 0.409 1.000 0.524 N 1.372 22 residues pruned to eliminate duplicates Z: 19 9.270 1.753 0.357 0.412 0.833 0.444 N 1.209 19 residues pruned to eliminate duplicates Z: 18 18.921 1.986 0.363 0.680 0.941 0.529 N 1.527 18 residues pruned to eliminate duplicates Z: 25 14.046 1.796 0.501 0.370 0.917 0.333 CB 1.334 25 residues pruned to eliminate duplicates Z: 22 12.415 1.908 0.167 0.316 1.000 0.429 N 1.491 22 residues pruned to eliminate duplicates Z: 13 9.658 1.820 0.415 0.440 1.000 0.667 CB 1.152 13 residues pruned to eliminate duplicates Z: 10 7.728 1.867 0.586 0.640 0.778 0.444 CB 0.981 10 residues pruned to eliminate duplicates Z: 11 12.101 1.872 0.749 0.607 0.800 0.500 N 1.319 11 residues pruned to eliminate duplicates Z: 12 10.393 1.830 0.670 0.633 0.818 0.545 N 1.107 10 residues pruned to eliminate duplicates Z: 19 21.009 1.858 0.674 0.774 0.889 0.500 CB 1.406 19 residues pruned to eliminate duplicates Z: 11 11.701 1.831 0.325 0.722 0.900 0.400 CB 1.388 11 residues pruned to eliminate duplicates Z: 8 2.570 1.750 0.027 0.289 0.714 0.286 CB 0.959 Z: 6 2.561 1.592 -0.144 0.478 0.800 0.200 CB 1.074 4 residues pruned to eliminate duplicates Z: 6 2.730 1.489 0.650 0.275 0.600 0.000 CA 1.070 6 residues pruned to eliminate duplicates Z: 16 7.032 1.809 0.157 0.354 0.867 0.600 CB 1.172 15 residues pruned to eliminate duplicates Z: 6 3.005 1.561 0.309 0.284 0.800 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 13 7.638 1.924 0.225 0.355 0.833 0.667 CB 1.313 13 residues pruned to eliminate duplicates Z: 14 10.252 1.856 0.286 0.465 0.923 0.769 CB 1.337 13 residues pruned to eliminate duplicates Z: 10 19.797 1.951 0.771 0.673 1.000 0.556 CA 1.628 10 residues pruned to eliminate duplicates Z: 24 22.341 1.808 0.649 0.648 0.957 0.652 CA 1.423 24 residues pruned to eliminate duplicates Z: 17 26.323 1.947 0.888 0.664 1.000 0.750 CA 1.538 16 residues pruned to eliminate duplicates Z: 16 20.228 1.930 0.640 0.741 0.933 0.667 CB 1.424 16 residues pruned to eliminate duplicates Z: 16 25.421 1.966 0.920 0.716 1.000 0.600 CA 1.429 16 residues pruned to eliminate duplicates Z: 15 28.010 2.087 0.702 0.804 1.000 0.714 CA 1.616 15 residues pruned to eliminate duplicates Z: 15 23.692 2.002 0.695 0.800 0.929 0.786 CA 1.546 15 residues pruned to eliminate duplicates Z: 11 19.687 2.043 0.646 0.794 0.900 0.800 CA 1.590 11 residues pruned to eliminate duplicates Z: 14 24.713 2.086 0.624 0.800 0.923 0.615 CA 1.687 14 residues pruned to eliminate duplicates Z: 8 12.570 2.133 0.374 0.663 0.714 0.571 CB 1.950 8 residues pruned to eliminate duplicates Z: 16 25.837 2.020 0.824 0.709 0.933 0.800 CA 1.605 18 residues pruned to eliminate duplicates Z: 15 22.770 2.087 0.634 0.797 0.857 0.714 CA 1.606 15 residues pruned to eliminate duplicates Z: 15 25.894 2.055 0.955 0.810 0.857 0.643 N 1.534 15 residues pruned to eliminate duplicates Z: 10 14.575 1.809 0.971 0.779 0.778 0.667 N 1.370 8 residues pruned to eliminate duplicates Z: 18 27.400 1.931 1.073 0.711 0.941 0.765 CA 1.456 17 residues pruned to eliminate duplicates Z: 22 18.893 1.819 0.769 0.673 0.810 0.524 CA 1.349 22 residues pruned to eliminate duplicates Z: 20 23.459 1.940 0.834 0.571 0.895 0.526 CB 1.578 20 residues pruned to eliminate duplicates Z: 12 5.533 1.722 0.427 0.222 0.818 0.364 CB 1.150 12 residues pruned to eliminate duplicates Z: 13 6.446 1.759 0.681 0.278 0.750 0.500 CB 1.078 13 residues pruned to eliminate duplicates Z: 8 7.871 1.926 0.429 0.462 0.857 0.429 CB 1.310 8 residues pruned to eliminate duplicates Z: 13 8.163 1.764 0.377 0.417 0.833 0.583 CB 1.269 12 residues pruned to eliminate duplicates 126 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 17 D: 11 E: 42 F: 16 G: 18 H: 7 CC for partial structure against native data = 18.25 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.497, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.590, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.649, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.649, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.647, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.645, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1061 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.006 1.962 0.394 0.525 0.818 0.364 CA 1.579 B: 13 18.629 2.087 0.591 0.834 1.000 0.833 CB 1.214 C: 11 19.692 1.995 0.796 0.844 0.900 0.500 CB 1.436 D: 11 14.048 2.199 0.068 0.905 1.000 1.000 CB 1.346 11 residues pruned to eliminate duplicates E: 15 8.414 1.727 0.275 0.543 0.857 0.714 CB 1.142 8 residues pruned to eliminate duplicates F: 10 22.237 2.069 1.040 0.869 0.889 0.556 CB 1.443 11 residues pruned to eliminate duplicates G: 7 9.444 1.958 0.640 0.596 0.667 0.667 N 1.644 H: 8 7.775 1.767 0.185 0.832 1.000 1.000 CB 1.053 I: 12 21.864 2.015 0.803 0.839 0.909 0.636 CA 1.490 11 residues pruned to eliminate duplicates J: 7 12.486 2.055 0.593 0.735 1.000 0.667 CB 1.260 7 residues pruned to eliminate duplicates K: 6 20.885 2.250 0.918 0.870 1.000 0.800 CB 1.580 6 residues pruned to eliminate duplicates L: 13 18.387 2.022 0.475 0.837 0.917 0.750 CB 1.452 12 residues pruned to eliminate duplicates M: 12 19.028 2.150 0.491 0.829 1.000 0.909 CB 1.347 12 residues pruned to eliminate duplicates N: 16 21.533 1.909 0.660 0.807 0.933 0.667 N 1.438 7 residues pruned to eliminate duplicates O: 16 14.093 1.751 0.481 0.798 0.933 0.667 CB 1.158 11 residues pruned to eliminate duplicates P: 16 20.063 1.897 0.462 0.806 0.933 0.733 CB 1.532 16 residues pruned to eliminate duplicates Q: 12 21.790 1.999 0.578 0.868 1.000 0.636 N 1.522 12 residues pruned to eliminate duplicates R: 9 12.509 1.718 0.243 0.834 1.000 0.625 CB 1.552 8 residues pruned to eliminate duplicates S: 16 19.465 1.891 0.557 0.839 0.867 0.667 CB 1.471 16 residues pruned to eliminate duplicates T: 6 5.604 1.923 0.705 0.518 0.800 0.600 CB 0.938 U: 9 15.055 1.777 0.691 0.888 1.000 0.750 N 1.276 9 residues pruned to eliminate duplicates V: 15 19.543 1.908 0.856 0.699 0.857 0.643 CA 1.435 15 residues pruned to eliminate duplicates W: 10 9.598 1.896 0.942 0.336 0.778 0.444 CB 1.336 10 residues pruned to eliminate duplicates X: 6 3.464 1.675 0.277 0.785 1.000 0.800 CB 0.564 Y: 9 10.117 1.845 0.355 0.591 1.000 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 9 7.785 1.693 0.120 0.735 0.875 0.750 CB 1.344 9 residues pruned to eliminate duplicates Z: 18 23.667 1.810 0.634 0.853 1.000 0.588 CB 1.434 16 residues pruned to eliminate duplicates Z: 10 8.579 1.566 0.575 0.644 0.889 0.333 N 1.140 6 residues pruned to eliminate duplicates Z: 16 19.093 1.922 0.288 0.810 1.000 0.800 CB 1.520 16 residues pruned to eliminate duplicates Z: 7 8.046 1.753 0.476 0.593 0.833 0.500 CA 1.395 Z: 13 20.605 1.868 0.877 0.839 0.917 0.833 CB 1.382 13 residues pruned to eliminate duplicates Z: 8 8.745 1.629 0.279 0.800 1.000 0.714 CB 1.220 8 residues pruned to eliminate duplicates Z: 15 19.709 1.960 0.509 0.843 0.857 0.857 CB 1.548 15 residues pruned to eliminate duplicates Z: 16 15.508 1.844 0.305 0.803 0.867 0.733 N 1.474 16 residues pruned to eliminate duplicates Z: 20 7.784 1.637 0.790 0.316 0.684 0.474 CB 1.091 Z: 7 15.239 2.033 0.769 0.864 0.833 0.667 N 1.522 7 residues pruned to eliminate duplicates Z: 7 4.229 1.523 0.615 0.537 0.833 0.500 CB 0.813 Z: 11 6.565 1.532 0.367 0.769 0.900 0.700 CB 0.868 6 residues pruned to eliminate duplicates Z: 16 24.666 1.964 0.520 0.818 1.000 0.733 CB 1.619 17 residues pruned to eliminate duplicates Z: 15 27.039 1.976 0.884 0.812 1.000 0.714 CA 1.479 14 residues pruned to eliminate duplicates Z: 16 16.182 1.863 0.367 0.806 0.800 0.667 N 1.570 16 residues pruned to eliminate duplicates Z: 8 3.298 1.830 0.315 0.424 0.714 0.429 CB 0.785 8 residues pruned to eliminate duplicates Z: 16 21.340 1.862 0.922 0.845 1.000 0.733 CB 1.145 17 residues pruned to eliminate duplicates Z: 8 4.839 1.585 0.457 0.464 0.714 0.429 CB 1.149 Z: 11 17.204 1.862 0.891 0.854 0.800 0.600 CB 1.426 11 residues pruned to eliminate duplicates Z: 8 7.220 1.694 0.346 0.647 0.857 0.571 CB 1.218 7 residues pruned to eliminate duplicates Z: 7 7.347 1.780 0.246 0.637 1.000 0.667 CB 1.190 5 residues pruned to eliminate duplicates Z: 6 11.143 1.788 0.444 0.755 1.000 0.800 O 1.537 7 residues pruned to eliminate duplicates Z: 14 12.447 2.033 0.355 0.494 0.769 0.385 CB 1.637 11 residues pruned to eliminate duplicates Z: 7 2.321 1.553 0.184 0.523 0.833 0.667 CB 0.604 Z: 6 4.688 1.606 -0.008 0.828 1.000 0.800 CB 0.991 Z: 7 3.795 1.624 0.488 0.512 0.833 0.500 CB 0.760 7 residues pruned to eliminate duplicates Z: 11 6.595 1.813 0.476 0.277 0.800 0.600 N 1.254 6 1.994 1.828 0.067 0.155 0.600 0.200 N 1.164 ? Z: 7 4.036 1.409 0.612 0.551 0.833 0.333 C 0.828 Z: 8 7.165 1.756 0.769 0.451 0.714 0.571 N 1.284 6 1.246 1.448 0.322 0.119 0.600 0.400 N 0.783 ? Z: 6 3.525 1.580 0.389 0.504 0.800 0.800 CB 0.894 6 residues pruned to eliminate duplicates Z: 6 4.617 1.702 0.204 0.680 1.000 0.800 CB 0.854 6 residues pruned to eliminate duplicates Z: 16 16.625 1.858 0.505 0.880 1.000 0.800 CB 1.113 16 residues pruned to eliminate duplicates Z: 8 3.155 1.353 0.375 0.417 0.714 0.714 CB 0.979 5 residues pruned to eliminate duplicates Z: 15 16.357 1.949 0.427 0.808 0.857 0.571 CB 1.401 15 residues pruned to eliminate duplicates Z: 8 3.053 1.599 0.273 0.446 0.571 0.429 O 1.050 8 residues pruned to eliminate duplicates Z: 6 3.462 1.774 0.347 0.597 0.600 0.600 CB 0.984 6 residues pruned to eliminate duplicates Z: 9 6.012 1.808 0.305 0.476 0.875 0.625 CB 1.055 Z: 9 5.062 1.590 0.171 0.614 0.875 0.625 CB 0.987 9 residues pruned to eliminate duplicates Z: 9 3.173 1.511 0.287 0.336 0.625 0.250 O 1.104 Z: 6 4.064 1.471 0.606 0.621 1.000 0.600 CA 0.686 Z: 7 5.033 1.536 0.491 0.547 0.667 0.667 CB 1.285 7 residues pruned to eliminate duplicates Z: 12 10.576 1.925 0.320 0.591 0.818 0.727 CB 1.406 21 residues pruned to eliminate duplicates 6 1.189 1.416 0.430 0.474 0.800 0.600 CB 0.337 ? Z: 7 10.315 1.767 0.723 0.552 1.000 0.500 N 1.314 Z: 15 19.221 1.991 0.576 0.631 0.929 0.714 CB 1.558 14 residues pruned to eliminate duplicates Z: 15 23.082 1.888 0.479 0.833 1.000 0.714 CB 1.656 15 residues pruned to eliminate duplicates 7 1.580 1.670 -0.061 0.460 0.833 0.667 CB 0.515 ? Z: 8 8.702 1.862 0.158 0.653 0.857 0.714 CB 1.543 Z: 7 3.889 1.313 0.190 0.864 1.000 1.000 CB 0.746 Z: 8 4.313 1.522 0.936 0.390 0.571 0.429 CB 1.087 Z: 12 4.622 1.555 0.306 0.309 0.727 0.455 CB 1.166 10 residues pruned to eliminate duplicates Z: 6 7.079 1.817 0.611 0.774 1.000 0.800 CB 0.849 6 residues pruned to eliminate duplicates Z: 12 2.461 1.228 0.506 0.323 0.727 0.455 CB 0.671 Z: 7 3.430 1.693 -0.124 0.643 1.000 0.667 CB 0.826 9 residues pruned to eliminate duplicates Z: 18 11.813 1.817 0.529 0.601 0.882 0.588 CB 1.061 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 3.276 1.707 0.758 0.502 0.750 0.625 CB 0.514 9 residues pruned to eliminate duplicates Z: 10 7.865 1.854 0.478 0.458 0.889 0.778 CB 1.124 8 residues pruned to eliminate duplicates Z: 16 12.227 1.833 0.346 0.789 1.000 0.600 CB 0.993 16 residues pruned to eliminate duplicates Z: 15 14.836 1.992 0.456 0.662 0.929 0.714 CB 1.266 15 residues pruned to eliminate duplicates Z: 14 17.010 2.090 0.476 0.702 1.000 0.615 CB 1.272 14 residues pruned to eliminate duplicates Z: 12 19.185 2.092 0.485 0.750 1.000 0.909 CB 1.489 12 residues pruned to eliminate duplicates Z: 12 17.319 2.058 0.411 0.688 1.000 0.727 CB 1.514 12 residues pruned to eliminate duplicates Z: 15 18.118 2.053 0.457 0.749 1.000 0.786 CB 1.296 15 residues pruned to eliminate duplicates Z: 15 14.863 2.033 0.529 0.652 0.929 0.714 CB 1.195 15 residues pruned to eliminate duplicates Z: 16 15.833 2.000 0.397 0.771 1.000 0.667 CB 1.152 16 residues pruned to eliminate duplicates Z: 17 14.903 1.904 0.504 0.652 0.938 0.688 CB 1.205 16 residues pruned to eliminate duplicates Z: 21 17.227 1.716 0.632 0.855 0.950 0.650 CB 1.069 21 residues pruned to eliminate duplicates Z: 19 18.126 1.843 0.702 0.682 0.944 0.611 CB 1.220 19 residues pruned to eliminate duplicates Z: 15 21.251 1.996 0.587 0.830 1.000 0.786 CB 1.348 17 residues pruned to eliminate duplicates Z: 19 16.830 1.863 0.329 0.843 1.000 0.889 CB 1.193 19 residues pruned to eliminate duplicates Z: 19 18.358 1.883 0.565 0.832 0.944 0.722 CB 1.167 19 residues pruned to eliminate duplicates Z: 7 9.404 1.887 0.373 0.709 0.833 0.667 CA 1.471 Z: 7 13.845 2.006 0.491 0.806 1.000 0.667 CB 1.447 7 residues pruned to eliminate duplicates Z: 9 12.581 1.758 0.507 0.822 0.875 0.875 CB 1.452 7 residues pruned to eliminate duplicates Z: 8 12.155 1.716 0.639 0.872 0.857 0.857 CB 1.390 8 residues pruned to eliminate duplicates Z: 8 8.337 1.864 0.299 0.560 0.857 0.429 CB 1.432 8 residues pruned to eliminate duplicates Z: 8 7.497 1.714 0.047 0.751 1.000 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 10 10.096 1.795 0.227 0.722 1.000 0.667 CB 1.249 9 residues pruned to eliminate duplicates Z: 7 10.278 1.703 0.889 0.760 1.000 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 7 8.218 1.671 0.328 0.780 1.000 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 8 10.069 1.626 0.703 0.653 1.000 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 4.080 1.545 0.707 0.350 0.833 0.667 N 0.892 7 residues pruned to eliminate duplicates Z: 7 3.461 1.645 0.592 0.319 0.667 0.333 N 0.988 7 residues pruned to eliminate duplicates Z: 18 15.504 1.806 0.495 0.538 1.000 0.647 CB 1.341 18 residues pruned to eliminate duplicates Z: 8 6.509 1.494 0.497 0.491 1.000 0.429 CB 1.110 8 residues pruned to eliminate duplicates Z: 15 12.551 1.917 0.437 0.529 0.786 0.429 CB 1.506 15 residues pruned to eliminate duplicates Z: 8 11.450 2.059 0.441 0.687 0.857 0.429 CA 1.434 8 residues pruned to eliminate duplicates Z: 14 12.425 1.760 0.507 0.568 1.000 0.538 CB 1.216 14 residues pruned to eliminate duplicates Z: 17 10.769 1.802 0.336 0.553 0.938 0.750 CB 1.133 17 residues pruned to eliminate duplicates Z: 15 10.947 1.866 0.348 0.465 0.857 0.571 CB 1.407 15 residues pruned to eliminate duplicates Z: 16 13.900 1.914 0.338 0.494 0.933 0.533 CA 1.511 15 residues pruned to eliminate duplicates 6 1.585 1.603 -0.442 0.460 1.000 0.400 CB 0.825 ? Z: 7 3.302 1.616 0.117 0.457 0.833 0.667 N 0.936 7 residues pruned to eliminate duplicates Z: 19 10.661 2.019 0.387 0.280 0.833 0.444 N 1.381 19 residues pruned to eliminate duplicates Z: 26 12.263 1.906 0.520 0.293 0.760 0.440 N 1.405 38 residues pruned to eliminate duplicates Z: 18 18.075 1.880 0.461 0.748 0.882 0.588 N 1.449 18 residues pruned to eliminate duplicates Z: 25 11.592 1.828 0.426 0.332 0.750 0.375 CB 1.456 25 residues pruned to eliminate duplicates Z: 19 11.406 1.934 0.381 0.315 0.778 0.444 CB 1.588 19 residues pruned to eliminate duplicates Z: 27 10.668 1.807 0.344 0.359 0.731 0.538 CB 1.373 27 residues pruned to eliminate duplicates Z: 16 11.269 1.853 0.625 0.369 0.867 0.533 CB 1.283 16 residues pruned to eliminate duplicates Z: 13 12.788 1.935 0.497 0.525 0.833 0.500 CB 1.491 13 residues pruned to eliminate duplicates Z: 24 16.772 1.985 0.285 0.541 0.870 0.435 CB 1.515 24 residues pruned to eliminate duplicates Z: 24 17.078 1.880 0.469 0.534 0.826 0.348 N 1.508 24 residues pruned to eliminate duplicates Z: 17 18.534 1.921 0.541 0.706 0.875 0.625 CB 1.484 17 residues pruned to eliminate duplicates Z: 18 22.026 1.960 0.655 0.708 0.882 0.765 CB 1.546 18 residues pruned to eliminate duplicates Z: 14 7.361 1.701 0.590 0.484 0.692 0.538 CB 1.108 14 residues pruned to eliminate duplicates Z: 23 11.599 1.870 0.555 0.395 0.727 0.455 N 1.306 23 residues pruned to eliminate duplicates Z: 11 7.620 1.692 0.473 0.659 0.800 0.600 N 1.043 11 residues pruned to eliminate duplicates Z: 21 13.097 1.970 0.459 0.358 0.850 0.400 N 1.397 21 residues pruned to eliminate duplicates Z: 11 10.599 1.895 0.451 0.508 0.900 0.700 N 1.343 11 residues pruned to eliminate duplicates Z: 12 10.015 1.859 0.421 0.580 1.000 0.455 CB 1.058 12 residues pruned to eliminate duplicates Z: 42 17.457 1.810 0.410 0.430 0.878 0.415 CB 1.308 42 residues pruned to eliminate duplicates Z: 13 5.399 1.672 0.379 0.486 0.833 0.250 CB 0.823 Z: 7 2.316 1.261 0.350 0.346 0.833 0.167 CA 0.787 7 residues pruned to eliminate duplicates Z: 12 17.861 1.943 0.776 0.685 0.909 0.727 CA 1.448 12 residues pruned to eliminate duplicates Z: 13 20.294 1.964 0.771 0.692 1.000 0.750 CA 1.413 13 residues pruned to eliminate duplicates Z: 16 23.302 1.911 0.912 0.682 1.000 0.733 CA 1.393 16 residues pruned to eliminate duplicates Z: 7 6.798 1.866 0.451 0.555 0.833 0.333 N 1.166 10 residues pruned to eliminate duplicates Z: 16 23.259 1.902 0.761 0.774 1.000 0.800 CA 1.408 13 residues pruned to eliminate duplicates Z: 12 20.461 2.014 0.722 0.878 0.909 0.818 CA 1.420 12 residues pruned to eliminate duplicates Z: 12 22.711 2.068 0.821 0.765 0.909 0.727 CA 1.581 12 residues pruned to eliminate duplicates Z: 11 23.995 2.073 0.839 0.722 1.000 0.900 N 1.628 11 residues pruned to eliminate duplicates Z: 17 21.946 1.867 0.913 0.677 1.000 0.562 N 1.306 16 residues pruned to eliminate duplicates Z: 11 23.704 2.054 0.918 0.851 0.900 0.700 CB 1.565 11 residues pruned to eliminate duplicates Z: 11 29.757 2.139 0.935 0.799 1.000 0.700 CB 1.749 11 residues pruned to eliminate duplicates Z: 12 19.658 2.013 0.958 0.624 0.818 0.455 CB 1.635 12 residues pruned to eliminate duplicates Z: 14 13.808 1.756 0.993 0.715 0.769 0.231 N 1.170 14 residues pruned to eliminate duplicates Z: 11 20.628 2.054 0.966 0.851 0.800 0.600 N 1.494 11 residues pruned to eliminate duplicates Z: 19 17.509 1.796 0.900 0.551 0.833 0.500 CB 1.381 19 residues pruned to eliminate duplicates Z: 6 3.618 1.646 0.049 0.709 0.800 0.800 CB 0.969 5 residues pruned to eliminate duplicates Z: 6 4.840 1.533 0.156 0.692 1.000 0.600 CB 1.024 7 residues pruned to eliminate duplicates Z: 6 3.339 1.649 0.044 0.594 0.600 0.400 CB 1.322 6 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 10 B: 18 C: 10 D: 41 E: 13 F: 25 G: 7 CC for partial structure against native data = 22.04 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.504, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.651, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.648, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.647, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.645, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1092 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 13.012 2.026 0.695 0.660 0.900 0.700 CB 1.148 B: 11 7.802 1.793 0.433 0.462 0.700 0.500 N 1.425 C: 14 14.651 2.125 0.431 0.840 1.000 0.846 CB 0.998 13 residues pruned to eliminate duplicates D: 14 15.606 2.087 0.677 0.680 0.846 0.615 CB 1.239 11 residues pruned to eliminate duplicates E: 8 7.559 1.786 0.953 0.485 0.714 0.571 N 1.164 7 residues pruned to eliminate duplicates F: 9 21.856 2.165 0.889 0.921 0.875 0.750 CB 1.519 G: 14 16.767 1.937 0.885 0.774 0.769 0.538 N 1.299 10 residues pruned to eliminate duplicates H: 8 8.626 1.826 0.236 0.827 1.000 0.857 CB 1.089 I: 9 8.702 1.894 0.594 0.514 0.750 0.750 N 1.340 8 residues pruned to eliminate duplicates J: 18 20.268 1.810 0.681 0.767 0.824 0.647 N 1.548 K: 11 21.905 1.963 1.126 0.889 1.000 0.800 N 1.195 9 residues pruned to eliminate duplicates L: 7 7.028 1.808 0.815 0.776 0.833 0.667 CB 0.822 M: 12 12.990 2.167 0.269 0.812 0.909 0.727 CB 1.194 12 residues pruned to eliminate duplicates N: 16 9.547 1.833 0.278 0.431 0.800 0.467 CB 1.413 O: 9 13.919 1.957 0.762 0.627 0.875 0.625 O 1.448 P: 6 3.230 1.637 0.503 0.270 0.600 0.400 CB 1.270 4 residues pruned to eliminate duplicates Q: 9 13.883 1.833 0.603 0.829 0.875 0.750 CB 1.436 10 residues pruned to eliminate duplicates R: 17 17.765 1.883 0.437 0.812 0.875 0.500 CB 1.430 19 residues pruned to eliminate duplicates S: 15 7.895 1.608 0.351 0.416 0.786 0.500 CB 1.351 15 residues pruned to eliminate duplicates T: 15 13.726 1.971 0.637 0.828 0.929 0.714 CB 0.923 13 residues pruned to eliminate duplicates U: 16 19.654 1.952 0.600 0.778 0.867 0.533 N 1.468 16 residues pruned to eliminate duplicates V: 8 24.217 1.916 0.967 0.877 1.000 0.571 N 1.764 8 residues pruned to eliminate duplicates W: 17 20.545 1.908 0.428 0.805 0.938 0.688 CB 1.542 17 residues pruned to eliminate duplicates X: 8 7.345 1.776 0.366 0.613 0.857 0.857 CB 1.199 Y: 9 19.768 2.093 0.906 0.857 0.875 0.500 CB 1.476 9 residues pruned to eliminate duplicates Z: 7 8.884 1.822 0.247 0.889 1.000 1.000 CB 1.149 7 residues pruned to eliminate duplicates Z: 16 18.044 1.973 0.344 0.837 0.867 0.600 CB 1.516 16 residues pruned to eliminate duplicates Z: 17 16.656 1.887 0.417 0.747 0.812 0.688 CB 1.537 17 residues pruned to eliminate duplicates Z: 8 10.754 1.816 0.143 0.851 1.000 1.000 CB 1.450 8 residues pruned to eliminate duplicates Z: 6 3.173 1.641 0.171 0.657 1.000 0.600 CB 0.638 Z: 10 21.134 2.040 0.741 0.871 1.000 0.889 CB 1.447 10 residues pruned to eliminate duplicates Z: 6 3.015 1.269 0.096 0.644 1.000 0.600 CB 0.848 Z: 6 4.385 1.926 0.798 0.843 1.000 0.800 CB 0.422 Z: 11 10.110 1.704 0.761 0.535 0.800 0.600 CB 1.287 13 residues pruned to eliminate duplicates Z: 6 6.025 1.519 0.452 0.457 1.000 0.600 N 1.276 Z: 17 16.032 1.883 0.214 0.835 0.875 0.688 CB 1.501 17 residues pruned to eliminate duplicates Z: 8 5.603 1.624 0.385 0.500 0.857 0.714 CB 1.098 8 residues pruned to eliminate duplicates Z: 17 23.674 1.924 0.522 0.838 0.938 0.688 CA 1.612 17 residues pruned to eliminate duplicates Z: 15 17.725 1.919 0.396 0.771 0.929 0.643 N 1.499 15 residues pruned to eliminate duplicates Z: 11 19.141 2.028 0.443 0.784 1.000 0.800 CB 1.611 11 residues pruned to eliminate duplicates Z: 15 15.958 1.895 0.646 0.684 0.857 0.714 CB 1.347 14 residues pruned to eliminate duplicates Z: 17 19.522 1.834 0.680 0.798 0.938 0.625 N 1.301 17 residues pruned to eliminate duplicates Z: 16 22.080 1.881 0.485 0.827 1.000 0.800 N 1.537 16 residues pruned to eliminate duplicates 6 1.735 1.416 0.522 0.839 1.000 0.800 CB 0.269 ? Z: 6 6.013 1.784 -0.191 0.882 1.000 1.000 CB 1.348 Z: 11 8.836 1.815 0.485 0.502 0.900 0.600 CB 1.151 12 residues pruned to eliminate duplicates Z: 18 20.919 1.865 0.558 0.801 0.882 0.529 N 1.520 18 residues pruned to eliminate duplicates Z: 7 8.731 1.744 0.476 0.673 1.000 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 7 3.069 1.849 0.455 0.667 1.000 1.000 CB 0.399 Z: 10 2.854 1.716 0.242 0.165 0.667 0.333 CB 1.008 Z: 6 4.434 1.381 1.053 0.401 1.000 0.600 CB 0.776 Z: 12 16.792 1.746 0.704 0.885 1.000 0.909 N 1.229 12 residues pruned to eliminate duplicates Z: 7 3.635 1.318 0.713 0.364 1.000 0.500 N 0.761 Z: 7 7.033 1.635 0.575 0.687 0.833 0.500 N 1.128 Z: 6 3.463 1.768 0.020 0.684 1.000 0.400 CB 0.725 Z: 17 9.225 1.744 0.405 0.418 0.812 0.562 CB 1.262 Z: 24 12.773 1.757 0.415 0.387 0.913 0.522 CB 1.323 13 residues pruned to eliminate duplicates Z: 12 7.033 1.679 0.386 0.512 0.818 0.455 CB 1.099 12 residues pruned to eliminate duplicates Z: 12 6.959 1.806 0.496 0.391 0.727 0.545 CB 1.199 13 residues pruned to eliminate duplicates Z: 7 4.319 1.793 0.152 0.581 0.833 0.667 CB 0.948 6 residues pruned to eliminate duplicates 6 1.360 1.458 -0.239 0.509 0.600 0.400 CA 0.906 ? Z: 6 6.029 1.362 0.817 0.814 1.000 1.000 N 0.829 8 1.718 1.434 0.877 0.245 0.714 0.429 N 0.453 ? Z: 8 9.382 1.842 0.809 0.461 0.857 0.714 CB 1.292 Z: 16 15.936 1.965 0.312 0.775 0.800 0.667 CB 1.564 16 residues pruned to eliminate duplicates Z: 10 18.963 2.046 0.683 0.885 0.889 0.667 CB 1.491 10 residues pruned to eliminate duplicates Z: 9 3.866 1.669 0.095 0.520 0.750 0.750 CB 0.978 9 residues pruned to eliminate duplicates 7 1.860 1.189 0.584 0.366 0.833 0.500 N 0.559 ? Z: 8 3.285 1.516 0.705 0.378 0.714 0.429 N 0.767 Z: 17 16.446 1.613 0.684 0.850 1.000 0.500 N 1.121 17 residues pruned to eliminate duplicates Z: 6 3.205 1.683 0.395 0.299 0.600 0.400 CB 1.274 6 0.964 1.423 0.755 0.293 0.600 0.400 CB 0.363 ? Z: 11 5.047 1.623 0.261 0.257 1.000 0.500 N 1.031 24 residues pruned to eliminate duplicates Z: 6 3.226 1.562 0.360 0.300 0.800 0.400 CB 1.061 Z: 6 7.896 1.526 0.558 0.835 1.000 0.600 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 4.112 1.438 0.087 0.720 1.000 0.800 CA 0.964 Z: 7 7.327 1.624 1.064 0.863 1.000 0.667 CB 0.654 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 11.539 1.941 0.819 0.512 0.900 0.500 CB 1.135 18 residues pruned to eliminate duplicates Z: 6 6.111 1.896 0.911 0.246 1.000 0.600 N 1.011 7 residues pruned to eliminate duplicates Z: 8 6.754 1.508 0.510 0.575 1.000 0.714 CA 1.043 8 residues pruned to eliminate duplicates Z: 9 11.531 1.843 0.590 0.559 0.875 0.500 CB 1.501 9 residues pruned to eliminate duplicates Z: 8 10.633 2.151 0.543 0.577 0.857 0.857 N 1.312 8 residues pruned to eliminate duplicates Z: 10 13.947 2.094 0.679 0.469 0.889 0.778 N 1.535 10 residues pruned to eliminate duplicates Z: 11 9.069 1.971 0.453 0.389 0.800 0.500 N 1.408 11 residues pruned to eliminate duplicates Z: 9 6.854 1.728 0.500 0.369 0.750 0.500 N 1.434 9 residues pruned to eliminate duplicates Z: 13 12.724 2.122 0.171 0.786 1.000 0.667 CB 1.150 13 residues pruned to eliminate duplicates Z: 13 15.294 2.217 0.368 0.735 0.917 0.583 CB 1.286 13 residues pruned to eliminate duplicates Z: 13 13.622 2.116 0.175 0.752 1.000 0.917 CB 1.264 13 residues pruned to eliminate duplicates Z: 14 14.728 2.131 0.420 0.685 0.923 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 14 15.691 2.138 0.584 0.684 0.923 0.769 CB 1.176 14 residues pruned to eliminate duplicates Z: 14 18.820 2.144 0.444 0.697 0.923 0.615 CB 1.526 16 residues pruned to eliminate duplicates Z: 13 17.786 2.178 0.367 0.795 1.000 0.750 CB 1.332 14 residues pruned to eliminate duplicates Z: 19 19.527 1.950 0.502 0.781 0.944 0.611 CB 1.299 21 residues pruned to eliminate duplicates Z: 21 18.125 1.847 0.622 0.861 1.000 0.900 CB 0.994 21 residues pruned to eliminate duplicates Z: 11 10.548 1.916 0.447 0.667 0.800 0.400 CB 1.288 11 residues pruned to eliminate duplicates Z: 18 21.130 1.908 0.712 0.744 0.941 0.588 CB 1.341 19 residues pruned to eliminate duplicates Z: 15 20.595 1.980 0.795 0.804 0.929 0.571 CB 1.279 15 residues pruned to eliminate duplicates Z: 15 16.361 1.979 0.841 0.761 0.857 0.571 CB 1.110 15 residues pruned to eliminate duplicates Z: 8 3.458 1.656 0.563 0.523 0.714 0.429 CB 0.691 8 residues pruned to eliminate duplicates Z: 7 8.266 1.841 0.115 0.698 1.000 0.667 CB 1.373 7 residues pruned to eliminate duplicates Z: 7 6.864 1.908 0.201 0.562 0.833 0.833 CB 1.382 7 residues pruned to eliminate duplicates Z: 7 11.925 1.808 0.282 0.881 1.000 1.000 CB 1.521 7 residues pruned to eliminate duplicates Z: 8 11.014 1.795 0.115 0.863 1.000 0.857 CB 1.526 8 residues pruned to eliminate duplicates Z: 7 9.593 1.831 0.506 0.819 0.833 0.500 CB 1.292 7 residues pruned to eliminate duplicates Z: 10 10.613 1.725 0.573 0.659 0.778 0.556 O 1.446 9 residues pruned to eliminate duplicates Z: 8 10.943 1.794 0.527 0.895 1.000 1.000 CB 1.082 7 residues pruned to eliminate duplicates Z: 10 9.355 1.842 0.187 0.722 1.000 0.778 CB 1.167 10 residues pruned to eliminate duplicates Z: 7 6.103 1.725 0.346 0.621 1.000 0.500 CB 0.956 7 residues pruned to eliminate duplicates Z: 7 7.770 1.618 0.751 0.703 1.000 0.667 CB 0.931 6 residues pruned to eliminate duplicates Z: 6 5.878 1.621 0.684 0.696 1.000 0.400 CB 0.806 6 residues pruned to eliminate duplicates Z: 21 9.328 1.752 0.219 0.336 0.800 0.400 CB 1.459 19 residues pruned to eliminate duplicates Z: 6 3.517 1.509 0.260 0.326 0.800 0.600 CB 1.252 6 residues pruned to eliminate duplicates Z: 17 8.095 1.642 0.438 0.380 0.812 0.500 CB 1.198 17 residues pruned to eliminate duplicates Z: 16 11.207 1.883 0.431 0.400 0.800 0.400 CB 1.492 16 residues pruned to eliminate duplicates Z: 14 3.889 1.691 -0.026 0.261 0.692 0.231 CB 1.242 14 residues pruned to eliminate duplicates Z: 14 12.727 1.931 0.371 0.490 0.923 0.615 CB 1.459 14 residues pruned to eliminate duplicates Z: 21 12.169 1.734 0.415 0.425 0.850 0.400 CB 1.411 21 residues pruned to eliminate duplicates Z: 25 13.263 1.741 0.394 0.359 1.000 0.583 N 1.298 29 residues pruned to eliminate duplicates Z: 6 3.770 1.847 0.330 0.411 0.800 0.600 CB 0.943 6 residues pruned to eliminate duplicates Z: 26 17.942 1.855 0.443 0.564 0.880 0.680 N 1.432 26 residues pruned to eliminate duplicates Z: 22 15.015 1.821 0.594 0.350 0.905 0.429 CB 1.468 22 residues pruned to eliminate duplicates Z: 24 11.515 1.807 0.398 0.241 0.870 0.435 N 1.476 24 residues pruned to eliminate duplicates Z: 7 3.768 1.760 0.535 0.251 0.833 0.500 N 0.910 7 residues pruned to eliminate duplicates Z: 24 12.232 1.844 0.400 0.375 0.826 0.435 CB 1.367 24 residues pruned to eliminate duplicates Z: 19 12.315 1.790 0.622 0.355 0.889 0.333 N 1.315 19 residues pruned to eliminate duplicates Z: 24 10.511 1.725 0.517 0.226 0.870 0.348 CB 1.327 24 residues pruned to eliminate duplicates Z: 24 19.088 1.992 0.545 0.534 0.870 0.522 N 1.438 24 residues pruned to eliminate duplicates Z: 36 21.426 1.855 0.578 0.512 0.829 0.486 CB 1.475 36 residues pruned to eliminate duplicates Z: 41 20.189 1.825 0.416 0.540 0.875 0.525 CB 1.357 41 residues pruned to eliminate duplicates Z: 38 21.102 1.852 0.426 0.564 0.838 0.541 CB 1.474 38 residues pruned to eliminate duplicates Z: 31 20.570 1.961 0.405 0.574 0.833 0.533 N 1.523 31 residues pruned to eliminate duplicates Z: 33 20.151 1.855 0.577 0.556 0.812 0.469 N 1.419 33 residues pruned to eliminate duplicates Z: 11 11.320 1.771 0.734 0.652 0.700 0.500 N 1.446 11 residues pruned to eliminate duplicates Z: 28 17.662 1.867 0.494 0.534 0.889 0.370 N 1.326 28 residues pruned to eliminate duplicates Z: 39 18.241 1.805 0.448 0.451 0.868 0.500 CB 1.371 39 residues pruned to eliminate duplicates Z: 9 15.331 2.024 0.642 0.646 0.875 0.500 CB 1.627 9 residues pruned to eliminate duplicates Z: 25 15.030 1.886 0.540 0.387 0.792 0.417 CB 1.505 25 residues pruned to eliminate duplicates Z: 11 7.495 1.693 0.606 0.501 0.800 0.500 CB 1.088 10 residues pruned to eliminate duplicates Z: 19 18.439 1.815 0.662 0.660 0.944 0.611 CB 1.316 16 residues pruned to eliminate duplicates Z: 14 18.297 1.884 0.966 0.649 0.846 0.538 CB 1.410 14 residues pruned to eliminate duplicates Z: 7 3.660 1.588 0.377 0.260 0.833 0.333 CB 1.079 7 residues pruned to eliminate duplicates Z: 15 23.377 1.939 0.871 0.727 0.929 0.714 CA 1.511 16 residues pruned to eliminate duplicates Z: 14 22.931 1.913 0.868 0.808 1.000 0.846 CA 1.361 14 residues pruned to eliminate duplicates Z: 13 27.125 1.965 1.046 0.812 1.000 0.583 CA 1.484 13 residues pruned to eliminate duplicates Z: 12 26.992 1.987 0.819 0.849 1.000 0.636 CB 1.669 12 residues pruned to eliminate duplicates Z: 16 23.393 1.934 0.774 0.709 1.000 0.667 N 1.456 17 residues pruned to eliminate duplicates Z: 14 19.701 1.930 0.946 0.706 0.846 0.615 CB 1.425 14 residues pruned to eliminate duplicates Z: 13 17.559 1.939 0.759 0.702 0.917 0.583 CB 1.349 13 residues pruned to eliminate duplicates Z: 16 13.551 1.786 0.815 0.595 0.867 0.600 N 1.137 16 residues pruned to eliminate duplicates Z: 18 12.125 1.859 0.493 0.516 0.882 0.529 CB 1.182 18 residues pruned to eliminate duplicates Z: 14 18.030 1.925 0.829 0.770 0.846 0.615 N 1.322 14 residues pruned to eliminate duplicates Z: 17 19.042 1.886 0.736 0.726 0.938 0.688 N 1.266 17 residues pruned to eliminate duplicates Z: 12 17.854 1.901 0.923 0.869 0.909 0.636 N 1.183 12 residues pruned to eliminate duplicates Z: 13 16.614 1.831 0.727 0.788 0.833 0.583 N 1.413 13 residues pruned to eliminate duplicates Z: 21 17.470 1.864 0.904 0.581 0.800 0.600 CB 1.272 21 residues pruned to eliminate duplicates Z: 19 16.703 1.880 0.834 0.554 0.889 0.444 CB 1.219 19 residues pruned to eliminate duplicates Z: 8 4.319 1.719 0.541 0.230 0.714 0.429 CB 1.181 Z: 6 3.623 1.400 0.688 0.292 1.000 0.600 N 0.865 7 residues pruned to eliminate duplicates Z: 6 6.061 1.926 0.088 0.659 0.800 0.600 N 1.396 6 residues pruned to eliminate duplicates Z: 8 6.544 1.632 0.309 0.786 0.857 0.714 CB 1.050 7 residues pruned to eliminate duplicates Z: 7 9.012 1.835 0.147 0.784 1.000 0.500 CB 1.361 7 residues pruned to eliminate duplicates Z: 7 9.975 1.845 0.214 0.769 1.000 0.667 CB 1.433 7 residues pruned to eliminate duplicates Z: 9 5.611 1.723 0.121 0.609 1.000 0.625 CB 0.926 9 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 18 D: 10 E: 37 F: 15 G: 17 H: 7 CC for partial structure against native data = 21.45 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.508, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.653, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.649, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.646, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.643, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1080 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 19.555 2.304 0.370 0.782 1.000 0.900 CB 1.529 B: 10 12.666 1.869 1.201 0.586 0.778 0.778 CB 1.215 C: 11 18.611 2.319 0.227 0.849 1.000 0.800 CB 1.534 11 residues pruned to eliminate duplicates D: 13 16.053 2.095 0.615 0.772 0.917 0.667 CB 1.175 13 residues pruned to eliminate duplicates E: 11 9.838 1.882 0.679 0.498 0.700 0.600 CA 1.410 11 residues pruned to eliminate duplicates F: 12 22.559 2.234 0.761 0.815 1.000 0.727 CB 1.315 11 residues pruned to eliminate duplicates G: 14 15.698 2.090 0.194 0.868 1.000 0.769 CB 1.275 14 residues pruned to eliminate duplicates H: 21 10.672 1.712 0.238 0.422 0.850 0.500 N 1.437 I: 13 10.559 2.105 0.631 0.734 0.833 0.833 CB 0.864 13 residues pruned to eliminate duplicates J: 8 4.435 1.811 0.033 0.770 0.857 0.571 CB 0.824 K: 9 13.429 1.832 0.862 0.785 0.875 0.750 CB 1.238 L: 6 3.854 1.804 0.307 0.283 0.800 0.400 CB 1.167 M: 13 13.136 2.107 0.688 0.749 0.833 0.500 CB 1.024 12 residues pruned to eliminate duplicates N: 14 6.438 1.724 0.290 0.407 0.769 0.385 CB 1.151 14 residues pruned to eliminate duplicates O: 8 7.836 2.062 0.094 0.829 0.857 0.857 CB 1.153 8 residues pruned to eliminate duplicates P: 16 21.254 1.982 0.439 0.812 0.933 0.733 CB 1.571 12 residues pruned to eliminate duplicates Q: 12 21.085 2.236 0.489 0.849 1.000 0.727 CB 1.415 12 residues pruned to eliminate duplicates R: 13 21.000 1.787 0.949 0.904 1.000 0.667 CB 1.240 S: 9 11.504 2.011 0.409 0.590 0.875 0.750 N 1.504 9 residues pruned to eliminate duplicates T: 8 24.151 2.086 1.105 0.888 1.000 0.857 CA 1.498 8 residues pruned to eliminate duplicates U: 16 23.375 1.963 0.693 0.836 0.867 0.800 N 1.569 19 residues pruned to eliminate duplicates V: 17 21.025 1.953 0.447 0.830 0.938 0.750 CB 1.491 17 residues pruned to eliminate duplicates W: 12 17.684 1.867 0.818 0.874 0.909 0.636 N 1.257 12 residues pruned to eliminate duplicates X: 10 31.440 1.987 1.679 0.834 1.000 0.778 CA 1.476 10 residues pruned to eliminate duplicates Y: 9 17.887 1.852 0.649 0.868 1.000 1.000 CA 1.514 9 residues pruned to eliminate duplicates Z: 7 8.054 1.871 -0.004 0.854 1.000 0.833 CB 1.303 8 residues pruned to eliminate duplicates Z: 7 10.245 2.120 0.714 0.501 0.667 0.500 O 1.725 Z: 6 2.882 1.480 0.775 0.421 0.800 0.400 C 0.666 Z: 8 8.120 1.990 0.348 0.776 0.857 0.857 CB 1.046 8 residues pruned to eliminate duplicates Z: 18 10.469 1.706 0.358 0.465 0.824 0.647 N 1.380 17 residues pruned to eliminate duplicates Z: 15 18.265 1.889 0.650 0.750 0.929 0.714 CB 1.350 13 residues pruned to eliminate duplicates Z: 15 16.104 1.839 0.643 0.593 0.857 0.643 CA 1.521 13 residues pruned to eliminate duplicates Z: 7 4.022 1.582 0.512 0.395 0.667 0.500 CB 1.150 Z: 9 14.472 1.833 0.955 0.704 0.750 0.750 O 1.582 9 residues pruned to eliminate duplicates Z: 11 5.489 1.563 0.679 0.217 0.700 0.300 N 1.318 Z: 18 20.419 2.080 0.560 0.810 0.941 0.529 CB 1.238 13 residues pruned to eliminate duplicates Z: 6 4.725 1.659 -0.188 0.805 1.000 0.600 CB 1.202 5 residues pruned to eliminate duplicates Z: 12 9.478 1.744 0.501 0.558 0.909 0.636 CB 1.135 Z: 14 17.633 1.893 0.651 0.762 0.923 0.538 CB 1.342 14 residues pruned to eliminate duplicates Z: 12 16.276 1.896 0.309 0.788 1.000 0.818 N 1.534 11 residues pruned to eliminate duplicates Z: 10 11.222 1.879 0.413 0.771 0.889 0.778 CB 1.246 10 residues pruned to eliminate duplicates Z: 14 19.339 1.977 0.726 0.767 0.923 0.462 N 1.345 14 residues pruned to eliminate duplicates Z: 18 16.641 1.895 1.108 0.854 0.882 0.529 CB 0.846 18 residues pruned to eliminate duplicates Z: 6 2.713 1.733 0.177 0.656 1.000 0.600 CB 0.514 Z: 13 5.776 1.653 0.605 0.339 0.583 0.417 CB 1.285 13 residues pruned to eliminate duplicates Z: 6 10.536 1.791 0.391 0.890 1.000 1.000 CB 1.361 7 1.479 1.038 0.449 0.413 1.000 0.667 CB 0.440 ? Z: 12 17.555 1.938 0.403 0.891 0.909 0.818 N 1.539 12 residues pruned to eliminate duplicates Z: 17 20.577 1.883 0.705 0.778 0.875 0.500 N 1.433 17 residues pruned to eliminate duplicates Z: 9 8.528 1.742 0.209 0.596 1.000 0.625 N 1.307 9 residues pruned to eliminate duplicates Z: 12 18.948 1.837 0.594 0.816 1.000 0.909 CA 1.482 12 residues pruned to eliminate duplicates Z: 14 15.266 1.950 0.687 0.848 0.923 0.692 CB 1.034 14 residues pruned to eliminate duplicates Z: 7 2.295 1.384 0.358 0.304 0.667 0.500 N 0.930 Z: 8 11.739 1.727 0.372 0.892 1.000 0.857 CB 1.346 8 residues pruned to eliminate duplicates Z: 14 24.765 2.094 0.725 0.799 1.000 0.769 CB 1.465 18 residues pruned to eliminate duplicates Z: 15 8.767 1.699 0.477 0.464 0.786 0.571 N 1.232 12 residues pruned to eliminate duplicates Z: 14 15.564 1.694 0.699 0.854 1.000 0.923 CB 1.108 14 residues pruned to eliminate duplicates Z: 11 9.003 1.803 0.597 0.596 0.900 0.600 CB 1.002 14 residues pruned to eliminate duplicates Z: 9 9.366 1.742 0.345 0.825 1.000 0.875 CB 1.067 7 residues pruned to eliminate duplicates Z: 7 2.462 1.379 0.189 0.388 0.833 0.833 N 0.828 Z: 12 2.566 1.556 0.327 0.088 0.545 0.273 CB 1.169 Z: 9 6.299 1.652 0.564 0.396 0.875 0.375 CB 1.099 9 residues pruned to eliminate duplicates Z: 10 8.955 1.843 0.760 0.352 0.778 0.444 O 1.389 10 residues pruned to eliminate duplicates Z: 6 3.335 1.397 0.212 0.640 1.000 0.400 CB 0.773 Z: 10 16.337 1.933 0.889 0.666 0.889 0.889 CA 1.439 10 residues pruned to eliminate duplicates Z: 14 10.256 1.781 0.281 0.510 0.923 0.615 CB 1.338 12 residues pruned to eliminate duplicates Z: 6 3.815 1.440 0.564 0.382 0.800 0.600 CB 1.074 Z: 6 3.855 1.313 0.569 0.670 0.800 0.600 N 0.894 Z: 9 2.731 1.379 0.752 0.387 0.875 0.500 CB 0.515 9 residues pruned to eliminate duplicates 6 0.999 0.961 0.560 0.466 0.600 0.600 O 0.514 ? Z: 7 6.715 1.493 0.431 0.829 1.000 0.833 CB 0.966 Z: 6 5.149 1.354 0.791 0.299 1.000 0.600 O 1.188 Z: 9 10.395 1.852 0.438 0.569 1.000 0.875 N 1.290 7 residues pruned to eliminate duplicates Z: 11 4.287 1.499 0.398 0.355 0.700 0.500 CB 1.080 Z: 6 4.892 1.613 0.906 0.292 0.800 0.400 CB 1.123 7 1.616 1.546 -0.249 0.103 1.000 0.667 CB 0.943 ? Z: 15 8.806 1.734 0.365 0.537 0.857 0.786 N 1.119 15 residues pruned to eliminate duplicates Z: 11 16.354 1.938 0.596 0.797 0.800 0.600 N 1.612 11 residues pruned to eliminate duplicates 6 1.970 1.229 0.339 0.383 0.800 0.600 CB 0.758 ? Z: 12 15.931 1.907 0.487 0.867 0.818 0.636 CB 1.515 12 residues pruned to eliminate duplicates Z: 6 3.759 1.431 0.717 0.525 0.800 0.400 CB 0.835 Using tripeptides from previous cycle as seeds Z: 7 4.480 1.683 0.739 0.272 1.000 0.667 CA 0.809 7 residues pruned to eliminate duplicates Z: 10 15.966 2.136 0.818 0.339 1.000 0.444 CA 1.634 10 residues pruned to eliminate duplicates Z: 6 5.556 2.053 0.837 0.274 0.800 0.200 CA 1.065 6 residues pruned to eliminate duplicates Z: 11 8.225 1.979 0.357 0.214 0.900 0.300 CB 1.506 11 residues pruned to eliminate duplicates Z: 11 11.205 1.939 0.530 0.496 0.800 0.700 CB 1.498 11 residues pruned to eliminate duplicates Z: 13 15.021 2.151 0.309 0.783 1.000 0.750 CB 1.201 13 residues pruned to eliminate duplicates Z: 14 13.802 2.088 0.495 0.664 0.846 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 19 11.378 2.034 0.221 0.589 0.889 0.444 CB 1.115 19 residues pruned to eliminate duplicates Z: 14 19.441 2.171 0.776 0.623 0.923 0.538 CB 1.350 14 residues pruned to eliminate duplicates Z: 17 15.389 2.129 0.429 0.640 0.812 0.500 CB 1.365 17 residues pruned to eliminate duplicates Z: 16 12.341 2.072 0.071 0.587 0.933 0.600 CB 1.414 16 residues pruned to eliminate duplicates Z: 11 14.012 2.146 0.547 0.700 1.000 0.700 CB 1.112 11 residues pruned to eliminate duplicates Z: 19 17.979 2.033 0.561 0.607 0.944 0.667 CB 1.277 19 residues pruned to eliminate duplicates Z: 13 16.542 2.210 0.308 0.751 1.000 0.833 CB 1.321 13 residues pruned to eliminate duplicates Z: 10 15.022 1.974 0.695 0.705 0.889 0.556 CA 1.397 10 residues pruned to eliminate duplicates Z: 16 14.106 2.017 0.572 0.745 0.867 0.667 CB 1.064 16 residues pruned to eliminate duplicates Z: 21 17.002 1.963 0.568 0.757 0.950 0.650 CB 1.035 21 residues pruned to eliminate duplicates Z: 17 9.905 1.789 0.653 0.410 0.875 0.438 CB 1.052 17 residues pruned to eliminate duplicates Z: 9 6.037 1.566 0.472 0.516 0.875 0.375 CB 1.041 8 residues pruned to eliminate duplicates Z: 19 18.597 2.077 0.550 0.812 0.889 0.556 CB 1.168 27 residues pruned to eliminate duplicates Z: 16 10.146 1.867 0.666 0.451 0.667 0.267 CB 1.329 16 residues pruned to eliminate duplicates Z: 7 4.835 1.880 -0.024 0.553 1.000 0.833 CB 1.022 7 residues pruned to eliminate duplicates Z: 7 6.258 1.833 0.104 0.684 1.000 1.000 CB 1.066 8 residues pruned to eliminate duplicates Z: 7 8.559 2.062 0.039 0.833 1.000 1.000 CB 1.224 7 residues pruned to eliminate duplicates Z: 7 5.706 1.850 0.110 0.722 0.833 0.833 CB 1.113 7 residues pruned to eliminate duplicates Z: 8 7.275 1.778 0.312 0.712 0.857 0.429 CB 1.134 8 residues pruned to eliminate duplicates Z: 8 10.383 1.834 0.321 0.848 1.000 1.000 CB 1.202 8 residues pruned to eliminate duplicates Z: 9 9.883 1.819 0.374 0.821 1.000 1.000 CB 1.058 9 residues pruned to eliminate duplicates Z: 10 8.369 1.676 0.464 0.622 0.889 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 19 10.023 1.783 0.187 0.380 0.944 0.333 CB 1.343 19 residues pruned to eliminate duplicates Z: 23 8.623 1.608 0.421 0.381 0.818 0.455 CB 1.116 23 residues pruned to eliminate duplicates Z: 19 10.173 1.782 0.292 0.476 0.889 0.667 CB 1.200 19 residues pruned to eliminate duplicates Z: 20 9.468 1.754 0.215 0.353 0.947 0.526 CB 1.262 20 residues pruned to eliminate duplicates Z: 23 8.472 1.750 0.207 0.280 0.773 0.409 CB 1.419 23 residues pruned to eliminate duplicates Z: 33 11.503 1.838 0.344 0.362 0.719 0.406 CB 1.329 58 residues pruned to eliminate duplicates Z: 6 3.377 1.840 0.292 0.446 0.600 0.400 CB 1.119 Z: 6 2.248 1.633 -0.203 0.303 0.800 0.400 CB 1.202 Z: 7 4.623 1.577 0.173 0.424 0.833 0.333 N 1.324 6 residues pruned to eliminate duplicates Z: 6 3.203 1.583 0.110 0.466 1.000 0.600 N 0.844 5 residues pruned to eliminate duplicates Z: 19 20.363 1.888 0.505 0.706 1.000 0.667 N 1.401 19 residues pruned to eliminate duplicates Z: 14 15.977 2.078 0.395 0.541 0.846 0.538 CB 1.735 14 residues pruned to eliminate duplicates Z: 19 12.368 1.974 0.330 0.413 0.889 0.444 N 1.369 18 residues pruned to eliminate duplicates Z: 16 25.394 1.989 0.647 0.848 1.000 0.800 N 1.485 16 residues pruned to eliminate duplicates Z: 18 20.206 2.022 0.500 0.696 0.882 0.706 N 1.531 18 residues pruned to eliminate duplicates Z: 34 21.773 1.898 0.429 0.577 0.909 0.636 N 1.428 34 residues pruned to eliminate duplicates Z: 32 21.305 1.964 0.396 0.579 0.839 0.581 N 1.543 32 residues pruned to eliminate duplicates Z: 21 18.737 1.998 0.403 0.597 0.950 0.550 N 1.435 21 residues pruned to eliminate duplicates Z: 31 22.006 1.966 0.316 0.590 0.967 0.633 CB 1.475 31 residues pruned to eliminate duplicates Z: 15 20.511 2.097 0.674 0.636 0.786 0.714 CB 1.749 15 residues pruned to eliminate duplicates Z: 17 18.258 1.906 0.341 0.846 0.875 0.812 CB 1.516 17 residues pruned to eliminate duplicates Z: 9 13.245 2.059 0.662 0.667 0.875 0.875 CB 1.341 9 residues pruned to eliminate duplicates Z: 16 22.419 2.022 0.538 0.866 0.867 0.800 CB 1.572 16 residues pruned to eliminate duplicates Z: 11 13.470 1.961 0.945 0.531 0.900 0.300 CB 1.204 11 residues pruned to eliminate duplicates Z: 13 20.062 1.914 0.643 0.892 0.917 0.833 CB 1.444 13 residues pruned to eliminate duplicates Z: 37 17.330 1.815 0.487 0.473 0.806 0.500 N 1.366 31 residues pruned to eliminate duplicates Z: 6 2.796 1.652 0.599 0.258 0.600 0.200 N 1.040 6 residues pruned to eliminate duplicates Z: 11 8.777 1.774 0.304 0.461 0.900 0.700 N 1.386 11 residues pruned to eliminate duplicates Z: 15 10.139 1.769 0.411 0.451 0.929 0.571 CB 1.230 15 residues pruned to eliminate duplicates Z: 6 2.805 1.349 0.533 0.255 1.000 0.600 N 0.803 6 residues pruned to eliminate duplicates Z: 16 9.800 1.701 0.438 0.416 0.933 0.600 CB 1.210 14 residues pruned to eliminate duplicates Z: 13 18.592 1.881 0.892 0.631 0.917 0.667 CA 1.454 14 residues pruned to eliminate duplicates Z: 14 19.318 1.815 0.846 0.737 0.923 0.692 CA 1.401 14 residues pruned to eliminate duplicates Z: 17 24.039 1.909 1.034 0.616 1.000 0.500 CA 1.387 16 residues pruned to eliminate duplicates Z: 13 20.900 1.946 0.641 0.823 1.000 0.750 CA 1.429 13 residues pruned to eliminate duplicates Z: 15 20.290 1.897 0.749 0.694 0.929 0.500 CA 1.474 15 residues pruned to eliminate duplicates Z: 15 20.850 1.923 0.790 0.759 0.929 0.786 N 1.385 15 residues pruned to eliminate duplicates Z: 10 19.894 2.045 1.103 0.764 0.889 0.778 CB 1.372 10 residues pruned to eliminate duplicates Z: 13 17.968 1.949 1.017 0.648 0.833 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 9 23.053 2.173 0.826 0.737 1.000 0.875 CB 1.660 9 residues pruned to eliminate duplicates Z: 10 17.261 2.014 0.797 0.660 0.889 0.556 CB 1.542 10 residues pruned to eliminate duplicates Z: 11 23.691 2.046 1.184 0.780 0.900 0.800 CB 1.455 11 residues pruned to eliminate duplicates Z: 12 22.393 1.967 0.858 0.904 0.909 0.727 CB 1.447 12 residues pruned to eliminate duplicates Z: 10 21.765 2.071 0.840 0.872 1.000 0.667 CB 1.388 10 residues pruned to eliminate duplicates Z: 10 20.691 2.042 1.053 0.813 0.889 0.778 CB 1.409 10 residues pruned to eliminate duplicates Z: 6 6.618 1.959 0.061 0.705 0.800 0.600 N 1.478 5 residues pruned to eliminate duplicates Z: 7 10.717 1.783 0.653 0.780 0.833 0.667 N 1.392 7 residues pruned to eliminate duplicates Z: 7 9.623 1.825 0.455 0.730 0.833 0.667 CB 1.444 7 residues pruned to eliminate duplicates Z: 8 7.164 1.682 0.291 0.575 1.000 0.571 N 1.159 7 residues pruned to eliminate duplicates Z: 7 8.840 1.807 0.238 0.832 1.000 0.833 CB 1.211 7 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 6 B: 14 C: 10 D: 8 E: 37 F: 16 G: 17 H: 8 CC for partial structure against native data = 20.42 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.494, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.641, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.645, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.645, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.645, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.644, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1074 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.941 1.982 0.444 0.737 0.875 0.750 CB 0.678 B: 16 16.465 1.920 0.551 0.841 1.000 0.867 CB 1.064 C: 12 7.351 1.879 0.549 0.443 0.727 0.636 N 1.111 D: 8 9.583 1.942 -0.130 0.857 1.000 0.857 CA 1.580 E: 11 17.034 2.021 0.743 0.819 1.000 0.900 CB 1.160 F: 12 5.035 1.684 0.702 0.241 0.545 0.455 N 1.309 12 residues pruned to eliminate duplicates G: 19 17.447 1.799 0.714 0.816 0.944 0.778 CB 1.073 16 residues pruned to eliminate duplicates H: 10 15.153 1.889 0.425 0.767 1.000 0.444 CB 1.481 8 residues pruned to eliminate duplicates I: 24 10.302 1.623 0.499 0.379 0.826 0.522 CB 1.216 J: 12 7.887 1.689 0.115 0.728 0.909 0.727 CB 1.131 12 residues pruned to eliminate duplicates K: 10 10.034 1.916 -0.104 0.804 1.000 0.889 CB 1.494 10 residues pruned to eliminate duplicates L: 12 8.580 1.960 0.340 0.447 0.727 0.364 CB 1.430 13 residues pruned to eliminate duplicates M: 15 7.180 1.658 0.828 0.352 0.786 0.286 CB 0.946 N: 9 18.552 2.071 0.890 0.822 0.875 0.625 CB 1.449 10 residues pruned to eliminate duplicates O: 16 24.059 1.967 0.591 0.809 1.000 0.600 CB 1.517 9 residues pruned to eliminate duplicates P: 11 24.320 1.960 1.086 0.843 1.000 0.700 CA 1.401 10 residues pruned to eliminate duplicates Q: 15 14.042 1.827 0.585 0.772 0.857 0.643 CB 1.188 10 residues pruned to eliminate duplicates R: 12 17.604 1.950 0.861 0.868 1.000 0.909 CB 1.069 12 residues pruned to eliminate duplicates S: 10 19.052 1.994 0.993 0.899 0.889 0.667 CB 1.285 10 residues pruned to eliminate duplicates T: 16 18.987 1.981 0.372 0.844 0.867 0.867 CB 1.548 16 residues pruned to eliminate duplicates U: 13 6.635 1.764 0.506 0.217 0.833 0.500 CB 1.206 7 residues pruned to eliminate duplicates V: 13 18.253 1.833 0.705 0.870 0.917 0.583 CB 1.343 23 residues pruned to eliminate duplicates W: 15 20.044 1.972 0.600 0.821 0.929 0.786 CB 1.384 15 residues pruned to eliminate duplicates X: 7 7.482 1.944 -0.194 0.891 1.000 1.000 CB 1.401 7 residues pruned to eliminate duplicates Y: 10 14.471 2.067 0.746 0.565 0.889 0.667 CB 1.412 10 residues pruned to eliminate duplicates Z: 10 16.606 1.934 0.825 0.790 0.889 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 16 19.441 2.025 0.587 0.794 0.800 0.667 CB 1.508 16 residues pruned to eliminate duplicates Z: 13 17.505 2.046 0.275 0.809 1.000 0.667 CB 1.480 13 residues pruned to eliminate duplicates Z: 6 14.606 2.107 0.600 0.620 1.000 0.600 O 1.730 6 residues pruned to eliminate duplicates Z: 10 10.791 1.782 0.828 0.670 0.778 0.444 CB 1.213 11 residues pruned to eliminate duplicates Z: 8 2.377 1.422 0.267 0.354 0.857 0.571 CB 0.681 Z: 9 6.072 1.876 0.362 0.797 1.000 0.625 CB 0.648 9 residues pruned to eliminate duplicates Z: 13 6.209 1.777 0.271 0.503 0.667 0.500 CB 1.187 13 residues pruned to eliminate duplicates Z: 10 13.979 1.994 0.286 0.801 1.000 1.000 CB 1.396 10 residues pruned to eliminate duplicates Z: 20 9.939 1.662 0.339 0.449 0.895 0.526 CB 1.207 20 residues pruned to eliminate duplicates Z: 10 16.224 1.947 0.798 0.851 0.889 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 11 8.956 1.713 0.775 0.511 0.800 0.500 N 1.151 10 residues pruned to eliminate duplicates Z: 13 11.538 2.083 0.812 0.655 0.833 0.583 CB 0.917 13 residues pruned to eliminate duplicates Z: 6 4.323 1.643 0.110 0.538 0.800 0.600 CB 1.276 Z: 13 18.092 2.019 0.661 0.772 1.000 0.667 CB 1.225 13 residues pruned to eliminate duplicates 6 1.323 1.608 -0.168 0.317 0.600 0.400 CB 0.903 ? Z: 7 8.705 1.955 0.249 0.798 0.833 0.500 CB 1.345 Z: 6 12.947 1.931 0.511 0.842 1.000 0.600 CB 1.478 6 residues pruned to eliminate duplicates Z: 7 9.607 1.841 0.318 0.855 0.833 0.833 CA 1.431 7 residues pruned to eliminate duplicates Z: 18 6.620 1.579 0.389 0.295 0.765 0.647 CB 1.204 Z: 13 6.875 1.764 0.276 0.429 0.750 0.583 CB 1.265 13 residues pruned to eliminate duplicates Z: 6 3.554 1.848 0.304 0.725 0.800 0.600 CB 0.673 Z: 15 15.754 1.934 0.508 0.806 0.929 0.857 CB 1.190 15 residues pruned to eliminate duplicates Z: 12 18.672 1.826 0.552 0.856 1.000 0.818 CB 1.465 12 residues pruned to eliminate duplicates Z: 7 10.238 1.731 0.526 0.768 1.000 1.000 CB 1.248 7 residues pruned to eliminate duplicates Z: 17 15.842 1.914 0.573 0.742 0.875 0.688 CB 1.211 17 residues pruned to eliminate duplicates Z: 11 4.641 1.721 0.119 0.289 0.900 0.400 CB 1.073 Z: 6 3.985 1.503 0.221 0.586 1.000 0.400 N 0.895 6 residues pruned to eliminate duplicates Z: 12 5.515 1.750 -0.072 0.330 0.909 0.727 CB 1.355 12 residues pruned to eliminate duplicates Z: 16 16.797 1.927 0.329 0.773 0.933 0.867 CB 1.426 16 residues pruned to eliminate duplicates Z: 6 13.008 2.162 0.361 0.652 1.000 0.800 CB 1.715 6 residues pruned to eliminate duplicates Z: 18 11.744 1.879 0.410 0.632 0.882 0.706 CB 1.076 18 residues pruned to eliminate duplicates Z: 6 4.528 1.460 0.696 0.345 1.000 0.400 CA 0.968 Z: 9 4.984 1.751 0.488 0.299 0.625 0.500 O 1.354 9 residues pruned to eliminate duplicates Z: 14 18.275 1.988 0.542 0.855 1.000 0.846 CB 1.221 14 residues pruned to eliminate duplicates Z: 12 7.412 1.771 0.297 0.602 0.818 0.727 CB 1.079 9 residues pruned to eliminate duplicates Z: 9 4.336 1.548 0.168 0.725 0.875 0.750 CB 0.791 Z: 9 3.124 1.640 0.288 0.325 0.625 0.250 CB 1.014 9 residues pruned to eliminate duplicates Z: 15 9.116 1.754 0.342 0.440 0.786 0.786 CB 1.402 21 residues pruned to eliminate duplicates Z: 7 4.401 1.560 0.364 0.542 0.833 0.833 CB 0.973 3 residues pruned to eliminate duplicates Z: 7 9.798 1.919 0.358 0.582 0.833 0.667 N 1.702 7 residues pruned to eliminate duplicates Z: 8 5.233 1.845 0.396 0.819 0.857 0.286 CB 0.679 8 residues pruned to eliminate duplicates 6 1.876 1.268 0.292 0.471 0.800 0.600 CB 0.659 ? 6 1.714 1.375 0.341 0.297 0.600 0.600 CB 0.869 ? Z: 7 8.449 1.629 0.913 0.709 1.000 0.500 CB 0.915 Z: 7 2.292 1.142 0.319 0.511 0.667 0.500 O 0.922 Z: 7 3.893 1.549 0.577 0.364 0.833 0.500 CB 0.903 Z: 16 8.110 1.689 0.411 0.382 0.800 0.667 CB 1.245 16 residues pruned to eliminate duplicates 8 1.992 1.582 0.423 0.445 0.857 0.429 CB 0.413 ? 6 0.252 1.222 0.305 0.355 0.600 0.600 CB 0.138 ? Z: 10 9.104 1.847 0.505 0.680 0.889 0.667 CB 1.041 10 residues pruned to eliminate duplicates Z: 10 3.376 1.700 0.122 0.310 0.667 0.333 CB 1.092 Z: 10 3.698 1.404 0.385 0.322 0.778 0.444 CB 0.991 Z: 6 3.058 1.403 0.739 0.344 0.800 0.600 CA 0.830 Z: 12 13.438 1.885 0.868 0.699 0.909 0.727 CB 1.056 12 residues pruned to eliminate duplicates Z: 14 16.126 1.964 0.610 0.706 0.923 0.615 CB 1.270 14 residues pruned to eliminate duplicates Z: 10 5.516 1.579 0.600 0.795 1.000 0.667 CB 0.562 Z: 9 4.829 1.584 0.170 0.377 0.875 0.375 N 1.201 9 residues pruned to eliminate duplicates Z: 9 2.023 1.621 0.239 0.331 0.750 0.375 CB 0.571 Z: 15 14.398 1.818 0.534 0.590 0.929 0.500 CB 1.363 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.478 1.476 0.665 0.213 0.714 0.571 CB 1.050 Z: 13 19.023 2.015 0.786 0.728 1.000 0.417 CB 1.242 13 residues pruned to eliminate duplicates Z: 13 16.018 2.049 0.535 0.740 0.917 0.667 CB 1.294 13 residues pruned to eliminate duplicates Z: 13 22.069 2.092 0.648 0.772 1.000 0.750 CB 1.452 13 residues pruned to eliminate duplicates Z: 15 12.206 1.976 0.521 0.612 0.857 0.571 CB 1.139 15 residues pruned to eliminate duplicates Z: 12 13.830 2.063 0.384 0.655 1.000 0.545 CB 1.263 12 residues pruned to eliminate duplicates Z: 13 14.742 2.110 0.530 0.725 0.917 0.750 CB 1.174 13 residues pruned to eliminate duplicates Z: 9 14.024 2.108 0.746 0.727 0.875 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 13 13.689 1.879 0.594 0.509 0.917 0.833 CB 1.427 13 residues pruned to eliminate duplicates Z: 12 17.119 2.094 0.570 0.738 1.000 0.636 CB 1.268 12 residues pruned to eliminate duplicates Z: 16 14.824 1.911 0.536 0.545 0.933 0.667 CB 1.337 16 residues pruned to eliminate duplicates Z: 11 11.663 1.788 0.809 0.557 1.000 0.500 CA 1.079 11 residues pruned to eliminate duplicates Z: 10 12.359 1.983 0.404 0.659 0.889 0.667 CB 1.436 10 residues pruned to eliminate duplicates Z: 11 11.637 1.966 0.696 0.344 0.900 0.700 N 1.452 11 residues pruned to eliminate duplicates Z: 9 6.183 1.597 1.047 0.217 1.000 0.375 N 0.933 7 residues pruned to eliminate duplicates 6 1.924 1.776 0.694 0.255 0.400 0.200 CA 0.947 ? Z: 7 4.608 1.908 0.463 0.338 0.833 0.500 CA 0.965 7 residues pruned to eliminate duplicates Z: 12 10.034 2.022 0.470 0.381 0.909 0.273 CB 1.270 12 residues pruned to eliminate duplicates Z: 9 13.458 2.091 0.397 0.562 0.875 0.500 CB 1.752 9 residues pruned to eliminate duplicates Z: 10 12.920 2.086 0.603 0.517 0.889 0.667 CB 1.426 Z: 8 11.763 2.045 -0.004 0.839 1.000 0.857 CB 1.631 8 residues pruned to eliminate duplicates Z: 8 6.520 1.951 0.198 0.601 0.857 0.857 CB 1.117 8 residues pruned to eliminate duplicates Z: 11 10.031 1.855 0.093 0.631 1.000 0.600 CB 1.383 11 residues pruned to eliminate duplicates Z: 9 12.531 1.930 0.151 0.791 1.000 0.875 CA 1.545 9 residues pruned to eliminate duplicates Z: 11 11.740 1.838 0.122 0.649 1.000 0.700 CB 1.567 11 residues pruned to eliminate duplicates Z: 10 10.225 1.948 0.117 0.761 0.889 0.889 CB 1.398 10 residues pruned to eliminate duplicates Z: 20 7.316 1.642 0.237 0.360 0.737 0.526 CB 1.304 20 residues pruned to eliminate duplicates Z: 11 5.499 1.651 0.390 0.345 0.800 0.400 CB 1.120 22 residues pruned to eliminate duplicates Z: 6 2.980 1.434 0.555 0.335 1.000 0.600 N 0.716 6 residues pruned to eliminate duplicates Z: 19 12.945 1.766 0.520 0.463 0.944 0.611 N 1.249 21 residues pruned to eliminate duplicates Z: 6 5.575 1.897 0.410 0.422 0.800 0.400 CB 1.264 Z: 9 6.549 1.544 0.554 0.598 0.750 0.250 N 1.171 Z: 6 2.311 1.279 -0.068 0.700 0.800 0.600 CA 0.903 6 residues pruned to eliminate duplicates Z: 11 4.480 1.813 0.232 0.149 0.700 0.200 CB 1.397 20 residues pruned to eliminate duplicates Z: 22 11.050 1.795 0.469 0.387 0.810 0.381 CB 1.274 22 residues pruned to eliminate duplicates Z: 29 13.390 1.760 0.499 0.381 0.821 0.464 CB 1.325 29 residues pruned to eliminate duplicates Z: 18 22.333 1.929 0.619 0.766 1.000 0.765 CB 1.370 18 residues pruned to eliminate duplicates Z: 21 15.595 1.882 0.647 0.372 0.850 0.450 CB 1.518 21 residues pruned to eliminate duplicates Z: 16 4.192 1.728 0.400 0.220 0.733 0.400 N 0.848 16 residues pruned to eliminate duplicates Z: 13 8.118 1.948 0.475 0.326 0.833 0.417 N 1.185 13 residues pruned to eliminate duplicates Z: 9 7.543 1.820 0.635 0.360 0.750 0.500 CB 1.390 9 residues pruned to eliminate duplicates Z: 22 22.160 1.956 0.502 0.630 1.000 0.714 CB 1.458 22 residues pruned to eliminate duplicates Z: 17 20.131 1.962 0.493 0.780 0.875 0.688 CB 1.534 17 residues pruned to eliminate duplicates Z: 12 13.477 1.984 0.430 0.666 0.818 0.636 CB 1.501 12 residues pruned to eliminate duplicates Z: 14 12.826 1.884 0.604 0.656 0.846 0.538 CB 1.204 14 residues pruned to eliminate duplicates Z: 21 12.443 1.943 0.126 0.587 0.900 0.650 CB 1.300 21 residues pruned to eliminate duplicates Z: 11 11.223 1.826 0.479 0.620 0.900 0.600 CB 1.304 11 residues pruned to eliminate duplicates Z: 13 10.974 1.813 0.816 0.455 0.917 0.417 CB 1.099 13 residues pruned to eliminate duplicates Z: 19 12.797 1.895 0.608 0.374 0.889 0.444 CB 1.274 19 residues pruned to eliminate duplicates Z: 10 14.642 2.016 0.922 0.594 0.889 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 8 14.954 2.123 0.905 0.589 0.857 0.714 CA 1.497 8 residues pruned to eliminate duplicates 6 1.867 1.482 0.379 0.225 0.800 0.400 CB 0.705 ? Z: 17 9.986 1.747 0.523 0.361 0.875 0.562 N 1.244 15 residues pruned to eliminate duplicates Z: 6 3.679 1.741 0.603 0.405 0.600 0.400 CB 1.086 6 residues pruned to eliminate duplicates Z: 15 9.966 1.826 0.461 0.385 0.857 0.571 N 1.317 17 residues pruned to eliminate duplicates Z: 7 3.762 1.262 0.302 0.395 1.000 0.667 CB 1.045 7 residues pruned to eliminate duplicates Z: 10 8.489 1.835 0.277 0.373 1.000 0.667 CB 1.383 9 residues pruned to eliminate duplicates Z: 18 7.861 1.700 0.332 0.399 0.882 0.471 CB 1.061 16 residues pruned to eliminate duplicates Z: 15 11.488 1.787 0.315 0.669 1.000 0.786 CB 1.118 20 residues pruned to eliminate duplicates Z: 15 21.540 2.021 0.557 0.768 1.000 0.786 CA 1.443 20 residues pruned to eliminate duplicates Z: 15 17.197 1.923 0.457 0.692 1.000 0.571 CB 1.376 14 residues pruned to eliminate duplicates Z: 15 21.513 1.947 0.641 0.733 1.000 0.786 CA 1.460 15 residues pruned to eliminate duplicates Z: 15 25.353 1.941 0.900 0.719 1.000 0.786 CA 1.508 15 residues pruned to eliminate duplicates Z: 13 27.911 2.036 0.953 0.850 1.000 0.667 CB 1.501 13 residues pruned to eliminate duplicates Z: 11 20.659 2.080 1.022 0.716 0.900 0.800 CB 1.420 11 residues pruned to eliminate duplicates Z: 14 10.773 1.856 0.592 0.583 0.769 0.615 N 1.213 14 residues pruned to eliminate duplicates Z: 14 13.622 1.951 0.916 0.522 0.923 0.538 CB 1.072 14 residues pruned to eliminate duplicates Z: 11 18.639 2.083 0.817 0.705 0.900 0.400 CB 1.436 11 residues pruned to eliminate duplicates Z: 10 21.640 2.074 0.920 0.788 0.889 0.778 N 1.582 10 residues pruned to eliminate duplicates Z: 12 13.490 1.948 0.873 0.730 0.909 0.727 CB 0.997 12 residues pruned to eliminate duplicates Z: 11 22.745 2.021 1.113 0.762 0.900 0.600 CB 1.484 11 residues pruned to eliminate duplicates Z: 9 28.787 2.172 1.114 0.883 1.000 1.000 CB 1.603 9 residues pruned to eliminate duplicates Z: 10 5.689 1.727 0.245 0.505 0.778 0.556 CB 1.128 10 residues pruned to eliminate duplicates Z: 10 5.997 1.734 0.301 0.565 0.778 0.556 CB 1.069 10 residues pruned to eliminate duplicates Z: 7 11.558 1.995 0.151 0.810 1.000 0.833 CB 1.569 7 residues pruned to eliminate duplicates Z: 8 8.289 1.749 0.124 0.830 0.857 0.714 CB 1.397 7 residues pruned to eliminate duplicates Z: 6 13.091 2.016 0.409 0.859 1.000 0.800 CB 1.516 6 residues pruned to eliminate duplicates Z: 9 9.023 1.596 0.440 0.886 1.000 0.750 CB 1.002 10 residues pruned to eliminate duplicates 128 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 19 D: 13 E: 40 F: 17 G: 16 H: 7 CC for partial structure against native data = 22.42 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.503, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.584, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.643, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.645, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.642, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1120 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.323 1.922 0.179 0.637 0.714 0.429 CB 1.504 B: 14 12.278 1.801 0.199 0.890 1.000 0.692 CB 1.135 C: 8 9.515 2.030 0.131 0.748 0.857 0.714 CB 1.464 8 residues pruned to eliminate duplicates D: 15 18.508 1.999 0.509 0.835 0.786 0.714 N 1.562 E: 10 5.353 1.850 0.123 0.527 0.778 0.667 CB 1.075 F: 11 11.960 1.987 0.648 0.551 0.800 0.500 CB 1.374 G: 8 7.020 1.920 -0.347 0.843 1.000 0.857 CB 1.576 8 residues pruned to eliminate duplicates H: 13 10.768 1.905 0.255 0.875 1.000 0.833 CB 0.946 13 residues pruned to eliminate duplicates I: 9 16.887 1.992 0.868 0.888 0.875 0.875 CB 1.321 8 residues pruned to eliminate duplicates J: 16 20.479 1.951 0.447 0.828 1.000 0.733 CB 1.410 16 residues pruned to eliminate duplicates K: 15 17.827 1.993 0.399 0.825 0.786 0.714 N 1.641 15 residues pruned to eliminate duplicates L: 17 20.494 1.906 0.593 0.860 0.875 0.688 CB 1.418 17 residues pruned to eliminate duplicates M: 10 8.256 2.015 0.606 0.453 0.667 0.556 CB 1.339 10 residues pruned to eliminate duplicates N: 11 6.638 1.616 0.533 0.454 0.700 0.500 CB 1.269 11 residues pruned to eliminate duplicates O: 9 11.171 1.916 0.755 0.830 0.875 0.875 CB 1.009 P: 20 15.975 1.767 0.499 0.771 0.947 0.684 CB 1.150 14 residues pruned to eliminate duplicates Q: 10 11.155 1.948 0.455 0.520 0.778 0.667 CA 1.653 10 residues pruned to eliminate duplicates R: 15 12.472 1.852 0.612 0.800 0.929 0.714 CB 0.925 15 residues pruned to eliminate duplicates S: 9 11.113 2.030 0.641 0.777 0.875 0.750 CB 1.056 T: 8 8.656 1.864 0.289 0.806 0.857 0.714 CB 1.217 U: 6 11.437 1.698 1.066 0.734 1.000 0.600 N 1.182 6 residues pruned to eliminate duplicates V: 11 5.768 1.791 0.623 0.382 0.700 0.200 CB 1.016 11 residues pruned to eliminate duplicates W: 16 21.375 1.977 0.720 0.776 0.933 0.733 CB 1.363 16 residues pruned to eliminate duplicates X: 9 10.891 1.839 1.024 0.833 0.875 0.500 CB 0.886 9 residues pruned to eliminate duplicates Y: 13 15.486 1.928 0.783 0.511 0.917 0.417 CB 1.402 11 residues pruned to eliminate duplicates Z: 16 17.708 1.886 0.412 0.876 0.933 0.867 CB 1.336 16 residues pruned to eliminate duplicates Z: 6 8.748 1.822 0.677 0.834 0.800 0.800 CB 1.200 5 residues pruned to eliminate duplicates Z: 7 11.423 2.059 0.274 0.790 0.833 0.667 CB 1.654 8 residues pruned to eliminate duplicates Z: 6 13.571 2.025 0.433 0.887 1.000 0.800 CB 1.508 6 residues pruned to eliminate duplicates Z: 15 7.960 1.765 0.517 0.499 0.786 0.571 CB 1.012 Z: 6 4.552 1.720 0.801 0.422 0.600 0.600 O 1.188 Z: 7 12.348 2.054 0.417 0.840 0.833 0.833 CB 1.550 7 residues pruned to eliminate duplicates Z: 7 13.140 2.069 0.397 0.828 1.000 0.667 CB 1.398 7 residues pruned to eliminate duplicates Z: 13 12.622 1.816 0.557 0.709 0.833 0.583 CB 1.279 Z: 16 21.331 1.919 0.601 0.851 0.933 0.733 CB 1.422 15 residues pruned to eliminate duplicates Z: 6 3.375 1.684 0.121 0.503 1.000 0.600 N 0.797 6 1.816 1.289 -0.216 0.667 1.000 1.000 CB 0.688 ? Z: 8 9.034 1.969 0.277 0.786 1.000 0.714 CB 1.056 8 residues pruned to eliminate duplicates Z: 8 3.491 1.427 0.325 0.349 0.857 0.429 CB 0.959 Z: 9 2.671 1.650 0.314 0.243 0.500 0.375 CB 1.172 Z: 16 20.518 1.957 0.495 0.843 0.933 0.867 CB 1.444 16 residues pruned to eliminate duplicates Z: 6 8.894 2.076 0.312 0.874 0.800 0.800 CB 1.328 6 residues pruned to eliminate duplicates Z: 14 14.752 2.006 0.356 0.785 0.923 0.692 CB 1.268 36 residues pruned to eliminate duplicates Z: 7 6.519 1.737 0.264 0.674 1.000 0.833 CB 1.032 7 residues pruned to eliminate duplicates Z: 15 6.981 1.753 0.139 0.457 0.714 0.571 CB 1.368 15 residues pruned to eliminate duplicates Z: 6 7.732 2.011 0.155 0.667 1.000 0.600 CB 1.276 6 residues pruned to eliminate duplicates Z: 6 7.700 1.577 0.947 0.566 0.800 0.600 CB 1.316 6 residues pruned to eliminate duplicates Z: 8 6.029 1.638 1.292 0.841 1.000 0.857 CB 0.453 Z: 6 4.087 1.825 -0.065 0.718 0.800 0.800 CB 1.099 6 residues pruned to eliminate duplicates Z: 9 13.974 1.830 1.001 0.768 0.750 0.625 N 1.418 9 residues pruned to eliminate duplicates Z: 6 8.674 1.838 0.186 0.810 1.000 0.800 CB 1.358 6 residues pruned to eliminate duplicates Z: 14 18.108 1.940 0.543 0.853 1.000 0.769 CB 1.240 14 residues pruned to eliminate duplicates 7 1.950 1.863 -0.096 0.220 0.500 0.333 CB 1.312 ? Z: 8 11.415 1.751 0.714 0.687 0.857 0.571 CA 1.413 Z: 8 8.663 1.913 0.144 0.532 1.000 0.429 CB 1.449 Z: 9 12.699 1.979 0.128 0.809 1.000 0.625 CB 1.538 8 residues pruned to eliminate duplicates Z: 14 17.402 1.907 0.562 0.759 1.000 0.846 CB 1.287 9 residues pruned to eliminate duplicates Z: 11 7.616 1.687 0.552 0.561 0.900 0.600 CB 0.964 8 residues pruned to eliminate duplicates Z: 9 11.266 1.829 0.596 0.781 1.000 0.875 CB 1.066 9 residues pruned to eliminate duplicates Z: 6 3.586 1.328 0.365 0.684 1.000 0.800 CB 0.747 Z: 7 2.907 1.457 0.337 0.295 0.667 0.333 O 1.150 Z: 13 6.306 1.625 0.507 0.315 0.833 0.333 N 1.095 10 residues pruned to eliminate duplicates Z: 8 4.990 1.554 0.442 0.350 0.857 0.571 CB 1.156 Z: 6 2.718 1.251 0.356 0.583 1.000 0.600 CB 0.661 6 residues pruned to eliminate duplicates Z: 11 12.013 1.917 0.473 0.557 0.900 0.800 CB 1.414 11 residues pruned to eliminate duplicates 7 1.969 1.574 0.381 0.380 0.667 0.333 CB 0.630 ? Z: 7 7.433 1.993 0.707 0.507 0.833 0.667 CB 1.063 7 residues pruned to eliminate duplicates Z: 12 10.107 2.016 0.635 0.459 0.727 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 9 6.906 1.747 0.436 0.509 0.750 0.750 N 1.287 8 residues pruned to eliminate duplicates Z: 16 6.981 1.649 0.455 0.350 0.933 0.467 CB 0.947 20 residues pruned to eliminate duplicates Z: 6 2.844 1.430 0.236 0.284 0.800 0.400 N 1.147 Z: 8 10.085 1.866 0.778 0.730 0.714 0.429 CB 1.308 8 residues pruned to eliminate duplicates Z: 7 9.616 1.561 0.969 0.561 1.000 0.500 CB 1.205 8 residues pruned to eliminate duplicates Z: 7 2.379 1.465 0.262 0.250 0.667 0.500 CB 1.051 Z: 6 3.458 1.625 0.682 0.428 0.600 0.400 N 1.016 6 residues pruned to eliminate duplicates Z: 7 2.433 1.763 -0.008 0.400 0.833 0.667 CB 0.757 Z: 6 3.306 1.581 0.421 0.471 0.800 0.400 CA 0.847 6 1.444 1.250 -0.023 0.333 0.800 0.400 CB 0.793 ? Using tripeptides from previous cycle as seeds Z: 8 8.494 1.898 0.442 0.702 0.714 0.571 CB 1.366 8 residues pruned to eliminate duplicates Z: 10 13.604 1.917 0.211 0.704 1.000 0.667 CB 1.622 9 residues pruned to eliminate duplicates Z: 11 13.839 1.772 0.354 0.725 1.000 0.700 CB 1.488 10 residues pruned to eliminate duplicates Z: 10 13.343 1.938 0.236 0.762 1.000 0.667 CB 1.472 10 residues pruned to eliminate duplicates Z: 11 11.063 1.933 0.319 0.700 1.000 0.700 CB 1.143 11 residues pruned to eliminate duplicates Z: 11 12.698 1.924 0.435 0.640 1.000 0.600 CB 1.277 11 residues pruned to eliminate duplicates Z: 11 11.305 1.930 0.499 0.627 1.000 0.400 CB 1.096 11 residues pruned to eliminate duplicates Z: 10 13.024 1.974 0.351 0.777 1.000 0.333 CB 1.274 11 residues pruned to eliminate duplicates Z: 20 18.098 1.850 0.648 0.808 0.895 0.684 CB 1.164 21 residues pruned to eliminate duplicates Z: 12 16.361 2.065 0.434 0.834 1.000 0.727 CB 1.249 12 residues pruned to eliminate duplicates Z: 16 15.318 2.008 0.415 0.595 0.867 0.400 CB 1.467 16 residues pruned to eliminate duplicates Z: 18 14.390 1.970 0.445 0.463 0.941 0.353 CB 1.352 18 residues pruned to eliminate duplicates Z: 15 17.549 2.044 0.485 0.638 0.929 0.643 CB 1.463 15 residues pruned to eliminate duplicates Z: 12 18.648 2.123 0.636 0.705 1.000 0.727 CB 1.344 12 residues pruned to eliminate duplicates Z: 11 14.244 1.970 0.601 0.584 0.900 0.700 CB 1.464 11 residues pruned to eliminate duplicates Z: 12 15.209 2.129 0.524 0.717 1.000 0.636 CB 1.161 12 residues pruned to eliminate duplicates Z: 15 15.754 2.038 0.591 0.640 0.929 0.429 CB 1.227 15 residues pruned to eliminate duplicates Z: 13 11.736 1.776 0.779 0.548 0.917 0.500 CB 1.116 13 residues pruned to eliminate duplicates Z: 12 13.373 1.804 0.725 0.835 1.000 0.818 CB 0.970 12 residues pruned to eliminate duplicates Z: 17 14.874 1.889 0.648 0.770 0.875 0.688 CB 1.075 17 residues pruned to eliminate duplicates Z: 20 8.679 1.667 0.413 0.443 0.737 0.526 CB 1.216 18 residues pruned to eliminate duplicates Z: 19 18.973 1.861 0.785 0.801 0.944 0.667 CB 1.095 21 residues pruned to eliminate duplicates Z: 6 6.607 1.590 1.028 0.354 0.800 0.200 CA 1.342 6 residues pruned to eliminate duplicates Z: 13 7.786 1.941 0.633 0.315 0.750 0.583 CB 1.160 13 residues pruned to eliminate duplicates Z: 12 10.004 2.062 0.499 0.440 0.818 0.455 CB 1.268 12 residues pruned to eliminate duplicates Z: 11 12.329 2.110 0.487 0.535 0.900 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 9 8.946 2.142 0.455 0.509 0.750 0.625 CB 1.341 9 residues pruned to eliminate duplicates Z: 12 11.961 2.112 0.594 0.489 0.818 0.545 CB 1.324 12 residues pruned to eliminate duplicates Z: 11 9.628 2.136 0.409 0.554 0.700 0.500 CB 1.371 11 residues pruned to eliminate duplicates Z: 10 5.623 1.599 0.812 0.322 0.667 0.111 N 1.180 3 residues pruned to eliminate duplicates Z: 6 4.310 1.638 0.655 0.270 0.800 0.800 CB 1.154 6 residues pruned to eliminate duplicates Z: 8 13.523 1.921 0.487 0.674 1.000 0.571 N 1.523 10 residues pruned to eliminate duplicates Z: 6 4.188 1.594 0.376 0.569 0.800 0.600 N 0.999 Z: 17 19.606 1.924 0.446 0.773 1.000 0.812 CB 1.384 17 residues pruned to eliminate duplicates Z: 17 7.425 1.782 0.264 0.364 0.812 0.438 N 1.174 10 residues pruned to eliminate duplicates Z: 13 19.714 1.956 0.501 0.794 1.000 0.917 N 1.498 13 residues pruned to eliminate duplicates Z: 19 19.048 1.882 0.587 0.723 0.833 0.667 CB 1.475 19 residues pruned to eliminate duplicates Z: 21 13.980 1.809 0.414 0.444 0.900 0.600 N 1.439 20 residues pruned to eliminate duplicates Z: 16 22.660 1.974 0.491 0.850 0.933 0.867 CB 1.578 16 residues pruned to eliminate duplicates Z: 31 18.628 1.816 0.421 0.534 0.900 0.700 CB 1.416 33 residues pruned to eliminate duplicates Z: 9 14.768 1.747 0.617 0.845 0.875 0.750 C 1.570 9 residues pruned to eliminate duplicates Z: 16 19.167 1.903 0.510 0.613 1.000 0.667 CB 1.547 16 residues pruned to eliminate duplicates Z: 23 14.686 1.883 0.336 0.476 0.909 0.682 CB 1.403 23 residues pruned to eliminate duplicates Z: 16 20.151 1.926 0.648 0.571 1.000 0.600 CB 1.530 16 residues pruned to eliminate duplicates Z: 12 10.473 1.786 0.592 0.635 0.909 0.727 CB 1.076 12 residues pruned to eliminate duplicates Z: 10 12.331 1.722 0.449 0.697 1.000 0.889 CB 1.376 9 residues pruned to eliminate duplicates Z: 16 22.777 1.965 0.749 0.805 0.867 0.600 CB 1.512 16 residues pruned to eliminate duplicates Z: 8 15.595 2.017 0.850 0.792 1.000 0.714 CB 1.223 8 residues pruned to eliminate duplicates Z: 16 10.947 1.771 0.484 0.399 0.867 0.533 CB 1.381 17 residues pruned to eliminate duplicates Z: 6 5.121 1.805 0.750 0.432 0.800 0.600 CB 0.972 5 residues pruned to eliminate duplicates Z: 6 3.466 1.847 0.663 0.423 0.600 0.200 CB 0.911 6 residues pruned to eliminate duplicates Z: 14 8.522 1.712 0.306 0.307 1.000 0.462 CB 1.310 15 residues pruned to eliminate duplicates Z: 7 3.591 1.617 0.342 0.337 0.667 0.333 O 1.211 7 residues pruned to eliminate duplicates Z: 11 7.055 1.652 0.339 0.246 1.000 0.700 CB 1.351 11 residues pruned to eliminate duplicates Z: 16 8.356 1.712 0.547 0.384 0.867 0.533 CB 1.063 16 residues pruned to eliminate duplicates Z: 15 9.585 1.816 0.399 0.390 0.857 0.643 N 1.322 15 residues pruned to eliminate duplicates Z: 11 4.107 1.594 0.389 0.345 0.700 0.300 CA 0.991 10 residues pruned to eliminate duplicates Z: 16 15.903 1.826 0.519 0.671 0.867 0.533 CA 1.458 16 residues pruned to eliminate duplicates Z: 15 15.067 1.733 0.411 0.783 1.000 0.786 CB 1.284 15 residues pruned to eliminate duplicates Z: 16 17.170 1.854 0.731 0.634 1.000 0.600 CB 1.218 16 residues pruned to eliminate duplicates Z: 16 18.985 1.864 0.806 0.646 1.000 0.533 CB 1.271 16 residues pruned to eliminate duplicates Z: 16 19.896 1.876 0.793 0.631 1.000 0.600 CB 1.350 16 residues pruned to eliminate duplicates Z: 10 11.266 2.003 0.818 0.645 0.667 0.667 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 14.690 1.979 0.868 0.639 0.889 0.667 CB 1.308 10 residues pruned to eliminate duplicates Z: 11 15.527 1.976 0.814 0.555 0.900 0.400 CB 1.443 12 residues pruned to eliminate duplicates Z: 10 16.985 1.932 0.977 0.862 0.889 0.889 CB 1.224 10 residues pruned to eliminate duplicates Z: 10 17.682 1.999 0.938 0.858 1.000 0.667 CB 1.121 9 residues pruned to eliminate duplicates Z: 14 18.723 1.883 0.775 0.808 0.923 0.615 CB 1.286 14 residues pruned to eliminate duplicates Z: 13 17.620 1.872 1.235 0.661 0.917 0.833 CB 1.141 13 residues pruned to eliminate duplicates Z: 10 20.303 2.017 1.068 0.839 0.889 0.667 CB 1.363 11 residues pruned to eliminate duplicates Z: 8 8.163 1.870 0.470 0.785 0.714 0.714 CB 1.224 7 residues pruned to eliminate duplicates Z: 7 7.900 1.798 0.524 0.714 1.000 0.667 CB 0.969 7 residues pruned to eliminate duplicates Z: 10 7.417 1.785 0.565 0.569 0.889 0.556 CB 0.932 10 residues pruned to eliminate duplicates Z: 10 6.303 1.809 0.268 0.582 0.889 0.667 CB 0.952 10 residues pruned to eliminate duplicates Z: 10 6.672 1.750 0.434 0.610 0.889 0.556 CB 0.899 10 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 19 D: 38 E: 16 F: 15 G: 8 CC for partial structure against native data = 19.20 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.493, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.645, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.644, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.642, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1114 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.386 1.885 0.505 0.675 0.900 0.500 CB 1.305 B: 14 16.360 2.112 0.368 0.867 1.000 1.000 CB 1.149 C: 15 14.137 1.991 0.489 0.795 0.857 0.571 CB 1.149 D: 20 19.409 1.932 0.527 0.821 0.947 0.579 CB 1.206 14 residues pruned to eliminate duplicates E: 15 19.184 2.007 0.399 0.793 0.929 0.643 CB 1.521 15 residues pruned to eliminate duplicates F: 13 20.497 2.081 0.368 0.801 1.000 0.583 CB 1.597 13 residues pruned to eliminate duplicates G: 16 16.767 1.942 0.593 0.816 0.867 0.800 CB 1.227 16 residues pruned to eliminate duplicates H: 9 15.221 1.989 0.810 0.815 0.875 0.750 CB 1.299 9 residues pruned to eliminate duplicates I: 10 12.475 2.030 0.080 0.874 1.000 0.889 CB 1.380 10 residues pruned to eliminate duplicates J: 11 13.296 1.937 0.204 0.792 1.000 0.900 CB 1.395 11 residues pruned to eliminate duplicates K: 9 13.681 1.951 0.900 0.833 0.875 0.875 CB 1.119 L: 13 7.935 1.672 0.519 0.448 0.833 0.583 CB 1.142 M: 16 16.422 2.019 0.292 0.826 0.867 0.800 CB 1.414 16 residues pruned to eliminate duplicates N: 15 18.032 1.854 0.394 0.854 0.929 0.786 CB 1.483 15 residues pruned to eliminate duplicates O: 11 18.667 1.984 0.640 0.828 1.000 0.900 CB 1.366 11 residues pruned to eliminate duplicates P: 10 12.931 1.990 0.435 0.871 0.889 0.778 CB 1.238 9 residues pruned to eliminate duplicates Q: 14 16.856 2.064 0.535 0.841 1.000 0.769 CB 1.100 14 residues pruned to eliminate duplicates R: 9 7.599 1.864 0.804 0.611 0.750 0.625 CB 0.958 S: 8 11.823 1.898 0.573 0.861 0.714 0.429 N 1.540 8 residues pruned to eliminate duplicates T: 10 6.993 1.882 0.414 0.572 0.889 0.556 CB 0.919 10 residues pruned to eliminate duplicates U: 11 11.834 2.055 0.435 0.527 0.900 0.500 N 1.373 10 residues pruned to eliminate duplicates V: 9 9.261 1.907 0.498 0.544 0.750 0.375 N 1.463 W: 6 7.509 1.946 0.841 0.566 0.600 0.600 CB 1.464 6 residues pruned to eliminate duplicates X: 13 18.315 1.992 0.543 0.835 0.917 0.750 N 1.405 13 residues pruned to eliminate duplicates Y: 14 12.890 1.896 0.459 0.584 0.846 0.769 N 1.409 9 residues pruned to eliminate duplicates Z: 6 2.531 1.445 0.603 0.632 0.600 0.600 N 0.719 Z: 7 9.116 1.723 0.389 0.850 1.000 0.833 CA 1.152 Z: 8 9.491 2.024 0.346 0.867 0.857 0.571 CB 1.124 8 residues pruned to eliminate duplicates Z: 7 6.212 1.868 0.550 0.675 0.833 0.667 CB 0.895 5 residues pruned to eliminate duplicates Z: 8 9.812 1.779 0.201 0.881 1.000 0.857 CB 1.257 7 residues pruned to eliminate duplicates Z: 12 16.065 1.752 0.847 0.860 0.909 0.818 CA 1.210 12 residues pruned to eliminate duplicates Z: 15 15.265 1.919 0.288 0.793 0.857 0.857 CB 1.490 15 residues pruned to eliminate duplicates Z: 9 7.345 1.843 0.099 0.385 1.000 0.750 CA 1.449 Z: 12 18.003 2.077 0.176 0.775 1.000 0.818 N 1.743 12 residues pruned to eliminate duplicates Z: 8 8.923 1.927 0.363 0.729 0.857 0.571 CB 1.219 8 residues pruned to eliminate duplicates Z: 13 23.755 1.982 0.509 0.855 1.000 0.917 N 1.692 13 residues pruned to eliminate duplicates Z: 7 4.312 1.712 0.475 0.363 0.833 0.500 CB 0.969 Z: 7 4.031 1.683 0.315 0.469 0.667 0.500 CB 1.150 Z: 6 9.836 2.125 0.270 0.857 0.800 0.800 CB 1.502 6 residues pruned to eliminate duplicates Z: 14 7.654 1.869 0.668 0.338 0.692 0.462 CB 1.173 14 residues pruned to eliminate duplicates Z: 7 4.721 1.660 0.162 0.443 0.833 0.667 CB 1.272 Z: 13 7.797 1.901 0.200 0.479 0.750 0.583 N 1.344 13 residues pruned to eliminate duplicates Z: 9 18.134 1.982 0.989 0.892 0.875 0.875 CB 1.335 9 residues pruned to eliminate duplicates Z: 15 13.841 1.903 0.149 0.869 1.000 0.786 CB 1.237 14 residues pruned to eliminate duplicates Z: 15 15.791 1.995 0.359 0.713 0.929 0.786 CB 1.382 15 residues pruned to eliminate duplicates Z: 19 22.041 1.898 0.534 0.862 0.944 0.889 CB 1.387 19 residues pruned to eliminate duplicates Z: 14 17.760 2.088 0.187 0.816 0.923 0.769 CB 1.637 14 residues pruned to eliminate duplicates Z: 8 6.960 1.704 0.241 0.682 0.857 0.571 N 1.228 Z: 8 10.194 1.727 0.320 0.833 1.000 0.857 CB 1.268 Z: 8 8.260 1.731 0.747 0.516 0.714 0.571 O 1.423 6 residues pruned to eliminate duplicates Z: 7 20.168 2.144 0.955 0.795 1.000 0.833 N 1.517 14 residues pruned to eliminate duplicates Z: 7 10.924 1.987 0.434 0.712 1.000 1.000 N 1.292 7 residues pruned to eliminate duplicates Z: 7 3.379 1.550 0.792 0.335 0.500 0.333 CB 1.189 Z: 10 12.184 1.988 0.336 0.846 0.889 0.778 CB 1.278 10 residues pruned to eliminate duplicates Z: 7 3.949 1.860 0.535 0.806 0.833 0.667 CB 0.518 Z: 19 9.626 1.692 0.494 0.311 0.889 0.444 CB 1.245 Z: 7 6.641 1.856 0.287 0.481 1.000 0.667 CB 1.157 Z: 8 5.286 1.728 0.417 0.515 0.857 0.714 O 0.938 Z: 13 16.816 1.991 0.452 0.884 0.917 0.833 CB 1.324 13 residues pruned to eliminate duplicates Z: 7 16.819 2.159 0.550 0.842 1.000 1.000 CB 1.529 7 residues pruned to eliminate duplicates Z: 15 16.442 2.008 0.439 0.788 0.857 0.571 CB 1.377 15 residues pruned to eliminate duplicates Z: 9 6.152 1.636 0.339 0.576 0.875 0.625 CB 1.055 Z: 12 9.192 1.918 0.287 0.351 0.909 0.545 CB 1.452 17 residues pruned to eliminate duplicates Z: 13 14.554 2.028 0.125 0.788 0.917 0.583 N 1.559 13 residues pruned to eliminate duplicates Z: 6 4.093 2.017 -0.061 0.595 0.800 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 19 19.980 1.908 0.791 0.843 0.889 0.667 CB 1.154 28 residues pruned to eliminate duplicates Z: 6 4.518 1.640 0.451 0.477 1.000 0.600 CB 0.869 6 residues pruned to eliminate duplicates Z: 7 12.704 1.913 0.854 0.866 1.000 1.000 CA 1.070 7 residues pruned to eliminate duplicates Z: 13 4.815 1.685 0.635 0.175 0.583 0.250 CB 1.281 13 residues pruned to eliminate duplicates Z: 9 8.469 1.616 0.308 0.504 1.000 0.625 CA 1.410 16 residues pruned to eliminate duplicates Z: 11 3.278 1.594 0.049 0.400 0.800 0.600 CB 0.860 10 residues pruned to eliminate duplicates Z: 17 7.192 1.708 0.648 0.331 0.750 0.312 CB 1.026 17 residues pruned to eliminate duplicates Z: 9 5.879 1.852 0.462 0.353 0.750 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 16 11.277 1.830 0.442 0.382 0.867 0.533 CB 1.443 19 residues pruned to eliminate duplicates Z: 15 19.163 1.874 0.786 0.868 1.000 0.929 CB 1.118 15 residues pruned to eliminate duplicates Z: 8 4.518 1.650 0.852 0.339 0.714 0.429 CB 0.932 Z: 12 10.319 1.805 0.538 0.578 0.909 0.727 CB 1.143 12 residues pruned to eliminate duplicates Z: 6 9.782 2.073 0.300 0.829 0.800 0.600 CA 1.527 8 residues pruned to eliminate duplicates Z: 6 8.746 1.538 0.642 0.711 1.000 0.800 CA 1.279 5 residues pruned to eliminate duplicates 6 1.017 1.200 0.372 0.374 0.800 0.400 CB 0.395 ? Z: 7 2.571 1.476 0.350 0.246 0.667 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 6 4.248 1.523 0.496 0.289 1.000 0.600 CA 1.057 Z: 9 7.114 1.825 -0.004 0.500 1.000 0.625 N 1.384 Z: 6 6.498 1.647 0.579 0.599 0.800 0.800 CB 1.270 6 residues pruned to eliminate duplicates Z: 10 9.617 1.963 0.666 0.644 0.556 0.444 CB 1.542 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.188 1.529 0.700 0.466 1.000 0.600 CA 1.280 6 residues pruned to eliminate duplicates Z: 10 12.950 2.028 0.505 0.609 0.889 0.444 CB 1.435 9 residues pruned to eliminate duplicates Z: 8 4.196 1.320 0.433 0.495 0.857 0.714 N 0.983 8 residues pruned to eliminate duplicates Z: 10 7.125 1.934 0.313 0.512 0.778 0.444 CB 1.189 10 residues pruned to eliminate duplicates Z: 11 9.015 1.943 0.442 0.521 0.800 0.400 CB 1.246 11 residues pruned to eliminate duplicates Z: 10 14.454 1.937 0.580 0.643 0.889 0.556 CB 1.549 10 residues pruned to eliminate duplicates Z: 9 14.672 2.042 0.526 0.750 1.000 0.500 CB 1.331 10 residues pruned to eliminate duplicates Z: 10 14.014 2.072 0.497 0.710 0.889 0.667 CB 1.400 10 residues pruned to eliminate duplicates Z: 9 15.828 2.088 0.321 0.870 1.000 0.750 CB 1.481 9 residues pruned to eliminate duplicates Z: 9 12.412 2.060 0.169 0.808 1.000 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 11 13.360 1.997 0.150 0.701 1.000 0.400 CB 1.531 11 residues pruned to eliminate duplicates Z: 12 10.054 1.789 0.461 0.657 0.818 0.545 CB 1.226 9 residues pruned to eliminate duplicates Z: 11 10.339 1.820 0.299 0.767 0.900 0.500 CB 1.213 12 residues pruned to eliminate duplicates Z: 14 13.361 2.131 0.159 0.832 1.000 0.846 CB 1.126 14 residues pruned to eliminate duplicates Z: 8 7.682 2.011 0.185 0.496 0.857 0.429 N 1.426 8 residues pruned to eliminate duplicates Z: 14 19.501 2.164 0.722 0.703 0.923 0.462 CB 1.307 14 residues pruned to eliminate duplicates Z: 14 22.284 2.156 0.685 0.781 1.000 0.692 CB 1.328 14 residues pruned to eliminate duplicates Z: 12 21.042 2.286 0.692 0.691 1.000 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 17 18.354 2.000 0.672 0.691 0.938 0.750 CB 1.229 17 residues pruned to eliminate duplicates Z: 16 11.983 1.796 0.654 0.658 0.867 0.733 CB 1.037 16 residues pruned to eliminate duplicates Z: 16 11.897 1.840 0.533 0.680 0.867 0.733 CB 1.065 16 residues pruned to eliminate duplicates Z: 17 18.712 2.022 0.656 0.688 0.875 0.625 CB 1.344 17 residues pruned to eliminate duplicates Z: 15 14.128 1.958 0.425 0.856 0.857 0.786 CB 1.164 15 residues pruned to eliminate duplicates Z: 11 12.865 1.921 1.080 0.716 0.700 0.700 CB 1.196 11 residues pruned to eliminate duplicates Z: 15 12.521 1.894 0.501 0.608 0.857 0.643 CA 1.239 15 residues pruned to eliminate duplicates Z: 12 15.382 1.889 0.753 0.767 0.909 0.818 CA 1.216 12 residues pruned to eliminate duplicates Z: 13 14.596 1.861 0.415 0.798 1.000 0.833 CB 1.233 13 residues pruned to eliminate duplicates Z: 15 14.169 1.983 0.534 0.581 0.786 0.500 N 1.466 15 residues pruned to eliminate duplicates 6 1.938 1.442 0.585 0.233 0.800 0.400 CB 0.647 ? Z: 9 4.585 1.616 0.522 0.565 0.625 0.375 N 0.991 Z: 6 7.269 1.704 0.815 0.381 1.000 1.000 CA 1.193 6 residues pruned to eliminate duplicates Z: 20 12.614 1.805 0.373 0.513 0.842 0.579 CB 1.368 23 residues pruned to eliminate duplicates Z: 6 5.979 1.482 0.562 0.421 1.000 0.000 CA 1.254 6 residues pruned to eliminate duplicates Z: 19 10.726 1.705 0.357 0.444 0.889 0.389 N 1.303 19 residues pruned to eliminate duplicates Z: 14 13.149 1.868 0.510 0.512 0.923 0.692 CB 1.384 12 residues pruned to eliminate duplicates Z: 14 21.576 2.055 0.445 0.753 1.000 0.769 N 1.608 14 residues pruned to eliminate duplicates Z: 26 14.219 1.826 0.506 0.402 0.840 0.480 N 1.365 35 residues pruned to eliminate duplicates Z: 13 19.375 2.095 0.288 0.806 1.000 1.000 CB 1.586 13 residues pruned to eliminate duplicates Z: 31 20.989 1.920 0.376 0.506 0.967 0.467 N 1.492 31 residues pruned to eliminate duplicates Z: 18 18.009 1.952 0.460 0.533 0.941 0.588 CB 1.577 18 residues pruned to eliminate duplicates Z: 31 20.268 1.929 0.379 0.507 0.900 0.567 N 1.535 31 residues pruned to eliminate duplicates Z: 15 17.509 2.028 0.330 0.650 0.929 0.643 N 1.624 15 residues pruned to eliminate duplicates Z: 20 12.964 1.922 0.298 0.492 0.842 0.579 CB 1.427 20 residues pruned to eliminate duplicates Z: 17 14.897 2.005 0.374 0.579 0.875 0.625 CB 1.432 17 residues pruned to eliminate duplicates Z: 28 21.883 2.022 0.401 0.569 0.926 0.630 CB 1.502 28 residues pruned to eliminate duplicates Z: 10 11.203 2.078 0.421 0.577 0.778 0.778 CB 1.510 10 residues pruned to eliminate duplicates Z: 20 13.865 1.910 0.255 0.471 0.895 0.368 CB 1.528 20 residues pruned to eliminate duplicates Z: 8 5.003 1.897 0.368 0.451 0.714 0.571 CB 1.073 8 residues pruned to eliminate duplicates Z: 29 20.476 1.987 0.447 0.572 0.893 0.607 CB 1.406 30 residues pruned to eliminate duplicates Z: 16 20.669 2.059 0.473 0.810 0.933 0.667 CB 1.438 16 residues pruned to eliminate duplicates Z: 19 17.647 1.896 0.471 0.729 0.889 0.667 N 1.365 17 residues pruned to eliminate duplicates Z: 9 4.952 1.637 0.746 0.319 0.750 0.500 CB 0.997 9 residues pruned to eliminate duplicates Z: 17 11.106 1.806 0.425 0.429 0.875 0.688 N 1.327 17 residues pruned to eliminate duplicates Z: 18 6.806 1.711 0.484 0.351 0.765 0.471 CB 0.999 18 residues pruned to eliminate duplicates Z: 18 10.226 1.785 0.508 0.380 0.824 0.588 CB 1.272 18 residues pruned to eliminate duplicates Z: 16 14.585 1.880 0.557 0.441 0.933 0.600 CB 1.465 16 residues pruned to eliminate duplicates Z: 6 3.029 1.550 0.112 0.344 0.800 0.400 N 1.165 6 residues pruned to eliminate duplicates Z: 16 11.100 1.866 0.473 0.338 0.933 0.400 CB 1.334 16 residues pruned to eliminate duplicates Z: 17 8.466 1.838 0.300 0.374 0.812 0.500 CB 1.247 17 residues pruned to eliminate duplicates Z: 14 8.929 1.869 0.465 0.383 1.000 0.538 CB 1.024 14 residues pruned to eliminate duplicates 6 1.408 1.685 -0.024 0.122 0.800 0.200 CB 0.769 ? Z: 13 10.602 1.816 0.437 0.453 0.917 0.417 CB 1.343 13 residues pruned to eliminate duplicates Z: 12 11.191 1.820 0.611 0.514 0.818 0.364 CB 1.387 12 residues pruned to eliminate duplicates Z: 15 17.792 1.881 0.646 0.666 1.000 0.786 CB 1.317 20 residues pruned to eliminate duplicates Z: 14 20.551 1.955 0.698 0.799 1.000 0.923 CB 1.322 14 residues pruned to eliminate duplicates Z: 14 13.219 1.905 0.797 0.548 1.000 0.692 CB 1.022 14 residues pruned to eliminate duplicates Z: 9 15.079 2.052 1.037 0.811 1.000 0.875 CB 0.972 9 residues pruned to eliminate duplicates Z: 12 14.996 2.005 0.724 0.539 0.909 0.636 CB 1.385 12 residues pruned to eliminate duplicates Z: 10 14.314 2.020 1.156 0.743 0.778 0.556 CB 1.133 10 residues pruned to eliminate duplicates Z: 10 19.489 2.038 0.968 0.887 0.889 0.889 CB 1.313 10 residues pruned to eliminate duplicates Z: 14 17.635 1.870 1.050 0.643 0.923 0.846 CB 1.210 14 residues pruned to eliminate duplicates Z: 11 20.377 1.947 1.166 0.831 0.900 0.600 CB 1.276 11 residues pruned to eliminate duplicates Z: 8 6.887 1.946 -0.229 0.734 1.000 0.714 CB 1.406 8 residues pruned to eliminate duplicates Z: 7 6.654 1.926 0.200 0.739 1.000 0.833 CB 0.948 7 residues pruned to eliminate duplicates Z: 8 8.016 1.880 0.354 0.776 0.857 0.857 CB 1.089 8 residues pruned to eliminate duplicates Z: 8 8.427 1.923 0.149 0.727 1.000 0.714 CB 1.175 8 residues pruned to eliminate duplicates Z: 8 11.421 1.953 0.383 0.735 1.000 0.714 CB 1.294 6 residues pruned to eliminate duplicates Z: 7 13.204 2.141 0.158 0.880 1.000 0.667 CB 1.576 8 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 15 B: 11 C: 7 D: 24 E: 16 F: 14 G: 7 H: 27 CC for partial structure against native data = 20.11 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.504, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.591, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.643, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.643, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.639, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1065 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.790 2.072 0.133 0.733 1.000 0.600 CB 0.894 B: 17 14.753 1.964 0.321 0.864 0.875 0.750 CB 1.191 5 residues pruned to eliminate duplicates C: 10 11.185 1.990 0.199 0.792 0.889 0.778 CB 1.360 D: 8 10.937 2.128 0.475 0.586 0.857 0.571 CB 1.415 E: 13 16.024 2.167 0.275 0.758 0.917 0.750 CB 1.451 13 residues pruned to eliminate duplicates F: 15 17.378 1.864 0.612 0.730 0.929 0.571 CB 1.353 G: 13 14.968 2.021 0.404 0.758 0.833 0.667 CB 1.452 13 residues pruned to eliminate duplicates H: 9 11.347 1.993 0.300 0.791 0.875 0.750 CA 1.370 9 residues pruned to eliminate duplicates I: 9 9.260 1.689 0.382 0.635 0.875 0.625 O 1.412 J: 9 14.679 1.864 0.638 0.873 0.875 0.750 CB 1.415 K: 7 7.745 1.958 0.608 0.688 0.667 0.667 CA 1.268 7 residues pruned to eliminate duplicates L: 9 14.845 1.907 0.969 0.877 1.000 0.875 CB 1.015 9 residues pruned to eliminate duplicates M: 14 10.508 1.953 0.333 0.421 0.769 0.385 CB 1.581 13 residues pruned to eliminate duplicates N: 12 17.217 2.036 0.186 0.827 1.000 0.909 CB 1.620 12 residues pruned to eliminate duplicates O: 13 17.107 2.002 0.383 0.830 0.917 0.583 CB 1.463 13 residues pruned to eliminate duplicates P: 7 9.095 1.971 0.103 0.829 1.000 0.833 CB 1.285 6 residues pruned to eliminate duplicates Q: 14 19.860 1.954 0.655 0.741 0.923 0.615 CB 1.488 14 residues pruned to eliminate duplicates R: 10 9.011 1.861 0.552 0.425 0.778 0.556 CB 1.446 S: 9 12.868 2.006 0.376 0.764 1.000 0.625 CB 1.304 10 residues pruned to eliminate duplicates T: 12 17.032 1.869 0.399 0.885 1.000 0.909 CB 1.417 12 residues pruned to eliminate duplicates U: 7 8.715 1.944 0.585 0.711 0.833 0.667 N 1.144 6 1.270 1.731 0.040 0.339 0.600 0.400 CB 0.627 ? V: 15 7.489 1.834 0.384 0.436 0.643 0.500 CB 1.311 W: 7 9.364 1.799 0.585 0.895 1.000 0.833 CB 0.961 X: 16 14.427 2.033 0.479 0.611 0.800 0.733 CB 1.394 16 residues pruned to eliminate duplicates Y: 7 7.627 1.786 0.576 0.513 0.833 0.667 N 1.309 Z: 7 13.123 1.858 0.380 0.894 1.000 0.667 CA 1.499 7 residues pruned to eliminate duplicates 8 1.650 1.641 0.321 0.777 0.857 0.429 CB 0.263 ? Z: 12 7.862 1.835 0.166 0.568 0.818 0.545 CB 1.267 Z: 13 15.469 1.934 0.345 0.842 0.917 0.750 CB 1.395 14 residues pruned to eliminate duplicates Z: 10 18.116 1.842 1.007 0.877 1.000 0.778 CB 1.187 9 residues pruned to eliminate duplicates Z: 6 8.527 1.742 0.334 0.776 1.000 1.000 CA 1.287 Z: 12 15.641 2.016 0.305 0.825 0.909 0.818 CB 1.489 12 residues pruned to eliminate duplicates Z: 6 3.628 1.423 0.357 0.496 0.800 0.800 CB 1.054 Z: 10 5.105 1.654 0.288 0.328 0.889 0.222 CB 1.085 Z: 7 2.217 1.431 0.749 0.254 0.500 0.333 N 0.958 Z: 15 7.558 1.782 0.414 0.348 0.786 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 9 9.228 1.621 0.751 0.598 0.875 0.625 CB 1.196 Z: 12 5.755 1.762 0.157 0.392 0.727 0.364 CB 1.313 11 residues pruned to eliminate duplicates Z: 9 5.630 1.683 0.570 0.881 1.000 0.875 CB 0.546 Z: 6 7.298 1.968 0.713 0.726 0.600 0.600 CB 1.317 6 residues pruned to eliminate duplicates Z: 15 9.658 1.818 0.451 0.394 0.786 0.429 CB 1.393 15 residues pruned to eliminate duplicates Z: 15 13.286 1.839 0.390 0.700 1.000 0.786 CB 1.157 11 residues pruned to eliminate duplicates Z: 8 12.228 1.983 0.564 0.873 0.857 0.857 N 1.266 8 residues pruned to eliminate duplicates Z: 7 9.021 1.619 0.471 0.695 1.000 1.000 CA 1.295 6 residues pruned to eliminate duplicates Z: 7 4.011 1.618 0.591 0.406 0.667 0.500 CB 1.054 Z: 9 11.909 1.890 0.341 0.878 1.000 0.875 CB 1.206 8 residues pruned to eliminate duplicates Z: 11 8.071 1.931 0.283 0.487 0.800 0.600 CB 1.305 11 residues pruned to eliminate duplicates Z: 8 10.080 1.918 0.489 0.819 0.857 0.714 CB 1.180 6 residues pruned to eliminate duplicates Z: 6 3.111 1.632 0.187 0.406 0.800 0.400 CB 0.991 6 residues pruned to eliminate duplicates Z: 12 14.651 1.808 0.469 0.754 0.909 0.818 N 1.459 13 residues pruned to eliminate duplicates Z: 9 12.663 2.063 0.287 0.778 1.000 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 7 3.182 1.640 0.934 0.291 0.500 0.333 CB 1.035 Z: 11 12.623 1.670 0.931 0.638 0.800 0.600 N 1.360 12 residues pruned to eliminate duplicates Z: 15 11.487 1.839 0.184 0.493 0.929 0.571 CB 1.529 26 residues pruned to eliminate duplicates Z: 8 3.602 1.686 0.442 0.673 0.714 0.429 CB 0.668 Z: 7 6.834 1.958 0.305 0.882 0.833 0.833 CB 0.948 6 residues pruned to eliminate duplicates Z: 16 16.847 1.892 0.541 0.762 0.867 0.600 CB 1.364 16 residues pruned to eliminate duplicates Z: 11 12.845 1.987 0.489 0.680 0.800 0.600 CB 1.454 20 residues pruned to eliminate duplicates Z: 7 4.957 1.646 0.504 0.350 0.833 0.667 CB 1.154 Z: 6 2.665 1.230 0.462 0.458 0.800 0.400 CB 0.865 Z: 10 6.430 1.613 0.436 0.496 0.889 0.556 CB 1.044 8 residues pruned to eliminate duplicates Z: 14 13.731 1.710 0.308 0.825 0.923 0.846 N 1.392 13 residues pruned to eliminate duplicates Z: 11 7.582 1.892 0.155 0.609 0.800 0.700 CB 1.237 11 residues pruned to eliminate duplicates Z: 12 8.030 1.601 0.398 0.352 0.909 0.273 N 1.397 12 residues pruned to eliminate duplicates Z: 6 3.641 1.612 0.737 0.281 0.800 0.400 CB 0.932 Z: 6 8.534 2.026 0.464 0.627 0.800 0.600 CB 1.427 Z: 8 5.909 1.461 0.598 0.672 0.714 0.429 C 1.143 Z: 6 3.928 1.350 0.714 0.378 0.800 0.600 CB 1.080 Z: 8 7.716 1.950 0.544 0.862 0.857 0.857 CB 0.830 8 residues pruned to eliminate duplicates Z: 17 11.166 1.782 0.505 0.412 0.875 0.562 CB 1.305 17 residues pruned to eliminate duplicates Z: 10 11.015 2.004 0.365 0.620 0.889 0.667 CB 1.349 10 residues pruned to eliminate duplicates Z: 6 2.425 1.529 0.665 0.300 0.800 0.400 CB 0.666 Z: 16 5.413 1.570 0.682 0.214 0.667 0.333 N 1.112 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.768 1.168 1.163 0.209 0.600 0.200 N 0.736 ? Z: 6 5.377 1.832 0.193 0.375 1.000 0.400 CB 1.258 6 residues pruned to eliminate duplicates Z: 8 9.552 2.177 0.225 0.422 0.857 0.429 CA 1.713 8 residues pruned to eliminate duplicates Z: 8 7.680 2.114 -0.044 0.581 0.857 0.571 N 1.549 8 residues pruned to eliminate duplicates Z: 9 10.500 2.099 0.127 0.606 0.875 0.625 N 1.622 9 residues pruned to eliminate duplicates Z: 8 10.580 2.135 0.388 0.573 0.857 0.571 CB 1.467 8 residues pruned to eliminate duplicates Z: 12 8.836 1.939 0.323 0.456 0.818 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 10 12.893 2.054 0.243 0.634 0.889 0.444 CB 1.670 15 residues pruned to eliminate duplicates Z: 9 13.949 2.045 0.434 0.843 1.000 0.875 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 12.543 2.077 0.151 0.846 1.000 0.875 CB 1.379 9 residues pruned to eliminate duplicates Z: 9 11.890 2.069 0.247 0.880 0.875 0.875 CB 1.350 9 residues pruned to eliminate duplicates Z: 9 10.154 2.030 0.254 0.748 0.750 0.625 CB 1.507 9 residues pruned to eliminate duplicates Z: 8 13.985 2.039 0.673 0.795 0.857 0.571 CB 1.396 8 residues pruned to eliminate duplicates Z: 10 12.865 2.031 0.195 0.690 1.000 0.778 CB 1.485 10 residues pruned to eliminate duplicates Z: 10 10.507 1.870 0.218 0.676 0.889 0.444 CB 1.471 9 residues pruned to eliminate duplicates Z: 11 11.765 1.904 0.170 0.752 1.000 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 12 8.808 1.824 0.268 0.737 0.909 0.545 CB 1.021 12 residues pruned to eliminate duplicates Z: 7 5.933 1.478 0.471 0.683 1.000 0.500 CB 0.941 Z: 6 3.940 1.594 0.430 0.586 0.800 0.200 CB 0.890 6 residues pruned to eliminate duplicates Z: 6 3.422 1.624 0.216 0.493 0.800 0.200 CB 0.976 6 residues pruned to eliminate duplicates Z: 10 8.398 1.839 0.358 0.503 0.889 0.444 CB 1.257 7 residues pruned to eliminate duplicates Z: 6 3.504 1.515 -0.074 0.406 1.000 0.200 O 1.232 5 residues pruned to eliminate duplicates Z: 14 12.498 1.757 0.673 0.550 0.846 0.385 N 1.327 14 residues pruned to eliminate duplicates Z: 10 6.702 1.881 0.414 0.315 0.778 0.333 N 1.325 10 residues pruned to eliminate duplicates Z: 14 17.938 2.004 0.398 0.656 1.000 0.462 CB 1.536 21 residues pruned to eliminate duplicates Z: 15 17.151 2.008 0.466 0.842 0.929 0.786 CB 1.249 15 residues pruned to eliminate duplicates Z: 14 15.636 1.999 0.488 0.555 0.923 0.615 CB 1.496 14 residues pruned to eliminate duplicates Z: 10 14.776 1.914 0.392 0.776 0.889 0.667 CA 1.630 10 residues pruned to eliminate duplicates Z: 14 14.289 1.954 0.393 0.564 0.923 0.615 CB 1.483 14 residues pruned to eliminate duplicates Z: 15 19.210 1.974 0.485 0.706 1.000 0.714 CB 1.451 15 residues pruned to eliminate duplicates Z: 13 18.242 1.981 0.443 0.814 0.917 0.750 CB 1.529 13 residues pruned to eliminate duplicates Z: 14 13.992 1.949 0.376 0.555 0.846 0.615 N 1.621 14 residues pruned to eliminate duplicates Z: 13 9.866 1.963 0.540 0.343 0.750 0.417 N 1.490 13 residues pruned to eliminate duplicates Z: 14 9.134 1.891 0.448 0.353 0.769 0.615 N 1.409 14 residues pruned to eliminate duplicates Z: 9 9.171 1.976 0.642 0.625 0.875 0.750 CB 1.015 9 residues pruned to eliminate duplicates Z: 15 10.579 1.896 0.701 0.468 0.714 0.643 CB 1.268 15 residues pruned to eliminate duplicates Z: 6 4.952 1.595 0.889 0.598 0.600 0.200 CB 1.116 6 residues pruned to eliminate duplicates Z: 9 3.804 1.559 0.587 0.457 0.875 0.625 CB 0.649 8 residues pruned to eliminate duplicates Z: 7 4.486 1.459 0.398 0.337 1.000 0.333 CB 1.072 7 residues pruned to eliminate duplicates Z: 8 7.246 1.563 0.323 0.651 1.000 0.857 CB 1.150 7 residues pruned to eliminate duplicates Z: 15 14.237 1.819 0.333 0.766 1.000 0.929 CB 1.239 22 residues pruned to eliminate duplicates Z: 9 3.506 1.488 0.380 0.606 0.875 0.750 CB 0.624 9 residues pruned to eliminate duplicates Z: 14 17.648 1.881 0.596 0.774 1.000 0.846 CB 1.279 15 residues pruned to eliminate duplicates Z: 14 14.306 1.890 0.412 0.723 0.923 0.615 CB 1.316 14 residues pruned to eliminate duplicates Z: 13 14.679 1.942 0.379 0.674 1.000 0.750 CB 1.348 13 residues pruned to eliminate duplicates Z: 10 15.171 1.861 0.991 0.786 0.889 0.556 CB 1.194 10 residues pruned to eliminate duplicates Z: 12 16.614 1.972 1.010 0.678 0.909 0.727 CB 1.181 12 residues pruned to eliminate duplicates Z: 11 9.178 1.820 1.062 0.634 0.800 0.700 CB 0.853 11 residues pruned to eliminate duplicates Z: 11 14.472 1.850 0.820 0.777 0.900 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 10 14.667 1.851 1.150 0.769 0.889 0.667 CB 1.090 10 residues pruned to eliminate duplicates Z: 10 14.284 1.874 0.951 0.799 0.889 0.778 CB 1.128 10 residues pruned to eliminate duplicates Z: 10 6.277 1.718 0.215 0.566 0.889 0.556 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 9.488 1.954 0.168 0.723 1.000 0.667 CB 1.388 7 residues pruned to eliminate duplicates Z: 7 9.286 1.953 0.152 0.824 1.000 0.833 CB 1.273 7 residues pruned to eliminate duplicates Z: 8 5.986 1.840 0.091 0.724 0.857 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 7 6.536 1.850 0.317 0.718 0.833 0.667 CB 1.078 7 residues pruned to eliminate duplicates Z: 6 4.217 2.132 0.039 0.374 0.800 0.400 N 1.217 6 residues pruned to eliminate duplicates Z: 7 7.827 2.058 0.610 0.410 0.833 0.500 CB 1.272 13 residues pruned to eliminate duplicates Z: 12 26.545 2.209 0.859 0.792 1.000 0.818 CB 1.508 17 residues pruned to eliminate duplicates Z: 14 23.903 2.146 0.674 0.805 1.000 0.769 CB 1.414 14 residues pruned to eliminate duplicates Z: 14 20.471 2.129 0.597 0.705 1.000 0.846 CB 1.386 14 residues pruned to eliminate duplicates Z: 19 19.882 1.935 0.657 0.594 0.944 0.667 CB 1.416 19 residues pruned to eliminate duplicates Z: 8 16.601 2.061 0.892 0.714 1.000 0.571 CA 1.326 8 residues pruned to eliminate duplicates Z: 8 14.844 2.108 0.688 0.645 0.857 0.571 CA 1.606 8 residues pruned to eliminate duplicates Z: 12 12.583 1.844 0.741 0.696 0.909 0.727 CB 1.087 12 residues pruned to eliminate duplicates Z: 11 17.183 1.970 0.812 0.781 0.800 0.700 CB 1.486 11 residues pruned to eliminate duplicates Z: 15 18.383 2.021 0.752 0.724 0.857 0.786 CB 1.322 15 residues pruned to eliminate duplicates Z: 15 14.545 1.808 0.830 0.705 0.929 0.714 CB 1.050 12 residues pruned to eliminate duplicates Z: 16 24.282 1.774 1.037 0.864 0.933 0.800 CA 1.363 12 residues pruned to eliminate duplicates Z: 14 21.201 1.780 0.843 0.916 1.000 0.538 CB 1.266 14 residues pruned to eliminate duplicates Z: 20 14.697 1.616 0.864 0.724 0.842 0.632 CB 1.087 20 residues pruned to eliminate duplicates Z: 23 9.662 1.733 0.335 0.489 0.727 0.364 N 1.237 15 residues pruned to eliminate duplicates Z: 6 3.912 1.802 -0.101 0.322 1.000 0.400 O 1.314 6 residues pruned to eliminate duplicates Z: 6 3.914 1.741 0.118 0.271 0.800 0.600 N 1.457 7 residues pruned to eliminate duplicates Z: 6 6.953 1.919 0.579 0.373 0.800 0.200 N 1.469 6 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 11 D: 17 E: 18 F: 14 G: 27 H: 9 I: 6 CC for partial structure against native data = 20.96 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.474, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.560, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.633, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.639, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.640, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.643, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.642, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.642, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1066 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 8.521 1.810 0.252 0.788 0.909 0.818 CB 0.968 B: 9 13.401 2.063 0.364 0.804 1.000 0.625 CB 1.291 12 residues pruned to eliminate duplicates C: 7 11.724 1.914 0.380 0.675 1.000 0.667 CB 1.543 D: 9 12.326 1.919 0.513 0.905 1.000 0.875 CB 1.069 E: 14 17.961 1.811 0.834 0.843 1.000 0.769 CB 1.117 F: 10 6.211 2.004 0.239 0.407 0.667 0.444 CB 1.379 G: 8 10.024 1.959 0.334 0.856 0.857 0.429 N 1.248 8 residues pruned to eliminate duplicates H: 20 10.660 1.852 0.187 0.781 0.842 0.632 CB 1.031 20 residues pruned to eliminate duplicates I: 13 13.200 1.981 0.245 0.830 0.917 0.917 CB 1.267 7 residues pruned to eliminate duplicates J: 8 12.639 1.897 0.603 0.698 0.857 0.714 CB 1.530 8 residues pruned to eliminate duplicates K: 13 10.718 1.779 0.743 0.787 0.667 0.667 CB 1.163 L: 18 21.013 2.051 0.503 0.862 0.941 0.647 CB 1.290 14 residues pruned to eliminate duplicates M: 6 9.356 2.073 0.209 0.810 1.000 0.800 CB 1.275 6 residues pruned to eliminate duplicates N: 10 18.482 1.951 0.984 0.804 0.889 0.667 CB 1.373 10 residues pruned to eliminate duplicates O: 14 15.410 2.034 0.375 0.783 0.923 0.769 CB 1.291 14 residues pruned to eliminate duplicates P: 10 14.259 1.996 0.331 0.807 1.000 0.667 CB 1.368 9 residues pruned to eliminate duplicates Q: 13 8.602 1.957 0.207 0.532 0.833 0.583 N 1.223 11 residues pruned to eliminate duplicates R: 7 12.844 1.931 0.683 0.702 0.833 0.667 N 1.610 6 residues pruned to eliminate duplicates S: 12 16.494 1.950 0.231 0.848 1.000 0.727 CB 1.537 13 residues pruned to eliminate duplicates T: 14 19.051 1.827 0.657 0.717 1.000 0.615 N 1.434 12 residues pruned to eliminate duplicates U: 6 4.464 1.994 -0.286 0.873 1.000 1.000 CB 1.022 V: 12 9.937 1.924 0.418 0.482 0.818 0.545 N 1.367 8 residues pruned to eliminate duplicates W: 7 5.995 1.779 0.271 0.813 0.833 0.833 N 0.989 7 residues pruned to eliminate duplicates X: 12 14.101 1.756 0.695 0.719 0.909 0.727 CB 1.289 12 residues pruned to eliminate duplicates Y: 6 11.952 2.101 0.510 0.794 1.000 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 11 16.796 1.862 0.619 0.830 1.000 0.900 CB 1.325 11 residues pruned to eliminate duplicates Z: 9 8.689 1.865 0.623 0.534 0.750 0.625 CB 1.310 9 residues pruned to eliminate duplicates Z: 18 23.356 2.058 0.665 0.866 1.000 0.824 CB 1.210 18 residues pruned to eliminate duplicates Z: 6 6.949 1.587 0.490 0.780 1.000 0.600 CB 1.027 Z: 10 9.357 1.900 0.445 0.701 1.000 0.556 CB 0.945 10 residues pruned to eliminate duplicates Z: 10 13.239 2.029 0.487 0.616 0.889 0.667 N 1.474 16 residues pruned to eliminate duplicates Z: 14 17.709 1.889 0.951 0.690 1.000 0.615 CB 1.120 14 residues pruned to eliminate duplicates Z: 6 3.955 1.839 0.267 0.437 0.600 0.400 CB 1.350 Z: 10 9.963 1.791 0.207 0.605 0.889 0.667 N 1.564 10 residues pruned to eliminate duplicates Z: 10 13.201 1.910 0.821 0.791 0.889 0.889 CB 1.103 10 residues pruned to eliminate duplicates Z: 9 11.735 1.780 0.619 0.682 0.875 0.625 N 1.392 9 residues pruned to eliminate duplicates Z: 8 5.462 1.647 0.564 0.812 1.000 0.714 CB 0.611 Z: 6 6.532 1.903 0.105 0.803 1.000 0.600 CB 1.066 5 residues pruned to eliminate duplicates Z: 13 9.815 1.887 0.510 0.334 0.833 0.500 CB 1.431 9 residues pruned to eliminate duplicates Z: 8 4.356 1.531 0.354 0.555 0.714 0.429 CB 1.054 Z: 16 10.576 1.855 0.439 0.517 0.867 0.667 CB 1.161 Z: 7 3.360 1.910 -0.282 0.647 1.000 0.500 CB 0.872 Z: 10 13.104 1.895 0.897 0.839 0.889 0.778 CB 1.021 10 residues pruned to eliminate duplicates Z: 8 5.413 1.603 0.374 0.462 0.857 0.714 N 1.127 6 residues pruned to eliminate duplicates Z: 13 12.874 2.012 0.390 0.884 0.917 0.750 CB 1.048 13 residues pruned to eliminate duplicates Z: 7 5.867 1.695 0.066 0.678 1.000 0.833 N 1.126 Z: 7 12.900 1.844 0.764 0.780 0.833 0.667 CB 1.518 7 residues pruned to eliminate duplicates Z: 16 10.389 1.834 0.515 0.424 0.867 0.667 CB 1.206 17 residues pruned to eliminate duplicates Z: 6 4.748 1.540 0.408 0.815 0.800 0.600 N 0.931 Z: 13 12.976 1.880 0.582 0.575 0.833 0.667 CB 1.406 Z: 13 10.959 1.688 0.872 0.687 0.917 0.667 CB 0.920 13 residues pruned to eliminate duplicates Z: 9 9.038 1.806 0.900 0.789 0.750 0.625 CB 0.963 9 residues pruned to eliminate duplicates Z: 6 4.369 1.795 0.567 0.738 0.800 0.600 CB 0.702 6 residues pruned to eliminate duplicates Z: 14 9.086 1.815 0.222 0.438 0.846 0.462 N 1.432 Z: 9 18.015 2.021 1.173 0.902 0.875 0.875 CB 1.182 9 residues pruned to eliminate duplicates Z: 9 13.982 1.842 0.627 0.771 0.875 0.750 N 1.483 8 residues pruned to eliminate duplicates Z: 14 8.671 1.654 0.607 0.498 0.769 0.615 CB 1.178 7 residues pruned to eliminate duplicates Z: 9 15.600 1.902 0.362 0.792 1.000 0.750 N 1.648 8 residues pruned to eliminate duplicates 8 1.939 1.370 0.117 0.277 0.571 0.286 CB 1.079 ? Z: 8 6.811 1.969 0.366 0.719 0.714 0.571 CB 1.099 Z: 15 19.780 2.002 0.698 0.737 0.929 0.714 CB 1.354 15 residues pruned to eliminate duplicates Z: 8 3.574 1.913 -0.314 0.851 1.000 0.857 CB 0.762 8 residues pruned to eliminate duplicates Z: 13 17.048 2.058 0.449 0.776 0.917 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 8 3.970 1.536 0.368 0.408 0.857 0.571 CB 0.917 15 residues pruned to eliminate duplicates Z: 13 17.214 1.795 0.554 0.785 1.000 0.917 CB 1.387 13 residues pruned to eliminate duplicates Z: 14 24.398 1.798 1.096 0.836 1.000 0.846 CB 1.344 14 residues pruned to eliminate duplicates Z: 16 12.447 1.833 0.724 0.441 0.867 0.667 CB 1.247 17 residues pruned to eliminate duplicates Z: 14 18.700 1.792 0.724 0.890 1.000 0.462 CB 1.208 12 residues pruned to eliminate duplicates Z: 8 3.665 1.606 0.365 0.406 0.571 0.571 N 1.221 8 residues pruned to eliminate duplicates Z: 9 7.295 1.932 0.101 0.587 0.875 0.500 CB 1.276 9 residues pruned to eliminate duplicates Z: 7 12.782 1.998 0.349 0.832 1.000 0.667 CB 1.454 7 residues pruned to eliminate duplicates Z: 7 5.103 1.542 0.785 0.315 0.833 0.500 CB 1.115 7 residues pruned to eliminate duplicates Z: 7 7.657 2.002 0.328 0.864 0.833 0.667 CB 1.035 7 residues pruned to eliminate duplicates Z: 16 20.950 1.981 0.860 0.902 0.933 0.600 CB 1.122 16 residues pruned to eliminate duplicates Z: 22 8.356 1.769 0.144 0.419 0.810 0.429 CB 1.211 22 residues pruned to eliminate duplicates Z: 11 10.231 1.894 0.591 0.437 0.800 0.500 CB 1.431 11 residues pruned to eliminate duplicates Z: 10 10.623 2.005 0.257 0.819 1.000 0.889 CB 1.065 10 residues pruned to eliminate duplicates Z: 15 4.500 1.643 -0.016 0.385 0.857 0.500 CB 0.981 7 residues pruned to eliminate duplicates Z: 6 7.369 1.882 0.877 0.663 0.800 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 9 11.269 1.717 0.672 0.410 1.000 0.500 CA 1.526 9 residues pruned to eliminate duplicates Z: 11 8.633 1.512 0.394 0.766 0.900 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 13 10.023 1.867 0.407 0.553 0.833 0.500 CB 1.255 14 residues pruned to eliminate duplicates Z: 13 14.501 1.996 0.373 0.771 0.917 0.500 CB 1.312 13 residues pruned to eliminate duplicates Z: 6 6.550 2.075 -0.211 0.748 1.000 0.600 CB 1.435 6 residues pruned to eliminate duplicates Z: 6 5.782 1.639 0.774 0.360 1.000 0.800 CB 1.034 Z: 9 3.261 1.576 0.024 0.372 0.750 0.500 CB 1.092 9 residues pruned to eliminate duplicates Z: 13 5.406 1.573 0.537 0.412 0.667 0.500 CB 1.062 21 residues pruned to eliminate duplicates Z: 9 2.048 1.405 0.150 0.260 0.750 0.375 CB 0.786 Z: 11 19.260 1.980 0.735 0.728 1.000 0.700 CA 1.444 11 residues pruned to eliminate duplicates Z: 10 8.290 1.774 0.501 0.603 0.778 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 7 2.272 1.382 0.576 0.292 0.833 0.667 CB 0.645 Z: 16 13.554 1.830 0.711 0.418 0.867 0.600 CB 1.405 21 residues pruned to eliminate duplicates 6 1.072 1.575 -0.125 0.238 0.800 0.200 CB 0.589 ? Z: 16 9.169 1.887 0.656 0.380 0.800 0.533 CB 1.076 16 residues pruned to eliminate duplicates Z: 6 3.312 1.393 0.695 0.400 0.600 0.400 CB 1.161 Using tripeptides from previous cycle as seeds Z: 8 6.321 1.825 0.240 0.476 0.857 0.429 CB 1.263 7 residues pruned to eliminate duplicates Z: 8 4.740 1.580 0.353 0.792 0.857 0.714 CB 0.757 8 residues pruned to eliminate duplicates Z: 8 6.790 1.952 0.430 0.732 0.857 0.429 CB 0.871 8 residues pruned to eliminate duplicates Z: 7 9.030 2.066 0.307 0.836 1.000 0.500 CB 1.022 7 residues pruned to eliminate duplicates Z: 7 9.043 2.062 0.312 0.867 1.000 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 11 7.199 1.684 0.554 0.675 0.900 0.600 CB 0.823 11 residues pruned to eliminate duplicates Z: 10 11.194 2.099 0.293 0.613 0.889 0.444 CB 1.390 10 residues pruned to eliminate duplicates Z: 15 8.178 1.840 0.290 0.454 0.786 0.286 CB 1.228 15 residues pruned to eliminate duplicates Z: 10 12.435 2.104 0.348 0.620 0.889 0.444 CB 1.468 10 residues pruned to eliminate duplicates Z: 10 12.062 2.075 0.369 0.609 0.889 0.444 CB 1.435 10 residues pruned to eliminate duplicates Z: 7 12.524 2.167 0.179 0.679 1.000 0.667 CA 1.697 12 residues pruned to eliminate duplicates Z: 9 9.473 2.026 -0.180 0.874 1.000 0.875 CB 1.467 9 residues pruned to eliminate duplicates Z: 11 10.322 1.898 0.221 0.718 0.900 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 19 9.338 1.825 0.431 0.484 0.722 0.389 CB 1.186 10 residues pruned to eliminate duplicates Z: 9 11.052 2.004 0.234 0.746 1.000 0.625 CB 1.268 9 residues pruned to eliminate duplicates Z: 9 12.263 2.052 0.302 0.836 1.000 0.750 CB 1.214 9 residues pruned to eliminate duplicates Z: 11 11.083 1.953 0.352 0.565 1.000 0.400 CB 1.246 11 residues pruned to eliminate duplicates Z: 11 13.062 1.969 0.398 0.693 0.900 0.600 CB 1.398 11 residues pruned to eliminate duplicates Z: 9 15.290 2.010 0.438 0.758 1.000 0.875 CB 1.486 19 residues pruned to eliminate duplicates Z: 10 12.468 2.072 0.435 0.742 0.889 0.556 CB 1.266 10 residues pruned to eliminate duplicates Z: 13 13.493 2.031 0.249 0.676 0.917 0.667 CB 1.424 12 residues pruned to eliminate duplicates Z: 10 15.008 1.905 0.669 0.723 0.889 0.667 N 1.447 11 residues pruned to eliminate duplicates Z: 14 15.419 1.985 0.325 0.779 0.923 0.462 CB 1.377 14 residues pruned to eliminate duplicates Z: 17 13.311 1.973 0.199 0.557 0.938 0.625 CB 1.420 12 residues pruned to eliminate duplicates Z: 15 16.071 1.937 0.209 0.834 1.000 0.786 CB 1.374 19 residues pruned to eliminate duplicates Z: 11 13.571 1.989 0.192 0.837 0.900 0.900 CB 1.505 11 residues pruned to eliminate duplicates Z: 31 14.456 1.938 0.182 0.492 0.833 0.533 CB 1.393 25 residues pruned to eliminate duplicates Z: 14 13.838 1.917 0.051 0.798 1.000 0.692 CB 1.468 22 residues pruned to eliminate duplicates Z: 35 16.630 1.853 0.296 0.497 0.853 0.471 N 1.398 35 residues pruned to eliminate duplicates Z: 12 17.820 2.066 0.360 0.798 1.000 0.636 CB 1.473 12 residues pruned to eliminate duplicates Z: 31 14.298 1.882 0.184 0.489 0.867 0.433 N 1.367 31 residues pruned to eliminate duplicates Z: 30 9.512 1.636 0.429 0.337 0.862 0.379 CB 1.047 30 residues pruned to eliminate duplicates Z: 16 10.089 1.851 0.600 0.462 0.800 0.333 CB 1.143 16 residues pruned to eliminate duplicates Z: 16 9.645 1.874 0.441 0.372 0.867 0.533 CB 1.219 16 residues pruned to eliminate duplicates Z: 7 6.134 1.897 0.528 0.313 0.833 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 10 7.084 1.904 0.360 0.514 0.778 0.556 CB 1.156 10 residues pruned to eliminate duplicates Z: 11 10.596 1.870 0.665 0.599 0.900 0.700 CB 1.088 11 residues pruned to eliminate duplicates Z: 16 11.773 1.862 0.665 0.403 0.867 0.600 CB 1.254 16 residues pruned to eliminate duplicates Z: 7 6.690 1.657 0.586 0.382 1.000 0.667 CB 1.179 6 residues pruned to eliminate duplicates Z: 6 3.941 1.397 0.628 0.348 1.000 0.600 CA 0.914 6 residues pruned to eliminate duplicates Z: 16 10.718 1.848 0.559 0.455 0.867 0.667 CB 1.161 16 residues pruned to eliminate duplicates Z: 18 12.266 1.756 0.572 0.441 0.941 0.647 CB 1.217 18 residues pruned to eliminate duplicates Z: 7 2.576 1.652 0.178 0.198 1.000 0.500 CB 0.774 7 residues pruned to eliminate duplicates Z: 14 18.643 1.987 0.623 0.669 1.000 0.692 CB 1.372 14 residues pruned to eliminate duplicates Z: 15 18.199 1.896 0.681 0.696 0.929 0.643 CA 1.374 15 residues pruned to eliminate duplicates Z: 14 22.165 1.964 0.865 0.696 1.000 0.769 CB 1.403 14 residues pruned to eliminate duplicates Z: 15 15.625 1.803 0.838 0.577 0.857 0.643 CB 1.365 14 residues pruned to eliminate duplicates Z: 13 19.270 1.874 0.692 0.855 1.000 0.917 CB 1.295 13 residues pruned to eliminate duplicates Z: 9 18.797 2.014 0.769 0.798 0.875 0.375 CB 1.643 9 residues pruned to eliminate duplicates Z: 9 17.140 2.028 1.074 0.675 1.000 0.500 CB 1.227 9 residues pruned to eliminate duplicates Z: 9 13.142 1.999 0.557 0.674 0.875 0.625 CA 1.454 9 residues pruned to eliminate duplicates Z: 10 15.199 1.876 1.023 0.702 0.889 0.333 CB 1.249 10 residues pruned to eliminate duplicates Z: 9 16.497 1.961 1.210 0.793 1.000 0.875 CB 1.041 9 residues pruned to eliminate duplicates Z: 10 18.594 1.851 1.051 0.890 1.000 0.778 CB 1.174 10 residues pruned to eliminate duplicates Z: 13 24.575 2.200 0.775 0.794 1.000 0.667 CB 1.405 13 residues pruned to eliminate duplicates Z: 6 7.818 2.310 0.268 0.502 0.800 0.400 CB 1.490 6 residues pruned to eliminate duplicates Z: 14 24.791 2.176 0.724 0.771 1.000 0.692 CA 1.441 14 residues pruned to eliminate duplicates Z: 18 23.203 2.051 0.542 0.846 1.000 0.765 CB 1.322 18 residues pruned to eliminate duplicates Z: 15 20.946 2.079 0.898 0.668 0.857 0.500 CB 1.418 15 residues pruned to eliminate duplicates Z: 13 26.835 2.245 0.879 0.738 1.000 0.667 CB 1.484 13 residues pruned to eliminate duplicates Z: 20 19.858 1.962 0.628 0.745 0.842 0.684 CB 1.360 20 residues pruned to eliminate duplicates Z: 13 24.549 2.219 0.670 0.775 1.000 0.750 CB 1.500 13 residues pruned to eliminate duplicates Z: 17 24.579 2.060 0.804 0.785 0.938 0.750 CB 1.373 17 residues pruned to eliminate duplicates Z: 16 20.661 2.089 0.678 0.736 0.933 0.800 CB 1.319 16 residues pruned to eliminate duplicates Z: 17 20.316 2.039 0.760 0.708 0.938 0.875 CB 1.250 17 residues pruned to eliminate duplicates Z: 16 18.452 2.075 0.565 0.717 0.933 0.533 CB 1.291 16 residues pruned to eliminate duplicates Z: 16 21.695 2.081 0.728 0.819 0.933 0.667 CB 1.265 16 residues pruned to eliminate duplicates Z: 21 21.662 1.969 0.776 0.774 0.850 0.650 CB 1.279 21 residues pruned to eliminate duplicates Z: 16 20.125 1.817 0.796 0.845 0.933 0.533 CB 1.268 16 residues pruned to eliminate duplicates Z: 15 23.858 1.877 0.790 0.796 1.000 0.786 N 1.464 14 residues pruned to eliminate duplicates Z: 18 25.218 1.997 0.782 0.849 0.941 0.765 CB 1.354 18 residues pruned to eliminate duplicates Z: 19 23.605 2.035 0.743 0.848 0.944 0.778 CB 1.233 19 residues pruned to eliminate duplicates Z: 8 8.517 1.874 0.263 0.672 0.857 0.429 CB 1.353 8 residues pruned to eliminate duplicates Z: 12 10.747 1.795 0.375 0.648 0.818 0.455 N 1.397 30 residues pruned to eliminate duplicates Z: 6 3.753 1.591 0.056 0.461 0.800 0.600 O 1.298 Z: 6 2.729 1.647 0.288 0.259 0.600 0.200 N 1.263 Z: 8 8.167 1.733 0.233 0.745 1.000 0.714 N 1.160 8 residues pruned to eliminate duplicates Z: 10 11.185 1.748 0.580 0.676 0.889 0.333 N 1.292 10 residues pruned to eliminate duplicates Z: 8 10.076 1.716 0.442 0.692 1.000 0.714 N 1.292 8 residues pruned to eliminate duplicates Z: 13 7.380 1.844 0.289 0.421 0.750 0.417 CB 1.297 13 residues pruned to eliminate duplicates Z: 14 7.883 1.776 0.387 0.470 0.692 0.308 N 1.322 14 residues pruned to eliminate duplicates Z: 6 2.607 1.767 -0.014 0.193 0.600 0.000 N 1.608 6 residues pruned to eliminate duplicates Z: 14 6.844 1.786 0.214 0.446 0.846 0.462 N 1.094 14 residues pruned to eliminate duplicates Z: 15 6.642 1.829 0.071 0.397 0.857 0.429 N 1.179 15 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 9 D: 17 E: 16 F: 51 G: 9 CC for partial structure against native data = 20.04 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.492, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.638, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.641, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1075 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.444 2.174 -0.160 0.821 1.000 1.000 CB 1.195 B: 9 8.070 2.065 0.273 0.499 0.750 0.500 CB 1.448 C: 19 22.811 2.050 0.527 0.858 1.000 0.722 CB 1.265 D: 8 10.190 1.922 0.571 0.802 0.857 0.857 CB 1.143 E: 10 7.253 1.814 -0.076 0.890 1.000 0.778 CB 1.038 6 residues pruned to eliminate duplicates F: 16 22.101 1.970 0.633 0.857 1.000 0.800 CB 1.307 16 residues pruned to eliminate duplicates G: 13 15.543 1.984 0.126 0.819 1.000 0.750 N 1.523 H: 15 16.277 1.939 0.333 0.797 0.929 0.643 CB 1.396 13 residues pruned to eliminate duplicates I: 13 20.170 1.915 0.730 0.808 1.000 0.750 CA 1.344 8 residues pruned to eliminate duplicates J: 10 5.770 1.862 0.107 0.567 0.778 0.556 CB 1.125 K: 6 5.269 1.951 0.039 0.653 0.800 0.600 CB 1.260 6 residues pruned to eliminate duplicates L: 7 11.496 2.228 -0.048 0.816 1.000 1.000 CB 1.681 10 residues pruned to eliminate duplicates M: 15 13.955 1.853 0.781 0.759 0.929 0.714 CB 0.966 15 residues pruned to eliminate duplicates N: 13 19.196 2.158 0.402 0.881 1.000 0.917 CB 1.326 13 residues pruned to eliminate duplicates O: 14 17.691 2.111 0.496 0.887 1.000 0.923 CB 1.119 14 residues pruned to eliminate duplicates P: 15 17.810 2.033 0.639 0.806 1.000 0.714 CB 1.094 15 residues pruned to eliminate duplicates Q: 8 10.857 1.928 0.228 0.861 1.000 1.000 CB 1.274 6 residues pruned to eliminate duplicates R: 8 13.140 1.920 0.893 0.655 0.857 0.571 CB 1.380 9 residues pruned to eliminate duplicates S: 13 18.301 2.043 0.292 0.799 1.000 0.583 CB 1.540 13 residues pruned to eliminate duplicates T: 13 13.953 1.788 0.605 0.794 0.917 0.750 CB 1.184 13 residues pruned to eliminate duplicates U: 6 4.535 1.870 0.431 0.413 0.600 0.400 CA 1.384 6 residues pruned to eliminate duplicates V: 10 9.328 1.994 0.227 0.572 0.889 0.444 N 1.333 10 residues pruned to eliminate duplicates W: 10 11.289 1.990 0.374 0.640 1.000 0.556 N 1.207 8 residues pruned to eliminate duplicates X: 15 14.795 1.994 0.412 0.805 0.929 0.786 CB 1.159 15 residues pruned to eliminate duplicates Y: 10 10.102 1.968 0.430 0.563 0.778 0.333 N 1.447 Z: 8 7.858 1.899 -0.104 0.884 1.000 1.000 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 7.943 1.784 0.256 0.734 1.000 0.600 N 1.285 Z: 6 9.296 2.063 0.328 0.787 1.000 0.800 CB 1.179 6 residues pruned to eliminate duplicates Z: 10 5.442 1.897 0.461 0.402 0.556 0.333 CB 1.305 10 residues pruned to eliminate duplicates Z: 8 6.023 1.659 0.281 0.856 1.000 0.857 CB 0.790 Z: 8 11.358 2.023 0.428 0.626 0.857 0.714 N 1.541 8 residues pruned to eliminate duplicates 6 1.849 1.599 0.162 0.475 0.600 0.600 N 0.761 ? Z: 13 19.892 1.818 0.714 0.839 1.000 0.583 CB 1.377 13 residues pruned to eliminate duplicates Z: 13 10.958 1.947 -0.036 0.820 0.917 0.833 CB 1.393 13 residues pruned to eliminate duplicates Z: 17 14.753 1.877 0.507 0.763 0.875 0.688 CB 1.179 17 residues pruned to eliminate duplicates Z: 20 22.877 1.995 0.804 0.863 0.947 0.842 CB 1.129 19 residues pruned to eliminate duplicates Z: 13 3.923 1.678 0.315 0.523 0.667 0.500 CB 0.753 Z: 12 14.558 1.769 0.728 0.708 0.818 0.455 N 1.452 12 residues pruned to eliminate duplicates Z: 9 13.498 1.931 0.999 0.846 1.000 0.750 CB 0.918 9 residues pruned to eliminate duplicates Z: 6 7.459 1.954 0.480 0.662 0.800 0.800 N 1.240 6 residues pruned to eliminate duplicates Z: 13 5.960 1.551 0.562 0.259 0.750 0.417 CB 1.248 9 residues pruned to eliminate duplicates Z: 6 5.295 1.699 0.541 0.522 0.800 0.400 CB 1.106 Z: 6 7.892 1.998 -0.083 0.822 1.000 0.800 CB 1.457 13 residues pruned to eliminate duplicates Z: 13 16.181 1.910 0.515 0.821 1.000 0.917 CB 1.222 13 residues pruned to eliminate duplicates Z: 10 13.370 1.966 0.280 0.762 0.889 0.556 N 1.578 10 residues pruned to eliminate duplicates Z: 6 5.541 1.642 0.816 0.267 0.800 0.600 CB 1.354 Z: 8 7.305 1.780 0.449 0.612 0.714 0.714 CB 1.348 Z: 10 17.881 1.807 1.182 0.863 1.000 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 16 19.173 2.064 0.483 0.793 0.933 0.600 CB 1.340 16 residues pruned to eliminate duplicates Z: 7 7.269 1.756 0.048 0.577 1.000 0.500 N 1.496 Z: 6 5.888 2.016 0.511 0.574 0.800 0.600 CB 1.006 6 residues pruned to eliminate duplicates Z: 15 10.990 1.830 0.541 0.456 0.857 0.643 CB 1.271 Z: 7 2.091 1.296 0.133 0.244 0.833 0.667 CB 0.937 Z: 17 21.013 1.999 0.606 0.670 0.938 0.625 CB 1.492 17 residues pruned to eliminate duplicates Z: 7 2.518 1.345 0.008 0.427 0.833 0.333 CB 0.982 Z: 8 12.407 1.778 0.819 0.611 0.857 0.714 N 1.521 Z: 7 8.245 1.776 0.304 0.766 0.833 0.667 N 1.378 7 residues pruned to eliminate duplicates Z: 7 3.988 1.147 0.368 0.777 0.833 0.667 CA 0.975 6 1.995 1.445 0.373 0.258 0.800 0.200 CB 0.741 ? Z: 6 10.677 1.949 0.193 0.802 1.000 1.000 CB 1.578 8 residues pruned to eliminate duplicates Z: 7 7.330 1.680 0.478 0.742 1.000 1.000 CB 0.971 Z: 7 7.815 1.474 0.904 0.720 1.000 0.667 CB 0.933 Z: 11 5.843 1.532 0.543 0.394 0.800 0.700 N 1.093 10 residues pruned to eliminate duplicates Z: 12 15.823 1.750 0.507 0.919 1.000 1.000 CB 1.275 12 residues pruned to eliminate duplicates 6 1.690 1.528 0.275 0.297 0.800 0.600 O 0.609 ? Z: 9 11.770 1.827 0.290 0.885 1.000 1.000 CA 1.275 9 residues pruned to eliminate duplicates Z: 11 15.250 1.933 0.462 0.878 1.000 0.900 CA 1.238 11 residues pruned to eliminate duplicates 8 1.560 1.450 0.067 0.332 0.571 0.286 CB 0.801 ? Z: 9 11.242 1.886 0.619 0.700 0.875 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 6 3.848 1.455 0.857 0.351 0.800 0.400 N 0.935 Z: 6 7.906 1.852 0.324 0.755 1.000 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 6 5.655 1.433 0.317 0.777 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 9 6.411 1.553 0.449 0.758 1.000 0.625 CB 0.801 7 residues pruned to eliminate duplicates Z: 9 3.016 1.644 0.062 0.396 0.625 0.375 CB 1.091 Z: 6 2.112 1.609 1.060 0.123 0.600 0.600 CB 0.762 9 residues pruned to eliminate duplicates 6 1.677 1.216 0.080 0.370 0.800 0.600 C 0.821 ? Z: 6 7.826 2.055 0.368 0.807 0.800 0.600 CB 1.191 5 residues pruned to eliminate duplicates Z: 7 3.403 1.573 0.874 0.529 1.000 0.167 CB 0.458 Z: 10 11.651 1.792 0.704 0.856 1.000 0.778 CB 0.938 10 residues pruned to eliminate duplicates 8 1.609 1.375 0.553 0.342 0.571 0.286 CB 0.592 ? Z: 14 15.141 1.686 0.581 0.744 0.923 0.538 CB 1.372 14 residues pruned to eliminate duplicates Z: 15 9.527 1.876 0.432 0.321 0.929 0.357 CB 1.243 16 residues pruned to eliminate duplicates 6 0.978 1.283 0.297 0.320 0.800 0.600 CB 0.401 ? Z: 7 2.611 1.789 0.710 0.771 1.000 0.833 CB 0.274 Z: 12 4.854 1.377 0.648 0.279 0.727 0.545 CB 1.138 Z: 19 17.678 2.011 0.587 0.840 1.000 0.444 CB 0.974 19 residues pruned to eliminate duplicates Z: 17 9.221 1.738 0.525 0.340 0.875 0.625 CB 1.183 16 residues pruned to eliminate duplicates Z: 6 3.876 1.453 0.770 0.612 0.800 0.600 N 0.758 9 residues pruned to eliminate duplicates Z: 8 4.810 1.521 0.543 0.556 0.714 0.714 CB 1.027 Z: 17 8.081 1.623 0.661 0.324 0.875 0.625 CB 1.040 17 residues pruned to eliminate duplicates Z: 7 5.311 1.771 0.602 0.275 0.833 0.333 CB 1.184 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 10.561 2.113 0.257 0.872 1.000 1.000 CB 1.183 7 residues pruned to eliminate duplicates Z: 7 8.686 2.080 0.239 0.846 0.833 0.667 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 8.299 2.111 0.358 0.801 0.833 0.833 CB 1.090 7 residues pruned to eliminate duplicates Z: 7 10.340 2.135 0.371 0.843 1.000 0.833 CB 1.074 7 residues pruned to eliminate duplicates Z: 6 9.993 2.147 0.498 0.815 1.000 0.600 CB 1.057 6 residues pruned to eliminate duplicates Z: 13 4.999 1.646 0.274 0.573 0.833 0.333 CB 0.770 13 residues pruned to eliminate duplicates Z: 8 13.860 2.185 0.179 0.705 1.000 0.571 N 1.688 9 residues pruned to eliminate duplicates Z: 8 6.673 1.514 0.962 0.482 1.000 0.571 CB 0.865 8 residues pruned to eliminate duplicates Z: 10 9.867 2.059 0.133 0.626 0.889 0.444 N 1.408 10 residues pruned to eliminate duplicates Z: 8 11.352 2.016 0.121 0.870 1.000 1.000 CB 1.387 8 residues pruned to eliminate duplicates Z: 9 8.606 1.959 -0.061 0.831 1.000 1.000 CB 1.242 9 residues pruned to eliminate duplicates Z: 7 6.022 1.966 0.207 0.381 0.833 0.833 CB 1.411 Z: 9 10.022 1.986 0.175 0.837 1.000 0.875 CB 1.136 16 residues pruned to eliminate duplicates Z: 11 11.407 1.932 0.337 0.616 1.000 0.500 CB 1.252 13 residues pruned to eliminate duplicates Z: 10 14.245 1.962 0.383 0.744 1.000 0.667 CB 1.407 11 residues pruned to eliminate duplicates Z: 7 4.393 1.644 0.997 0.375 0.667 0.333 CB 0.936 7 residues pruned to eliminate duplicates Z: 16 10.279 1.832 0.607 0.327 0.867 0.467 CB 1.258 16 residues pruned to eliminate duplicates Z: 16 10.569 1.827 0.646 0.368 0.867 0.667 CB 1.207 16 residues pruned to eliminate duplicates Z: 20 9.791 1.747 0.422 0.344 0.895 0.421 CB 1.198 20 residues pruned to eliminate duplicates Z: 16 5.997 1.746 0.391 0.305 0.667 0.400 CB 1.187 16 residues pruned to eliminate duplicates Z: 16 12.178 1.821 0.725 0.377 0.933 0.467 CB 1.224 19 residues pruned to eliminate duplicates Z: 7 6.522 1.674 0.329 0.394 1.000 0.667 CB 1.340 6 residues pruned to eliminate duplicates Z: 6 5.323 1.442 0.533 0.445 1.000 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 15 13.161 1.843 0.411 0.713 1.000 0.500 CB 1.116 13 residues pruned to eliminate duplicates Z: 14 16.406 1.869 0.673 0.732 0.923 0.615 CB 1.280 14 residues pruned to eliminate duplicates Z: 12 10.652 1.812 0.554 0.492 0.909 0.545 CB 1.265 12 residues pruned to eliminate duplicates Z: 14 17.353 1.923 0.743 0.663 1.000 0.615 CB 1.234 15 residues pruned to eliminate duplicates Z: 15 15.799 1.817 0.578 0.683 0.929 0.786 CA 1.340 15 residues pruned to eliminate duplicates Z: 15 18.160 1.869 0.622 0.696 1.000 0.786 CA 1.338 15 residues pruned to eliminate duplicates Z: 13 13.227 1.899 0.437 0.746 0.833 0.667 CB 1.348 13 residues pruned to eliminate duplicates Z: 11 14.149 1.943 0.630 0.805 0.900 0.800 CA 1.203 11 residues pruned to eliminate duplicates Z: 9 20.133 2.089 0.981 0.756 1.000 0.750 CB 1.369 9 residues pruned to eliminate duplicates Z: 11 18.167 1.860 0.904 0.761 1.000 0.700 CB 1.287 11 residues pruned to eliminate duplicates Z: 10 20.519 1.974 1.192 0.852 0.889 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 9 22.946 1.992 1.388 0.881 1.000 0.625 CB 1.235 9 residues pruned to eliminate duplicates Z: 15 14.585 1.939 0.521 0.645 0.929 0.571 CB 1.243 15 residues pruned to eliminate duplicates Z: 13 24.755 2.255 0.717 0.787 1.000 0.583 CB 1.435 13 residues pruned to eliminate duplicates Z: 16 16.526 2.026 0.548 0.625 0.867 0.600 CB 1.396 16 residues pruned to eliminate duplicates Z: 13 18.740 2.025 0.771 0.776 1.000 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 18 17.823 1.945 0.681 0.653 0.941 0.647 CB 1.217 18 residues pruned to eliminate duplicates Z: 18 18.106 2.020 0.698 0.592 0.882 0.529 CB 1.329 18 residues pruned to eliminate duplicates Z: 16 16.624 2.071 0.399 0.633 0.933 0.667 CB 1.401 16 residues pruned to eliminate duplicates Z: 14 24.409 2.196 0.939 0.802 1.000 0.692 CB 1.221 14 residues pruned to eliminate duplicates Z: 14 22.276 2.099 0.829 0.867 1.000 0.462 CB 1.177 14 residues pruned to eliminate duplicates Z: 15 28.301 2.148 0.925 0.815 1.000 0.571 CB 1.390 15 residues pruned to eliminate duplicates Z: 14 22.647 2.121 0.810 0.893 1.000 0.846 CB 1.174 14 residues pruned to eliminate duplicates Z: 16 20.685 2.079 0.863 0.742 0.933 0.733 CB 1.189 15 residues pruned to eliminate duplicates Z: 12 19.658 2.017 0.968 0.895 1.000 0.818 CB 1.070 12 residues pruned to eliminate duplicates Z: 32 24.577 1.998 0.666 0.638 0.871 0.452 CB 1.338 35 residues pruned to eliminate duplicates Z: 19 24.462 1.975 0.886 0.867 0.889 0.778 CB 1.274 19 residues pruned to eliminate duplicates Z: 19 13.021 1.921 0.541 0.607 0.778 0.444 CB 1.204 19 residues pruned to eliminate duplicates Z: 17 8.323 1.656 0.394 0.524 0.812 0.562 CB 1.083 23 residues pruned to eliminate duplicates Z: 15 11.113 1.923 0.186 0.473 0.929 0.286 CB 1.442 15 residues pruned to eliminate duplicates Z: 16 11.607 1.908 0.373 0.415 0.933 0.333 CB 1.339 16 residues pruned to eliminate duplicates Z: 11 7.397 1.890 0.313 0.427 1.000 0.300 CB 1.017 11 residues pruned to eliminate duplicates Z: 17 10.476 1.907 0.401 0.382 0.938 0.375 CB 1.185 12 residues pruned to eliminate duplicates Z: 17 14.697 2.020 0.203 0.649 1.000 0.375 CB 1.316 16 residues pruned to eliminate duplicates Z: 13 16.644 2.065 0.186 0.755 1.000 0.750 CB 1.563 13 residues pruned to eliminate duplicates Z: 14 17.345 1.938 0.357 0.771 0.923 0.769 N 1.559 14 residues pruned to eliminate duplicates Z: 12 15.247 2.099 0.218 0.611 0.909 0.545 CB 1.779 12 residues pruned to eliminate duplicates Z: 9 4.648 2.009 0.162 0.275 0.750 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 15 16.229 2.034 0.468 0.624 0.857 0.714 CB 1.507 15 residues pruned to eliminate duplicates Z: 17 15.494 1.987 0.461 0.521 0.875 0.438 CB 1.494 16 residues pruned to eliminate duplicates Z: 11 14.617 1.881 0.391 0.773 0.900 0.400 N 1.542 11 residues pruned to eliminate duplicates Z: 15 12.414 1.997 0.259 0.499 0.857 0.357 CB 1.541 15 residues pruned to eliminate duplicates Z: 15 11.998 2.003 0.259 0.493 0.857 0.429 CB 1.494 15 residues pruned to eliminate duplicates Z: 8 6.406 1.931 0.591 0.709 0.857 0.714 CB 0.761 Z: 10 14.246 1.999 0.410 0.866 1.000 0.889 CB 1.234 24 residues pruned to eliminate duplicates Z: 11 6.578 1.780 0.706 0.279 0.800 0.500 CB 1.100 11 residues pruned to eliminate duplicates Z: 9 8.642 1.777 0.884 0.634 0.875 0.750 CB 0.920 9 residues pruned to eliminate duplicates Z: 11 6.818 1.640 0.204 0.591 0.900 0.500 N 1.113 9 residues pruned to eliminate duplicates Z: 7 7.086 1.762 0.242 0.707 1.000 0.667 N 1.095 7 residues pruned to eliminate duplicates Z: 9 5.476 1.734 0.140 0.633 0.750 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 7 7.178 1.793 0.238 0.737 1.000 0.667 N 1.067 7 residues pruned to eliminate duplicates Z: 12 5.512 1.590 0.377 0.610 0.727 0.364 CB 0.940 12 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 10 E: 17 F: 14 G: 33 H: 16 I: 10 CC for partial structure against native data = 21.20 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.494, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.574, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.636, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.639, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.640, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1125 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.099 2.023 0.213 0.812 1.000 0.875 CB 1.329 B: 8 7.208 2.078 0.169 0.555 0.714 0.571 CB 1.489 C: 8 5.782 1.842 0.408 0.406 0.714 0.571 CB 1.302 D: 9 11.462 2.006 0.103 0.785 1.000 0.750 CB 1.426 9 residues pruned to eliminate duplicates E: 9 11.191 1.891 0.200 0.853 1.000 0.750 CB 1.289 9 residues pruned to eliminate duplicates F: 15 17.240 1.993 0.343 0.729 1.000 0.500 CB 1.401 G: 18 19.123 1.964 0.635 0.841 0.941 0.765 CB 1.144 H: 21 20.165 1.887 0.598 0.866 1.000 0.800 CB 1.095 18 residues pruned to eliminate duplicates I: 16 21.316 2.090 0.744 0.782 0.933 0.667 CB 1.262 16 residues pruned to eliminate duplicates J: 9 11.302 1.961 0.302 0.749 0.875 0.625 CB 1.432 9 residues pruned to eliminate duplicates K: 15 23.377 2.067 0.827 0.875 1.000 0.786 CB 1.203 15 residues pruned to eliminate duplicates L: 10 15.572 1.826 0.664 0.837 1.000 0.667 N 1.278 M: 13 10.633 1.790 0.621 0.514 0.833 0.417 N 1.252 N: 9 6.187 2.024 0.099 0.466 0.750 0.500 CB 1.358 7 residues pruned to eliminate duplicates O: 13 12.630 2.002 0.312 0.728 0.917 0.667 CB 1.233 13 residues pruned to eliminate duplicates P: 8 6.397 1.804 0.770 0.468 0.714 0.429 N 1.096 8 residues pruned to eliminate duplicates Q: 7 9.913 1.850 0.582 0.665 0.833 0.333 CA 1.424 8 residues pruned to eliminate duplicates R: 10 15.272 1.970 0.810 0.804 0.889 0.889 CB 1.232 10 residues pruned to eliminate duplicates S: 13 12.179 1.829 0.570 0.621 0.833 0.583 CB 1.310 14 residues pruned to eliminate duplicates T: 9 13.528 1.874 0.904 0.860 1.000 0.375 CB 0.985 8 residues pruned to eliminate duplicates U: 10 14.109 1.799 0.945 0.881 0.889 0.778 CB 1.095 10 residues pruned to eliminate duplicates V: 16 22.835 2.052 0.755 0.810 0.933 0.800 CB 1.339 16 residues pruned to eliminate duplicates W: 6 2.329 1.740 0.493 0.583 0.800 0.400 CB 0.463 X: 9 9.684 1.933 0.265 0.600 1.000 0.375 CB 1.273 8 residues pruned to eliminate duplicates Y: 6 5.828 1.943 -0.041 0.720 0.800 0.800 CB 1.432 Z: 9 13.107 1.627 0.843 0.753 0.875 0.500 N 1.410 11 residues pruned to eliminate duplicates Z: 13 14.554 2.002 0.356 0.774 0.833 0.833 CB 1.456 13 residues pruned to eliminate duplicates Z: 11 8.378 1.847 0.187 0.502 0.900 0.800 N 1.341 11 residues pruned to eliminate duplicates Z: 12 16.583 2.049 0.437 0.785 0.909 0.636 CB 1.454 10 residues pruned to eliminate duplicates Z: 11 5.801 1.568 0.311 0.800 1.000 0.900 CB 0.686 Z: 8 11.891 1.761 0.868 0.630 0.857 0.714 CB 1.410 7 residues pruned to eliminate duplicates Z: 6 4.880 1.692 0.461 0.620 0.800 0.600 N 0.985 6 residues pruned to eliminate duplicates Z: 11 4.577 1.753 0.264 0.446 0.900 0.500 CB 0.768 11 residues pruned to eliminate duplicates Z: 10 15.275 1.916 0.732 0.889 0.889 0.778 N 1.243 10 residues pruned to eliminate duplicates Z: 8 6.591 1.791 0.339 0.710 0.857 0.571 CB 1.002 Z: 9 6.605 1.721 0.486 0.900 1.000 1.000 CB 0.652 11 residues pruned to eliminate duplicates Z: 21 17.321 1.950 0.657 0.783 0.800 0.600 CB 1.168 21 residues pruned to eliminate duplicates Z: 6 6.588 1.544 0.704 0.606 0.800 0.600 O 1.266 Z: 8 4.867 1.456 0.750 0.305 0.714 0.286 N 1.256 Z: 13 14.964 1.978 0.331 0.792 0.917 0.667 CB 1.384 12 residues pruned to eliminate duplicates Z: 6 5.925 1.366 0.396 0.784 1.000 0.800 CB 1.082 6 residues pruned to eliminate duplicates Z: 7 3.816 1.859 0.326 0.709 0.833 0.833 CB 0.627 7 residues pruned to eliminate duplicates Z: 6 4.369 1.225 0.427 0.794 1.000 0.800 O 0.864 Z: 7 8.568 1.868 0.506 0.866 0.833 0.833 N 1.092 7 residues pruned to eliminate duplicates Z: 7 5.701 1.817 -0.075 0.544 1.000 0.500 CB 1.327 7 residues pruned to eliminate duplicates Z: 11 16.193 1.857 0.664 0.895 0.900 0.800 CB 1.319 10 residues pruned to eliminate duplicates Z: 9 5.459 1.626 0.610 0.380 0.625 0.500 N 1.340 Z: 8 10.850 1.792 0.695 0.725 0.857 0.714 N 1.286 9 residues pruned to eliminate duplicates Z: 9 7.071 1.771 0.309 0.500 0.750 0.500 N 1.437 9 residues pruned to eliminate duplicates Z: 11 4.599 1.652 0.539 0.335 0.700 0.500 CB 0.979 6 residues pruned to eliminate duplicates Z: 9 6.342 1.876 0.137 0.568 0.875 0.375 CB 1.125 9 residues pruned to eliminate duplicates Z: 8 8.567 1.894 -0.064 0.727 1.000 0.714 N 1.489 8 residues pruned to eliminate duplicates Z: 6 7.226 1.784 0.418 0.461 1.000 0.800 CB 1.328 Z: 7 4.583 1.429 0.563 0.292 1.000 0.667 CA 1.058 Z: 15 8.985 1.751 0.607 0.340 0.786 0.571 CB 1.294 5 residues pruned to eliminate duplicates Z: 13 15.091 1.804 0.501 0.835 1.000 1.000 CB 1.205 11 residues pruned to eliminate duplicates Z: 9 4.794 1.644 0.458 0.495 0.625 0.250 CB 1.137 Z: 9 9.402 1.839 0.673 0.584 0.875 0.375 CB 1.139 9 residues pruned to eliminate duplicates Z: 9 5.935 1.650 0.199 0.739 0.875 0.625 CB 0.978 8 residues pruned to eliminate duplicates Z: 16 22.825 2.064 0.761 0.894 1.000 0.667 CB 1.163 16 residues pruned to eliminate duplicates Z: 6 5.976 1.821 0.376 0.793 1.000 0.600 CB 0.825 Z: 16 13.756 1.768 0.691 0.494 0.867 0.467 CA 1.380 16 residues pruned to eliminate duplicates Z: 10 18.603 1.885 0.967 0.833 0.889 0.778 CB 1.411 10 residues pruned to eliminate duplicates Z: 12 4.630 1.653 0.356 0.290 0.636 0.364 CB 1.239 Z: 13 17.379 2.149 0.751 0.717 0.833 0.500 CB 1.314 13 residues pruned to eliminate duplicates Z: 9 7.070 1.774 0.165 0.561 1.000 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 7 5.844 1.756 0.262 0.726 1.000 0.833 CB 0.878 7 residues pruned to eliminate duplicates Z: 11 13.921 1.947 0.456 0.753 0.900 0.800 N 1.376 11 residues pruned to eliminate duplicates Z: 15 16.281 1.781 0.535 0.794 1.000 0.857 CB 1.230 13 residues pruned to eliminate duplicates Z: 6 4.298 1.690 0.276 0.595 0.800 0.800 CB 1.017 Z: 8 3.779 1.737 0.672 0.409 0.571 0.286 CB 0.946 Z: 8 6.699 1.622 0.649 0.431 0.857 0.714 N 1.186 Z: 10 6.057 1.644 0.537 0.514 0.778 0.556 CB 1.013 10 residues pruned to eliminate duplicates Z: 8 4.582 1.682 0.284 0.764 1.000 0.571 CB 0.635 8 residues pruned to eliminate duplicates Z: 11 7.295 1.650 0.556 0.422 0.800 0.500 CB 1.219 Z: 6 2.617 1.255 0.501 0.360 0.800 0.400 N 0.903 Z: 9 7.007 1.577 0.500 0.648 0.750 0.625 N 1.217 9 residues pruned to eliminate duplicates Z: 10 2.408 1.544 0.251 0.257 0.667 0.333 CB 0.823 Z: 13 7.905 1.695 0.495 0.530 0.833 0.583 CB 1.049 13 residues pruned to eliminate duplicates Z: 6 3.963 1.329 0.386 0.496 0.800 0.800 CB 1.207 Z: 14 13.549 1.920 0.738 0.518 0.846 0.538 CB 1.307 28 residues pruned to eliminate duplicates Z: 7 7.250 1.801 0.455 0.572 0.833 0.667 CB 1.264 7 residues pruned to eliminate duplicates Z: 16 7.592 1.689 0.500 0.372 0.800 0.600 CB 1.108 16 residues pruned to eliminate duplicates 6 0.694 1.258 -0.171 0.292 0.800 0.600 CB 0.469 ? Z: 9 5.180 1.833 -0.060 0.575 0.750 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 10 12.366 1.860 0.524 0.721 0.889 0.778 CB 1.339 10 residues pruned to eliminate duplicates Z: 6 3.759 1.351 0.275 0.461 1.000 0.400 N 1.015 Z: 10 11.871 1.714 0.723 0.868 1.000 0.556 CB 0.979 10 residues pruned to eliminate duplicates Z: 15 14.851 1.909 0.708 0.450 0.929 0.714 CB 1.379 16 residues pruned to eliminate duplicates Z: 8 2.894 1.606 0.276 0.371 0.857 0.571 CB 0.715 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.814 1.484 0.495 0.274 1.000 0.400 CB 0.733 Z: 6 9.918 2.034 0.813 0.651 0.800 0.800 CB 1.306 6 residues pruned to eliminate duplicates Z: 7 10.461 1.941 0.687 0.780 0.833 0.500 CB 1.222 5 residues pruned to eliminate duplicates Z: 7 9.943 2.072 0.535 0.827 0.833 0.833 CB 1.154 7 residues pruned to eliminate duplicates Z: 8 9.235 2.001 0.533 0.713 0.857 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 6 12.573 2.214 0.659 0.820 1.000 0.800 CB 1.160 7 residues pruned to eliminate duplicates Z: 8 10.931 2.044 0.120 0.777 1.000 0.571 CB 1.413 8 residues pruned to eliminate duplicates Z: 9 12.475 2.037 0.386 0.773 0.875 0.750 CB 1.403 23 residues pruned to eliminate duplicates Z: 8 11.928 2.065 0.182 0.763 1.000 0.714 CB 1.463 8 residues pruned to eliminate duplicates Z: 9 10.131 2.010 -0.028 0.602 1.000 0.625 CB 1.663 9 residues pruned to eliminate duplicates Z: 9 9.515 2.010 0.409 0.607 0.750 0.750 CB 1.431 9 residues pruned to eliminate duplicates Z: 10 9.789 1.858 0.184 0.762 1.000 0.778 CB 1.176 10 residues pruned to eliminate duplicates Z: 9 15.167 2.037 0.343 0.779 1.000 0.750 CB 1.531 9 residues pruned to eliminate duplicates Z: 10 14.161 1.937 0.506 0.760 0.889 0.778 CB 1.444 10 residues pruned to eliminate duplicates Z: 10 6.923 1.854 0.550 0.496 0.778 0.333 CB 1.036 10 residues pruned to eliminate duplicates Z: 10 8.669 1.842 0.482 0.504 0.889 0.444 CB 1.186 10 residues pruned to eliminate duplicates Z: 14 9.974 1.836 0.532 0.356 0.846 0.462 CB 1.358 14 residues pruned to eliminate duplicates Z: 16 11.980 1.880 0.716 0.385 0.867 0.467 CB 1.250 16 residues pruned to eliminate duplicates Z: 17 8.825 1.815 0.503 0.360 0.750 0.500 CB 1.254 17 residues pruned to eliminate duplicates Z: 12 5.641 1.729 0.345 0.293 0.818 0.455 CB 1.127 12 residues pruned to eliminate duplicates Z: 17 10.910 1.798 0.640 0.345 0.875 0.500 CB 1.251 17 residues pruned to eliminate duplicates Z: 16 13.394 1.886 0.665 0.461 0.867 0.600 CB 1.322 15 residues pruned to eliminate duplicates Z: 6 2.441 1.480 0.379 0.147 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates Z: 15 13.610 1.933 0.573 0.392 0.929 0.500 CB 1.445 15 residues pruned to eliminate duplicates Z: 14 3.383 1.803 0.365 0.105 0.692 0.154 CB 0.911 14 residues pruned to eliminate duplicates Z: 7 3.635 1.682 0.168 0.340 1.000 0.500 CA 0.900 7 residues pruned to eliminate duplicates Z: 11 8.435 1.823 0.440 0.408 0.900 0.500 CB 1.244 11 residues pruned to eliminate duplicates 6 1.735 1.515 0.668 0.195 0.800 0.600 CA 0.552 ? Z: 14 15.253 1.776 0.388 0.750 1.000 0.692 CB 1.373 14 residues pruned to eliminate duplicates Z: 15 18.515 1.819 0.854 0.640 1.000 0.643 CA 1.287 15 residues pruned to eliminate duplicates Z: 13 21.784 1.885 0.964 0.705 1.000 0.750 CB 1.409 19 residues pruned to eliminate duplicates Z: 13 13.409 1.644 0.874 0.637 0.917 0.500 CB 1.205 13 residues pruned to eliminate duplicates Z: 9 17.010 1.986 0.658 0.828 1.000 0.625 CA 1.375 9 residues pruned to eliminate duplicates Z: 14 10.793 1.810 0.251 0.609 0.923 0.462 N 1.292 14 residues pruned to eliminate duplicates Z: 9 17.826 1.985 0.868 0.868 1.000 0.750 CB 1.242 9 residues pruned to eliminate duplicates Z: 10 22.820 2.014 0.997 0.884 1.000 0.778 N 1.367 11 residues pruned to eliminate duplicates Z: 11 15.135 1.839 0.948 0.865 0.900 0.500 CB 1.088 10 residues pruned to eliminate duplicates Z: 10 18.173 1.856 1.098 0.842 0.889 0.667 CB 1.304 10 residues pruned to eliminate duplicates Z: 15 16.845 2.018 0.604 0.699 0.857 0.714 CB 1.353 16 residues pruned to eliminate duplicates Z: 17 24.387 2.029 0.618 0.845 1.000 0.812 CB 1.380 17 residues pruned to eliminate duplicates Z: 14 21.737 2.185 0.808 0.855 1.000 0.769 CB 1.126 14 residues pruned to eliminate duplicates Z: 17 23.215 2.066 0.823 0.695 0.938 0.625 CB 1.376 17 residues pruned to eliminate duplicates Z: 15 27.173 2.154 0.850 0.792 1.000 0.714 CB 1.411 15 residues pruned to eliminate duplicates Z: 16 22.011 2.072 0.895 0.831 0.933 0.667 CB 1.165 16 residues pruned to eliminate duplicates Z: 17 21.477 2.067 0.793 0.665 1.000 0.688 CB 1.244 17 residues pruned to eliminate duplicates Z: 12 18.884 1.976 1.064 0.779 0.909 0.545 CB 1.201 12 residues pruned to eliminate duplicates Z: 17 19.809 2.027 0.694 0.801 0.875 0.625 CB 1.268 17 residues pruned to eliminate duplicates Z: 16 22.961 2.144 0.760 0.728 0.933 0.733 CB 1.370 15 residues pruned to eliminate duplicates Z: 20 21.499 1.983 0.752 0.829 0.895 0.579 CB 1.194 20 residues pruned to eliminate duplicates Z: 15 18.861 2.081 0.675 0.807 1.000 0.357 CB 1.106 15 residues pruned to eliminate duplicates Z: 16 22.314 2.124 0.858 0.747 0.933 0.600 CB 1.254 16 residues pruned to eliminate duplicates Z: 31 22.320 1.988 0.556 0.656 0.900 0.433 CB 1.267 31 residues pruned to eliminate duplicates Z: 21 17.285 2.017 0.717 0.784 0.900 0.500 CB 0.966 21 residues pruned to eliminate duplicates Z: 33 22.134 1.946 0.556 0.630 0.938 0.344 CB 1.219 33 residues pruned to eliminate duplicates Z: 30 20.715 2.017 0.559 0.687 0.862 0.379 CB 1.196 30 residues pruned to eliminate duplicates Z: 22 20.053 1.962 0.754 0.663 0.905 0.429 CB 1.208 22 residues pruned to eliminate duplicates Z: 17 6.918 1.792 0.193 0.295 0.875 0.312 CB 1.163 13 residues pruned to eliminate duplicates Z: 7 7.866 1.688 0.597 0.395 1.000 0.667 CB 1.332 7 residues pruned to eliminate duplicates Z: 15 10.977 1.916 0.288 0.419 1.000 0.429 CB 1.294 15 residues pruned to eliminate duplicates Z: 12 12.393 2.044 0.458 0.511 0.909 0.545 CB 1.364 12 residues pruned to eliminate duplicates Z: 20 10.238 1.806 0.359 0.366 0.895 0.421 CB 1.235 20 residues pruned to eliminate duplicates Z: 12 13.267 1.940 0.306 0.547 1.000 0.636 N 1.509 12 residues pruned to eliminate duplicates Z: 17 12.850 1.885 0.513 0.417 0.938 0.375 CB 1.310 17 residues pruned to eliminate duplicates Z: 19 12.021 1.815 0.567 0.367 0.889 0.222 N 1.293 19 residues pruned to eliminate duplicates Z: 11 2.201 1.439 0.773 0.164 0.600 0.300 N 0.684 4 residues pruned to eliminate duplicates Z: 15 14.475 1.935 0.239 0.624 1.000 0.643 N 1.436 15 residues pruned to eliminate duplicates Z: 16 16.891 2.069 0.284 0.587 1.000 0.467 CB 1.510 16 residues pruned to eliminate duplicates Z: 11 11.735 1.928 0.294 0.529 0.900 0.500 CB 1.607 11 residues pruned to eliminate duplicates Z: 10 9.439 2.049 0.241 0.379 0.889 0.333 N 1.584 10 residues pruned to eliminate duplicates Z: 18 15.710 1.977 0.173 0.511 1.000 0.412 CB 1.624 18 residues pruned to eliminate duplicates Z: 13 9.740 1.888 0.194 0.453 0.917 0.500 CB 1.428 13 residues pruned to eliminate duplicates Z: 15 11.953 1.944 0.267 0.498 0.857 0.286 CB 1.516 15 residues pruned to eliminate duplicates Z: 23 15.029 1.868 0.274 0.543 0.955 0.364 CB 1.352 22 residues pruned to eliminate duplicates Z: 12 16.691 2.051 0.290 0.750 1.000 0.636 CB 1.522 12 residues pruned to eliminate duplicates Z: 18 10.362 1.849 0.222 0.469 0.824 0.529 CB 1.394 18 residues pruned to eliminate duplicates Z: 19 14.133 1.986 0.299 0.468 0.944 0.556 CB 1.411 19 residues pruned to eliminate duplicates Z: 12 10.695 1.879 0.333 0.564 1.000 0.364 CB 1.210 12 residues pruned to eliminate duplicates Z: 19 13.656 1.977 0.437 0.423 0.833 0.389 CB 1.472 19 residues pruned to eliminate duplicates Z: 14 10.704 1.969 0.340 0.543 0.923 0.538 CB 1.169 14 residues pruned to eliminate duplicates Z: 9 11.376 1.853 0.282 0.717 1.000 0.625 CB 1.391 9 residues pruned to eliminate duplicates Z: 9 6.693 1.575 0.274 0.576 1.000 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 9 8.798 1.823 0.209 0.643 1.000 0.625 CB 1.235 8 residues pruned to eliminate duplicates Z: 7 8.654 1.949 0.285 0.662 1.000 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 9 10.573 1.892 0.483 0.667 0.875 0.500 CB 1.305 9 residues pruned to eliminate duplicates Z: 9 10.635 1.802 0.511 0.671 1.000 0.625 CB 1.180 9 residues pruned to eliminate duplicates Z: 8 9.405 1.888 0.767 0.596 0.857 0.571 CB 1.134 8 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 9 D: 16 E: 16 F: 41 G: 13 CC for partial structure against native data = 17.22 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.500, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.642, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.643, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.642, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1139 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 15.465 2.069 0.432 0.830 1.000 0.714 CB 1.049 B: 7 8.526 2.155 -0.071 0.847 1.000 1.000 CB 1.291 C: 18 7.954 1.749 0.318 0.400 0.765 0.529 CB 1.216 D: 8 6.306 1.876 -0.149 0.823 1.000 0.714 CB 1.128 8 residues pruned to eliminate duplicates E: 13 9.798 1.857 0.254 0.435 0.833 0.417 N 1.559 18 residues pruned to eliminate duplicates F: 10 13.951 1.927 0.535 0.843 0.889 0.667 N 1.316 G: 18 16.763 2.019 0.422 0.854 0.882 0.824 CB 1.185 14 residues pruned to eliminate duplicates H: 19 14.797 1.939 0.203 0.872 1.000 0.778 CB 1.090 19 residues pruned to eliminate duplicates I: 10 17.526 1.934 0.580 0.886 1.000 0.889 CB 1.379 10 residues pruned to eliminate duplicates J: 15 17.868 1.889 0.539 0.903 1.000 0.929 CB 1.171 15 residues pruned to eliminate duplicates K: 13 13.825 1.859 0.684 0.507 0.833 0.417 CB 1.520 13 residues pruned to eliminate duplicates L: 6 6.606 2.040 -0.051 0.688 0.800 0.800 CB 1.606 M: 8 8.136 1.719 0.335 0.822 0.857 0.714 CB 1.182 6 residues pruned to eliminate duplicates N: 8 10.031 1.794 0.196 0.881 1.000 1.000 CB 1.279 O: 11 7.128 1.609 0.814 0.284 0.900 0.400 CB 1.095 P: 7 10.273 1.835 0.589 0.769 1.000 0.667 CA 1.133 Q: 7 4.062 1.950 -0.310 0.482 0.833 0.667 CB 1.507 7 residues pruned to eliminate duplicates R: 8 13.249 2.039 0.347 0.751 0.857 0.857 CB 1.700 9 residues pruned to eliminate duplicates S: 8 6.477 1.843 0.181 0.543 0.857 0.714 N 1.258 T: 10 16.293 1.886 0.999 0.809 0.889 0.444 CB 1.238 10 residues pruned to eliminate duplicates U: 9 4.020 1.736 0.179 0.393 0.750 0.500 CB 1.037 9 residues pruned to eliminate duplicates V: 17 8.815 1.802 0.515 0.461 0.750 0.625 CB 1.121 5 residues pruned to eliminate duplicates W: 6 7.099 1.749 0.478 0.712 1.000 0.800 CB 1.014 X: 6 6.034 1.840 0.273 0.657 0.800 0.800 N 1.245 6 residues pruned to eliminate duplicates Y: 11 17.566 1.889 0.955 0.890 0.900 0.700 N 1.203 10 residues pruned to eliminate duplicates Z: 8 12.617 1.716 0.636 0.858 1.000 0.714 CB 1.251 8 residues pruned to eliminate duplicates Z: 8 8.765 1.912 0.027 0.853 1.000 0.857 CB 1.248 9 residues pruned to eliminate duplicates Z: 21 15.986 1.857 0.597 0.500 0.900 0.500 CB 1.339 19 residues pruned to eliminate duplicates Z: 9 4.983 1.750 0.446 0.397 0.750 0.375 N 1.035 9 residues pruned to eliminate duplicates Z: 6 3.266 1.664 0.085 0.295 0.800 0.600 N 1.271 6 residues pruned to eliminate duplicates Z: 8 2.559 1.695 0.088 0.283 0.571 0.429 N 1.172 8 residues pruned to eliminate duplicates Z: 9 8.827 1.794 0.609 0.667 0.875 0.875 CB 1.058 8 residues pruned to eliminate duplicates Z: 11 19.893 1.834 1.016 0.903 1.000 0.900 N 1.213 11 residues pruned to eliminate duplicates Z: 8 12.835 2.001 0.475 0.619 1.000 0.714 CB 1.469 8 residues pruned to eliminate duplicates Z: 8 10.996 1.981 0.194 0.692 0.857 0.857 CB 1.719 8 residues pruned to eliminate duplicates Z: 8 9.312 1.782 0.576 0.719 0.857 0.286 CA 1.199 8 residues pruned to eliminate duplicates Z: 7 6.398 1.684 0.414 0.661 0.833 0.500 CB 1.134 Z: 14 9.299 1.844 0.647 0.487 0.692 0.462 CB 1.243 9 residues pruned to eliminate duplicates Z: 16 20.427 1.850 0.733 0.876 1.000 0.867 CB 1.195 19 residues pruned to eliminate duplicates Z: 9 8.187 1.750 0.396 0.760 0.875 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 11 20.591 1.822 1.014 0.894 1.000 0.700 N 1.273 11 residues pruned to eliminate duplicates Z: 7 3.282 1.665 -0.169 0.676 0.833 0.667 CB 0.988 Z: 6 3.209 1.570 0.095 0.281 1.000 0.800 CB 1.069 Z: 13 7.685 1.730 0.522 0.333 0.750 0.500 N 1.348 13 residues pruned to eliminate duplicates Z: 17 9.762 1.793 0.457 0.379 0.812 0.625 CB 1.307 17 residues pruned to eliminate duplicates Z: 7 3.939 1.442 0.085 0.542 1.000 0.500 N 0.986 Z: 8 4.883 1.716 0.376 0.273 0.857 0.429 CB 1.179 Z: 7 4.440 1.461 0.309 0.614 0.833 0.667 CB 1.021 10 1.732 1.607 0.235 0.243 0.444 0.333 N 0.881 ? Z: 21 14.406 1.890 0.590 0.746 0.900 0.500 CB 0.956 21 residues pruned to eliminate duplicates Z: 9 5.684 1.666 0.264 0.483 0.875 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 9 4.534 1.805 -0.026 0.621 0.875 0.750 CB 0.929 8 residues pruned to eliminate duplicates Z: 10 6.529 1.691 0.263 0.500 0.889 0.667 CB 1.146 Z: 6 2.466 1.453 0.977 0.334 1.000 0.600 CB 0.460 Z: 12 2.881 1.392 0.285 0.419 0.727 0.545 CB 0.726 Z: 7 6.150 1.632 0.368 0.735 0.833 0.667 CB 1.093 Z: 7 3.956 1.325 0.926 0.466 0.667 0.333 CB 0.982 Z: 15 6.729 1.367 0.545 0.646 0.857 0.429 CB 0.867 6 residues pruned to eliminate duplicates 6 1.259 1.509 0.134 0.100 0.800 0.400 N 0.685 ? Z: 12 14.847 1.895 0.386 0.890 1.000 0.818 CB 1.226 12 residues pruned to eliminate duplicates Z: 7 2.484 1.835 0.033 0.240 0.667 0.500 CB 1.085 Z: 9 5.847 1.550 0.185 0.798 0.875 0.750 N 0.991 Z: 13 11.274 1.711 0.386 0.810 0.917 0.750 CB 1.143 13 residues pruned to eliminate duplicates Z: 8 5.891 1.448 0.204 0.757 1.000 0.714 CB 1.016 7 residues pruned to eliminate duplicates Z: 12 11.826 1.847 0.246 0.605 1.000 0.455 CB 1.403 12 residues pruned to eliminate duplicates Z: 6 2.207 1.665 0.115 0.281 0.800 0.600 CB 0.851 Z: 6 6.248 1.798 0.692 0.822 1.000 0.800 CB 0.695 6 residues pruned to eliminate duplicates Z: 9 7.329 1.819 0.359 0.800 1.000 0.750 CB 0.806 7 residues pruned to eliminate duplicates Z: 18 22.215 1.997 0.898 0.795 0.882 0.706 CB 1.244 16 residues pruned to eliminate duplicates Z: 10 8.323 1.884 0.330 0.482 1.000 0.667 CB 1.127 Z: 6 2.801 1.322 0.305 0.304 0.800 0.400 CA 1.129 Z: 19 7.396 1.620 0.368 0.360 0.944 0.556 CB 0.968 19 residues pruned to eliminate duplicates Z: 6 4.626 1.311 0.516 0.777 0.800 0.800 C 1.019 Using tripeptides from previous cycle as seeds 7 1.106 1.443 0.311 0.292 0.500 0.333 CB 0.603 ? Z: 11 3.522 1.777 0.126 0.127 0.700 0.400 CB 1.268 11 residues pruned to eliminate duplicates Z: 13 3.681 1.750 0.245 0.165 0.750 0.333 CB 0.978 11 residues pruned to eliminate duplicates Z: 6 3.414 1.360 0.389 0.476 0.800 0.600 N 1.035 6 residues pruned to eliminate duplicates Z: 9 8.465 1.845 0.563 0.666 0.875 0.625 CA 1.017 9 residues pruned to eliminate duplicates Z: 7 11.907 2.103 0.573 0.752 0.833 0.500 CB 1.408 Z: 6 16.745 2.126 0.576 0.844 1.000 0.800 CB 1.663 6 residues pruned to eliminate duplicates Z: 8 9.326 1.896 0.346 0.730 0.857 0.571 CB 1.310 8 residues pruned to eliminate duplicates Z: 8 9.433 2.002 0.384 0.672 1.000 0.571 CB 1.098 21 residues pruned to eliminate duplicates Z: 6 11.458 2.171 0.355 0.800 1.000 0.600 CB 1.340 6 residues pruned to eliminate duplicates Z: 9 7.148 1.947 0.080 0.704 0.875 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 6 9.888 2.204 0.392 0.797 1.000 1.000 CB 1.111 6 residues pruned to eliminate duplicates Z: 8 9.204 1.932 0.205 0.844 1.000 1.000 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 9.302 1.956 0.503 0.755 0.857 0.857 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 6.320 1.930 -0.038 0.676 1.000 0.857 CB 1.094 8 residues pruned to eliminate duplicates Z: 8 9.572 1.846 0.500 0.859 0.857 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 8 8.862 1.903 0.130 0.837 1.000 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 10 7.760 1.770 0.426 0.565 0.778 0.556 N 1.237 10 residues pruned to eliminate duplicates Z: 7 3.875 1.575 0.444 0.483 0.667 0.333 N 1.061 7 residues pruned to eliminate duplicates Z: 8 3.729 1.595 0.213 0.353 0.857 0.286 CB 0.996 8 residues pruned to eliminate duplicates Z: 17 8.967 1.727 0.465 0.388 0.750 0.375 CB 1.330 17 residues pruned to eliminate duplicates Z: 17 9.631 1.729 0.436 0.375 0.875 0.375 CB 1.267 18 residues pruned to eliminate duplicates Z: 6 2.418 1.260 0.545 0.626 0.800 0.600 CA 0.617 6 residues pruned to eliminate duplicates Z: 15 12.544 1.800 0.567 0.427 0.929 0.714 CA 1.380 15 residues pruned to eliminate duplicates Z: 17 10.751 1.808 0.292 0.459 0.938 0.562 CB 1.280 16 residues pruned to eliminate duplicates Z: 7 4.863 1.603 0.639 0.442 0.667 0.500 CA 1.203 7 residues pruned to eliminate duplicates Z: 6 7.573 1.848 0.595 0.333 1.000 0.600 CA 1.379 6 residues pruned to eliminate duplicates Z: 17 10.181 1.802 0.415 0.462 0.812 0.500 CB 1.277 17 residues pruned to eliminate duplicates Z: 6 3.875 1.586 0.332 0.259 1.000 0.400 CA 1.081 Z: 15 13.737 1.805 0.254 0.805 1.000 0.786 CB 1.243 15 residues pruned to eliminate duplicates Z: 14 17.099 1.879 0.587 0.757 1.000 0.846 CB 1.265 14 residues pruned to eliminate duplicates Z: 12 14.500 1.833 0.360 0.792 1.000 0.818 CB 1.357 12 residues pruned to eliminate duplicates Z: 14 13.472 1.632 0.494 0.678 1.000 0.692 CA 1.300 14 residues pruned to eliminate duplicates Z: 13 12.292 1.872 0.350 0.699 1.000 0.833 CA 1.171 13 residues pruned to eliminate duplicates Z: 14 15.774 1.903 0.626 0.731 0.846 0.692 CB 1.357 14 residues pruned to eliminate duplicates Z: 11 14.684 1.820 0.696 0.848 0.900 0.900 CA 1.240 11 residues pruned to eliminate duplicates Z: 9 10.316 1.981 0.384 0.743 0.875 0.750 CB 1.223 9 residues pruned to eliminate duplicates Z: 15 17.574 1.864 0.478 0.711 0.929 0.714 CB 1.515 17 residues pruned to eliminate duplicates Z: 11 17.486 1.840 0.832 0.824 0.900 0.500 N 1.377 11 residues pruned to eliminate duplicates Z: 9 9.748 1.881 0.858 0.644 0.750 0.625 CB 1.150 9 residues pruned to eliminate duplicates Z: 10 22.164 1.962 1.082 0.839 1.000 0.667 N 1.350 10 residues pruned to eliminate duplicates Z: 8 11.495 1.952 0.612 0.840 0.857 0.714 N 1.201 8 residues pruned to eliminate duplicates Z: 17 17.998 2.041 0.625 0.703 0.938 0.750 CB 1.203 20 residues pruned to eliminate duplicates Z: 19 19.763 2.038 0.574 0.866 0.944 0.778 CB 1.126 21 residues pruned to eliminate duplicates Z: 15 22.847 2.085 0.827 0.785 1.000 0.571 CB 1.247 15 residues pruned to eliminate duplicates Z: 12 10.946 2.073 0.359 0.673 0.818 0.727 CB 1.220 12 residues pruned to eliminate duplicates Z: 17 16.752 1.992 0.573 0.613 0.938 0.438 CB 1.281 17 residues pruned to eliminate duplicates Z: 11 14.770 2.150 0.462 0.767 0.900 0.800 CB 1.304 11 residues pruned to eliminate duplicates Z: 17 15.473 2.109 0.664 0.635 0.875 0.625 CB 1.110 17 residues pruned to eliminate duplicates Z: 14 14.772 2.152 0.233 0.685 0.923 0.538 CB 1.411 14 residues pruned to eliminate duplicates Z: 17 16.091 2.093 0.551 0.630 0.812 0.625 CB 1.350 17 residues pruned to eliminate duplicates Z: 15 21.748 2.117 0.669 0.723 1.000 0.643 CB 1.345 15 residues pruned to eliminate duplicates Z: 16 18.976 2.035 0.769 0.661 0.933 0.533 CB 1.256 16 residues pruned to eliminate duplicates Z: 23 14.972 1.887 0.543 0.656 0.818 0.545 CB 1.159 23 residues pruned to eliminate duplicates Z: 20 18.944 1.981 0.594 0.718 0.895 0.632 CB 1.263 20 residues pruned to eliminate duplicates Z: 16 19.538 2.115 0.668 0.723 0.867 0.533 CB 1.349 16 residues pruned to eliminate duplicates Z: 29 25.511 2.010 0.667 0.704 0.964 0.571 CB 1.240 29 residues pruned to eliminate duplicates Z: 18 23.211 2.055 0.812 0.839 1.000 0.588 CB 1.129 18 residues pruned to eliminate duplicates Z: 19 20.707 1.973 0.819 0.805 1.000 0.722 CB 1.042 19 residues pruned to eliminate duplicates Z: 21 18.252 2.007 0.708 0.737 0.850 0.600 CB 1.132 21 residues pruned to eliminate duplicates Z: 18 13.196 1.817 0.393 0.414 1.000 0.294 CB 1.384 18 residues pruned to eliminate duplicates Z: 18 11.098 1.872 0.391 0.383 0.824 0.412 CB 1.422 18 residues pruned to eliminate duplicates Z: 16 10.982 1.846 0.380 0.485 0.867 0.467 CB 1.304 16 residues pruned to eliminate duplicates Z: 17 15.439 1.842 0.594 0.526 0.938 0.438 CB 1.366 17 residues pruned to eliminate duplicates Z: 12 10.786 1.922 0.496 0.552 0.727 0.636 CB 1.478 20 residues pruned to eliminate duplicates Z: 14 13.654 1.856 0.503 0.478 0.923 0.462 N 1.503 14 residues pruned to eliminate duplicates Z: 12 11.130 1.907 0.265 0.526 0.909 0.727 CB 1.491 12 residues pruned to eliminate duplicates Z: 17 10.240 1.835 0.409 0.412 0.875 0.438 CB 1.240 17 residues pruned to eliminate duplicates Z: 17 10.973 1.828 0.367 0.407 0.938 0.375 CB 1.291 17 residues pruned to eliminate duplicates Z: 15 10.460 1.926 0.197 0.505 0.857 0.429 CB 1.408 15 residues pruned to eliminate duplicates Z: 10 2.677 1.558 0.015 0.191 0.667 0.111 N 1.226 6 1.313 1.056 0.963 0.420 1.000 0.800 N 0.308 ? Z: 6 3.712 1.323 0.813 0.410 0.800 0.200 CB 0.951 Z: 6 2.280 1.776 0.435 0.258 0.400 0.400 N 1.319 6 residues pruned to eliminate duplicates Z: 8 8.842 1.828 0.424 0.837 0.857 0.857 CB 1.121 8 residues pruned to eliminate duplicates Z: 11 3.627 1.770 0.225 0.351 0.700 0.500 CB 0.888 11 residues pruned to eliminate duplicates Z: 11 4.994 1.740 0.320 0.294 1.000 0.500 CB 0.866 11 residues pruned to eliminate duplicates Z: 14 7.684 1.778 0.280 0.369 0.846 0.462 CB 1.273 14 residues pruned to eliminate duplicates Z: 15 9.144 1.819 0.392 0.448 0.786 0.429 CB 1.296 25 residues pruned to eliminate duplicates Z: 7 4.060 1.700 0.211 0.698 0.667 0.500 CB 1.008 7 residues pruned to eliminate duplicates Z: 16 7.353 1.742 0.317 0.495 0.800 0.533 CB 1.039 16 residues pruned to eliminate duplicates Z: 6 2.024 1.524 0.256 0.613 0.600 0.600 N 0.708 6 residues pruned to eliminate duplicates Z: 7 3.941 1.695 0.253 0.599 0.833 0.500 CB 0.827 8 residues pruned to eliminate duplicates Z: 10 5.791 1.359 0.603 0.745 0.889 0.778 N 0.801 10 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 19 E: 15 F: 32 G: 19 CC for partial structure against native data = 20.19 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.488, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.574, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.637, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.638, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.641, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.640, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.639, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1127 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.024 1.766 0.443 0.735 1.000 0.833 CB 0.911 B: 6 9.413 2.133 0.503 0.738 1.000 0.200 CB 1.061 C: 14 22.007 1.947 0.696 0.881 0.923 0.615 N 1.449 D: 9 3.123 1.648 0.154 0.310 0.625 0.500 CB 1.147 E: 14 15.677 2.209 0.396 0.846 1.000 0.769 CB 1.048 6 residues pruned to eliminate duplicates F: 13 14.476 2.033 0.559 0.748 0.917 0.667 CB 1.152 14 residues pruned to eliminate duplicates G: 16 12.117 1.865 0.518 0.426 0.933 0.333 CB 1.278 H: 7 10.874 1.923 0.319 0.809 1.000 0.667 CB 1.337 7 residues pruned to eliminate duplicates I: 28 25.064 2.075 0.812 0.686 0.815 0.630 CB 1.328 25 residues pruned to eliminate duplicates J: 8 7.480 1.901 0.489 0.830 0.714 0.286 CB 1.052 K: 15 13.615 2.133 0.277 0.855 1.000 0.786 CB 0.986 15 residues pruned to eliminate duplicates L: 10 21.001 2.044 1.042 0.851 0.889 0.778 N 1.396 11 residues pruned to eliminate duplicates M: 19 15.515 1.960 0.280 0.883 1.000 0.778 CB 1.054 19 residues pruned to eliminate duplicates N: 9 5.613 1.650 0.327 0.648 0.875 0.750 CB 0.902 O: 9 12.940 2.073 0.365 0.611 1.000 0.625 N 1.454 P: 12 25.159 2.016 0.805 0.918 1.000 0.636 CB 1.470 13 residues pruned to eliminate duplicates Q: 9 7.886 1.888 0.018 0.772 1.000 0.750 CB 1.140 8 residues pruned to eliminate duplicates R: 6 8.379 2.072 0.120 0.884 1.000 0.800 CB 1.166 8 residues pruned to eliminate duplicates S: 15 6.671 1.777 0.382 0.306 0.786 0.500 CB 1.146 T: 14 24.658 1.918 0.981 0.820 0.923 0.615 CB 1.477 13 residues pruned to eliminate duplicates U: 6 11.584 1.691 0.676 0.847 1.000 0.600 CB 1.357 6 residues pruned to eliminate duplicates V: 6 11.108 2.108 0.448 0.734 0.800 0.800 N 1.649 6 residues pruned to eliminate duplicates W: 16 24.587 2.033 0.638 0.891 1.000 0.867 CB 1.370 16 residues pruned to eliminate duplicates X: 12 15.217 2.037 0.771 0.590 0.909 0.455 CB 1.283 16 residues pruned to eliminate duplicates Y: 15 25.590 1.999 0.725 0.802 1.000 0.643 CB 1.523 13 residues pruned to eliminate duplicates Z: 15 21.606 1.887 0.828 0.848 0.929 0.857 CB 1.337 15 residues pruned to eliminate duplicates Z: 12 22.536 2.053 0.467 0.905 1.000 0.727 CB 1.605 12 residues pruned to eliminate duplicates Z: 7 3.337 1.458 0.254 0.504 0.667 0.500 CB 1.114 Z: 18 16.274 1.968 0.506 0.856 0.941 0.824 CB 1.044 18 residues pruned to eliminate duplicates Z: 6 6.222 1.829 0.318 0.288 1.000 0.600 CB 1.464 6 residues pruned to eliminate duplicates Z: 9 17.260 2.063 0.600 0.705 0.875 0.750 CB 1.753 9 residues pruned to eliminate duplicates Z: 6 7.456 1.880 -0.082 0.816 1.000 1.000 N 1.469 Z: 9 8.587 1.951 0.182 0.554 0.875 0.500 CA 1.428 9 residues pruned to eliminate duplicates Z: 14 22.800 1.945 0.788 0.766 1.000 0.615 CB 1.436 13 residues pruned to eliminate duplicates Z: 7 8.958 1.855 0.393 0.895 1.000 1.000 CB 1.014 7 residues pruned to eliminate duplicates Z: 26 20.484 2.047 0.573 0.807 0.960 0.640 CB 1.014 26 residues pruned to eliminate duplicates Z: 11 11.750 1.769 0.683 0.675 0.900 0.700 CB 1.181 Z: 7 6.836 1.995 0.166 0.686 0.833 0.500 CB 1.213 Z: 7 3.261 1.764 0.490 0.825 0.833 0.667 CB 0.459 Z: 7 9.064 1.737 0.226 0.729 1.000 0.667 N 1.414 13 residues pruned to eliminate duplicates Z: 20 22.793 2.063 0.649 0.845 0.947 0.684 CB 1.207 20 residues pruned to eliminate duplicates Z: 7 8.114 1.843 0.020 0.827 1.000 0.667 CB 1.328 Z: 9 5.106 1.718 -0.024 0.849 1.000 0.625 CB 0.798 9 residues pruned to eliminate duplicates Z: 6 5.883 1.767 0.518 0.432 0.800 0.400 CA 1.316 6 residues pruned to eliminate duplicates Z: 17 7.352 1.767 0.389 0.366 0.750 0.375 CB 1.153 15 residues pruned to eliminate duplicates Z: 9 8.986 1.836 0.179 0.745 0.875 0.625 N 1.347 8 residues pruned to eliminate duplicates Z: 15 22.281 2.113 0.651 0.764 1.000 0.786 CB 1.351 15 residues pruned to eliminate duplicates Z: 14 7.444 1.738 0.631 0.344 0.769 0.462 CB 1.122 12 residues pruned to eliminate duplicates Z: 9 15.339 2.093 0.555 0.731 0.875 0.750 CB 1.547 9 residues pruned to eliminate duplicates Z: 15 20.667 2.036 0.651 0.869 1.000 0.786 CB 1.201 15 residues pruned to eliminate duplicates Z: 12 20.416 2.077 0.744 0.914 1.000 0.818 CB 1.202 12 residues pruned to eliminate duplicates Z: 28 21.657 2.084 0.462 0.767 0.963 0.630 CB 1.121 28 residues pruned to eliminate duplicates Z: 12 10.140 1.734 0.576 0.887 1.000 0.818 CB 0.807 9 residues pruned to eliminate duplicates Z: 8 3.851 1.424 0.729 0.232 0.714 0.286 C 1.131 Z: 8 6.524 1.619 0.710 0.450 0.714 0.571 C 1.312 Z: 9 7.560 1.794 0.579 0.545 0.875 0.500 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 9.627 1.962 0.392 0.834 0.800 0.800 CB 1.476 Z: 6 3.744 1.866 0.420 0.488 0.600 0.400 CB 1.066 6 0.174 1.358 -0.133 0.373 0.800 0.400 CB 0.095 ? Z: 9 3.389 1.646 -0.090 0.417 0.875 0.625 CB 0.997 9 residues pruned to eliminate duplicates Z: 7 7.885 1.867 0.323 0.824 1.000 0.833 CB 0.984 Z: 7 6.204 1.662 0.320 0.746 1.000 0.833 CB 0.926 Z: 12 8.688 1.746 0.577 0.492 0.727 0.636 N 1.319 Z: 7 9.558 1.941 0.103 0.835 1.000 1.000 N 1.366 8 residues pruned to eliminate duplicates Z: 8 4.553 1.718 0.033 0.509 0.857 0.571 CB 1.121 Z: 6 4.322 1.475 0.474 0.383 1.000 0.600 N 1.007 Z: 6 3.323 1.910 0.270 0.424 0.800 0.200 N 0.829 Z: 10 4.104 1.674 0.127 0.341 0.778 0.556 CB 1.108 8 residues pruned to eliminate duplicates 6 1.652 1.400 0.244 0.276 0.800 0.400 CB 0.683 ? Z: 6 3.196 1.520 0.341 0.645 1.000 0.600 CB 0.612 Z: 6 2.531 1.356 0.275 0.402 1.000 0.400 O 0.725 7 1.983 1.286 0.352 0.341 0.667 0.500 CB 0.831 ? Z: 11 7.557 1.798 -0.040 0.511 0.900 0.600 CB 1.521 Z: 14 11.672 1.861 0.626 0.402 0.846 0.615 CB 1.402 25 residues pruned to eliminate duplicates Z: 18 17.429 2.047 0.564 0.766 0.882 0.647 CB 1.182 18 residues pruned to eliminate duplicates Z: 9 6.907 1.794 0.367 0.247 0.875 0.625 CB 1.522 9 residues pruned to eliminate duplicates 7 1.929 1.467 0.207 0.209 0.833 0.167 CB 0.752 ? Z: 6 7.207 1.711 0.594 0.825 1.000 0.800 CB 0.892 Z: 8 2.862 1.834 0.013 0.250 0.714 0.571 CB 1.087 Z: 12 9.647 1.763 0.348 0.592 1.000 0.545 CB 1.121 12 residues pruned to eliminate duplicates Z: 8 2.051 1.427 0.272 0.212 0.714 0.429 CB 0.839 Z: 6 2.470 1.481 0.199 0.479 0.600 0.400 CB 1.059 6 1.465 1.412 -0.076 0.297 0.800 0.400 CB 0.787 ? Z: 11 4.244 1.679 0.603 0.431 0.700 0.500 CB 0.765 Z: 7 4.313 1.535 0.687 0.193 0.833 0.167 C 1.177 Z: 10 5.361 1.541 0.542 0.457 0.667 0.333 C 1.178 Z: 9 6.811 1.726 0.555 0.468 0.750 0.375 CB 1.236 9 residues pruned to eliminate duplicates Z: 11 5.740 1.830 0.098 0.569 0.800 0.700 CB 1.056 Z: 9 3.938 1.729 0.005 0.597 0.875 0.625 CB 0.834 9 residues pruned to eliminate duplicates Z: 19 23.467 2.084 0.544 0.856 1.000 0.611 CB 1.268 19 residues pruned to eliminate duplicates Z: 6 3.410 1.586 0.370 0.445 1.000 0.800 CB 0.743 6 residues pruned to eliminate duplicates Z: 8 2.991 1.322 0.470 0.340 0.714 0.429 CB 0.970 Z: 13 16.967 1.903 0.411 0.885 1.000 0.917 CB 1.317 13 residues pruned to eliminate duplicates Z: 12 7.262 1.771 0.349 0.559 0.727 0.545 CB 1.189 12 residues pruned to eliminate duplicates 7 1.120 1.208 0.044 0.493 0.667 0.333 CB 0.548 ? Z: 16 9.842 1.906 0.398 0.503 0.867 0.467 CB 1.097 16 residues pruned to eliminate duplicates Z: 9 11.672 1.750 0.485 0.861 1.000 0.750 CB 1.167 7 0.944 1.374 0.095 0.184 1.000 0.333 CB 0.374 ? Z: 8 6.927 1.670 0.247 0.681 0.857 0.571 C 1.242 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 8.108 1.867 0.415 0.315 0.769 0.538 CB 1.359 23 residues pruned to eliminate duplicates Z: 9 11.603 1.980 0.438 0.599 0.875 0.500 CB 1.499 9 residues pruned to eliminate duplicates Z: 10 9.495 1.942 0.492 0.550 0.778 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 10 9.315 1.931 0.487 0.509 0.778 0.444 CB 1.378 11 residues pruned to eliminate duplicates Z: 6 4.910 1.457 0.316 0.489 1.000 0.400 O 1.159 7 residues pruned to eliminate duplicates Z: 7 11.228 2.200 0.348 0.854 1.000 0.667 CB 1.141 20 residues pruned to eliminate duplicates Z: 8 11.608 1.946 0.303 0.856 1.000 0.714 CB 1.276 7 residues pruned to eliminate duplicates Z: 7 13.657 2.175 0.427 0.835 1.000 0.667 CB 1.346 8 residues pruned to eliminate duplicates Z: 6 13.386 2.178 0.544 0.817 1.000 0.800 CB 1.351 6 residues pruned to eliminate duplicates Z: 8 11.450 2.039 0.579 0.714 1.000 0.857 CB 1.107 8 residues pruned to eliminate duplicates Z: 7 12.242 1.948 0.233 0.888 1.000 0.833 CB 1.499 7 residues pruned to eliminate duplicates Z: 9 4.719 1.766 0.073 0.795 0.875 0.625 CB 0.777 8 residues pruned to eliminate duplicates Z: 7 7.712 2.078 0.067 0.810 0.833 0.833 CB 1.300 7 residues pruned to eliminate duplicates Z: 9 8.655 1.669 0.935 0.606 0.875 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 7 9.840 1.959 0.480 0.787 0.833 0.500 CB 1.291 15 residues pruned to eliminate duplicates Z: 6 10.698 2.007 0.276 0.779 1.000 0.600 N 1.460 6 residues pruned to eliminate duplicates Z: 12 8.538 1.722 0.804 0.438 0.909 0.455 N 0.971 12 residues pruned to eliminate duplicates Z: 8 5.066 1.683 0.374 0.428 0.714 0.429 CB 1.249 8 residues pruned to eliminate duplicates Z: 12 9.813 1.896 0.445 0.513 0.909 0.636 CB 1.172 12 residues pruned to eliminate duplicates Z: 16 10.251 1.905 0.517 0.352 0.800 0.400 CB 1.344 16 residues pruned to eliminate duplicates Z: 17 9.044 1.836 0.332 0.396 0.812 0.438 CB 1.270 17 residues pruned to eliminate duplicates Z: 16 14.340 1.926 0.684 0.401 0.933 0.400 CB 1.358 17 residues pruned to eliminate duplicates Z: 13 15.826 2.056 0.191 0.749 1.000 0.750 CB 1.494 13 residues pruned to eliminate duplicates Z: 16 21.694 1.971 0.518 0.737 1.000 0.733 CB 1.513 16 residues pruned to eliminate duplicates Z: 16 17.606 1.917 0.491 0.690 0.933 0.600 CB 1.432 16 residues pruned to eliminate duplicates Z: 14 22.842 2.034 0.602 0.783 1.000 0.615 CB 1.515 14 residues pruned to eliminate duplicates Z: 16 17.590 1.931 0.444 0.704 1.000 0.600 CB 1.353 16 residues pruned to eliminate duplicates Z: 17 18.714 1.915 0.511 0.728 0.938 0.500 CB 1.404 17 residues pruned to eliminate duplicates Z: 15 21.828 2.020 0.652 0.730 1.000 0.786 CB 1.421 15 residues pruned to eliminate duplicates Z: 17 17.344 1.923 0.564 0.715 0.875 0.688 CB 1.357 16 residues pruned to eliminate duplicates Z: 12 17.889 1.982 0.949 0.864 0.727 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 16 25.201 1.944 0.927 0.757 1.000 0.733 CB 1.382 16 residues pruned to eliminate duplicates Z: 11 18.299 1.973 0.821 0.810 0.900 0.800 CB 1.366 11 residues pruned to eliminate duplicates Z: 17 21.498 1.874 0.611 0.753 1.000 0.750 CB 1.421 17 residues pruned to eliminate duplicates Z: 15 25.291 1.987 0.934 0.840 0.929 0.786 CB 1.414 15 residues pruned to eliminate duplicates Z: 6 5.462 2.230 0.502 0.603 0.800 0.600 CB 0.826 6 residues pruned to eliminate duplicates Z: 6 10.556 2.312 0.658 0.498 0.800 0.600 CB 1.543 6 residues pruned to eliminate duplicates Z: 12 16.081 2.235 0.655 0.751 0.909 0.727 CB 1.152 12 residues pruned to eliminate duplicates Z: 16 17.153 2.117 0.643 0.665 0.933 0.667 CB 1.171 16 residues pruned to eliminate duplicates Z: 23 15.341 1.948 0.723 0.488 0.864 0.545 CB 1.142 23 residues pruned to eliminate duplicates Z: 15 17.957 2.167 0.615 0.706 1.000 0.643 CB 1.136 15 residues pruned to eliminate duplicates Z: 15 22.082 2.130 0.752 0.825 1.000 0.857 CB 1.193 15 residues pruned to eliminate duplicates Z: 13 23.754 2.234 0.893 0.740 1.000 0.583 CB 1.308 13 residues pruned to eliminate duplicates Z: 16 16.832 2.140 0.416 0.688 0.933 0.667 CB 1.293 16 residues pruned to eliminate duplicates Z: 17 19.366 2.090 0.673 0.654 0.938 0.562 CB 1.280 17 residues pruned to eliminate duplicates Z: 20 22.394 1.998 0.705 0.778 1.000 0.737 CB 1.180 20 residues pruned to eliminate duplicates Z: 21 21.029 2.052 0.512 0.753 0.850 0.600 CB 1.422 21 residues pruned to eliminate duplicates Z: 21 19.051 2.007 0.575 0.804 0.850 0.600 CB 1.216 21 residues pruned to eliminate duplicates Z: 28 27.217 2.105 0.515 0.704 1.000 0.593 CB 1.364 28 residues pruned to eliminate duplicates Z: 23 18.245 1.936 0.560 0.714 0.909 0.455 CB 1.167 23 residues pruned to eliminate duplicates Z: 30 26.615 2.082 0.534 0.681 0.897 0.655 CB 1.461 30 residues pruned to eliminate duplicates Z: 14 13.507 2.018 0.405 0.561 0.846 0.385 CB 1.472 14 residues pruned to eliminate duplicates Z: 21 13.696 1.811 0.632 0.588 0.850 0.550 CB 1.121 21 residues pruned to eliminate duplicates Z: 16 11.898 1.972 0.420 0.619 0.733 0.533 CB 1.336 16 residues pruned to eliminate duplicates Z: 14 15.705 1.988 0.745 0.622 0.846 0.615 CB 1.323 13 residues pruned to eliminate duplicates Z: 12 10.044 2.001 0.432 0.549 0.818 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 18 9.672 1.818 0.499 0.457 0.706 0.471 CB 1.274 18 residues pruned to eliminate duplicates Z: 8 13.035 2.227 0.199 0.733 0.857 0.571 CB 1.747 8 residues pruned to eliminate duplicates Z: 14 9.776 1.876 0.354 0.413 0.846 0.308 CB 1.382 14 residues pruned to eliminate duplicates Z: 14 12.159 1.990 0.468 0.527 0.846 0.462 CB 1.328 14 residues pruned to eliminate duplicates Z: 9 13.049 2.110 0.559 0.569 0.750 0.250 CB 1.749 9 residues pruned to eliminate duplicates Z: 17 10.759 1.867 0.453 0.428 0.812 0.375 CB 1.315 17 residues pruned to eliminate duplicates Z: 14 12.641 1.781 0.361 0.493 0.923 0.385 CB 1.578 10 residues pruned to eliminate duplicates Z: 9 11.725 1.926 0.464 0.757 0.875 0.500 CB 1.336 10 residues pruned to eliminate duplicates Z: 9 11.861 1.979 0.480 0.749 0.875 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 10 12.477 1.947 0.376 0.845 0.889 0.667 CB 1.298 10 residues pruned to eliminate duplicates Z: 12 10.470 1.897 0.342 0.593 0.909 0.636 CB 1.248 15 residues pruned to eliminate duplicates Z: 12 11.800 1.833 0.556 0.784 0.818 0.636 CB 1.187 12 residues pruned to eliminate duplicates Z: 9 18.573 1.933 0.729 0.861 1.000 0.875 CB 1.444 11 residues pruned to eliminate duplicates Z: 10 15.776 1.883 0.729 0.755 0.889 0.667 CA 1.447 13 residues pruned to eliminate duplicates Z: 9 8.778 1.949 0.319 0.758 0.750 0.500 CB 1.280 9 residues pruned to eliminate duplicates Z: 12 7.489 1.940 0.464 0.490 0.727 0.455 CB 1.104 12 residues pruned to eliminate duplicates Z: 8 3.909 1.634 0.062 0.482 0.857 0.714 CB 1.012 7 residues pruned to eliminate duplicates Z: 9 4.274 1.714 0.119 0.651 0.500 0.500 CB 1.369 9 residues pruned to eliminate duplicates Z: 9 6.012 1.636 0.319 0.644 0.875 0.625 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 6.410 1.593 0.389 0.826 1.000 0.600 O 0.976 14 residues pruned to eliminate duplicates Z: 7 6.309 1.444 0.565 0.831 0.833 0.667 N 1.028 6 residues pruned to eliminate duplicates Z: 7 3.501 1.688 0.307 0.626 0.500 0.500 CB 1.151 7 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 25 D: 17 E: 33 F: 10 G: 10 CC for partial structure against native data = 19.73 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.505, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.648, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1093 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.223 1.886 0.187 0.354 0.750 0.500 CB 1.287 B: 16 13.710 1.957 0.389 0.728 0.867 0.733 CB 1.224 C: 15 15.357 1.919 0.479 0.894 0.929 0.857 CB 1.117 10 residues pruned to eliminate duplicates D: 13 17.098 2.170 0.344 0.775 1.000 0.500 CB 1.327 14 residues pruned to eliminate duplicates E: 18 17.097 2.042 0.448 0.857 0.882 0.588 CB 1.171 19 residues pruned to eliminate duplicates F: 16 8.607 1.865 0.296 0.367 0.800 0.333 CB 1.325 G: 13 10.931 1.816 0.565 0.731 0.750 0.500 CB 1.203 H: 14 15.712 1.849 0.428 0.833 1.000 0.846 CB 1.239 I: 13 11.169 1.789 0.617 0.482 0.750 0.500 CB 1.514 14 residues pruned to eliminate duplicates J: 7 9.958 1.608 0.618 0.755 1.000 0.833 N 1.244 10 residues pruned to eliminate duplicates K: 16 18.998 1.875 0.410 0.775 1.000 0.733 CA 1.455 14 residues pruned to eliminate duplicates L: 13 17.877 1.875 0.334 0.852 1.000 0.833 CB 1.526 13 residues pruned to eliminate duplicates M: 7 7.939 1.942 0.070 0.868 1.000 0.833 CB 1.140 N: 8 8.082 1.760 0.185 0.812 0.857 0.429 CA 1.302 8 residues pruned to eliminate duplicates O: 10 9.288 1.785 0.592 0.535 0.778 0.333 CB 1.354 10 residues pruned to eliminate duplicates P: 11 10.279 1.916 0.384 0.539 0.800 0.600 CB 1.475 11 residues pruned to eliminate duplicates Q: 16 7.940 1.728 0.559 0.398 0.733 0.467 CB 1.155 R: 14 25.074 1.915 0.882 0.837 1.000 0.692 N 1.443 16 residues pruned to eliminate duplicates S: 14 10.649 1.919 0.621 0.431 0.692 0.462 CB 1.473 14 residues pruned to eliminate duplicates T: 9 4.324 1.507 0.109 0.438 0.750 0.500 O 1.301 U: 6 5.534 1.821 0.224 0.451 0.800 0.600 N 1.460 5 residues pruned to eliminate duplicates V: 9 9.772 1.924 0.503 0.467 1.000 0.750 N 1.235 9 residues pruned to eliminate duplicates W: 9 5.791 1.959 0.114 0.419 0.750 0.625 CB 1.360 9 residues pruned to eliminate duplicates X: 7 3.731 1.712 0.119 0.610 0.667 0.667 CB 1.075 8 residues pruned to eliminate duplicates Y: 15 20.955 2.067 0.567 0.722 1.000 0.786 CB 1.414 15 residues pruned to eliminate duplicates Z: 19 14.919 1.924 0.447 0.573 0.889 0.611 CB 1.325 19 residues pruned to eliminate duplicates Z: 6 5.719 1.850 0.370 0.298 0.800 0.600 CB 1.581 6 residues pruned to eliminate duplicates Z: 20 15.490 1.956 0.393 0.866 0.947 0.526 CB 1.008 20 residues pruned to eliminate duplicates Z: 8 12.190 1.979 0.374 0.720 1.000 0.571 N 1.389 Z: 13 19.833 1.857 0.910 0.839 1.000 0.583 CB 1.206 13 residues pruned to eliminate duplicates Z: 19 22.572 2.051 0.682 0.851 1.000 0.500 CB 1.142 19 residues pruned to eliminate duplicates Z: 11 16.542 1.954 0.628 0.574 1.000 0.700 CB 1.531 11 residues pruned to eliminate duplicates Z: 14 22.497 1.904 0.909 0.817 0.923 0.615 CB 1.412 14 residues pruned to eliminate duplicates Z: 11 10.427 1.712 0.562 0.775 0.800 0.600 CB 1.209 14 residues pruned to eliminate duplicates Z: 7 4.359 1.509 0.362 0.797 1.000 1.000 CB 0.667 Z: 11 7.559 1.680 0.431 0.599 0.900 0.700 CA 1.006 11 residues pruned to eliminate duplicates Z: 7 3.343 1.491 0.302 0.245 0.833 0.667 N 1.132 Z: 13 7.353 1.751 0.443 0.396 0.833 0.500 CB 1.125 14 residues pruned to eliminate duplicates Z: 7 2.706 1.653 -0.270 0.375 0.833 0.333 CB 1.256 Z: 9 16.211 1.849 0.681 0.856 1.000 0.750 CB 1.360 10 residues pruned to eliminate duplicates Z: 7 9.740 1.980 0.256 0.878 1.000 1.000 CB 1.160 Z: 7 8.614 1.840 0.282 0.715 0.833 0.833 C 1.472 7 residues pruned to eliminate duplicates Z: 8 4.135 1.718 0.007 0.390 0.857 0.429 CB 1.185 Z: 13 12.734 1.967 0.406 0.534 0.917 0.583 CB 1.403 16 residues pruned to eliminate duplicates Z: 8 10.686 1.847 0.536 0.554 1.000 0.714 CA 1.351 9 residues pruned to eliminate duplicates Z: 10 5.752 1.585 0.250 0.676 0.889 0.667 CB 0.926 Z: 16 16.357 1.795 0.388 0.741 1.000 0.667 CA 1.366 16 residues pruned to eliminate duplicates Z: 6 6.360 2.052 -0.125 0.878 1.000 1.000 CB 1.151 Z: 10 3.059 1.626 0.558 0.182 0.667 0.444 CB 0.886 Z: 9 8.494 1.784 0.572 0.602 0.875 0.625 N 1.110 8 residues pruned to eliminate duplicates Z: 9 4.371 1.519 0.204 0.449 0.875 0.500 CB 1.017 Z: 14 16.619 1.845 0.396 0.798 1.000 1.000 CB 1.379 22 residues pruned to eliminate duplicates Z: 11 15.813 1.790 0.671 0.821 0.900 0.700 CB 1.406 9 residues pruned to eliminate duplicates Z: 20 20.714 1.993 0.623 0.878 1.000 0.579 CB 1.066 20 residues pruned to eliminate duplicates Z: 11 7.728 1.718 0.538 0.407 0.700 0.500 CB 1.457 8 residues pruned to eliminate duplicates Z: 12 6.111 1.593 0.621 0.258 0.818 0.455 CB 1.151 11 residues pruned to eliminate duplicates Z: 8 2.400 1.391 0.324 0.209 0.714 0.429 N 0.973 Z: 15 19.918 2.023 0.716 0.802 0.929 0.571 CB 1.268 15 residues pruned to eliminate duplicates Z: 11 4.529 1.375 0.543 0.269 0.800 0.500 N 1.098 Z: 7 3.300 1.483 0.467 0.380 0.667 0.333 N 1.055 Z: 8 8.436 1.882 0.980 0.765 0.857 0.571 CB 0.789 8 residues pruned to eliminate duplicates Z: 6 2.803 1.901 0.316 0.390 0.800 0.600 CB 0.704 6 residues pruned to eliminate duplicates Z: 9 10.605 1.831 0.577 0.611 0.875 0.375 N 1.336 11 residues pruned to eliminate duplicates 6 1.572 1.214 0.288 0.272 0.800 0.400 O 0.728 ? Z: 6 6.418 1.955 0.193 0.794 1.000 0.600 CB 0.951 6 residues pruned to eliminate duplicates Z: 7 2.872 1.448 0.299 0.240 0.833 0.167 C 1.011 Z: 6 3.154 1.342 0.837 0.578 0.800 0.600 CB 0.663 Z: 8 6.361 1.720 0.199 0.830 1.000 0.714 CB 0.876 Z: 7 3.559 1.959 -0.069 0.804 1.000 0.667 CB 0.611 Z: 11 3.860 1.525 0.595 0.294 0.700 0.500 CB 0.904 18 residues pruned to eliminate duplicates Z: 9 6.247 1.602 0.260 0.430 0.875 0.375 O 1.345 9 residues pruned to eliminate duplicates Z: 7 4.129 1.292 0.589 0.448 0.833 0.500 C 1.039 Z: 6 3.441 1.340 0.136 0.433 1.000 0.400 CA 1.084 Z: 7 2.333 1.233 0.726 0.230 0.833 0.500 N 0.736 Z: 6 2.595 1.414 0.373 0.437 0.600 0.400 CB 1.064 Using tripeptides from previous cycle as seeds Z: 8 6.022 1.848 0.077 0.594 0.857 0.286 N 1.220 7 residues pruned to eliminate duplicates Z: 7 8.098 2.039 0.110 0.821 0.833 0.833 CB 1.327 8 residues pruned to eliminate duplicates Z: 8 11.579 1.872 0.241 0.839 1.000 0.714 N 1.407 7 residues pruned to eliminate duplicates Z: 7 13.627 2.050 0.419 0.836 1.000 0.833 CB 1.431 7 residues pruned to eliminate duplicates Z: 8 13.263 1.872 0.411 0.851 1.000 0.857 CB 1.404 9 residues pruned to eliminate duplicates Z: 6 10.590 2.155 0.368 0.770 1.000 0.600 CB 1.265 6 residues pruned to eliminate duplicates Z: 7 11.884 1.936 0.540 0.835 1.000 0.667 CB 1.220 6 residues pruned to eliminate duplicates Z: 7 10.810 1.813 0.582 0.864 1.000 0.833 CB 1.127 7 residues pruned to eliminate duplicates Z: 8 7.700 1.802 0.363 0.688 0.857 0.571 N 1.164 8 residues pruned to eliminate duplicates Z: 7 8.222 1.828 0.349 0.675 1.000 0.667 N 1.158 7 residues pruned to eliminate duplicates Z: 6 9.778 2.030 0.521 0.614 1.000 0.800 CB 1.271 6 residues pruned to eliminate duplicates Z: 6 6.180 1.962 0.304 0.583 0.800 0.800 CB 1.247 6 residues pruned to eliminate duplicates Z: 7 8.412 2.031 0.480 0.467 0.833 0.667 N 1.418 7 residues pruned to eliminate duplicates Z: 9 9.634 1.956 0.572 0.402 0.875 0.375 N 1.403 9 residues pruned to eliminate duplicates Z: 9 8.757 1.962 0.429 0.375 1.000 0.625 CA 1.262 9 residues pruned to eliminate duplicates Z: 8 8.500 2.065 0.274 0.359 1.000 0.714 CA 1.422 8 residues pruned to eliminate duplicates Z: 8 10.159 2.004 0.795 0.380 1.000 0.429 N 1.213 7 residues pruned to eliminate duplicates Z: 14 6.661 1.573 0.562 0.433 1.000 0.462 CB 0.806 12 residues pruned to eliminate duplicates Z: 6 2.135 1.605 0.226 0.363 0.800 0.800 CB 0.703 6 residues pruned to eliminate duplicates Z: 12 8.074 1.817 0.460 0.344 0.818 0.545 CB 1.329 11 residues pruned to eliminate duplicates Z: 6 2.454 1.565 0.255 0.176 0.600 0.200 O 1.377 6 residues pruned to eliminate duplicates Z: 15 8.875 1.835 0.325 0.304 0.786 0.429 CA 1.544 19 residues pruned to eliminate duplicates Z: 6 3.130 1.553 0.326 0.363 0.800 0.200 CB 0.984 6 residues pruned to eliminate duplicates Z: 16 18.600 1.986 0.400 0.734 1.000 0.600 CB 1.400 16 residues pruned to eliminate duplicates Z: 10 5.277 1.771 0.381 0.351 0.778 0.444 CB 1.087 9 residues pruned to eliminate duplicates Z: 12 16.106 1.717 0.791 0.742 1.000 0.545 CA 1.272 12 residues pruned to eliminate duplicates Z: 17 20.449 1.929 0.632 0.705 0.938 0.562 CB 1.437 17 residues pruned to eliminate duplicates Z: 11 15.286 1.960 0.567 0.732 0.800 0.600 CA 1.597 11 residues pruned to eliminate duplicates Z: 15 20.340 1.849 0.864 0.685 1.000 0.643 N 1.331 15 residues pruned to eliminate duplicates Z: 16 17.382 1.913 0.694 0.649 0.933 0.400 CB 1.291 16 residues pruned to eliminate duplicates Z: 18 18.152 1.866 0.566 0.662 0.941 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 13 23.212 1.942 0.689 0.830 1.000 0.667 CB 1.536 13 residues pruned to eliminate duplicates Z: 15 21.974 1.869 0.685 0.800 1.000 0.500 N 1.434 15 residues pruned to eliminate duplicates Z: 17 20.573 1.931 0.622 0.708 0.938 0.500 CB 1.449 17 residues pruned to eliminate duplicates Z: 9 22.944 2.109 0.912 0.911 1.000 0.750 CB 1.426 9 residues pruned to eliminate duplicates Z: 15 20.496 2.131 0.700 0.650 1.000 0.500 CB 1.315 15 residues pruned to eliminate duplicates Z: 19 22.362 2.045 0.582 0.788 1.000 0.667 CB 1.264 19 residues pruned to eliminate duplicates Z: 18 18.527 2.029 0.391 0.889 0.941 0.824 CB 1.218 18 residues pruned to eliminate duplicates Z: 17 14.654 1.979 0.598 0.534 0.812 0.562 CB 1.378 16 residues pruned to eliminate duplicates Z: 20 23.457 1.998 0.531 0.829 1.000 0.526 CB 1.324 21 residues pruned to eliminate duplicates Z: 15 17.868 2.127 0.318 0.832 1.000 0.786 CB 1.279 15 residues pruned to eliminate duplicates Z: 13 16.476 2.170 0.482 0.747 0.917 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 16 14.271 2.048 0.541 0.682 0.933 0.733 CB 1.058 16 residues pruned to eliminate duplicates Z: 16 16.928 2.123 0.617 0.665 1.000 0.600 CB 1.093 16 residues pruned to eliminate duplicates Z: 21 19.702 2.026 0.592 0.775 0.950 0.650 CB 1.128 21 residues pruned to eliminate duplicates Z: 21 21.732 1.972 0.703 0.781 0.950 0.650 CB 1.188 21 residues pruned to eliminate duplicates Z: 20 20.741 2.060 0.469 0.807 0.947 0.579 CB 1.270 20 residues pruned to eliminate duplicates Z: 9 11.149 1.872 0.684 0.768 0.875 0.625 CB 1.128 9 residues pruned to eliminate duplicates Z: 9 6.644 1.723 0.658 0.635 0.875 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 18 13.185 1.846 0.405 0.547 1.000 0.471 CB 1.178 18 residues pruned to eliminate duplicates Z: 15 12.218 1.992 0.311 0.489 0.857 0.500 CB 1.475 15 residues pruned to eliminate duplicates Z: 8 4.373 1.838 0.188 0.456 0.857 0.286 CB 0.924 8 residues pruned to eliminate duplicates Z: 16 10.943 1.989 0.419 0.507 0.800 0.467 CB 1.243 18 residues pruned to eliminate duplicates Z: 10 10.324 1.649 0.677 0.673 0.778 0.556 CA 1.363 Z: 12 14.132 1.772 0.479 0.815 0.909 0.545 CA 1.360 22 residues pruned to eliminate duplicates Z: 11 12.785 1.863 0.574 0.578 0.800 0.400 CB 1.599 9 residues pruned to eliminate duplicates Z: 13 13.007 1.754 0.577 0.748 0.833 0.583 CB 1.305 13 residues pruned to eliminate duplicates Z: 10 10.751 1.832 0.465 0.746 0.778 0.444 N 1.378 10 residues pruned to eliminate duplicates Z: 6 10.712 2.021 0.853 0.748 0.800 0.600 N 1.281 6 residues pruned to eliminate duplicates Z: 10 9.719 1.903 0.494 0.509 0.889 0.444 N 1.270 10 residues pruned to eliminate duplicates Z: 7 11.209 1.842 0.649 0.649 1.000 0.500 N 1.311 7 residues pruned to eliminate duplicates Z: 7 4.547 1.668 0.224 0.589 0.667 0.500 O 1.253 7 residues pruned to eliminate duplicates Z: 7 6.986 1.784 0.376 0.699 1.000 0.667 CB 0.969 7 residues pruned to eliminate duplicates Z: 9 8.126 1.540 0.272 0.703 1.000 0.500 N 1.219 7 residues pruned to eliminate duplicates Z: 7 5.884 1.737 0.414 0.648 0.667 0.333 CB 1.277 7 residues pruned to eliminate duplicates Z: 8 8.679 1.697 0.298 0.687 1.000 0.429 CB 1.255 8 residues pruned to eliminate duplicates Z: 6 7.428 1.462 0.549 0.803 1.000 0.400 O 1.126 14 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 7 E: 15 F: 17 G: 29 H: 13 I: 10 CC for partial structure against native data = 19.08 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.513, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.598, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.645, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.642, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1111 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.507 1.853 0.433 0.686 0.818 0.364 N 1.230 B: 10 11.855 1.751 0.452 0.654 1.000 0.556 N 1.346 C: 14 15.400 2.087 0.329 0.816 1.000 0.692 CB 1.170 D: 8 25.427 2.190 0.823 0.805 1.000 0.714 CA 1.844 E: 12 14.026 2.233 0.482 0.850 0.909 0.727 CB 1.041 12 residues pruned to eliminate duplicates F: 11 14.530 1.808 0.787 0.652 0.900 0.700 N 1.372 10 residues pruned to eliminate duplicates G: 6 7.448 2.067 -0.103 0.838 1.000 1.000 CB 1.343 H: 16 15.702 1.966 0.463 0.886 1.000 0.733 CB 1.017 14 residues pruned to eliminate duplicates I: 14 14.649 2.078 0.581 0.748 0.846 0.615 CB 1.171 14 residues pruned to eliminate duplicates J: 10 15.679 1.894 0.713 0.886 0.889 0.889 N 1.307 K: 7 7.285 1.820 0.442 0.688 0.833 0.500 N 1.145 L: 10 18.263 1.975 0.635 0.796 0.889 0.889 CB 1.636 10 residues pruned to eliminate duplicates M: 7 7.494 1.826 -0.014 0.870 1.000 0.833 N 1.241 7 residues pruned to eliminate duplicates N: 14 19.412 2.095 0.558 0.839 0.923 0.846 CB 1.335 14 residues pruned to eliminate duplicates O: 10 18.091 1.897 0.662 0.895 0.889 0.889 N 1.543 10 residues pruned to eliminate duplicates P: 7 9.151 1.713 0.876 0.764 0.833 0.667 CB 1.104 7 residues pruned to eliminate duplicates Q: 8 10.865 1.718 0.689 0.778 0.857 0.857 CB 1.292 R: 14 19.382 1.797 0.466 0.858 1.000 0.769 CA 1.502 13 residues pruned to eliminate duplicates S: 7 9.015 2.067 -0.036 0.772 0.833 0.667 O 1.743 T: 14 17.954 2.123 0.682 0.811 0.923 0.846 CB 1.152 14 residues pruned to eliminate duplicates U: 14 14.852 2.087 0.439 0.810 0.923 0.846 CB 1.134 14 residues pruned to eliminate duplicates V: 14 13.495 1.738 0.707 0.837 0.846 0.615 N 1.115 11 residues pruned to eliminate duplicates W: 7 9.130 2.029 0.517 0.549 0.833 0.500 N 1.385 7 residues pruned to eliminate duplicates X: 13 11.593 1.953 0.483 0.534 0.833 0.667 CB 1.341 16 residues pruned to eliminate duplicates Y: 8 5.857 1.760 0.209 0.727 0.714 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 6 12.849 1.894 0.705 0.816 1.000 0.600 CB 1.352 7 residues pruned to eliminate duplicates Z: 13 16.549 2.060 0.680 0.605 0.833 0.583 CB 1.499 9 residues pruned to eliminate duplicates Z: 8 6.183 1.659 0.474 0.627 0.857 0.857 CB 0.990 Z: 9 6.683 1.749 0.312 0.734 0.750 0.625 CB 1.113 8 residues pruned to eliminate duplicates Z: 7 12.169 1.871 0.270 0.873 1.000 0.500 CB 1.523 6 residues pruned to eliminate duplicates Z: 7 8.831 1.876 0.145 0.662 1.000 0.667 CB 1.445 Z: 7 9.001 2.017 0.299 0.437 1.000 0.667 CB 1.497 7 residues pruned to eliminate duplicates Z: 13 13.954 1.863 0.411 0.804 0.833 0.667 CB 1.411 13 residues pruned to eliminate duplicates Z: 13 19.193 2.176 0.341 0.849 1.000 0.833 CB 1.408 13 residues pruned to eliminate duplicates Z: 10 19.279 1.899 0.623 0.902 0.889 0.778 CB 1.673 13 residues pruned to eliminate duplicates Z: 7 4.787 1.640 0.393 0.762 1.000 1.000 CB 0.678 6 residues pruned to eliminate duplicates Z: 13 12.752 1.896 0.717 0.683 0.833 0.667 CB 1.147 12 residues pruned to eliminate duplicates Z: 10 17.302 1.863 0.568 0.889 1.000 0.778 N 1.421 10 residues pruned to eliminate duplicates Z: 7 5.026 1.802 -0.125 0.596 1.000 0.833 N 1.187 Z: 6 3.739 1.860 0.123 0.381 0.800 0.400 CB 1.136 Z: 8 9.348 1.821 0.544 0.885 0.857 0.714 CB 1.059 8 residues pruned to eliminate duplicates Z: 7 12.061 2.104 0.301 0.671 1.000 0.667 N 1.536 7 residues pruned to eliminate duplicates Z: 6 7.476 1.929 0.249 0.632 1.000 0.600 CB 1.226 7 residues pruned to eliminate duplicates Z: 15 6.276 1.681 0.298 0.361 0.786 0.429 CB 1.137 Z: 13 17.452 2.234 0.266 0.860 1.000 0.833 CB 1.309 13 residues pruned to eliminate duplicates Z: 10 6.158 1.832 0.961 0.518 0.778 0.667 CB 0.722 Z: 6 7.961 1.652 0.976 0.660 0.800 0.800 N 1.175 Z: 10 12.065 1.762 0.558 0.862 0.889 0.889 N 1.210 10 residues pruned to eliminate duplicates Z: 6 2.787 1.412 0.277 0.290 1.000 0.600 CB 0.876 Z: 19 18.599 2.040 0.518 0.872 1.000 0.889 CB 1.031 29 residues pruned to eliminate duplicates Z: 7 3.796 1.555 0.500 0.400 0.667 0.333 CB 1.106 Z: 8 8.078 1.635 0.104 0.818 1.000 0.714 N 1.282 7 residues pruned to eliminate duplicates Z: 8 8.623 1.956 0.267 0.519 1.000 0.571 N 1.290 8 residues pruned to eliminate duplicates Z: 13 16.170 1.801 0.617 0.836 0.917 0.583 N 1.309 13 residues pruned to eliminate duplicates Z: 8 4.197 1.567 0.645 0.209 0.857 0.429 CB 1.013 Z: 6 2.667 1.292 0.515 0.529 0.600 0.600 N 0.988 Z: 14 20.173 2.061 0.559 0.723 1.000 0.769 CB 1.424 14 residues pruned to eliminate duplicates Z: 6 3.801 1.387 0.512 0.868 1.000 0.800 CB 0.592 Z: 9 4.284 1.536 0.467 0.247 0.750 0.625 CB 1.199 Z: 9 3.927 1.436 0.490 0.244 0.875 0.625 N 0.997 Z: 21 19.018 1.886 0.649 0.901 0.950 0.850 CB 1.027 21 residues pruned to eliminate duplicates Z: 13 9.060 1.813 0.341 0.427 0.833 0.500 CB 1.393 15 residues pruned to eliminate duplicates Z: 13 14.581 1.786 0.365 0.845 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates 6 1.759 1.362 0.035 0.497 0.800 0.600 O 0.700 ? Z: 7 4.927 1.558 0.296 0.714 0.833 0.667 CB 0.984 Z: 7 8.927 1.762 1.332 0.692 0.667 0.667 N 1.116 7 residues pruned to eliminate duplicates Z: 7 6.071 1.790 0.113 0.690 0.833 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 12 8.291 1.725 0.661 0.634 0.727 0.364 N 1.058 12 residues pruned to eliminate duplicates Z: 7 2.655 1.558 0.293 0.485 0.667 0.500 N 0.819 Z: 9 7.961 1.712 0.528 0.739 0.625 0.500 N 1.390 9 residues pruned to eliminate duplicates Z: 13 14.266 2.092 0.271 0.834 0.917 0.833 CB 1.266 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 11.599 1.879 0.397 0.832 0.857 0.571 N 1.463 8 residues pruned to eliminate duplicates Z: 9 10.046 1.690 0.583 0.777 0.875 0.500 N 1.189 8 residues pruned to eliminate duplicates Z: 8 13.522 1.920 0.393 0.859 1.000 0.714 N 1.406 9 residues pruned to eliminate duplicates Z: 8 12.997 1.880 0.386 0.862 1.000 0.857 N 1.385 8 residues pruned to eliminate duplicates Z: 8 11.660 1.878 0.327 0.843 0.857 0.571 CB 1.536 8 residues pruned to eliminate duplicates Z: 8 9.548 1.887 0.646 0.733 1.000 0.714 CB 0.942 7 residues pruned to eliminate duplicates Z: 6 14.272 2.087 0.366 0.815 1.000 0.400 CB 1.703 7 residues pruned to eliminate duplicates Z: 7 13.323 2.070 0.507 0.825 1.000 0.500 CB 1.315 7 residues pruned to eliminate duplicates Z: 7 7.885 1.968 0.036 0.808 1.000 0.667 CB 1.207 7 residues pruned to eliminate duplicates Z: 7 9.974 1.969 0.384 0.844 1.000 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 9.126 2.146 0.416 0.515 0.833 0.667 N 1.450 7 residues pruned to eliminate duplicates Z: 7 4.714 2.060 -0.147 0.490 0.833 0.500 N 1.327 7 residues pruned to eliminate duplicates Z: 7 5.345 2.018 -0.254 0.486 1.000 0.500 CB 1.471 7 residues pruned to eliminate duplicates Z: 10 6.786 1.816 0.628 0.340 0.889 0.556 CB 1.025 10 residues pruned to eliminate duplicates Z: 7 13.720 2.018 1.032 0.676 0.833 0.667 CB 1.394 14 residues pruned to eliminate duplicates Z: 6 4.837 1.670 0.234 0.354 1.000 0.400 CA 1.230 6 residues pruned to eliminate duplicates Z: 15 9.221 1.718 0.356 0.340 0.929 0.571 CA 1.356 14 residues pruned to eliminate duplicates Z: 12 12.970 1.692 0.568 0.614 0.909 0.636 N 1.456 19 residues pruned to eliminate duplicates Z: 11 14.367 1.921 0.399 0.782 0.900 0.600 CB 1.464 11 residues pruned to eliminate duplicates Z: 14 13.274 1.821 0.217 0.740 1.000 0.538 CB 1.339 15 residues pruned to eliminate duplicates Z: 12 14.734 1.870 0.296 0.862 0.909 0.545 CB 1.481 12 residues pruned to eliminate duplicates Z: 10 15.641 2.010 0.705 0.723 0.778 0.556 N 1.599 10 residues pruned to eliminate duplicates Z: 10 15.227 1.921 0.479 0.878 0.889 0.667 N 1.459 10 residues pruned to eliminate duplicates Z: 14 16.691 1.746 0.579 0.855 1.000 0.615 N 1.239 13 residues pruned to eliminate duplicates Z: 10 16.205 1.948 0.496 0.842 0.889 0.556 CB 1.554 10 residues pruned to eliminate duplicates Z: 10 16.762 1.979 0.675 0.822 0.889 0.778 N 1.435 10 residues pruned to eliminate duplicates Z: 10 9.309 1.897 0.682 0.700 0.778 0.444 N 1.042 10 residues pruned to eliminate duplicates Z: 9 18.004 2.045 0.771 0.860 1.000 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 10 17.077 1.985 0.650 0.700 1.000 0.556 CB 1.448 10 residues pruned to eliminate duplicates Z: 11 9.976 1.900 0.744 0.416 0.700 0.500 CB 1.485 11 residues pruned to eliminate duplicates Z: 6 5.291 2.090 0.059 0.347 0.800 0.400 CB 1.578 6 residues pruned to eliminate duplicates Z: 16 15.216 2.116 0.606 0.566 0.800 0.533 CB 1.357 16 residues pruned to eliminate duplicates Z: 12 18.691 2.156 0.635 0.771 1.000 0.545 CB 1.258 12 residues pruned to eliminate duplicates Z: 14 20.631 2.177 0.925 0.706 0.923 0.615 CB 1.227 14 residues pruned to eliminate duplicates Z: 12 21.854 2.255 0.826 0.747 1.000 0.727 CB 1.284 12 residues pruned to eliminate duplicates Z: 9 13.932 2.113 0.917 0.607 0.875 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 14 12.390 1.940 0.664 0.677 0.846 0.538 CB 1.069 14 residues pruned to eliminate duplicates Z: 15 14.544 2.153 0.299 0.707 1.000 0.643 CB 1.151 15 residues pruned to eliminate duplicates Z: 13 14.962 2.167 0.485 0.822 0.917 0.417 CB 1.108 13 residues pruned to eliminate duplicates Z: 9 13.958 2.119 0.694 0.751 1.000 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 14 16.675 2.099 0.712 0.831 0.923 0.692 CB 1.047 14 residues pruned to eliminate duplicates Z: 20 17.868 2.035 0.423 0.855 1.000 0.789 CB 1.044 20 residues pruned to eliminate duplicates Z: 22 14.458 1.924 0.509 0.732 0.857 0.667 CB 1.030 22 residues pruned to eliminate duplicates Z: 6 3.892 1.586 0.281 0.740 0.800 0.600 CB 0.863 6 residues pruned to eliminate duplicates Z: 18 14.186 2.016 0.355 0.661 0.941 0.588 CB 1.153 18 residues pruned to eliminate duplicates Z: 10 19.596 2.043 0.727 0.585 1.000 0.444 CA 1.706 10 residues pruned to eliminate duplicates Z: 9 15.576 2.053 0.763 0.542 0.875 0.750 CA 1.668 9 residues pruned to eliminate duplicates Z: 10 15.466 1.988 0.534 0.622 0.889 0.667 CA 1.694 10 residues pruned to eliminate duplicates Z: 10 20.766 2.050 0.757 0.698 0.889 0.556 CB 1.804 10 residues pruned to eliminate duplicates Z: 13 14.422 1.857 0.464 0.483 0.917 0.417 CA 1.699 13 residues pruned to eliminate duplicates Z: 12 14.366 1.930 0.479 0.491 0.909 0.455 CB 1.684 12 residues pruned to eliminate duplicates Z: 8 22.272 2.203 0.629 0.784 1.000 0.714 CA 1.827 8 residues pruned to eliminate duplicates Z: 15 12.619 1.924 0.661 0.547 0.714 0.286 CB 1.411 15 residues pruned to eliminate duplicates Z: 7 25.828 2.232 0.967 0.799 1.000 0.667 CA 1.848 7 residues pruned to eliminate duplicates Z: 14 17.975 1.810 0.795 0.758 0.846 0.385 N 1.442 14 residues pruned to eliminate duplicates Z: 10 16.807 2.026 0.687 0.669 0.778 0.667 CB 1.803 10 residues pruned to eliminate duplicates Z: 12 12.997 1.894 0.459 0.764 0.727 0.455 CB 1.543 12 residues pruned to eliminate duplicates Z: 12 15.483 1.945 0.623 0.611 0.818 0.455 CB 1.627 12 residues pruned to eliminate duplicates Z: 20 13.030 1.837 0.394 0.484 0.842 0.368 CB 1.409 20 residues pruned to eliminate duplicates Z: 11 12.680 1.921 0.556 0.516 0.900 0.400 CB 1.466 11 residues pruned to eliminate duplicates Z: 8 14.996 2.013 0.507 0.806 1.000 0.714 N 1.430 8 residues pruned to eliminate duplicates Z: 13 12.368 1.898 0.458 0.599 0.833 0.667 CB 1.410 13 residues pruned to eliminate duplicates Z: 18 7.590 1.661 0.774 0.244 0.706 0.294 CB 1.190 18 residues pruned to eliminate duplicates Z: 21 8.426 1.761 0.167 0.398 0.800 0.300 N 1.275 30 residues pruned to eliminate duplicates Z: 9 7.554 1.640 0.693 0.476 0.875 0.500 CA 1.126 9 residues pruned to eliminate duplicates Z: 7 4.364 1.598 0.308 0.471 0.833 0.667 CB 1.054 Z: 10 9.160 1.552 0.381 0.847 1.000 0.778 CB 1.057 7 residues pruned to eliminate duplicates Z: 6 6.124 1.898 0.223 0.606 1.000 0.600 CB 1.067 6 residues pruned to eliminate duplicates Z: 7 6.893 1.784 0.207 0.506 1.000 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 10 7.708 1.616 0.348 0.687 0.889 0.444 N 1.118 10 residues pruned to eliminate duplicates Z: 7 5.948 1.732 0.079 0.503 1.000 0.500 CB 1.295 7 residues pruned to eliminate duplicates Z: 13 7.077 1.641 0.399 0.575 0.750 0.417 N 1.103 10 residues pruned to eliminate duplicates Z: 8 10.453 1.671 0.614 0.768 1.000 0.571 CB 1.155 8 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 14 B: 8 C: 7 D: 7 E: 14 F: 15 G: 29 H: 11 CC for partial structure against native data = 17.30 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.503, Connect. = 0.622 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.645, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.645, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.642, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.638, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1086 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.792 1.896 0.724 0.680 0.778 0.333 N 1.422 B: 6 6.551 1.996 -0.210 0.832 1.000 0.800 CB 1.396 C: 7 6.439 1.879 0.208 0.370 0.833 0.500 CB 1.597 D: 12 12.044 2.100 0.276 0.764 0.909 0.636 CB 1.179 E: 7 10.378 2.023 0.180 0.857 1.000 1.000 CB 1.307 F: 6 11.975 2.122 0.399 0.847 1.000 1.000 CB 1.339 6 residues pruned to eliminate duplicates G: 7 7.368 1.668 0.526 0.852 0.667 0.500 N 1.312 6 residues pruned to eliminate duplicates H: 6 11.132 2.116 0.828 0.673 0.800 0.800 N 1.372 I: 6 4.223 1.997 -0.038 0.774 1.000 0.800 CB 0.771 7 residues pruned to eliminate duplicates J: 7 11.834 1.943 0.289 0.874 1.000 0.833 CA 1.404 7 residues pruned to eliminate duplicates K: 12 14.761 2.108 0.500 0.833 1.000 0.636 CB 1.056 11 residues pruned to eliminate duplicates L: 8 6.614 1.996 0.468 0.479 0.714 0.571 CB 1.219 6 residues pruned to eliminate duplicates M: 12 12.817 2.138 0.328 0.790 1.000 0.818 CB 1.056 12 residues pruned to eliminate duplicates N: 13 13.075 1.717 0.385 0.802 0.917 0.750 CB 1.330 O: 20 21.229 1.940 0.654 0.884 0.947 0.737 CB 1.157 12 residues pruned to eliminate duplicates P: 8 9.708 1.861 0.302 0.854 1.000 0.714 CB 1.118 7 residues pruned to eliminate duplicates Q: 8 8.235 2.017 0.209 0.846 1.000 0.714 CB 0.948 8 residues pruned to eliminate duplicates R: 10 12.672 1.772 0.460 0.853 0.889 0.778 CA 1.357 10 residues pruned to eliminate duplicates S: 8 10.054 1.841 0.593 0.857 1.000 0.571 N 0.955 8 residues pruned to eliminate duplicates T: 12 13.429 1.797 0.275 0.813 1.000 0.818 CA 1.346 12 residues pruned to eliminate duplicates U: 11 16.104 1.877 0.672 0.864 0.900 0.800 N 1.323 11 residues pruned to eliminate duplicates V: 8 8.048 1.723 0.399 0.675 0.857 0.714 CB 1.253 W: 15 8.896 1.859 0.277 0.457 0.786 0.357 CB 1.331 4 residues pruned to eliminate duplicates X: 7 8.375 1.813 0.495 0.592 1.000 0.667 CB 1.155 Y: 9 12.240 1.910 0.874 0.645 0.875 0.375 CA 1.207 12 residues pruned to eliminate duplicates Z: 21 14.549 1.903 0.276 0.887 1.000 0.900 CB 0.966 20 residues pruned to eliminate duplicates Z: 6 5.324 1.671 0.650 0.835 0.800 0.800 CB 0.808 Z: 13 15.319 2.097 0.288 0.875 1.000 0.750 CB 1.190 13 residues pruned to eliminate duplicates 6 1.917 1.626 0.509 0.848 1.000 1.000 CB 0.259 ? Z: 8 4.783 1.526 0.238 0.605 0.857 0.571 CB 1.010 Z: 8 7.557 1.851 0.400 0.450 1.000 0.857 N 1.160 8 residues pruned to eliminate duplicates 8 1.740 1.482 0.228 0.246 0.571 0.286 CB 0.848 ? Z: 12 15.945 2.142 0.283 0.837 1.000 0.818 CB 1.308 12 residues pruned to eliminate duplicates Z: 6 5.405 1.713 0.054 0.384 1.000 0.600 N 1.514 Z: 7 7.875 1.941 -0.003 0.590 1.000 0.833 N 1.523 6 residues pruned to eliminate duplicates Z: 21 15.606 1.939 0.278 0.865 0.950 0.850 CB 1.086 21 residues pruned to eliminate duplicates Z: 6 4.118 1.689 0.701 0.386 0.600 0.600 CB 1.205 Z: 6 3.390 1.544 0.247 0.288 0.800 0.600 O 1.249 Z: 21 19.809 1.912 0.453 0.893 1.000 0.900 CB 1.144 21 residues pruned to eliminate duplicates Z: 9 5.208 1.956 0.134 0.472 0.750 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 11 12.805 1.691 0.612 0.812 0.900 0.600 CB 1.258 10 residues pruned to eliminate duplicates Z: 8 7.307 1.892 0.189 0.718 0.857 0.714 N 1.175 9 residues pruned to eliminate duplicates Z: 7 4.314 1.675 0.617 0.340 0.667 0.500 CB 1.162 Z: 6 3.515 1.608 0.071 0.804 1.000 1.000 CB 0.699 Z: 8 6.749 1.737 0.330 0.693 1.000 0.714 CB 0.925 8 residues pruned to eliminate duplicates Z: 8 6.132 1.832 0.198 0.652 0.714 0.571 CB 1.283 6 residues pruned to eliminate duplicates Z: 6 10.218 1.672 0.659 0.838 1.000 1.000 CB 1.232 6 residues pruned to eliminate duplicates Z: 7 7.073 1.748 0.567 0.683 0.833 0.500 N 1.070 7 residues pruned to eliminate duplicates Z: 6 5.911 1.684 0.812 0.307 0.800 0.400 CB 1.341 Z: 10 11.032 1.780 0.739 0.577 0.889 0.778 CB 1.241 10 residues pruned to eliminate duplicates Z: 8 8.430 1.801 0.547 0.547 0.857 0.429 CB 1.274 15 residues pruned to eliminate duplicates Z: 9 2.956 1.533 0.618 0.187 0.500 0.375 CB 1.226 Z: 9 4.642 1.501 0.578 0.324 0.750 0.500 N 1.121 7 1.657 1.433 0.700 0.289 0.833 0.667 CB 0.422 ? Z: 8 7.243 1.797 0.189 0.797 1.000 0.714 CB 0.988 8 residues pruned to eliminate duplicates Z: 6 2.882 1.615 0.425 0.308 0.600 0.400 CB 1.155 Z: 10 13.443 1.959 0.608 0.720 0.889 0.778 CA 1.312 10 residues pruned to eliminate duplicates Z: 17 13.070 1.834 0.365 0.911 0.938 0.875 CB 0.987 17 residues pruned to eliminate duplicates Z: 9 8.520 1.549 0.369 0.842 0.875 0.500 N 1.210 9 residues pruned to eliminate duplicates Z: 11 4.714 1.499 0.255 0.447 0.800 0.500 N 1.047 11 residues pruned to eliminate duplicates Z: 7 5.856 1.686 0.319 0.536 0.833 0.667 N 1.245 6 residues pruned to eliminate duplicates Z: 10 11.519 1.780 0.396 0.807 0.889 0.667 N 1.330 10 residues pruned to eliminate duplicates Z: 8 6.261 1.682 0.543 0.414 0.857 0.286 N 1.163 8 residues pruned to eliminate duplicates Z: 7 5.166 1.804 0.629 0.470 0.833 0.500 CB 0.888 6 1.867 1.429 0.669 0.220 0.600 0.200 CA 0.811 ? Z: 21 18.120 1.954 0.335 0.873 1.000 0.750 CB 1.131 21 residues pruned to eliminate duplicates Z: 8 12.672 1.794 0.484 0.755 1.000 0.714 N 1.434 8 residues pruned to eliminate duplicates Z: 6 3.383 1.704 0.124 0.294 0.800 0.600 CB 1.244 5 residues pruned to eliminate duplicates Z: 9 3.864 1.450 0.204 0.325 0.750 0.625 CA 1.265 9 residues pruned to eliminate duplicates 6 1.960 1.224 -0.068 0.370 1.000 0.800 N 0.883 ? Z: 9 10.421 1.907 0.600 0.777 0.875 0.625 CB 1.081 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 21.332 1.860 0.836 0.795 0.923 0.692 N 1.449 10 residues pruned to eliminate duplicates Z: 14 21.734 1.847 0.772 0.793 0.923 0.769 N 1.543 16 residues pruned to eliminate duplicates Z: 14 19.810 1.905 0.549 0.855 1.000 0.846 N 1.374 14 residues pruned to eliminate duplicates Z: 13 16.599 1.941 0.593 0.588 0.917 0.333 CB 1.554 13 residues pruned to eliminate duplicates Z: 13 16.088 1.886 0.548 0.646 1.000 0.750 CB 1.387 13 residues pruned to eliminate duplicates Z: 12 16.212 1.934 0.501 0.644 1.000 0.727 CB 1.471 12 residues pruned to eliminate duplicates Z: 12 16.895 1.935 0.733 0.645 0.909 0.545 CB 1.459 12 residues pruned to eliminate duplicates Z: 10 17.632 2.068 0.542 0.699 0.889 0.333 CB 1.729 10 residues pruned to eliminate duplicates Z: 11 17.589 2.019 0.703 0.688 0.800 0.400 N 1.703 11 residues pruned to eliminate duplicates Z: 11 17.092 2.010 0.430 0.829 1.000 0.700 N 1.414 11 residues pruned to eliminate duplicates Z: 13 5.464 1.728 0.442 0.270 0.833 0.417 CB 0.986 13 residues pruned to eliminate duplicates Z: 10 4.989 1.517 0.422 0.439 0.889 0.222 CB 0.924 10 residues pruned to eliminate duplicates Z: 8 8.153 1.909 0.164 0.513 0.857 0.571 CB 1.598 8 residues pruned to eliminate duplicates Z: 6 8.259 2.103 0.203 0.655 1.000 1.000 CB 1.264 6 residues pruned to eliminate duplicates Z: 8 11.482 2.069 0.420 0.708 1.000 0.857 CB 1.223 8 residues pruned to eliminate duplicates Z: 9 12.719 1.775 0.318 0.848 1.000 0.875 N 1.426 9 residues pruned to eliminate duplicates Z: 8 10.492 2.046 0.212 0.754 1.000 1.000 CB 1.276 8 residues pruned to eliminate duplicates Z: 8 9.586 1.992 0.170 0.706 1.000 0.714 CB 1.290 8 residues pruned to eliminate duplicates Z: 7 10.282 2.068 0.521 0.688 1.000 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 6 12.404 2.183 0.647 0.812 1.000 0.800 CB 1.175 6 residues pruned to eliminate duplicates Z: 9 7.906 1.839 0.519 0.614 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 12 8.640 1.817 0.573 0.539 0.727 0.455 N 1.206 12 residues pruned to eliminate duplicates Z: 7 12.116 2.033 0.799 0.824 1.000 0.667 CB 1.021 7 residues pruned to eliminate duplicates Z: 9 8.245 1.963 0.462 0.521 0.875 0.625 N 1.137 9 residues pruned to eliminate duplicates Z: 9 10.445 1.974 0.503 0.507 0.875 0.750 N 1.413 10 residues pruned to eliminate duplicates 6 1.970 1.553 0.280 0.183 0.600 0.400 CB 1.082 ? Z: 6 3.993 1.800 0.234 0.323 0.600 0.600 C 1.629 5 residues pruned to eliminate duplicates Z: 14 12.742 1.677 0.421 0.789 1.000 0.769 CA 1.151 12 residues pruned to eliminate duplicates Z: 15 14.349 1.790 0.334 0.795 0.929 0.714 CA 1.335 15 residues pruned to eliminate duplicates Z: 8 7.163 1.657 0.652 0.703 0.857 0.571 CB 0.959 8 residues pruned to eliminate duplicates Z: 11 16.461 1.701 0.793 0.870 0.900 0.700 CB 1.384 11 residues pruned to eliminate duplicates Z: 10 12.099 1.810 0.720 0.692 0.889 0.778 N 1.223 10 residues pruned to eliminate duplicates Z: 6 3.152 2.010 0.816 0.648 0.400 0.400 N 0.841 6 residues pruned to eliminate duplicates Z: 9 8.313 1.926 0.395 0.515 0.750 0.750 CA 1.438 9 residues pruned to eliminate duplicates Z: 11 8.676 1.750 0.450 0.463 0.800 0.600 CB 1.403 11 residues pruned to eliminate duplicates Z: 9 8.163 1.870 0.499 0.711 0.750 0.625 N 1.134 9 residues pruned to eliminate duplicates Z: 9 19.985 1.941 0.692 0.874 1.000 0.875 CB 1.566 9 residues pruned to eliminate duplicates Z: 8 11.336 1.952 0.434 0.662 0.857 0.714 CA 1.536 8 residues pruned to eliminate duplicates Z: 9 12.845 1.875 0.707 0.883 0.875 0.625 CB 1.173 9 residues pruned to eliminate duplicates Z: 14 20.359 2.131 0.610 0.793 1.000 0.846 CB 1.272 14 residues pruned to eliminate duplicates Z: 15 16.673 2.018 0.541 0.889 1.000 0.929 CB 1.032 15 residues pruned to eliminate duplicates Z: 20 20.586 1.968 0.480 0.887 1.000 0.947 CB 1.169 20 residues pruned to eliminate duplicates Z: 13 19.341 2.148 0.534 0.759 1.000 0.667 CB 1.345 14 residues pruned to eliminate duplicates Z: 14 19.163 2.082 0.554 0.827 1.000 0.769 CB 1.238 14 residues pruned to eliminate duplicates Z: 13 14.179 2.129 0.490 0.698 0.833 0.750 CB 1.293 13 residues pruned to eliminate duplicates Z: 16 14.691 2.009 0.514 0.616 0.867 0.733 CB 1.289 16 residues pruned to eliminate duplicates Z: 19 11.737 1.896 0.426 0.598 0.889 0.778 CB 1.049 19 residues pruned to eliminate duplicates Z: 6 14.263 2.300 0.315 0.836 1.000 1.000 CB 1.579 6 residues pruned to eliminate duplicates Z: 13 15.438 2.186 0.276 0.728 1.000 0.833 CB 1.301 13 residues pruned to eliminate duplicates Z: 9 12.816 2.083 0.513 0.654 0.875 0.750 CB 1.423 9 residues pruned to eliminate duplicates Z: 10 12.677 1.971 0.488 0.807 1.000 0.778 CB 1.102 10 residues pruned to eliminate duplicates Z: 22 11.151 1.854 0.387 0.640 0.857 0.476 CB 0.968 22 residues pruned to eliminate duplicates Z: 26 21.297 1.936 0.595 0.667 0.880 0.720 CB 1.343 27 residues pruned to eliminate duplicates Z: 21 19.058 1.973 0.590 0.812 0.950 0.700 CB 1.090 21 residues pruned to eliminate duplicates Z: 21 18.808 1.951 0.612 0.784 0.900 0.550 CB 1.157 21 residues pruned to eliminate duplicates Z: 16 17.073 1.920 0.648 0.827 0.867 0.733 CB 1.212 16 residues pruned to eliminate duplicates Z: 27 14.506 1.785 0.690 0.611 0.808 0.577 CB 1.050 27 residues pruned to eliminate duplicates Z: 17 10.218 1.797 0.533 0.524 0.750 0.438 CB 1.207 17 residues pruned to eliminate duplicates Z: 22 18.374 1.949 0.753 0.557 0.857 0.381 CB 1.295 21 residues pruned to eliminate duplicates Z: 6 4.424 1.587 0.533 0.300 0.800 0.400 CB 1.271 6 residues pruned to eliminate duplicates Z: 11 9.439 1.777 0.525 0.539 0.800 0.500 CA 1.326 11 residues pruned to eliminate duplicates Z: 9 13.481 1.858 0.890 0.494 1.000 0.750 CB 1.366 9 residues pruned to eliminate duplicates Z: 10 7.542 1.843 0.552 0.435 0.778 0.444 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 19.962 1.964 0.876 0.694 1.000 0.625 CA 1.605 9 residues pruned to eliminate duplicates Z: 9 19.299 1.956 0.955 0.702 1.000 0.625 CA 1.484 9 residues pruned to eliminate duplicates Z: 9 7.498 1.632 0.401 0.668 0.875 0.375 CB 1.135 8 residues pruned to eliminate duplicates Z: 7 12.597 1.966 0.355 0.794 1.000 0.667 CB 1.491 8 residues pruned to eliminate duplicates Z: 8 7.479 1.814 0.126 0.639 1.000 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 8.047 1.923 0.283 0.536 0.833 0.667 CB 1.542 7 residues pruned to eliminate duplicates Z: 6 6.893 1.897 0.211 0.603 0.800 0.400 CB 1.521 6 residues pruned to eliminate duplicates Z: 7 8.170 1.770 0.522 0.684 0.833 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 7 9.912 1.912 0.362 0.698 0.833 0.667 CB 1.557 7 residues pruned to eliminate duplicates 100 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 14 E: 8 F: 7 G: 15 H: 28 I: 8 CC for partial structure against native data = 17.69 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.507, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.632, Connect. = 0.698 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.633, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1123 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.185 2.031 -0.017 0.845 1.000 1.000 CB 0.941 B: 7 6.276 1.991 -0.024 0.867 1.000 1.000 CB 0.965 7 residues pruned to eliminate duplicates C: 8 11.564 2.024 0.475 0.620 0.857 0.714 CB 1.525 D: 12 14.481 2.159 0.405 0.734 0.909 0.455 CB 1.284 E: 14 14.841 2.021 0.390 0.836 1.000 0.769 CB 1.097 11 residues pruned to eliminate duplicates F: 19 16.777 2.018 0.368 0.844 0.944 0.611 CB 1.129 15 residues pruned to eliminate duplicates G: 10 14.679 1.879 0.589 0.796 0.889 0.667 CB 1.423 H: 13 16.813 2.161 0.350 0.709 1.000 0.583 CB 1.375 12 residues pruned to eliminate duplicates I: 15 16.208 1.777 0.720 0.769 0.857 0.643 N 1.303 J: 11 15.359 1.791 0.445 0.891 0.900 0.800 CB 1.500 10 residues pruned to eliminate duplicates K: 13 10.270 1.746 0.459 0.630 0.833 0.500 CB 1.236 L: 13 15.546 1.728 0.572 0.728 0.917 0.333 CB 1.467 11 residues pruned to eliminate duplicates M: 25 16.824 1.869 0.447 0.546 0.875 0.750 CB 1.388 30 residues pruned to eliminate duplicates N: 15 12.376 1.867 0.560 0.422 0.786 0.500 CA 1.568 15 residues pruned to eliminate duplicates O: 7 7.144 2.056 0.014 0.700 1.000 0.833 CB 1.166 P: 19 18.450 2.008 0.474 0.888 1.000 0.833 CB 1.058 19 residues pruned to eliminate duplicates Q: 11 4.199 1.635 0.468 0.456 0.600 0.300 CB 0.965 R: 9 8.129 1.793 0.386 0.733 1.000 0.750 CB 0.938 7 residues pruned to eliminate duplicates S: 12 16.814 1.758 0.685 0.809 1.000 0.818 N 1.308 13 residues pruned to eliminate duplicates T: 8 9.138 1.871 0.093 0.860 1.000 0.571 CB 1.242 U: 7 3.133 1.924 0.106 0.332 0.667 0.333 N 1.083 7 residues pruned to eliminate duplicates V: 6 4.461 1.955 0.034 0.574 0.800 0.600 CB 1.148 6 residues pruned to eliminate duplicates W: 7 6.663 1.981 0.142 0.505 1.000 0.500 N 1.197 7 residues pruned to eliminate duplicates X: 10 17.382 1.848 0.532 0.899 1.000 0.778 CB 1.462 11 residues pruned to eliminate duplicates Y: 10 13.035 1.866 0.181 0.842 1.000 0.556 CB 1.469 10 residues pruned to eliminate duplicates Z: 7 7.264 1.685 0.648 0.618 0.833 0.500 CB 1.146 Z: 6 5.615 2.027 -0.047 0.847 1.000 1.000 CB 0.965 Z: 14 16.969 1.724 0.591 0.760 1.000 0.385 N 1.362 11 residues pruned to eliminate duplicates Z: 10 14.153 1.844 0.364 0.839 0.889 0.556 CA 1.576 10 residues pruned to eliminate duplicates Z: 9 4.987 1.562 0.260 0.717 0.875 0.625 CB 0.841 Z: 7 6.466 1.938 0.344 0.529 0.833 0.667 CB 1.182 Z: 9 7.552 1.901 0.677 0.422 0.750 0.625 N 1.211 7 residues pruned to eliminate duplicates Z: 11 14.718 1.783 0.871 0.844 1.000 0.500 CB 1.038 11 residues pruned to eliminate duplicates Z: 7 5.285 1.765 0.650 0.274 0.667 0.667 CB 1.436 Z: 19 16.740 2.013 0.452 0.863 1.000 0.778 CB 0.990 19 residues pruned to eliminate duplicates Z: 7 5.363 1.583 0.149 0.805 0.833 0.500 O 1.108 7 residues pruned to eliminate duplicates Z: 15 15.915 1.946 0.439 0.899 1.000 0.929 CB 1.086 15 residues pruned to eliminate duplicates 6 1.658 1.251 0.736 0.284 0.600 0.600 CB 0.725 ? 7 1.511 1.643 0.469 0.795 0.833 0.667 CB 0.237 ? Z: 12 11.460 1.770 0.702 0.508 0.818 0.545 CB 1.390 12 residues pruned to eliminate duplicates Z: 14 12.609 2.082 0.148 0.848 1.000 0.923 CB 1.086 14 residues pruned to eliminate duplicates Z: 7 5.133 1.657 -0.210 0.777 1.000 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 8 2.406 1.554 0.374 0.453 0.857 0.571 CB 0.521 Z: 7 4.193 1.351 0.472 0.499 1.000 0.667 C 0.862 Z: 6 5.142 1.357 0.663 0.794 1.000 0.800 CB 0.788 6 residues pruned to eliminate duplicates Z: 7 8.876 1.989 0.169 0.533 1.000 0.667 N 1.509 7 residues pruned to eliminate duplicates Z: 20 18.908 1.963 0.472 0.871 1.000 0.842 CB 1.094 20 residues pruned to eliminate duplicates Z: 7 2.918 1.647 0.048 0.885 1.000 0.833 CB 0.499 Z: 13 11.115 1.752 0.434 0.407 0.917 0.583 N 1.536 13 residues pruned to eliminate duplicates Z: 7 5.344 1.702 0.133 0.467 1.000 0.500 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 5.777 1.367 0.323 0.642 0.857 0.571 O 1.234 Z: 14 19.876 1.877 0.668 0.781 0.923 0.692 N 1.489 14 residues pruned to eliminate duplicates Z: 11 11.360 1.710 0.535 0.511 0.900 0.400 CA 1.503 10 residues pruned to eliminate duplicates Z: 9 8.298 1.864 0.182 0.485 1.000 0.625 CB 1.352 9 residues pruned to eliminate duplicates 6 0.896 1.517 0.171 0.279 0.600 0.600 CB 0.483 ? Z: 7 5.548 1.727 1.014 0.701 0.500 0.500 CB 1.084 7 residues pruned to eliminate duplicates Z: 11 8.183 2.133 -0.060 0.716 0.900 0.600 CB 1.179 11 residues pruned to eliminate duplicates Z: 19 18.348 1.955 0.737 0.884 1.000 0.556 CB 0.920 19 residues pruned to eliminate duplicates Z: 6 5.083 1.390 1.078 0.598 0.600 0.600 O 1.195 Z: 9 23.480 1.959 0.989 0.734 1.000 0.750 N 1.726 11 residues pruned to eliminate duplicates Z: 6 4.845 1.365 0.363 0.700 1.000 0.400 CA 0.970 7 1.764 1.380 0.895 0.250 0.667 0.667 CB 0.551 ? Z: 10 3.184 1.615 0.328 0.338 0.778 0.444 CB 0.759 10 residues pruned to eliminate duplicates Z: 7 2.361 1.444 0.008 0.459 0.833 0.667 CB 0.829 Z: 6 9.296 1.721 0.676 0.655 1.000 0.600 N 1.248 Z: 7 3.537 1.466 0.537 0.789 1.000 0.667 CB 0.497 Z: 8 2.218 1.736 0.058 0.350 0.857 0.714 CB 0.626 Z: 8 8.132 1.798 0.572 0.867 1.000 0.857 CB 0.795 5 residues pruned to eliminate duplicates Z: 14 20.928 1.829 0.788 0.826 1.000 0.769 N 1.339 15 residues pruned to eliminate duplicates Z: 12 8.529 1.895 0.200 0.484 0.909 0.545 CB 1.265 12 residues pruned to eliminate duplicates Z: 8 7.721 1.806 0.233 0.448 0.857 0.571 CB 1.613 8 residues pruned to eliminate duplicates Z: 6 2.587 1.577 0.523 0.360 0.800 0.600 CB 0.700 Z: 9 3.987 1.682 0.415 0.265 0.875 0.625 CB 0.885 Z: 11 12.734 1.751 0.438 0.538 1.000 0.600 N 1.540 9 residues pruned to eliminate duplicates Z: 14 16.438 1.871 0.477 0.764 1.000 0.692 N 1.305 20 residues pruned to eliminate duplicates Z: 10 5.632 1.525 0.173 0.579 0.889 0.556 CB 1.094 10 residues pruned to eliminate duplicates 6 1.702 1.672 0.422 0.573 0.600 0.200 CB 0.497 ? Z: 8 2.561 1.532 0.365 0.320 0.857 0.429 CB 0.658 Z: 8 4.116 1.657 0.390 0.562 0.857 0.571 CB 0.741 Z: 13 8.472 1.693 0.427 0.449 0.750 0.500 C 1.422 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.556 1.841 0.676 0.365 1.000 0.556 CB 1.068 6 residues pruned to eliminate duplicates Z: 7 10.140 1.991 0.787 0.840 0.833 0.667 CB 1.042 11 residues pruned to eliminate duplicates Z: 7 11.249 2.053 0.329 0.833 1.000 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 9.738 2.058 0.106 0.876 1.000 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 8 6.468 1.739 -0.127 0.742 1.000 0.714 CB 1.297 8 residues pruned to eliminate duplicates Z: 11 3.974 1.617 0.331 0.316 0.700 0.500 CB 1.022 11 residues pruned to eliminate duplicates Z: 11 4.977 1.734 0.181 0.342 0.700 0.500 CB 1.304 Z: 9 9.377 1.792 0.776 0.696 0.750 0.500 N 1.161 9 residues pruned to eliminate duplicates Z: 10 8.769 1.839 0.465 0.457 0.778 0.444 N 1.457 10 residues pruned to eliminate duplicates Z: 12 16.328 1.965 0.617 0.600 0.909 0.364 CB 1.549 12 residues pruned to eliminate duplicates Z: 8 5.383 1.826 0.606 0.357 0.571 0.429 N 1.416 8 residues pruned to eliminate duplicates Z: 8 6.392 1.865 0.561 0.521 0.714 0.571 CB 1.138 8 residues pruned to eliminate duplicates Z: 12 17.364 1.934 0.744 0.675 0.909 0.364 CA 1.453 23 residues pruned to eliminate duplicates Z: 12 18.208 1.884 0.781 0.722 0.909 0.727 N 1.472 12 residues pruned to eliminate duplicates Z: 13 13.986 1.750 0.444 0.635 1.000 0.750 N 1.407 13 residues pruned to eliminate duplicates Z: 14 12.835 1.813 0.501 0.609 0.846 0.615 CB 1.394 14 residues pruned to eliminate duplicates Z: 11 12.096 1.848 0.938 0.647 0.800 0.500 N 1.165 11 residues pruned to eliminate duplicates Z: 16 7.942 1.641 0.536 0.304 0.800 0.333 N 1.265 11 residues pruned to eliminate duplicates Z: 6 20.353 2.073 0.868 0.858 1.000 0.600 N 1.731 6 residues pruned to eliminate duplicates Z: 7 8.857 1.992 0.162 0.678 0.833 0.333 CA 1.590 7 residues pruned to eliminate duplicates Z: 7 11.385 1.870 0.153 0.856 1.000 0.667 O 1.589 8 residues pruned to eliminate duplicates Z: 7 12.944 1.916 0.339 0.828 1.000 0.500 CB 1.552 7 residues pruned to eliminate duplicates Z: 7 9.628 1.941 0.168 0.816 1.000 0.667 CB 1.318 7 residues pruned to eliminate duplicates Z: 7 5.703 2.042 -0.136 0.701 1.000 1.000 CB 1.098 7 residues pruned to eliminate duplicates Z: 10 5.752 1.819 -0.044 0.662 0.889 0.778 CB 1.067 8 residues pruned to eliminate duplicates Z: 8 9.772 1.674 0.605 0.505 1.000 0.571 N 1.367 7 residues pruned to eliminate duplicates Z: 7 5.136 1.420 0.376 0.513 1.000 0.500 N 1.060 7 residues pruned to eliminate duplicates Z: 6 15.687 2.268 0.524 0.787 1.000 0.800 CA 1.578 9 residues pruned to eliminate duplicates Z: 14 10.303 1.749 0.270 0.698 0.923 0.769 CB 1.163 13 residues pruned to eliminate duplicates Z: 13 16.442 1.766 0.448 0.840 1.000 0.917 CB 1.385 14 residues pruned to eliminate duplicates Z: 11 16.135 1.733 0.394 0.917 1.000 0.900 CB 1.492 11 residues pruned to eliminate duplicates Z: 15 12.650 1.668 0.414 0.722 0.929 0.786 CA 1.264 15 residues pruned to eliminate duplicates Z: 11 16.394 1.809 0.481 0.865 1.000 0.700 CA 1.418 11 residues pruned to eliminate duplicates Z: 7 9.743 1.933 1.147 0.653 0.833 0.333 N 0.997 7 residues pruned to eliminate duplicates Z: 10 11.764 1.898 0.528 0.663 0.778 0.556 CB 1.495 10 residues pruned to eliminate duplicates Z: 11 11.164 1.865 0.400 0.662 0.900 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 9 11.208 1.876 0.766 0.750 0.875 0.750 CB 1.094 9 residues pruned to eliminate duplicates Z: 9 21.355 2.037 0.811 0.899 1.000 0.875 CB 1.463 9 residues pruned to eliminate duplicates Z: 10 16.865 1.974 0.902 0.753 1.000 0.556 CB 1.195 10 residues pruned to eliminate duplicates Z: 10 17.829 1.972 0.692 0.811 0.889 0.556 N 1.528 10 residues pruned to eliminate duplicates Z: 16 11.772 1.952 0.286 0.687 0.867 0.667 CB 1.177 16 residues pruned to eliminate duplicates Z: 23 12.324 1.934 0.290 0.616 0.818 0.636 CB 1.154 23 residues pruned to eliminate duplicates Z: 16 17.804 2.083 0.408 0.733 1.000 0.667 CB 1.271 16 residues pruned to eliminate duplicates Z: 13 20.308 2.185 0.488 0.791 1.000 0.750 CB 1.396 13 residues pruned to eliminate duplicates Z: 9 10.385 1.943 0.315 0.714 1.000 1.000 CB 1.183 9 residues pruned to eliminate duplicates Z: 10 13.350 1.974 0.567 0.709 0.778 0.778 N 1.530 10 residues pruned to eliminate duplicates Z: 8 13.099 2.182 0.511 0.695 0.857 0.714 CB 1.467 8 residues pruned to eliminate duplicates Z: 11 12.264 1.771 0.805 0.758 1.000 0.700 CB 0.964 11 residues pruned to eliminate duplicates Z: 15 15.291 1.979 0.539 0.820 0.857 0.714 CB 1.186 15 residues pruned to eliminate duplicates Z: 10 14.397 2.074 0.492 0.791 1.000 0.889 CB 1.201 10 residues pruned to eliminate duplicates Z: 28 20.263 1.954 0.577 0.711 0.926 0.593 CB 1.129 36 residues pruned to eliminate duplicates Z: 21 15.678 1.889 0.239 0.853 0.950 0.850 CB 1.165 21 residues pruned to eliminate duplicates Z: 21 16.076 1.968 0.331 0.794 0.950 0.600 CB 1.115 21 residues pruned to eliminate duplicates Z: 17 17.450 1.893 0.650 0.728 0.875 0.562 CB 1.299 17 residues pruned to eliminate duplicates Z: 16 12.360 1.888 0.422 0.742 0.933 0.533 CB 1.025 16 residues pruned to eliminate duplicates Z: 28 16.296 1.975 0.438 0.642 0.852 0.630 CB 1.134 28 residues pruned to eliminate duplicates Z: 27 19.105 1.910 0.593 0.599 0.885 0.615 CB 1.266 27 residues pruned to eliminate duplicates Z: 21 17.787 1.941 0.501 0.760 0.950 0.650 CB 1.140 21 residues pruned to eliminate duplicates Z: 11 14.786 2.016 0.723 0.529 0.900 0.600 CB 1.454 12 residues pruned to eliminate duplicates Z: 6 3.938 1.726 0.552 0.255 0.800 0.600 CA 1.088 6 residues pruned to eliminate duplicates Z: 11 11.732 1.814 0.746 0.421 0.800 0.500 CB 1.590 11 residues pruned to eliminate duplicates Z: 11 11.812 1.827 0.955 0.421 0.800 0.400 CB 1.420 11 residues pruned to eliminate duplicates Z: 11 14.279 1.848 0.687 0.622 0.900 0.700 CA 1.434 8 residues pruned to eliminate duplicates Z: 9 7.457 1.838 0.305 0.709 0.875 0.625 CB 1.039 9 residues pruned to eliminate duplicates Z: 8 7.908 1.993 0.204 0.656 0.857 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 6 8.115 2.169 -0.100 0.753 1.000 0.800 CB 1.485 7 residues pruned to eliminate duplicates Z: 9 7.209 1.834 0.309 0.695 0.875 0.625 CB 1.015 9 residues pruned to eliminate duplicates Z: 8 9.506 1.847 0.405 0.713 0.857 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 7 14.432 2.004 0.552 0.758 1.000 0.500 CB 1.506 8 residues pruned to eliminate duplicates 97 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 16 D: 9 E: 6 F: 14 G: 31 H: 7 CC for partial structure against native data = 16.96 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.495, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.581, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1117 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 18.966 2.041 0.259 0.853 1.000 0.737 CB 1.251 B: 18 13.317 1.975 0.369 0.759 0.882 0.706 CB 1.075 18 residues pruned to eliminate duplicates C: 19 16.817 2.077 0.269 0.859 1.000 0.833 CB 1.107 19 residues pruned to eliminate duplicates D: 12 12.218 2.243 0.123 0.805 0.909 0.727 CB 1.233 12 residues pruned to eliminate duplicates E: 12 20.981 2.028 0.641 0.790 0.909 0.636 N 1.621 F: 19 17.044 2.068 0.438 0.847 1.000 0.611 CB 1.003 19 residues pruned to eliminate duplicates G: 9 12.111 1.952 0.437 0.616 0.875 0.625 CA 1.563 H: 7 7.921 1.923 0.172 0.784 1.000 0.833 CB 1.117 I: 11 10.546 1.824 0.458 0.588 0.900 0.500 CB 1.280 7 residues pruned to eliminate duplicates J: 7 7.713 1.609 0.731 0.693 0.833 0.667 C 1.137 7 residues pruned to eliminate duplicates K: 9 7.583 1.680 0.194 0.832 1.000 0.875 CB 1.004 L: 10 15.875 1.877 0.881 0.865 1.000 0.778 CB 1.098 M: 9 5.367 1.765 0.192 0.722 0.875 0.875 CB 0.844 N: 8 8.553 1.818 0.093 0.577 1.000 0.857 CB 1.510 7 residues pruned to eliminate duplicates O: 8 5.210 1.919 -0.108 0.655 1.000 0.571 CB 0.996 9 residues pruned to eliminate duplicates P: 20 16.864 2.002 0.306 0.841 1.000 0.737 CB 1.103 20 residues pruned to eliminate duplicates Q: 8 13.853 1.969 0.281 0.865 1.000 0.857 CB 1.521 8 residues pruned to eliminate duplicates R: 7 12.613 2.046 0.704 0.671 1.000 0.667 CB 1.262 S: 10 21.801 1.947 0.969 0.856 0.889 0.556 CA 1.573 9 residues pruned to eliminate duplicates T: 26 19.230 2.052 0.382 0.596 0.920 0.440 CB 1.345 33 residues pruned to eliminate duplicates U: 16 16.847 1.860 0.484 0.748 0.867 0.467 N 1.458 13 residues pruned to eliminate duplicates V: 7 7.000 2.047 0.159 0.673 1.000 0.667 CB 1.027 7 residues pruned to eliminate duplicates W: 6 3.438 1.810 0.481 0.357 0.600 0.600 CB 1.116 X: 6 9.890 2.060 0.230 0.709 1.000 0.600 CB 1.444 Y: 13 20.885 1.986 0.496 0.850 1.000 0.833 N 1.503 14 residues pruned to eliminate duplicates Z: 6 6.410 1.683 0.122 0.748 1.000 0.400 CB 1.216 6 residues pruned to eliminate duplicates Z: 7 8.320 1.815 0.699 0.577 0.833 0.500 CB 1.228 Z: 6 2.655 1.510 0.877 0.295 0.600 0.200 C 0.878 Z: 8 7.445 1.883 0.277 0.734 0.857 0.714 CB 1.107 8 residues pruned to eliminate duplicates Z: 11 13.743 1.958 0.468 0.748 0.800 0.500 CA 1.515 11 residues pruned to eliminate duplicates Z: 12 14.530 1.833 0.490 0.794 0.909 0.727 CB 1.363 10 residues pruned to eliminate duplicates Z: 6 12.760 2.054 0.631 0.761 1.000 0.800 CB 1.351 7 residues pruned to eliminate duplicates Z: 6 4.136 1.863 -0.069 0.849 1.000 0.800 CB 0.790 Z: 9 13.628 1.779 0.795 0.598 0.875 0.625 N 1.571 9 residues pruned to eliminate duplicates Z: 8 2.884 1.594 0.043 0.503 0.714 0.571 N 0.915 Z: 6 3.699 1.896 0.276 0.651 0.800 0.600 CB 0.743 Z: 7 9.468 1.827 0.811 0.704 0.833 0.833 N 1.164 14 residues pruned to eliminate duplicates Z: 9 2.963 1.638 1.052 0.412 0.750 0.625 CB 0.455 Z: 9 11.871 1.735 0.466 0.821 0.875 0.625 N 1.427 9 residues pruned to eliminate duplicates Z: 6 4.522 1.924 0.090 0.792 0.800 0.800 CB 0.933 6 residues pruned to eliminate duplicates Z: 10 10.813 1.876 0.476 0.652 0.778 0.556 CA 1.453 10 residues pruned to eliminate duplicates Z: 15 13.485 2.034 0.472 0.754 0.929 0.714 CB 1.034 15 residues pruned to eliminate duplicates Z: 15 16.197 1.894 0.568 0.767 0.786 0.429 N 1.464 15 residues pruned to eliminate duplicates Z: 6 7.044 2.015 0.103 0.769 0.800 0.800 CB 1.396 6 residues pruned to eliminate duplicates Z: 6 2.102 0.988 0.613 0.541 0.800 0.400 O 0.708 Z: 8 7.184 1.712 0.191 0.753 0.857 0.429 CB 1.240 8 residues pruned to eliminate duplicates Z: 9 10.906 1.661 0.931 0.501 0.875 0.625 CB 1.372 Z: 6 2.046 1.180 0.248 0.419 1.000 1.000 C 0.677 Z: 8 4.324 1.694 0.368 0.575 0.714 0.571 CB 0.918 7 residues pruned to eliminate duplicates Z: 7 17.712 2.242 0.398 0.842 1.000 0.833 CB 1.719 7 residues pruned to eliminate duplicates Z: 18 17.982 2.056 0.493 0.901 1.000 0.824 CB 1.014 18 residues pruned to eliminate duplicates Z: 11 6.181 1.860 0.187 0.613 0.900 0.700 CB 0.884 11 residues pruned to eliminate duplicates Z: 6 3.731 1.427 1.037 0.481 0.800 0.800 N 0.732 Z: 10 8.397 1.646 0.477 0.583 0.889 0.556 CB 1.195 10 residues pruned to eliminate duplicates Z: 14 23.521 2.028 0.681 0.813 0.923 0.538 N 1.580 14 residues pruned to eliminate duplicates Z: 7 2.320 1.483 0.547 0.271 0.833 0.333 CB 0.642 Z: 8 2.535 1.618 0.496 0.282 0.429 0.286 CA 1.181 Z: 18 5.683 1.710 0.209 0.242 0.706 0.412 CB 1.272 9 residues pruned to eliminate duplicates Z: 7 5.055 1.639 0.186 0.687 0.833 0.833 N 1.074 7 residues pruned to eliminate duplicates Z: 6 3.543 1.322 0.092 0.840 1.000 0.600 CB 0.819 Z: 13 2.141 1.426 0.630 0.283 0.750 0.417 CB 0.453 Z: 11 15.118 1.820 0.314 0.888 1.000 0.900 CB 1.441 12 residues pruned to eliminate duplicates Z: 9 15.683 2.102 0.411 0.720 1.000 0.750 N 1.532 9 residues pruned to eliminate duplicates Z: 8 5.700 1.610 0.197 0.634 0.857 0.857 CB 1.151 8 residues pruned to eliminate duplicates Z: 8 4.658 1.681 0.550 0.556 1.000 0.571 CB 0.640 9 residues pruned to eliminate duplicates Z: 7 3.059 1.398 0.354 0.327 0.667 0.667 C 1.197 Z: 6 7.173 1.474 0.563 0.813 1.000 0.600 N 1.061 Using tripeptides from previous cycle as seeds Z: 7 6.000 1.869 -0.083 0.798 1.000 1.000 CB 1.102 6 residues pruned to eliminate duplicates Z: 7 8.979 1.998 0.257 0.740 1.000 0.667 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 7.393 1.985 0.429 0.838 1.000 0.800 CB 0.872 7 residues pruned to eliminate duplicates Z: 6 8.042 1.962 0.202 0.821 1.000 0.800 CB 1.154 5 residues pruned to eliminate duplicates Z: 14 25.702 2.072 0.595 0.792 1.000 0.615 N 1.670 14 residues pruned to eliminate duplicates Z: 14 24.218 2.009 0.702 0.777 0.923 0.385 N 1.666 14 residues pruned to eliminate duplicates Z: 13 12.307 1.906 0.422 0.448 1.000 0.583 CB 1.382 13 residues pruned to eliminate duplicates Z: 8 12.287 1.972 0.440 0.567 1.000 0.571 CA 1.532 8 residues pruned to eliminate duplicates Z: 13 8.754 1.788 0.395 0.530 0.833 0.500 N 1.180 13 residues pruned to eliminate duplicates Z: 13 19.263 2.026 0.724 0.684 0.833 0.417 CB 1.614 13 residues pruned to eliminate duplicates Z: 14 22.445 2.084 0.582 0.688 1.000 0.385 N 1.589 14 residues pruned to eliminate duplicates Z: 16 16.292 1.969 0.507 0.625 0.867 0.600 CB 1.453 16 residues pruned to eliminate duplicates Z: 15 21.160 2.049 0.600 0.688 0.929 0.571 N 1.565 15 residues pruned to eliminate duplicates Z: 6 5.624 1.875 0.249 0.478 0.800 0.600 CA 1.373 6 residues pruned to eliminate duplicates Z: 14 14.725 2.000 0.622 0.594 0.769 0.462 N 1.496 14 residues pruned to eliminate duplicates Z: 7 7.312 2.014 0.462 0.377 0.833 0.500 N 1.387 7 residues pruned to eliminate duplicates Z: 10 7.028 1.956 0.626 0.243 0.778 0.333 N 1.275 10 residues pruned to eliminate duplicates Z: 9 8.794 2.000 0.621 0.461 0.750 0.500 N 1.331 9 residues pruned to eliminate duplicates Z: 7 5.256 1.917 0.171 0.544 0.667 0.500 CB 1.373 7 residues pruned to eliminate duplicates Z: 8 6.824 1.872 0.212 0.514 1.000 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 8 5.304 1.947 -0.052 0.385 0.857 0.571 CB 1.432 8 residues pruned to eliminate duplicates Z: 10 7.959 1.848 0.190 0.542 0.889 0.667 CB 1.302 10 residues pruned to eliminate duplicates Z: 8 7.235 1.975 -0.088 0.711 1.000 0.857 CB 1.254 8 residues pruned to eliminate duplicates Z: 12 6.270 1.790 0.207 0.462 0.818 0.545 CB 1.111 12 residues pruned to eliminate duplicates Z: 9 7.091 1.922 0.179 0.609 0.750 0.625 CB 1.330 9 residues pruned to eliminate duplicates Z: 8 8.159 1.987 0.629 0.560 0.857 0.571 CB 1.049 9 residues pruned to eliminate duplicates Z: 6 8.923 1.802 0.580 0.572 1.000 1.000 N 1.307 4 residues pruned to eliminate duplicates Z: 12 15.444 1.851 0.324 0.878 1.000 0.818 CB 1.379 11 residues pruned to eliminate duplicates Z: 12 14.129 1.818 0.378 0.838 1.000 0.727 CB 1.271 12 residues pruned to eliminate duplicates Z: 13 12.517 1.825 0.272 0.741 0.917 0.917 CA 1.368 12 residues pruned to eliminate duplicates Z: 13 19.722 1.813 0.537 0.917 1.000 0.917 CA 1.441 13 residues pruned to eliminate duplicates Z: 14 19.245 1.742 0.565 0.911 1.000 0.923 CB 1.388 14 residues pruned to eliminate duplicates Z: 8 10.524 1.825 1.116 0.510 0.857 0.714 CB 1.190 8 residues pruned to eliminate duplicates Z: 9 14.601 1.982 0.717 0.692 0.875 0.500 CA 1.454 9 residues pruned to eliminate duplicates Z: 10 11.184 1.784 0.672 0.742 0.778 0.333 N 1.295 10 residues pruned to eliminate duplicates Z: 9 16.073 1.997 1.008 0.736 0.875 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 10 14.876 1.984 0.767 0.678 0.778 0.444 CB 1.543 10 residues pruned to eliminate duplicates Z: 10 12.864 1.969 0.662 0.666 0.778 0.667 CA 1.445 10 residues pruned to eliminate duplicates Z: 9 21.299 2.034 0.926 0.853 1.000 0.500 CB 1.420 9 residues pruned to eliminate duplicates Z: 18 17.268 2.049 0.364 0.806 0.941 0.588 CB 1.220 18 residues pruned to eliminate duplicates Z: 15 13.706 2.047 0.556 0.598 0.857 0.571 CB 1.223 15 residues pruned to eliminate duplicates Z: 12 5.626 1.844 0.369 0.307 0.727 0.273 CB 1.145 12 residues pruned to eliminate duplicates Z: 17 18.625 2.113 0.370 0.734 0.875 0.500 CB 1.490 17 residues pruned to eliminate duplicates Z: 15 17.257 2.058 0.485 0.811 1.000 0.786 CB 1.151 15 residues pruned to eliminate duplicates Z: 21 17.945 1.992 0.482 0.813 0.950 0.600 CB 1.089 20 residues pruned to eliminate duplicates Z: 12 8.969 1.935 0.351 0.894 1.000 0.909 CB 0.742 12 residues pruned to eliminate duplicates Z: 11 7.518 2.054 0.180 0.495 0.700 0.400 CB 1.408 11 residues pruned to eliminate duplicates Z: 11 11.693 2.197 0.439 0.652 0.900 0.500 CB 1.128 11 residues pruned to eliminate duplicates Z: 9 14.247 2.239 0.367 0.853 0.875 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 11 12.242 2.054 0.464 0.687 0.900 0.700 CB 1.205 11 residues pruned to eliminate duplicates Z: 11 11.463 2.087 0.323 0.717 0.800 0.500 CB 1.349 11 residues pruned to eliminate duplicates Z: 24 20.782 2.012 0.500 0.747 0.870 0.522 CB 1.325 21 residues pruned to eliminate duplicates Z: 20 18.587 2.012 0.354 0.876 1.000 0.895 CB 1.138 20 residues pruned to eliminate duplicates Z: 16 17.477 1.991 0.470 0.793 0.933 0.600 CB 1.278 16 residues pruned to eliminate duplicates Z: 24 21.677 1.996 0.471 0.707 0.913 0.652 CB 1.396 23 residues pruned to eliminate duplicates Z: 18 18.704 2.026 0.483 0.867 1.000 0.765 CB 1.105 18 residues pruned to eliminate duplicates Z: 30 22.995 2.025 0.437 0.718 0.862 0.621 CB 1.398 31 residues pruned to eliminate duplicates Z: 20 16.170 2.020 0.384 0.851 0.947 0.789 CB 1.037 20 residues pruned to eliminate duplicates Z: 14 17.056 2.008 0.567 0.581 0.923 0.538 CB 1.507 13 residues pruned to eliminate duplicates Z: 6 4.514 1.534 0.724 0.426 0.800 0.800 CA 1.030 6 residues pruned to eliminate duplicates Z: 10 19.161 2.020 0.776 0.671 0.889 0.556 CA 1.711 10 residues pruned to eliminate duplicates Z: 12 15.360 1.928 0.640 0.574 0.909 0.545 CB 1.500 12 residues pruned to eliminate duplicates Z: 27 25.460 2.011 0.610 0.737 0.962 0.731 CB 1.297 27 residues pruned to eliminate duplicates Z: 8 8.313 1.911 0.277 0.671 0.857 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 8 5.452 1.862 0.017 0.531 0.857 0.571 CB 1.232 8 residues pruned to eliminate duplicates Z: 10 6.414 1.738 0.389 0.471 0.778 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 9 5.381 1.743 0.131 0.542 1.000 0.500 CB 0.925 9 residues pruned to eliminate duplicates Z: 7 8.868 2.035 0.316 0.721 0.667 0.500 CB 1.660 7 residues pruned to eliminate duplicates 83 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 14 E: 14 F: 31 CC for partial structure against native data = 11.40 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.502, Connect. = 0.611 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.649 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.626, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.703 for dens.mod. cycle 5 = 0.300, Contrast = 0.626, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.623, Connect. = 0.710 for dens.mod. cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.619, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.718 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1119 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 13.772 2.211 0.094 0.752 0.917 0.667 CB 1.433 B: 22 16.761 1.963 0.340 0.795 1.000 0.714 CB 1.074 13 residues pruned to eliminate duplicates C: 11 21.083 2.068 0.553 0.858 1.000 0.700 N 1.529 D: 14 19.842 1.927 0.719 0.800 0.923 0.692 N 1.385 11 residues pruned to eliminate duplicates E: 15 14.041 2.096 0.332 0.709 0.929 0.643 CB 1.197 15 residues pruned to eliminate duplicates F: 15 9.927 1.899 0.224 0.715 0.929 0.786 CB 1.012 15 residues pruned to eliminate duplicates G: 14 19.127 1.909 0.578 0.817 1.000 0.615 N 1.336 14 residues pruned to eliminate duplicates H: 6 9.350 1.910 0.112 0.821 1.000 1.000 CB 1.491 I: 12 13.703 2.075 0.498 0.659 0.909 0.727 CB 1.261 5 residues pruned to eliminate duplicates J: 6 2.798 1.611 -0.252 0.638 1.000 0.800 CB 0.913 6 residues pruned to eliminate duplicates K: 10 12.521 1.723 1.114 0.899 1.000 0.889 CB 0.819 L: 11 16.210 1.958 0.338 0.882 1.000 0.800 N 1.416 11 residues pruned to eliminate duplicates M: 8 13.729 1.899 0.588 0.808 0.857 0.571 CB 1.535 8 residues pruned to eliminate duplicates N: 8 8.030 1.938 0.084 0.846 1.000 0.857 CB 1.074 8 residues pruned to eliminate duplicates O: 7 5.406 1.356 0.405 0.774 0.833 0.500 C 1.091 7 residues pruned to eliminate duplicates P: 13 16.727 1.848 0.706 0.782 0.833 0.667 N 1.434 13 residues pruned to eliminate duplicates Q: 7 12.074 1.979 0.512 0.784 1.000 0.833 CB 1.284 8 residues pruned to eliminate duplicates R: 9 12.933 1.897 0.842 0.591 0.875 0.625 N 1.371 S: 12 8.321 1.725 0.526 0.454 0.818 0.727 CB 1.221 10 residues pruned to eliminate duplicates T: 11 15.002 1.767 0.606 0.826 1.000 0.900 CB 1.261 10 residues pruned to eliminate duplicates U: 6 8.542 1.802 0.043 0.834 1.000 0.800 N 1.524 6 residues pruned to eliminate duplicates V: 10 8.590 1.871 0.587 0.389 0.778 0.556 N 1.394 10 residues pruned to eliminate duplicates W: 15 16.384 1.807 0.399 0.781 0.929 0.714 CB 1.456 15 residues pruned to eliminate duplicates X: 12 17.522 2.081 0.598 0.651 0.909 0.818 CB 1.518 12 residues pruned to eliminate duplicates Y: 7 5.743 2.109 -0.128 0.649 1.000 0.667 CB 1.109 Z: 9 13.548 1.896 0.762 0.754 0.875 0.500 CB 1.307 9 residues pruned to eliminate duplicates Z: 10 6.750 1.655 0.122 0.614 0.889 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 21 15.937 1.912 0.055 0.917 1.000 0.900 CB 1.247 21 residues pruned to eliminate duplicates Z: 7 4.009 1.423 0.340 0.775 0.667 0.333 N 1.010 Z: 19 18.110 2.058 0.168 0.905 0.944 0.833 CB 1.338 19 residues pruned to eliminate duplicates Z: 8 8.110 1.796 0.379 0.679 1.000 0.857 CB 1.050 8 residues pruned to eliminate duplicates Z: 7 4.935 1.620 0.458 0.275 0.833 0.500 C 1.322 Z: 10 12.621 2.040 0.485 0.720 0.889 0.778 CB 1.280 10 residues pruned to eliminate duplicates Z: 9 4.441 1.541 0.701 0.329 0.625 0.250 N 1.156 Z: 10 4.698 1.557 0.513 0.637 0.667 0.222 CB 0.878 Z: 6 5.285 1.824 0.375 0.809 1.000 0.600 CB 0.720 Z: 8 2.453 1.288 0.322 0.464 0.714 0.429 N 0.791 Z: 9 8.393 1.914 0.450 0.486 1.000 0.750 CB 1.084 9 residues pruned to eliminate duplicates Z: 14 16.260 1.899 0.566 0.742 0.923 0.615 CB 1.323 14 residues pruned to eliminate duplicates Z: 7 8.746 1.732 1.046 0.538 0.667 0.333 N 1.456 7 residues pruned to eliminate duplicates Z: 10 7.641 1.840 0.302 0.542 0.778 0.222 CB 1.312 10 residues pruned to eliminate duplicates Z: 14 2.240 1.284 -0.021 0.296 0.769 0.385 N 0.807 8 1.748 1.391 0.092 0.437 0.857 0.571 CB 0.542 ? Z: 9 4.747 1.682 0.162 0.520 0.750 0.500 CB 1.122 10 residues pruned to eliminate duplicates Z: 8 3.601 1.715 0.240 0.532 0.714 0.571 CB 0.868 Z: 7 5.574 1.643 0.832 0.699 0.833 0.667 CB 0.757 Z: 7 4.872 1.968 0.091 0.612 1.000 0.833 CB 0.832 7 residues pruned to eliminate duplicates 6 1.717 1.102 1.056 0.124 0.800 0.600 N 0.679 ? Z: 6 4.406 1.642 0.329 0.670 0.800 0.800 CB 0.965 8 1.331 1.412 0.505 0.244 0.571 0.571 CB 0.557 ? Z: 25 14.711 1.961 0.496 0.592 0.875 0.500 CB 1.072 25 residues pruned to eliminate duplicates Z: 6 4.506 1.615 0.277 0.641 0.800 0.400 CB 1.070 Z: 7 2.667 1.414 0.574 0.248 0.833 0.667 CB 0.785 7 residues pruned to eliminate duplicates Z: 6 3.203 1.498 0.432 0.434 1.000 0.600 CB 0.714 7 1.655 1.440 0.430 0.449 0.833 0.500 CB 0.415 ? Using tripeptides from previous cycle as seeds Z: 8 8.356 1.746 0.073 0.845 1.000 0.714 CB 1.254 6 residues pruned to eliminate duplicates Z: 8 7.746 1.719 0.256 0.728 1.000 0.429 CB 1.104 8 residues pruned to eliminate duplicates Z: 6 6.058 1.845 0.178 0.745 0.800 0.600 CB 1.252 6 residues pruned to eliminate duplicates Z: 7 7.689 1.955 0.355 0.831 1.000 0.833 CB 0.891 7 residues pruned to eliminate duplicates Z: 8 7.470 1.626 0.448 0.860 1.000 0.714 CB 0.882 8 residues pruned to eliminate duplicates Z: 8 8.593 1.842 0.656 0.843 1.000 0.857 CB 0.793 7 residues pruned to eliminate duplicates Z: 8 5.005 1.595 0.231 0.667 0.857 0.571 CB 0.963 6 residues pruned to eliminate duplicates Z: 7 8.306 1.800 0.279 0.872 1.000 1.000 CB 1.073 Z: 6 7.536 1.991 0.049 0.747 1.000 1.000 N 1.294 6 residues pruned to eliminate duplicates Z: 7 3.675 1.534 0.327 0.551 0.833 0.667 N 0.842 5 residues pruned to eliminate duplicates Z: 7 7.750 1.819 0.507 0.791 1.000 0.500 CB 0.894 7 residues pruned to eliminate duplicates Z: 9 7.032 1.733 0.415 0.607 0.875 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 14 16.588 1.828 0.719 0.795 0.846 0.538 CB 1.336 14 residues pruned to eliminate duplicates Z: 8 10.108 1.935 0.495 0.508 0.857 0.286 N 1.528 8 residues pruned to eliminate duplicates Z: 11 11.186 1.928 0.325 0.589 0.900 0.600 CB 1.413 11 residues pruned to eliminate duplicates Z: 7 10.422 2.067 0.618 0.518 0.833 0.167 CB 1.500 7 residues pruned to eliminate duplicates Z: 10 11.918 1.984 0.503 0.551 0.889 0.556 CB 1.425 10 residues pruned to eliminate duplicates Z: 15 18.757 1.912 0.690 0.666 1.000 0.643 N 1.330 15 residues pruned to eliminate duplicates Z: 16 13.919 1.840 0.440 0.614 0.867 0.600 N 1.405 16 residues pruned to eliminate duplicates Z: 13 20.298 1.990 0.649 0.730 1.000 0.583 N 1.451 13 residues pruned to eliminate duplicates Z: 9 9.486 1.839 0.594 0.407 1.000 0.375 N 1.261 9 residues pruned to eliminate duplicates Z: 9 9.146 1.800 0.611 0.406 1.000 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 7 8.557 1.931 0.452 0.590 1.000 0.333 N 1.142 7 residues pruned to eliminate duplicates Z: 12 10.823 1.921 0.413 0.755 0.727 0.545 N 1.318 12 residues pruned to eliminate duplicates Z: 11 15.578 1.732 0.504 0.847 1.000 0.600 CB 1.405 10 residues pruned to eliminate duplicates Z: 11 10.837 1.666 0.130 0.882 1.000 0.800 CB 1.317 11 residues pruned to eliminate duplicates Z: 12 17.610 1.818 0.703 0.803 1.000 0.636 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 12.018 1.815 0.408 0.792 0.900 0.800 CB 1.279 11 residues pruned to eliminate duplicates Z: 7 3.754 1.676 0.905 0.328 0.667 0.500 CB 0.869 7 residues pruned to eliminate duplicates Z: 11 13.667 1.924 0.787 0.741 0.900 0.400 CB 1.126 11 residues pruned to eliminate duplicates Z: 7 12.086 2.133 0.501 0.738 1.000 0.333 CB 1.245 7 residues pruned to eliminate duplicates Z: 10 12.510 1.914 0.791 0.744 0.889 0.444 CB 1.101 10 residues pruned to eliminate duplicates Z: 9 13.749 1.951 1.024 0.672 0.875 0.750 CB 1.200 9 residues pruned to eliminate duplicates Z: 7 14.075 2.044 0.706 0.794 1.000 0.667 CB 1.274 7 residues pruned to eliminate duplicates Z: 10 14.831 1.894 0.943 0.771 0.889 0.667 CB 1.189 10 residues pruned to eliminate duplicates Z: 14 13.495 2.133 0.234 0.765 1.000 0.692 CB 1.124 14 residues pruned to eliminate duplicates Z: 14 16.680 2.038 0.769 0.565 0.846 0.615 N 1.423 14 residues pruned to eliminate duplicates Z: 13 17.448 2.241 0.405 0.658 0.917 0.583 CB 1.507 13 residues pruned to eliminate duplicates Z: 25 15.911 1.961 0.486 0.520 0.833 0.500 CB 1.311 25 residues pruned to eliminate duplicates Z: 13 19.984 2.216 0.592 0.773 1.000 0.583 CB 1.284 13 residues pruned to eliminate duplicates Z: 12 22.700 2.258 0.525 0.775 1.000 0.727 CB 1.559 12 residues pruned to eliminate duplicates Z: 12 16.885 2.133 0.301 0.790 1.000 0.909 CB 1.422 12 residues pruned to eliminate duplicates Z: 14 13.106 2.043 0.480 0.691 0.846 0.692 CB 1.192 14 residues pruned to eliminate duplicates Z: 27 19.292 2.063 0.465 0.603 0.808 0.654 CB 1.405 27 residues pruned to eliminate duplicates Z: 17 13.336 2.009 0.450 0.692 1.000 0.500 CB 0.960 17 residues pruned to eliminate duplicates Z: 12 9.554 2.040 0.538 0.746 1.000 0.818 CB 0.737 12 residues pruned to eliminate duplicates Z: 14 15.479 2.114 0.537 0.728 1.000 0.385 CB 1.076 14 residues pruned to eliminate duplicates Z: 28 18.316 2.098 0.277 0.676 0.926 0.593 CB 1.209 28 residues pruned to eliminate duplicates Z: 29 22.984 2.035 0.586 0.698 0.857 0.607 CB 1.310 29 residues pruned to eliminate duplicates Z: 26 19.467 2.017 0.334 0.705 0.920 0.480 CB 1.305 26 residues pruned to eliminate duplicates Z: 28 16.140 2.009 0.495 0.646 0.852 0.630 CB 1.059 28 residues pruned to eliminate duplicates Z: 30 21.415 2.032 0.551 0.707 0.897 0.621 CB 1.166 30 residues pruned to eliminate duplicates Z: 13 10.399 1.858 0.463 0.473 0.833 0.583 CB 1.363 13 residues pruned to eliminate duplicates Z: 14 11.954 1.964 0.727 0.509 0.769 0.615 CB 1.260 14 residues pruned to eliminate duplicates Z: 16 15.573 2.008 0.433 0.559 0.867 0.600 CB 1.521 12 residues pruned to eliminate duplicates Z: 10 7.481 1.802 0.098 0.581 0.889 0.556 N 1.312 10 residues pruned to eliminate duplicates Z: 11 14.250 2.147 0.648 0.624 0.800 0.700 CB 1.416 11 residues pruned to eliminate duplicates Z: 8 10.161 1.999 0.754 0.494 0.857 0.714 CB 1.285 8 residues pruned to eliminate duplicates Z: 7 9.781 1.976 1.004 0.634 0.833 0.667 CB 1.067 7 residues pruned to eliminate duplicates Z: 11 14.574 1.996 0.637 0.569 0.900 0.500 CB 1.465 11 residues pruned to eliminate duplicates Z: 13 12.721 1.797 0.555 0.588 0.833 0.667 CB 1.450 13 residues pruned to eliminate duplicates Z: 9 19.889 2.064 0.818 0.699 0.875 0.625 CB 1.787 13 residues pruned to eliminate duplicates 86 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 8 D: 7 E: 14 F: 13 G: 28 CC for partial structure against native data = 14.88 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.496, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.630, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1109 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 14.555 1.714 0.587 0.781 0.923 0.538 N 1.254 B: 13 13.051 1.832 0.524 0.857 0.917 0.833 CB 1.085 C: 16 16.911 1.994 0.593 0.611 0.867 0.533 CB 1.427 6 residues pruned to eliminate duplicates D: 11 15.467 1.893 0.768 0.855 0.800 0.600 CB 1.349 E: 12 13.132 1.946 0.594 0.843 0.909 0.909 CB 1.046 6 residues pruned to eliminate duplicates F: 8 8.700 1.882 0.056 0.698 1.000 0.714 CB 1.382 G: 6 3.885 1.847 -0.232 0.600 1.000 0.600 CB 1.114 6 residues pruned to eliminate duplicates H: 14 5.587 1.832 0.432 0.398 0.846 0.538 CB 0.777 I: 13 14.059 2.137 0.458 0.785 0.917 0.583 CB 1.106 25 residues pruned to eliminate duplicates J: 12 21.351 2.014 0.710 0.870 1.000 0.909 CB 1.364 11 residues pruned to eliminate duplicates K: 10 4.783 1.694 0.486 0.605 0.778 0.667 CB 0.737 L: 21 12.450 1.945 0.327 0.793 0.850 0.650 CB 0.982 21 residues pruned to eliminate duplicates M: 14 10.424 1.941 0.517 0.416 0.692 0.385 CB 1.548 14 residues pruned to eliminate duplicates N: 9 7.198 1.395 1.048 0.692 0.875 0.625 CA 0.854 10 residues pruned to eliminate duplicates O: 14 15.486 1.771 0.486 0.805 0.923 0.615 N 1.354 14 residues pruned to eliminate duplicates P: 13 7.524 1.904 0.179 0.540 0.833 0.583 CB 1.117 13 residues pruned to eliminate duplicates Q: 6 7.543 1.842 0.058 0.792 1.000 0.800 CB 1.340 6 residues pruned to eliminate duplicates R: 7 4.295 1.448 0.268 0.668 0.833 0.667 N 0.981 S: 15 11.782 1.859 0.235 0.821 0.786 0.500 N 1.322 15 residues pruned to eliminate duplicates T: 16 18.376 1.923 0.698 0.881 0.933 0.800 CB 1.128 16 residues pruned to eliminate duplicates U: 6 8.373 1.896 0.485 0.868 1.000 0.800 CB 0.972 V: 9 3.998 1.601 0.321 0.340 0.875 0.375 CB 0.909 W: 6 6.863 1.481 0.656 0.873 1.000 0.800 CB 0.911 X: 7 11.047 1.935 0.424 0.579 1.000 0.500 CB 1.518 Y: 7 16.926 2.170 0.519 0.880 1.000 1.000 CB 1.518 7 residues pruned to eliminate duplicates Z: 12 18.545 1.870 0.563 0.881 1.000 0.727 CB 1.385 12 residues pruned to eliminate duplicates Z: 13 19.390 1.947 0.716 0.709 0.917 0.500 CB 1.512 21 residues pruned to eliminate duplicates Z: 10 17.662 1.895 1.164 0.815 0.778 0.667 N 1.404 10 residues pruned to eliminate duplicates Z: 14 13.665 1.847 0.197 0.829 0.923 0.692 N 1.398 14 residues pruned to eliminate duplicates Z: 7 3.954 1.574 0.351 0.596 1.000 0.333 N 0.693 Z: 8 5.263 1.493 0.486 0.685 0.857 0.571 CB 0.883 Z: 10 3.836 1.277 0.462 0.851 0.889 0.667 O 0.570 Z: 9 7.492 1.691 0.415 0.864 1.000 0.750 CB 0.811 Z: 16 17.926 1.799 0.308 0.876 1.000 0.800 N 1.429 14 residues pruned to eliminate duplicates Z: 9 10.418 1.908 0.387 0.773 0.750 0.750 N 1.457 9 residues pruned to eliminate duplicates Z: 6 2.345 1.476 0.977 0.287 0.600 0.600 CA 0.761 Z: 11 18.823 1.898 0.889 0.831 0.900 0.600 CB 1.386 11 residues pruned to eliminate duplicates Z: 7 11.116 1.943 0.748 0.818 1.000 0.833 CB 1.014 7 residues pruned to eliminate duplicates Z: 9 4.651 1.781 0.146 0.335 0.625 0.500 O 1.544 9 residues pruned to eliminate duplicates Z: 9 3.805 1.533 0.115 0.331 0.875 0.375 N 1.083 Z: 11 6.629 1.592 0.849 0.421 0.900 0.600 N 0.859 21 residues pruned to eliminate duplicates Z: 6 2.658 1.329 1.010 0.335 0.600 0.600 N 0.889 Z: 10 12.126 1.907 0.226 0.776 1.000 0.444 CB 1.355 10 residues pruned to eliminate duplicates Z: 7 3.907 1.695 0.620 0.591 0.667 0.500 CB 0.798 Z: 7 4.199 1.786 -0.017 0.708 1.000 0.833 CB 0.808 7 residues pruned to eliminate duplicates Z: 9 8.738 1.733 0.478 0.531 0.875 0.375 CB 1.336 9 residues pruned to eliminate duplicates Z: 15 8.396 1.634 0.446 0.388 0.857 0.643 CB 1.247 15 residues pruned to eliminate duplicates 8 1.809 1.108 0.546 0.483 0.714 0.286 CB 0.569 ? Z: 10 3.144 1.366 0.723 0.263 0.667 0.333 CB 0.876 Z: 6 2.648 1.708 0.053 0.649 0.800 0.600 CB 0.716 Z: 7 2.453 1.601 -0.241 0.356 0.833 0.500 N 1.156 7 residues pruned to eliminate duplicates Z: 6 5.918 1.744 0.487 0.776 0.600 0.600 N 1.332 6 residues pruned to eliminate duplicates Z: 6 4.418 1.481 0.518 0.588 0.800 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 8 3.817 1.491 0.739 0.581 0.714 0.143 N 0.721 Z: 6 3.653 1.256 0.963 0.635 1.000 0.600 CB 0.584 Z: 7 4.666 1.677 0.091 0.596 0.833 0.333 CB 1.141 7 residues pruned to eliminate duplicates Z: 6 5.346 1.803 0.646 0.513 0.800 0.600 CB 0.994 Z: 15 15.606 1.761 0.609 0.823 0.857 0.786 N 1.297 15 residues pruned to eliminate duplicates Z: 12 19.823 1.997 0.660 0.852 1.000 0.727 CB 1.334 20 residues pruned to eliminate duplicates Z: 6 2.616 1.380 0.754 0.290 0.800 0.600 CB 0.765 6 1.646 1.070 0.127 0.451 0.800 0.400 O 0.803 ? Using tripeptides from previous cycle as seeds Z: 8 8.692 1.777 0.436 0.736 1.000 0.286 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 5.890 1.762 0.321 0.787 0.800 0.200 CB 1.099 6 residues pruned to eliminate duplicates Z: 6 4.175 1.950 0.086 0.436 0.800 0.600 CB 1.178 6 residues pruned to eliminate duplicates Z: 6 5.418 2.059 0.111 0.788 1.000 0.800 CB 0.822 6 residues pruned to eliminate duplicates Z: 7 4.084 1.994 0.296 0.673 0.833 0.667 CB 0.660 7 residues pruned to eliminate duplicates Z: 9 4.814 1.903 0.343 0.597 0.875 0.500 CB 0.694 9 residues pruned to eliminate duplicates Z: 9 4.145 1.819 0.426 0.717 0.875 0.625 CB 0.530 9 residues pruned to eliminate duplicates Z: 7 5.348 1.918 -0.051 0.648 0.833 0.667 CB 1.253 7 residues pruned to eliminate duplicates Z: 7 6.573 1.997 -0.060 0.719 0.833 0.833 CB 1.408 7 residues pruned to eliminate duplicates Z: 7 5.877 1.955 0.089 0.530 0.833 0.333 CB 1.313 7 residues pruned to eliminate duplicates Z: 7 5.634 1.798 0.310 0.507 0.833 0.667 CB 1.163 7 residues pruned to eliminate duplicates Z: 8 5.943 1.854 0.107 0.573 0.857 0.571 CB 1.190 8 residues pruned to eliminate duplicates Z: 6 8.278 2.025 0.211 0.789 1.000 0.600 CB 1.172 6 residues pruned to eliminate duplicates Z: 6 9.133 2.024 0.327 0.875 1.000 0.800 CB 1.106 6 residues pruned to eliminate duplicates Z: 11 6.577 1.758 0.234 0.518 1.000 0.400 CB 0.942 10 residues pruned to eliminate duplicates Z: 7 6.259 1.847 0.179 0.822 1.000 0.833 CB 0.888 7 residues pruned to eliminate duplicates Z: 8 7.543 1.770 0.417 0.591 0.857 0.429 CB 1.216 8 residues pruned to eliminate duplicates Z: 9 15.767 2.070 0.636 0.677 0.875 0.500 N 1.598 9 residues pruned to eliminate duplicates Z: 15 17.783 1.875 0.592 0.808 0.929 0.500 N 1.311 15 residues pruned to eliminate duplicates Z: 14 17.519 1.881 0.364 0.827 1.000 0.923 CB 1.428 14 residues pruned to eliminate duplicates Z: 8 12.748 2.081 0.541 0.635 0.857 0.714 N 1.544 8 residues pruned to eliminate duplicates Z: 9 12.138 2.064 0.360 0.579 0.875 0.500 CA 1.620 9 residues pruned to eliminate duplicates Z: 16 17.956 1.927 0.512 0.619 0.867 0.533 N 1.640 16 residues pruned to eliminate duplicates Z: 15 15.660 1.859 0.564 0.812 0.857 0.714 N 1.281 15 residues pruned to eliminate duplicates Z: 14 21.537 2.042 0.520 0.768 1.000 0.538 N 1.517 14 residues pruned to eliminate duplicates Z: 13 22.396 2.061 0.535 0.798 1.000 0.583 N 1.574 13 residues pruned to eliminate duplicates Z: 14 9.000 1.823 0.678 0.360 0.846 0.462 N 1.122 13 residues pruned to eliminate duplicates Z: 8 4.446 1.531 0.370 0.714 0.714 0.429 N 0.924 8 residues pruned to eliminate duplicates Z: 11 10.335 1.977 0.703 0.415 0.800 0.400 N 1.326 11 residues pruned to eliminate duplicates Z: 10 8.964 1.691 0.773 0.574 0.889 0.556 N 1.044 10 residues pruned to eliminate duplicates Z: 13 12.396 1.858 0.425 0.743 0.833 0.667 CB 1.305 13 residues pruned to eliminate duplicates Z: 14 15.529 1.833 0.747 0.642 0.923 0.692 CB 1.277 14 residues pruned to eliminate duplicates Z: 14 16.454 1.890 0.658 0.659 0.923 0.538 CA 1.361 14 residues pruned to eliminate duplicates Z: 10 20.498 2.005 0.742 0.823 1.000 0.778 CB 1.478 10 residues pruned to eliminate duplicates Z: 11 17.123 1.873 0.875 0.805 0.800 0.800 CA 1.477 10 residues pruned to eliminate duplicates Z: 10 19.604 1.907 1.110 0.881 0.889 0.889 N 1.323 10 residues pruned to eliminate duplicates Z: 9 17.304 2.097 1.045 0.670 0.875 0.750 N 1.393 11 residues pruned to eliminate duplicates Z: 12 14.646 1.824 1.089 0.864 0.818 0.545 CB 1.039 11 residues pruned to eliminate duplicates Z: 12 18.440 1.762 0.981 0.896 1.000 0.545 CB 1.141 11 residues pruned to eliminate duplicates Z: 10 18.372 1.811 1.108 0.869 0.889 0.667 N 1.319 10 residues pruned to eliminate duplicates Z: 15 16.847 2.136 0.689 0.636 0.857 0.429 CB 1.282 15 residues pruned to eliminate duplicates Z: 9 13.329 1.969 0.353 0.691 1.000 0.750 CB 1.485 9 residues pruned to eliminate duplicates Z: 13 18.723 2.019 0.489 0.866 1.000 0.750 CB 1.316 12 residues pruned to eliminate duplicates Z: 12 13.629 2.056 0.423 0.764 0.909 0.636 CB 1.223 13 residues pruned to eliminate duplicates Z: 14 21.009 2.210 0.542 0.810 1.000 0.769 CB 1.306 14 residues pruned to eliminate duplicates Z: 7 18.612 2.207 0.600 0.867 1.000 0.833 CB 1.574 7 residues pruned to eliminate duplicates Z: 14 17.277 2.104 0.637 0.668 0.923 0.538 CB 1.290 14 residues pruned to eliminate duplicates Z: 27 21.566 2.106 0.501 0.688 0.846 0.538 CB 1.331 26 residues pruned to eliminate duplicates Z: 20 16.779 1.977 0.480 0.818 0.947 0.579 CB 1.054 20 residues pruned to eliminate duplicates Z: 13 11.622 2.004 0.423 0.725 0.833 0.500 CB 1.153 13 residues pruned to eliminate duplicates Z: 11 15.972 2.086 0.774 0.743 1.000 0.600 CB 1.098 11 residues pruned to eliminate duplicates Z: 22 14.815 1.984 0.415 0.709 0.952 0.571 CB 1.000 22 residues pruned to eliminate duplicates Z: 13 20.105 2.099 0.681 0.853 1.000 0.333 CB 1.216 13 residues pruned to eliminate duplicates Z: 13 8.960 2.025 0.200 0.545 0.917 0.583 CB 1.111 13 residues pruned to eliminate duplicates Z: 15 19.745 2.033 0.431 0.607 0.929 0.500 CB 1.765 16 residues pruned to eliminate duplicates Z: 16 18.490 1.963 0.550 0.856 0.933 0.733 CB 1.239 16 residues pruned to eliminate duplicates Z: 11 6.920 1.813 0.377 0.419 0.800 0.400 CB 1.193 11 residues pruned to eliminate duplicates Z: 13 17.619 2.109 0.680 0.612 0.833 0.583 CB 1.549 13 residues pruned to eliminate duplicates Z: 17 16.258 1.895 0.443 0.598 0.875 0.562 CB 1.547 17 residues pruned to eliminate duplicates Z: 17 15.076 1.943 0.482 0.516 0.875 0.688 CB 1.472 17 residues pruned to eliminate duplicates Z: 15 16.918 1.986 0.627 0.669 0.786 0.429 CB 1.523 15 residues pruned to eliminate duplicates Z: 14 13.742 2.059 0.383 0.559 0.846 0.462 CB 1.493 14 residues pruned to eliminate duplicates Z: 11 13.860 1.810 0.685 0.559 0.900 0.200 N 1.507 11 residues pruned to eliminate duplicates Z: 16 16.030 2.025 0.632 0.571 0.800 0.533 CB 1.462 16 residues pruned to eliminate duplicates Z: 13 14.001 1.759 0.719 0.517 0.917 0.583 CB 1.433 13 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 8 E: 7 F: 13 G: 48 CC for partial structure against native data = 16.02 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.497, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.627, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.627, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1110 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.247 1.627 0.642 0.655 0.875 0.375 CA 1.211 B: 12 23.457 1.945 0.707 0.864 1.000 0.636 CA 1.562 C: 22 17.090 2.041 0.341 0.615 0.762 0.476 CB 1.604 9 residues pruned to eliminate duplicates D: 16 22.746 1.963 0.456 0.835 1.000 0.533 N 1.539 11 residues pruned to eliminate duplicates E: 17 13.818 1.902 0.325 0.527 0.875 0.562 CA 1.526 10 residues pruned to eliminate duplicates F: 11 18.870 1.908 0.796 0.827 1.000 0.700 CB 1.312 11 residues pruned to eliminate duplicates G: 6 5.084 1.778 -0.074 0.827 0.800 0.800 CB 1.301 H: 12 28.264 1.868 1.032 0.928 1.000 0.909 CA 1.572 11 residues pruned to eliminate duplicates I: 11 22.067 1.954 0.863 0.871 0.900 0.800 CB 1.553 11 residues pruned to eliminate duplicates J: 8 4.723 1.618 0.075 0.673 0.857 0.714 CB 1.021 K: 14 18.671 2.108 0.368 0.713 0.923 0.538 CB 1.603 L: 13 18.939 2.122 0.460 0.742 0.917 0.667 CB 1.549 13 residues pruned to eliminate duplicates M: 13 14.822 1.952 0.451 0.583 0.917 0.583 CA 1.522 13 residues pruned to eliminate duplicates N: 10 14.486 1.902 0.547 0.907 0.889 0.889 N 1.313 10 residues pruned to eliminate duplicates O: 8 3.441 1.686 0.064 0.722 0.714 0.714 CB 0.831 P: 17 21.853 1.881 0.421 0.858 1.000 0.812 CA 1.505 17 residues pruned to eliminate duplicates Q: 11 18.229 2.173 0.382 0.864 1.000 0.800 CB 1.408 11 residues pruned to eliminate duplicates R: 13 15.272 2.051 0.577 0.843 0.917 0.667 CB 1.107 13 residues pruned to eliminate duplicates S: 16 21.548 1.984 0.445 0.846 0.933 0.733 N 1.545 16 residues pruned to eliminate duplicates T: 14 17.199 2.070 0.439 0.856 1.000 0.769 CB 1.180 14 residues pruned to eliminate duplicates U: 9 4.978 1.726 0.571 0.315 0.625 0.375 CB 1.275 V: 10 3.069 1.860 0.279 0.309 0.778 0.333 CB 0.684 10 residues pruned to eliminate duplicates W: 8 15.674 1.892 0.872 0.846 0.857 0.571 CA 1.450 8 residues pruned to eliminate duplicates X: 7 6.217 1.986 -0.078 0.612 0.833 0.833 CB 1.495 Y: 7 7.974 1.642 0.630 0.709 1.000 0.833 CB 1.006 Z: 9 11.135 1.707 0.667 0.796 0.875 0.625 N 1.220 9 residues pruned to eliminate duplicates Z: 12 10.925 1.915 0.410 0.540 0.818 0.636 CB 1.434 12 residues pruned to eliminate duplicates Z: 17 13.317 1.997 0.257 0.812 0.938 0.750 CB 1.078 17 residues pruned to eliminate duplicates Z: 9 3.512 1.648 0.201 0.695 0.875 0.875 CB 0.600 Z: 16 22.496 1.902 0.602 0.838 1.000 0.867 N 1.425 16 residues pruned to eliminate duplicates Z: 9 3.701 1.449 0.495 0.365 0.750 0.375 CB 0.931 Z: 10 10.729 1.476 0.686 0.734 1.000 0.667 CB 1.165 10 residues pruned to eliminate duplicates Z: 12 18.121 1.866 1.035 0.859 0.818 0.727 CB 1.294 12 residues pruned to eliminate duplicates Z: 6 2.472 1.215 0.677 0.514 0.600 0.600 O 0.891 Z: 9 8.185 1.946 0.213 0.610 0.750 0.750 O 1.472 9 residues pruned to eliminate duplicates Z: 14 11.289 1.979 0.242 0.457 0.846 0.308 CB 1.574 14 residues pruned to eliminate duplicates Z: 6 8.705 1.787 0.333 0.814 1.000 1.000 CB 1.243 6 residues pruned to eliminate duplicates Z: 10 7.536 1.854 0.099 0.431 1.000 0.444 CB 1.324 10 residues pruned to eliminate duplicates Z: 6 3.118 1.689 0.524 0.342 0.600 0.200 N 1.073 Z: 7 3.874 1.350 0.313 0.402 1.000 0.833 N 0.989 Z: 7 4.876 1.773 0.238 0.861 0.833 0.667 CB 0.800 5 residues pruned to eliminate duplicates Z: 17 25.686 1.902 0.584 0.822 1.000 0.625 CB 1.612 26 residues pruned to eliminate duplicates Z: 6 9.730 1.851 0.627 0.874 1.000 1.000 CB 1.052 7 residues pruned to eliminate duplicates Z: 10 5.641 1.603 0.390 0.634 0.778 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 14 15.309 1.993 0.403 0.581 0.923 0.538 CA 1.521 16 residues pruned to eliminate duplicates Z: 6 12.400 1.960 0.575 0.840 1.000 0.800 CB 1.341 6 residues pruned to eliminate duplicates Z: 7 2.854 1.488 0.482 0.445 0.833 0.667 CB 0.671 Z: 7 2.145 1.458 0.153 0.446 0.667 0.667 CB 0.826 Z: 9 16.529 1.979 0.627 0.704 0.875 0.625 N 1.723 9 residues pruned to eliminate duplicates Z: 14 14.083 1.792 0.608 0.629 1.000 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 7 2.472 1.553 0.530 0.401 0.500 0.500 CB 0.942 Z: 8 3.555 1.611 0.612 0.209 0.571 0.429 N 1.278 Z: 6 3.866 1.560 0.828 0.464 0.600 0.400 N 1.048 7 1.910 1.341 0.541 0.244 0.667 0.500 C 0.760 ? Z: 6 3.467 1.643 0.711 0.333 0.600 0.400 N 1.103 6 residues pruned to eliminate duplicates Z: 15 21.214 1.897 0.863 0.806 0.929 0.643 N 1.323 15 residues pruned to eliminate duplicates Z: 7 4.788 1.407 0.443 0.568 1.000 0.667 CB 0.902 6 residues pruned to eliminate duplicates Z: 17 10.912 1.735 0.800 0.349 0.750 0.438 N 1.371 17 residues pruned to eliminate duplicates Z: 7 4.574 1.539 0.507 0.321 0.833 0.333 N 1.177 Z: 7 4.690 1.508 0.779 0.637 0.833 0.667 N 0.753 Z: 9 3.543 1.311 0.125 0.494 0.750 0.500 CB 1.140 Z: 10 9.641 1.919 0.351 0.458 0.889 0.667 N 1.457 10 residues pruned to eliminate duplicates Z: 6 9.121 1.325 1.121 0.861 1.000 1.000 O 1.066 Z: 10 13.479 2.106 0.490 0.463 0.889 0.444 N 1.671 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.619 1.798 0.175 0.437 0.857 0.429 CB 1.252 6 residues pruned to eliminate duplicates Z: 7 6.761 1.553 0.421 0.430 1.000 0.833 N 1.345 6 residues pruned to eliminate duplicates Z: 6 3.530 1.584 0.345 0.433 0.600 0.000 O 1.323 6 residues pruned to eliminate duplicates Z: 6 5.026 1.689 0.709 0.339 0.800 0.600 N 1.161 6 residues pruned to eliminate duplicates Z: 9 8.824 1.752 0.476 0.656 1.000 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 7 5.448 1.739 0.126 0.807 1.000 0.500 CB 0.869 7 residues pruned to eliminate duplicates Z: 8 3.812 1.740 0.390 0.604 0.857 0.714 CB 0.630 8 residues pruned to eliminate duplicates Z: 11 5.485 1.589 0.510 0.585 0.800 0.500 CB 0.833 11 residues pruned to eliminate duplicates Z: 13 6.470 1.668 0.587 0.496 0.833 0.417 CB 0.851 13 residues pruned to eliminate duplicates Z: 6 7.946 1.828 0.178 0.619 1.000 0.600 CB 1.474 3 residues pruned to eliminate duplicates Z: 7 9.016 1.958 0.205 0.640 1.000 0.667 CB 1.369 7 residues pruned to eliminate duplicates Z: 8 10.897 1.916 0.270 0.691 1.000 0.857 CB 1.422 8 residues pruned to eliminate duplicates Z: 8 5.019 1.811 0.333 0.448 0.571 0.571 CB 1.449 8 residues pruned to eliminate duplicates Z: 7 7.850 1.842 0.200 0.654 0.833 0.500 CA 1.508 7 residues pruned to eliminate duplicates Z: 9 12.491 1.821 0.377 0.736 1.000 0.750 O 1.425 9 residues pruned to eliminate duplicates Z: 6 6.288 1.991 0.099 0.827 1.000 1.000 CB 0.969 Z: 6 4.561 1.993 -0.060 0.759 1.000 0.600 CB 0.864 6 residues pruned to eliminate duplicates Z: 13 22.494 1.971 0.609 0.769 1.000 0.667 CB 1.614 12 residues pruned to eliminate duplicates Z: 10 24.447 2.105 0.717 0.807 1.000 0.444 N 1.725 11 residues pruned to eliminate duplicates Z: 10 20.693 1.962 1.076 0.808 0.778 0.667 CA 1.665 10 residues pruned to eliminate duplicates Z: 14 20.997 1.918 0.724 0.720 1.000 0.538 CA 1.443 14 residues pruned to eliminate duplicates Z: 9 14.949 2.098 0.935 0.645 0.750 0.750 CB 1.516 9 residues pruned to eliminate duplicates Z: 11 11.931 1.854 0.848 0.576 0.800 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 17 11.540 1.833 0.773 0.426 0.688 0.500 CB 1.395 17 residues pruned to eliminate duplicates Z: 10 15.592 1.917 0.971 0.854 0.778 0.778 CB 1.306 10 residues pruned to eliminate duplicates Z: 12 17.333 1.838 0.952 0.613 1.000 0.636 N 1.309 12 residues pruned to eliminate duplicates Z: 10 17.569 1.972 1.003 0.821 0.778 0.444 CB 1.443 10 residues pruned to eliminate duplicates Z: 9 14.812 1.987 1.075 0.791 0.875 0.750 N 1.125 9 residues pruned to eliminate duplicates Z: 6 3.168 2.285 -0.016 0.529 0.600 0.200 CB 1.021 6 residues pruned to eliminate duplicates Z: 13 18.138 2.214 0.284 0.794 1.000 0.667 CB 1.424 13 residues pruned to eliminate duplicates Z: 13 15.586 2.103 0.418 0.635 0.917 0.583 CB 1.450 13 residues pruned to eliminate duplicates Z: 13 15.461 2.119 0.356 0.663 0.917 0.583 CB 1.456 13 residues pruned to eliminate duplicates Z: 15 15.578 2.105 0.273 0.686 0.929 0.714 CB 1.411 15 residues pruned to eliminate duplicates Z: 13 12.270 2.092 0.683 0.473 0.833 0.500 CB 1.241 13 residues pruned to eliminate duplicates Z: 10 17.424 2.244 0.684 0.654 0.889 0.667 CB 1.499 10 residues pruned to eliminate duplicates Z: 11 10.991 2.006 0.569 0.732 0.900 0.700 CB 0.996 11 residues pruned to eliminate duplicates Z: 10 14.757 2.151 0.579 0.647 0.889 0.667 N 1.421 9 residues pruned to eliminate duplicates Z: 15 14.068 2.035 0.381 0.853 0.929 0.857 CB 1.065 15 residues pruned to eliminate duplicates Z: 10 16.242 2.116 0.680 0.672 0.778 0.556 N 1.671 10 residues pruned to eliminate duplicates Z: 11 10.450 2.066 0.308 0.727 0.900 0.800 CB 1.107 11 residues pruned to eliminate duplicates Z: 10 21.835 2.142 0.938 0.802 1.000 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 6 5.807 1.985 0.361 0.806 0.800 0.600 CB 0.920 5 residues pruned to eliminate duplicates Z: 7 6.333 1.495 0.898 0.789 0.833 0.500 CB 0.848 Z: 15 17.535 2.059 0.444 0.527 0.929 0.500 CB 1.653 21 residues pruned to eliminate duplicates Z: 7 6.635 1.694 0.062 0.792 1.000 0.667 N 1.165 7 residues pruned to eliminate duplicates Z: 18 15.548 1.872 0.477 0.651 0.941 0.706 CB 1.259 18 residues pruned to eliminate duplicates Z: 16 14.236 1.991 0.350 0.552 0.933 0.733 CB 1.393 16 residues pruned to eliminate duplicates Z: 15 15.532 2.011 0.430 0.612 0.857 0.714 CB 1.515 15 residues pruned to eliminate duplicates Z: 23 22.132 2.004 0.739 0.687 0.909 0.682 CB 1.254 25 residues pruned to eliminate duplicates Z: 6 7.518 1.772 0.467 0.461 1.000 1.000 CB 1.345 6 residues pruned to eliminate duplicates Z: 12 12.299 1.816 0.506 0.588 0.818 0.545 N 1.523 12 residues pruned to eliminate duplicates Z: 26 14.978 1.990 0.357 0.594 0.840 0.440 CB 1.208 26 residues pruned to eliminate duplicates Z: 16 15.589 1.911 0.401 0.633 0.933 0.600 CB 1.421 16 residues pruned to eliminate duplicates Z: 11 13.527 1.955 0.506 0.525 0.900 0.500 N 1.575 11 residues pruned to eliminate duplicates Z: 11 9.566 1.933 0.604 0.337 0.800 0.400 CB 1.457 11 residues pruned to eliminate duplicates Z: 11 8.323 1.897 0.342 0.563 0.800 0.600 N 1.216 11 residues pruned to eliminate duplicates Z: 13 14.407 1.908 0.699 0.696 0.667 0.417 N 1.609 13 residues pruned to eliminate duplicates Z: 20 15.854 1.915 0.607 0.446 0.895 0.474 CB 1.395 20 residues pruned to eliminate duplicates Z: 13 15.803 1.972 0.644 0.650 0.917 0.500 N 1.335 13 residues pruned to eliminate duplicates Z: 11 8.040 1.879 0.569 0.527 0.700 0.500 N 1.200 11 residues pruned to eliminate duplicates Z: 11 12.244 1.888 0.644 0.558 0.800 0.600 N 1.474 11 residues pruned to eliminate duplicates Z: 27 17.527 1.994 0.432 0.496 0.846 0.538 CB 1.428 27 residues pruned to eliminate duplicates Z: 13 21.997 2.023 0.649 0.690 1.000 0.667 N 1.600 13 residues pruned to eliminate duplicates Z: 14 19.281 1.954 0.490 0.666 1.000 0.615 N 1.576 14 residues pruned to eliminate duplicates Z: 39 26.192 1.988 0.522 0.615 0.868 0.500 CB 1.450 42 residues pruned to eliminate duplicates Z: 16 22.431 1.921 0.466 0.824 1.000 0.533 CB 1.553 13 residues pruned to eliminate duplicates Z: 17 20.668 1.891 0.318 0.839 1.000 0.812 CA 1.549 17 residues pruned to eliminate duplicates Z: 11 11.378 1.998 0.447 0.584 0.800 0.500 CB 1.436 11 residues pruned to eliminate duplicates Z: 17 7.952 1.659 0.666 0.376 0.688 0.500 N 1.195 17 residues pruned to eliminate duplicates Z: 11 8.262 1.695 0.954 0.565 0.800 0.500 N 0.926 11 residues pruned to eliminate duplicates Z: 13 10.829 1.866 0.905 0.509 0.750 0.667 N 1.162 13 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 9 E: 9 F: 6 G: 13 H: 46 CC for partial structure against native data = 16.59 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.491, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.570, Connect. = 0.652 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.718 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1072 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 18.097 1.885 0.328 0.838 1.000 0.923 CA 1.499 B: 9 6.332 1.772 -0.041 0.688 0.750 0.500 CB 1.479 C: 6 7.381 1.982 0.403 0.666 0.800 0.600 CB 1.273 D: 12 16.296 1.966 0.359 0.780 0.909 0.636 CB 1.580 11 residues pruned to eliminate duplicates E: 23 17.810 2.005 0.374 0.707 0.818 0.636 CB 1.397 F: 12 22.571 1.979 0.533 0.894 1.000 0.909 CB 1.609 G: 15 9.988 1.814 0.380 0.471 0.786 0.429 CB 1.397 14 residues pruned to eliminate duplicates H: 7 6.869 1.659 0.062 0.690 1.000 0.500 CB 1.337 7 residues pruned to eliminate duplicates I: 6 4.530 1.722 0.233 0.612 0.800 0.600 CB 1.073 J: 11 13.406 1.751 0.743 0.723 0.900 0.900 CB 1.263 K: 14 14.410 2.036 0.229 0.644 0.923 0.692 CB 1.512 14 residues pruned to eliminate duplicates L: 6 3.645 1.496 0.104 0.485 1.000 0.400 CB 1.002 M: 12 12.755 1.907 0.523 0.808 0.727 0.455 N 1.392 12 residues pruned to eliminate duplicates N: 10 14.050 1.765 0.826 0.797 1.000 0.778 CB 1.120 9 residues pruned to eliminate duplicates O: 12 13.102 2.092 0.255 0.484 0.909 0.636 CB 1.682 12 residues pruned to eliminate duplicates P: 14 8.667 1.991 0.168 0.477 0.846 0.615 CB 1.250 14 residues pruned to eliminate duplicates Q: 9 9.093 1.936 0.602 0.853 1.000 0.750 CB 0.766 9 residues pruned to eliminate duplicates R: 16 20.912 1.847 0.735 0.810 0.867 0.533 CB 1.484 15 residues pruned to eliminate duplicates S: 15 11.092 2.010 0.407 0.697 0.929 0.714 CB 0.943 10 residues pruned to eliminate duplicates T: 12 11.513 1.907 0.318 0.707 0.909 0.818 N 1.259 12 residues pruned to eliminate duplicates U: 10 11.155 1.951 0.447 0.652 0.778 0.778 N 1.470 9 residues pruned to eliminate duplicates V: 15 11.685 1.979 0.171 0.619 0.857 0.643 CB 1.405 15 residues pruned to eliminate duplicates 7 1.810 1.604 0.163 0.083 0.667 0.333 CB 1.019 ? W: 7 13.903 1.868 0.652 0.878 1.000 0.833 CB 1.335 6 residues pruned to eliminate duplicates X: 7 3.801 1.636 1.077 0.732 1.000 0.833 CB 0.370 Y: 9 9.775 1.695 0.503 0.784 1.000 0.625 CB 1.057 9 residues pruned to eliminate duplicates Z: 16 9.740 1.798 0.472 0.448 0.800 0.467 CB 1.253 16 residues pruned to eliminate duplicates Z: 7 3.293 1.570 0.504 0.442 0.667 0.333 N 0.906 Z: 6 4.432 1.526 0.437 0.842 1.000 1.000 CB 0.674 Z: 7 2.894 1.509 1.030 0.404 0.667 0.333 CB 0.640 Z: 6 2.966 1.433 0.549 0.293 0.800 0.600 N 0.941 Z: 9 13.170 1.980 0.368 0.862 0.875 0.750 CB 1.442 9 residues pruned to eliminate duplicates Z: 8 14.864 2.013 0.672 0.576 1.000 0.429 N 1.551 Z: 7 2.859 1.450 -0.029 0.468 0.833 0.500 C 1.028 Z: 11 7.081 1.742 0.435 0.522 0.700 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 13 11.651 1.919 0.934 0.581 0.750 0.583 CB 1.118 13 residues pruned to eliminate duplicates Z: 9 8.373 1.834 0.313 0.647 0.750 0.500 CB 1.429 16 residues pruned to eliminate duplicates Z: 8 3.622 1.551 0.283 0.332 0.857 0.571 N 0.965 Z: 7 3.500 1.616 0.199 0.698 0.667 0.500 CA 0.924 7 residues pruned to eliminate duplicates 6 1.622 1.299 0.594 0.296 0.600 0.400 O 0.734 ? Z: 9 16.533 1.970 0.679 0.803 0.875 0.375 CB 1.551 9 residues pruned to eliminate duplicates Z: 10 5.589 1.865 0.142 0.618 0.889 0.444 CB 0.881 Z: 10 8.943 2.004 0.044 0.395 1.000 0.222 CB 1.593 10 residues pruned to eliminate duplicates Z: 9 9.131 1.824 1.126 0.726 0.875 0.500 CB 0.776 9 residues pruned to eliminate duplicates Z: 6 3.529 1.714 0.561 0.808 1.000 0.600 CB 0.451 6 residues pruned to eliminate duplicates Z: 9 6.639 1.545 0.508 0.852 1.000 0.750 CB 0.745 Z: 6 2.406 1.518 0.122 0.684 0.800 0.600 N 0.667 6 residues pruned to eliminate duplicates Z: 6 8.078 1.647 0.423 0.818 1.000 1.000 N 1.169 6 residues pruned to eliminate duplicates Z: 8 5.767 1.760 0.099 0.671 0.857 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 14 14.557 1.986 0.539 0.611 0.846 0.692 CB 1.404 15 residues pruned to eliminate duplicates Z: 6 4.456 1.443 0.392 0.818 1.000 1.000 CB 0.753 Z: 8 4.592 1.486 0.458 0.511 0.857 0.714 N 0.925 8 residues pruned to eliminate duplicates 6 1.830 1.172 0.692 0.417 0.600 0.400 N 0.750 ? Z: 6 3.492 1.530 0.207 0.461 1.000 0.600 CB 0.880 4 residues pruned to eliminate duplicates Z: 7 9.676 1.787 0.835 0.708 0.833 0.500 N 1.197 7 residues pruned to eliminate duplicates Z: 6 2.197 1.365 0.501 0.316 0.600 0.400 CA 0.980 Z: 7 6.674 1.649 0.069 0.860 1.000 0.833 N 1.138 7 residues pruned to eliminate duplicates Z: 12 4.210 1.642 0.211 0.414 0.909 0.545 CB 0.769 8 residues pruned to eliminate duplicates 7 1.568 1.081 0.282 0.228 1.000 0.833 N 0.635 ? Z: 6 3.377 1.439 0.386 0.778 0.800 0.800 CB 0.740 6 residues pruned to eliminate duplicates Z: 8 3.632 1.419 0.465 0.270 0.857 0.571 N 1.000 Using tripeptides from previous cycle as seeds Z: 8 2.316 1.384 0.359 0.146 1.000 0.429 CB 0.720 Z: 10 6.260 1.711 0.264 0.504 1.000 0.333 CB 0.961 10 residues pruned to eliminate duplicates Z: 6 7.871 2.019 0.339 0.640 1.000 0.600 CB 1.142 9 residues pruned to eliminate duplicates Z: 9 11.508 1.801 0.530 0.839 1.000 0.625 CB 1.103 5 residues pruned to eliminate duplicates Z: 7 10.588 1.941 0.744 0.749 0.833 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 12 7.690 1.618 0.508 0.512 1.000 0.545 CB 0.939 12 residues pruned to eliminate duplicates Z: 7 8.708 2.068 0.679 0.739 1.000 0.667 CB 0.827 7 residues pruned to eliminate duplicates Z: 9 5.657 1.876 0.421 0.614 0.875 0.875 CB 0.769 9 residues pruned to eliminate duplicates Z: 10 3.598 1.398 0.301 0.379 0.778 0.333 CB 0.965 7 residues pruned to eliminate duplicates Z: 9 8.439 1.720 0.147 0.714 0.875 0.375 O 1.425 9 residues pruned to eliminate duplicates Z: 6 5.332 1.675 -0.019 0.657 1.000 0.600 CB 1.254 9 residues pruned to eliminate duplicates Z: 7 8.620 1.730 0.204 0.809 1.000 1.000 O 1.290 7 residues pruned to eliminate duplicates Z: 9 6.971 1.603 0.025 0.684 1.000 0.375 N 1.267 9 residues pruned to eliminate duplicates Z: 7 6.938 1.754 0.490 0.636 1.000 0.833 CB 0.954 7 residues pruned to eliminate duplicates Z: 8 4.835 1.675 0.103 0.561 0.857 0.714 CB 1.088 7 residues pruned to eliminate duplicates Z: 11 16.237 1.900 0.329 0.872 1.000 0.900 CB 1.482 11 residues pruned to eliminate duplicates Z: 13 22.724 1.918 0.645 0.788 1.000 0.583 N 1.614 13 residues pruned to eliminate duplicates Z: 15 14.105 1.764 0.508 0.622 1.000 0.500 CB 1.263 15 residues pruned to eliminate duplicates Z: 14 14.375 1.877 0.480 0.645 0.846 0.462 CA 1.482 14 residues pruned to eliminate duplicates Z: 9 16.753 1.937 0.601 0.875 1.000 0.875 CA 1.388 9 residues pruned to eliminate duplicates Z: 8 13.849 2.116 0.476 0.750 0.857 0.857 CB 1.565 8 residues pruned to eliminate duplicates Z: 10 15.033 1.911 0.912 0.606 0.889 0.556 CB 1.396 10 residues pruned to eliminate duplicates Z: 9 14.086 1.965 0.688 0.786 0.875 0.750 N 1.334 9 residues pruned to eliminate duplicates Z: 9 17.354 1.995 0.638 0.867 0.875 0.875 N 1.570 9 residues pruned to eliminate duplicates Z: 9 18.795 2.079 0.764 0.793 0.875 0.750 N 1.602 9 residues pruned to eliminate duplicates Z: 9 17.230 2.006 0.784 0.724 0.875 0.500 N 1.589 9 residues pruned to eliminate duplicates Z: 13 9.775 1.969 0.475 0.709 0.833 0.667 CB 0.964 13 residues pruned to eliminate duplicates Z: 18 11.833 1.902 0.445 0.659 0.882 0.588 CB 1.021 20 residues pruned to eliminate duplicates Z: 9 7.114 1.745 0.403 0.739 0.875 0.625 CB 0.948 9 residues pruned to eliminate duplicates Z: 13 12.561 2.037 0.111 0.811 1.000 0.750 CB 1.222 13 residues pruned to eliminate duplicates Z: 10 12.929 1.871 0.709 0.844 0.889 0.778 CB 1.128 10 residues pruned to eliminate duplicates Z: 10 9.770 1.949 0.966 0.650 0.889 0.667 CB 0.831 10 residues pruned to eliminate duplicates Z: 7 16.419 2.032 0.658 0.852 1.000 0.500 N 1.472 7 residues pruned to eliminate duplicates Z: 8 13.324 1.967 0.989 0.567 1.000 0.429 CB 1.207 8 residues pruned to eliminate duplicates Z: 11 13.831 2.066 0.658 0.714 0.900 0.700 CB 1.169 11 residues pruned to eliminate duplicates Z: 10 10.109 1.907 0.657 0.650 0.889 0.667 CB 1.043 10 residues pruned to eliminate duplicates Z: 22 18.995 1.964 0.513 0.673 0.857 0.524 CB 1.387 22 residues pruned to eliminate duplicates Z: 26 17.540 2.012 0.449 0.582 0.840 0.480 CB 1.324 26 residues pruned to eliminate duplicates Z: 20 19.448 2.010 0.426 0.667 0.895 0.737 CB 1.490 20 residues pruned to eliminate duplicates Z: 14 17.656 2.079 0.358 0.660 0.923 0.538 CB 1.620 14 residues pruned to eliminate duplicates Z: 16 15.835 1.813 0.554 0.910 1.000 0.667 CB 1.030 16 residues pruned to eliminate duplicates Z: 23 15.927 1.959 0.388 0.606 0.818 0.500 CB 1.380 23 residues pruned to eliminate duplicates Z: 14 11.260 2.021 0.247 0.541 0.769 0.615 CB 1.547 14 residues pruned to eliminate duplicates Z: 13 15.064 2.112 0.246 0.632 0.917 0.750 CB 1.593 13 residues pruned to eliminate duplicates Z: 16 15.209 2.000 0.411 0.578 0.867 0.600 CB 1.490 16 residues pruned to eliminate duplicates Z: 15 16.100 1.946 0.558 0.633 0.786 0.571 CB 1.594 15 residues pruned to eliminate duplicates Z: 17 13.636 1.993 0.281 0.487 0.875 0.562 CB 1.546 17 residues pruned to eliminate duplicates Z: 22 18.055 1.975 0.570 0.621 0.810 0.476 CB 1.400 22 residues pruned to eliminate duplicates Z: 15 12.943 2.024 0.294 0.595 0.857 0.571 CB 1.406 15 residues pruned to eliminate duplicates Z: 17 12.544 1.993 0.275 0.509 0.938 0.562 CB 1.304 17 residues pruned to eliminate duplicates Z: 12 10.914 1.894 0.387 0.526 0.818 0.545 CB 1.492 12 residues pruned to eliminate duplicates Z: 14 14.811 2.119 0.305 0.572 0.923 0.538 CB 1.501 14 residues pruned to eliminate duplicates Z: 7 4.543 1.651 0.453 0.375 0.667 0.500 N 1.325 7 residues pruned to eliminate duplicates Z: 9 11.645 2.096 0.405 0.594 0.875 0.375 N 1.460 Z: 13 18.588 1.993 0.442 0.719 1.000 0.583 N 1.532 22 residues pruned to eliminate duplicates Z: 10 7.749 1.953 0.586 0.556 0.778 0.333 N 1.015 10 residues pruned to eliminate duplicates Z: 11 11.214 2.028 0.853 0.441 0.800 0.600 N 1.254 11 residues pruned to eliminate duplicates Z: 8 11.206 2.083 0.577 0.588 0.857 0.286 CB 1.383 Z: 13 19.376 1.921 0.676 0.741 0.917 0.583 CA 1.528 21 residues pruned to eliminate duplicates Z: 8 14.301 2.167 0.551 0.637 0.857 0.143 N 1.651 Z: 13 19.047 1.945 0.624 0.741 0.917 0.667 CA 1.530 21 residues pruned to eliminate duplicates Z: 13 22.272 1.970 0.680 0.747 1.000 0.583 N 1.557 13 residues pruned to eliminate duplicates Z: 14 14.170 2.035 0.469 0.596 0.769 0.385 CA 1.560 Z: 13 18.102 1.803 0.749 0.735 0.917 0.500 CB 1.464 14 residues pruned to eliminate duplicates Z: 16 24.255 1.988 0.479 0.811 1.000 0.733 N 1.625 30 residues pruned to eliminate duplicates Z: 17 16.429 1.841 0.295 0.778 0.938 0.562 N 1.438 17 residues pruned to eliminate duplicates Z: 12 11.301 1.873 0.683 0.683 0.727 0.273 N 1.255 12 residues pruned to eliminate duplicates Z: 8 11.207 1.788 0.585 0.799 0.857 0.857 CB 1.342 8 residues pruned to eliminate duplicates Z: 8 9.789 1.866 0.773 0.774 0.714 0.571 N 1.228 8 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 13 B: 7 C: 10 D: 11 E: 10 F: 27 G: 16 CC for partial structure against native data = 15.02 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.501, Connect. = 0.616 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.645 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.694 for dens.mod. cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.700 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.705 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.709 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.711 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.714 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.714 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1102 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 17.864 1.928 0.492 0.761 0.929 0.643 CB 1.418 B: 6 4.761 1.784 0.104 0.586 1.000 0.600 CB 0.996 C: 17 20.454 1.879 0.370 0.868 1.000 0.812 CB 1.452 15 residues pruned to eliminate duplicates D: 8 6.145 1.920 0.227 0.867 1.000 0.714 CB 0.721 E: 11 17.479 1.714 0.753 0.917 1.000 0.900 CA 1.298 F: 8 7.360 1.809 0.125 0.696 1.000 0.714 N 1.143 6 residues pruned to eliminate duplicates G: 15 13.076 1.934 0.533 0.792 0.929 0.786 CB 0.983 H: 11 17.467 1.883 0.771 0.899 0.900 0.900 CA 1.316 10 residues pruned to eliminate duplicates I: 8 8.568 1.726 0.179 0.723 1.000 0.571 CB 1.302 7 residues pruned to eliminate duplicates J: 8 4.299 1.970 0.293 0.807 0.714 0.714 CB 0.683 8 residues pruned to eliminate duplicates K: 14 20.175 1.882 0.491 0.867 1.000 0.846 CA 1.459 11 residues pruned to eliminate duplicates L: 6 5.003 1.534 0.222 0.749 1.000 0.800 O 0.956 6 residues pruned to eliminate duplicates M: 13 10.217 1.982 0.237 0.570 0.833 0.583 CB 1.349 N: 8 10.538 1.945 0.283 0.875 1.000 0.714 CB 1.160 8 residues pruned to eliminate duplicates O: 8 13.754 1.969 0.448 0.857 1.000 1.000 CB 1.344 8 residues pruned to eliminate duplicates P: 12 12.304 1.999 0.479 0.836 0.909 0.818 CB 1.033 12 residues pruned to eliminate duplicates Q: 12 13.326 1.883 0.541 0.830 0.727 0.545 N 1.432 12 residues pruned to eliminate duplicates R: 16 17.992 1.952 0.278 0.831 0.933 0.800 CB 1.499 17 residues pruned to eliminate duplicates S: 10 15.578 1.855 0.622 0.861 1.000 0.667 CA 1.269 10 residues pruned to eliminate duplicates T: 10 4.121 1.649 0.184 0.376 0.889 0.556 CB 0.903 U: 11 14.612 1.826 0.500 0.895 0.900 0.800 CA 1.344 11 residues pruned to eliminate duplicates V: 7 9.930 1.863 0.339 0.728 1.000 0.833 CB 1.323 W: 9 15.537 1.902 0.954 0.836 1.000 0.875 CB 1.106 9 residues pruned to eliminate duplicates 6 1.814 1.785 0.761 0.759 0.800 0.400 CB 0.256 ? X: 12 10.418 1.941 0.139 0.551 0.818 0.636 CB 1.652 11 residues pruned to eliminate duplicates Y: 6 3.534 1.892 0.337 0.818 1.000 0.800 CB 0.474 Z: 7 6.510 1.836 1.004 0.776 0.833 0.667 CB 0.680 7 residues pruned to eliminate duplicates Z: 14 6.279 1.727 0.514 0.211 0.692 0.308 CB 1.353 13 residues pruned to eliminate duplicates Z: 12 19.938 2.051 0.352 0.810 1.000 0.727 N 1.655 13 residues pruned to eliminate duplicates Z: 7 19.177 2.047 1.005 0.856 1.000 0.833 N 1.407 7 residues pruned to eliminate duplicates Z: 6 7.389 1.961 0.083 0.694 1.000 0.800 O 1.303 6 residues pruned to eliminate duplicates Z: 8 9.765 1.667 0.790 0.804 1.000 0.857 CB 0.949 Z: 14 9.263 1.939 0.391 0.445 0.923 0.462 CB 1.092 16 residues pruned to eliminate duplicates Z: 7 15.436 2.063 0.581 0.827 1.000 0.833 CB 1.456 7 residues pruned to eliminate duplicates Z: 16 21.298 1.926 0.518 0.863 0.933 0.733 N 1.479 16 residues pruned to eliminate duplicates Z: 12 11.583 1.986 0.258 0.771 0.818 0.636 N 1.344 11 residues pruned to eliminate duplicates Z: 9 4.227 1.790 0.570 0.756 1.000 0.625 CB 0.424 Z: 11 13.375 2.094 0.257 0.726 1.000 0.800 CB 1.310 11 residues pruned to eliminate duplicates 6 1.439 1.617 0.145 0.291 0.800 0.200 CB 0.549 ? Z: 14 17.441 1.962 0.487 0.651 0.923 0.615 CB 1.561 12 residues pruned to eliminate duplicates Z: 13 9.213 1.671 0.554 0.586 0.833 0.750 CB 1.131 7 residues pruned to eliminate duplicates Z: 11 5.222 1.508 0.414 0.410 0.800 0.400 CB 1.064 Z: 8 6.404 1.629 0.285 0.705 0.857 0.857 CB 1.119 8 residues pruned to eliminate duplicates 7 1.666 1.445 0.370 0.348 0.500 0.500 CB 0.810 ? Z: 6 2.083 1.410 0.363 0.461 0.600 0.400 CB 0.841 Z: 10 16.506 1.918 0.706 0.866 1.000 1.000 CA 1.232 10 residues pruned to eliminate duplicates Z: 9 3.322 1.316 0.384 0.379 0.750 0.375 CB 0.978 Z: 7 3.474 1.442 0.199 0.559 0.833 0.500 CB 0.929 Z: 8 2.589 1.399 -0.050 0.408 0.714 0.714 N 1.135 Using tripeptides from previous cycle as seeds Z: 12 16.883 1.766 0.505 0.875 1.000 0.909 CA 1.393 12 residues pruned to eliminate duplicates Z: 9 5.510 1.728 0.368 0.439 0.750 0.375 CB 1.170 8 residues pruned to eliminate duplicates Z: 12 16.748 1.918 0.511 0.842 0.909 0.636 CA 1.428 12 residues pruned to eliminate duplicates Z: 10 17.327 1.940 0.635 0.837 0.889 0.778 CA 1.532 10 residues pruned to eliminate duplicates Z: 9 15.966 1.999 0.733 0.669 0.875 0.875 CA 1.593 9 residues pruned to eliminate duplicates Z: 9 17.574 2.067 0.685 0.831 0.875 0.875 N 1.532 9 residues pruned to eliminate duplicates Z: 13 19.093 1.906 0.957 0.687 0.917 0.500 N 1.359 14 residues pruned to eliminate duplicates Z: 11 17.877 1.859 0.739 0.860 0.900 0.900 N 1.428 11 residues pruned to eliminate duplicates Z: 9 16.581 2.041 0.703 0.748 0.875 0.625 N 1.545 9 residues pruned to eliminate duplicates Z: 11 13.538 1.929 0.861 0.886 0.800 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 12 14.128 1.851 0.755 0.871 0.909 0.818 N 1.052 12 residues pruned to eliminate duplicates Z: 8 2.380 1.671 0.225 0.251 0.571 0.429 N 1.024 8 residues pruned to eliminate duplicates Z: 8 5.364 1.722 0.239 0.354 0.857 0.286 N 1.297 8 residues pruned to eliminate duplicates Z: 6 2.255 1.493 0.476 0.357 0.600 0.000 CA 0.890 6 residues pruned to eliminate duplicates Z: 7 4.047 1.651 0.342 0.392 0.667 0.167 CA 1.254 7 residues pruned to eliminate duplicates Z: 11 9.897 1.919 0.380 0.556 1.000 0.700 CB 1.118 10 residues pruned to eliminate duplicates Z: 9 9.919 1.908 0.287 0.874 1.000 1.000 CB 1.040 9 residues pruned to eliminate duplicates Z: 8 12.758 1.853 0.640 0.806 1.000 0.714 CB 1.215 8 residues pruned to eliminate duplicates Z: 9 11.316 1.915 0.502 0.789 1.000 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 12 9.554 1.905 0.304 0.588 0.909 0.455 CB 1.173 12 residues pruned to eliminate duplicates Z: 12 11.618 1.903 0.530 0.607 0.909 0.364 CB 1.196 9 residues pruned to eliminate duplicates Z: 9 11.548 1.897 0.890 0.787 0.750 0.500 CB 1.180 9 residues pruned to eliminate duplicates Z: 14 9.734 1.787 0.467 0.536 0.923 0.231 CB 1.076 14 residues pruned to eliminate duplicates Z: 9 13.039 1.891 0.508 0.852 1.000 0.750 CB 1.196 9 residues pruned to eliminate duplicates Z: 9 5.738 1.563 0.147 0.555 0.875 0.250 N 1.226 8 residues pruned to eliminate duplicates Z: 6 5.723 1.648 0.195 0.591 1.000 0.400 CB 1.192 6 residues pruned to eliminate duplicates Z: 8 5.836 1.887 0.509 0.382 0.714 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 8 6.020 1.827 0.068 0.599 0.857 0.714 N 1.238 8 residues pruned to eliminate duplicates Z: 9 5.110 1.831 0.393 0.342 0.750 0.375 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 7.502 1.847 0.448 0.603 0.833 0.667 CB 1.245 7 residues pruned to eliminate duplicates Z: 9 9.284 1.829 0.500 0.568 0.875 0.500 CB 1.280 9 residues pruned to eliminate duplicates Z: 6 11.575 1.899 0.362 0.870 1.000 1.000 N 1.460 6 residues pruned to eliminate duplicates Z: 11 13.914 2.042 0.333 0.792 1.000 0.700 CB 1.251 11 residues pruned to eliminate duplicates Z: 12 10.500 1.986 0.388 0.679 0.909 0.727 CB 1.072 12 residues pruned to eliminate duplicates Z: 14 8.639 1.933 0.237 0.644 0.846 0.692 CB 1.035 14 residues pruned to eliminate duplicates Z: 12 15.622 2.016 0.734 0.759 1.000 0.727 CB 1.071 12 residues pruned to eliminate duplicates Z: 9 13.793 1.843 0.907 0.725 0.875 0.750 CB 1.294 9 residues pruned to eliminate duplicates Z: 9 7.137 1.856 0.551 0.626 0.875 0.750 N 0.890 9 residues pruned to eliminate duplicates Z: 8 10.440 1.997 0.626 0.785 0.857 0.571 N 1.103 8 residues pruned to eliminate duplicates Z: 7 16.140 2.043 0.941 0.823 1.000 0.500 CB 1.256 7 residues pruned to eliminate duplicates Z: 11 11.623 2.094 0.537 0.608 0.900 0.500 CB 1.146 11 residues pruned to eliminate duplicates Z: 10 7.622 1.984 0.672 0.659 0.667 0.556 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 6.309 1.827 0.677 0.674 0.833 0.667 N 0.859 7 residues pruned to eliminate duplicates Z: 26 12.947 1.873 0.297 0.602 0.720 0.440 N 1.343 27 residues pruned to eliminate duplicates Z: 6 6.721 1.685 0.114 0.729 1.000 1.000 CB 1.303 6 residues pruned to eliminate duplicates Z: 13 13.374 2.027 0.225 0.615 0.917 0.500 CB 1.522 13 residues pruned to eliminate duplicates Z: 15 10.958 1.869 0.463 0.514 0.857 0.429 CB 1.233 15 residues pruned to eliminate duplicates Z: 20 10.371 1.713 0.437 0.481 0.842 0.368 CB 1.170 20 residues pruned to eliminate duplicates Z: 13 11.552 2.005 0.387 0.584 0.750 0.583 CB 1.474 13 residues pruned to eliminate duplicates Z: 13 13.825 2.031 0.388 0.616 0.917 0.583 CB 1.385 13 residues pruned to eliminate duplicates Z: 6 6.601 1.629 0.575 0.496 1.000 1.000 O 1.156 6 residues pruned to eliminate duplicates Z: 14 16.976 1.999 0.485 0.664 0.923 0.462 CB 1.476 14 residues pruned to eliminate duplicates Z: 14 19.257 1.975 0.318 0.817 1.000 0.615 CB 1.559 14 residues pruned to eliminate duplicates Z: 13 15.443 1.981 0.664 0.588 0.833 0.667 CA 1.491 13 residues pruned to eliminate duplicates Z: 14 17.185 2.002 0.394 0.655 0.923 0.692 N 1.601 14 residues pruned to eliminate duplicates Z: 12 12.471 1.982 0.491 0.530 0.818 0.455 CA 1.511 12 residues pruned to eliminate duplicates Z: 15 15.158 1.929 0.406 0.556 0.929 0.429 CB 1.523 15 residues pruned to eliminate duplicates Z: 12 17.429 2.115 0.325 0.715 0.909 0.545 N 1.698 12 residues pruned to eliminate duplicates Z: 13 13.348 1.934 0.502 0.610 0.750 0.333 N 1.593 13 residues pruned to eliminate duplicates Z: 14 16.835 1.958 0.467 0.620 0.923 0.385 CB 1.572 14 residues pruned to eliminate duplicates Z: 12 17.251 2.157 0.580 0.680 0.727 0.364 N 1.778 12 residues pruned to eliminate duplicates Z: 7 8.686 1.825 0.628 0.659 1.000 0.667 N 1.030 7 residues pruned to eliminate duplicates Z: 16 7.016 1.796 0.402 0.484 0.600 0.333 CB 1.219 16 residues pruned to eliminate duplicates Z: 7 7.652 1.784 0.573 0.738 0.833 0.500 N 1.079 Z: 15 16.848 1.908 0.688 0.779 0.714 0.500 N 1.530 22 residues pruned to eliminate duplicates 100 residues left after pruning, divided into chains as follows: A: 9 B: 15 C: 11 D: 12 E: 28 F: 25 CC for partial structure against native data = 13.74 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.489, Connect. = 0.612 for dens.mod. cycle 1 = 0.300, Contrast = 0.577, Connect. = 0.648 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.683 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.694 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.699 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.705 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.708 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.711 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.714 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.715 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1085 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.670 1.835 0.356 0.780 0.625 0.625 N 1.007 B: 11 22.147 1.916 0.810 0.900 0.900 0.800 CA 1.602 9 residues pruned to eliminate duplicates C: 11 17.836 1.917 0.671 0.867 0.900 0.600 CA 1.431 11 residues pruned to eliminate duplicates D: 15 15.572 1.893 0.275 0.827 0.857 0.786 CA 1.516 E: 11 15.721 2.005 0.340 0.762 0.900 0.800 CA 1.629 11 residues pruned to eliminate duplicates F: 11 19.324 1.920 0.880 0.867 0.900 0.900 CA 1.376 11 residues pruned to eliminate duplicates G: 9 24.347 1.979 0.783 0.890 1.000 0.875 N 1.754 10 residues pruned to eliminate duplicates H: 7 5.365 1.757 0.114 0.694 0.833 0.667 N 1.124 I: 7 8.563 1.796 0.238 0.836 0.833 0.500 CB 1.413 J: 7 7.758 1.819 0.801 0.686 0.833 0.333 CB 0.978 7 residues pruned to eliminate duplicates K: 7 6.756 1.535 0.729 0.816 0.667 0.667 N 1.184 7 residues pruned to eliminate duplicates L: 11 11.611 1.883 0.410 0.696 0.700 0.500 N 1.652 11 residues pruned to eliminate duplicates M: 10 5.969 1.812 0.366 0.647 0.889 0.556 CB 0.789 N: 13 20.816 1.871 0.658 0.874 0.917 0.750 N 1.538 13 residues pruned to eliminate duplicates O: 12 17.935 1.875 0.724 0.816 0.909 0.818 CB 1.398 P: 15 15.654 1.768 0.385 0.759 1.000 0.643 CB 1.356 14 residues pruned to eliminate duplicates Q: 6 4.993 1.526 0.361 0.684 1.000 0.400 CB 0.908 R: 10 11.577 1.766 0.361 0.879 1.000 0.889 CB 1.165 9 residues pruned to eliminate duplicates S: 10 14.497 1.874 0.589 0.739 1.000 0.667 CB 1.309 9 residues pruned to eliminate duplicates T: 7 7.660 1.843 0.435 0.595 0.833 0.667 CB 1.295 U: 6 6.974 1.875 1.019 0.819 0.800 0.800 CB 0.780 V: 11 9.949 1.629 0.673 0.631 1.000 0.800 N 1.020 W: 6 6.536 1.652 0.525 0.698 1.000 0.600 CB 0.968 X: 8 8.795 1.768 0.495 0.715 0.857 0.857 CB 1.208 8 residues pruned to eliminate duplicates Y: 10 7.211 1.751 0.676 0.370 0.778 0.333 CB 1.210 Z: 8 6.608 1.795 0.258 0.456 0.857 0.286 CA 1.350 7 residues pruned to eliminate duplicates Z: 13 15.377 1.982 0.315 0.758 1.000 0.750 CB 1.354 19 residues pruned to eliminate duplicates Z: 8 5.624 1.640 0.512 0.740 0.714 0.571 CB 0.968 8 residues pruned to eliminate duplicates Z: 11 13.184 2.031 0.235 0.773 0.900 0.800 N 1.451 11 residues pruned to eliminate duplicates Z: 12 10.871 1.918 0.095 0.736 0.818 0.818 CB 1.544 12 residues pruned to eliminate duplicates Z: 7 9.058 2.022 0.463 0.821 1.000 0.667 CB 0.946 Z: 10 6.556 1.641 0.249 0.784 0.778 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 7.237 1.823 0.392 0.667 0.800 0.600 CB 1.366 6 residues pruned to eliminate duplicates Z: 7 3.738 1.463 0.383 0.373 0.833 0.667 CB 1.036 Z: 9 5.859 1.788 0.650 0.775 0.500 0.500 CB 1.101 9 residues pruned to eliminate duplicates 6 1.367 1.772 0.280 0.782 0.800 0.600 CB 0.263 ? Z: 11 15.320 1.780 0.799 0.835 0.800 0.400 N 1.417 11 residues pruned to eliminate duplicates Z: 13 7.651 1.639 0.639 0.676 0.750 0.500 N 0.932 13 residues pruned to eliminate duplicates Z: 6 6.548 1.605 0.476 0.378 1.000 0.800 CB 1.407 Z: 8 5.810 1.830 0.287 0.786 0.857 0.714 CB 0.845 Z: 12 11.124 1.916 0.798 0.782 0.636 0.545 CB 1.194 12 residues pruned to eliminate duplicates Z: 27 11.520 1.778 0.364 0.544 0.769 0.462 CB 1.160 33 residues pruned to eliminate duplicates Z: 15 20.394 1.988 0.405 0.854 1.000 0.786 N 1.442 17 residues pruned to eliminate duplicates Z: 16 19.313 1.942 0.303 0.855 0.933 0.733 CB 1.558 16 residues pruned to eliminate duplicates Z: 9 4.516 1.638 0.996 0.693 0.875 0.500 CB 0.468 8 residues pruned to eliminate duplicates Z: 14 21.145 1.833 0.716 0.860 0.923 0.769 N 1.485 10 residues pruned to eliminate duplicates Z: 12 12.758 1.652 0.560 0.909 1.000 0.818 O 1.060 12 residues pruned to eliminate duplicates Z: 13 4.199 1.560 0.503 0.250 0.750 0.333 CB 0.919 13 residues pruned to eliminate duplicates Z: 10 7.518 1.630 0.627 0.554 0.889 0.667 CB 1.008 10 residues pruned to eliminate duplicates Z: 8 5.714 1.647 0.543 0.478 0.714 0.429 CB 1.217 Z: 12 18.117 2.046 0.459 0.711 0.909 0.273 CB 1.663 12 residues pruned to eliminate duplicates Z: 8 6.827 1.657 0.484 0.386 0.857 0.571 N 1.381 8 residues pruned to eliminate duplicates Z: 6 2.827 1.546 -0.137 0.367 0.800 0.600 O 1.367 7 1.427 1.391 0.100 0.220 0.833 0.333 N 0.635 ? Z: 7 2.723 1.305 0.431 0.389 0.667 0.500 N 1.005 6 1.904 1.520 -0.088 0.438 1.000 0.600 CB 0.656 ? Z: 8 5.401 1.621 0.225 0.435 0.857 0.429 CB 1.282 Z: 7 8.291 1.567 0.318 0.798 1.000 0.667 N 1.263 7 residues pruned to eliminate duplicates Z: 7 3.218 1.390 0.488 0.478 0.833 0.500 CB 0.779 Z: 12 6.109 1.669 0.396 0.454 1.000 0.636 CB 0.829 Z: 7 2.333 1.392 0.074 0.264 0.833 0.333 O 1.001 7 1.630 1.187 0.488 0.278 0.667 0.500 CB 0.727 ? Using tripeptides from previous cycle as seeds Z: 8 3.456 1.399 0.784 0.270 0.714 0.286 CB 0.952 Z: 12 20.369 1.859 0.486 0.872 1.000 0.818 CA 1.621 13 residues pruned to eliminate duplicates Z: 14 23.100 1.778 0.649 0.891 1.000 0.923 CA 1.571 13 residues pruned to eliminate duplicates Z: 13 26.744 1.935 0.824 0.885 1.000 0.750 N 1.580 13 residues pruned to eliminate duplicates Z: 11 20.731 1.966 0.762 0.852 0.900 0.700 CA 1.555 11 residues pruned to eliminate duplicates Z: 10 14.941 1.966 0.682 0.709 0.778 0.444 CB 1.602 10 residues pruned to eliminate duplicates Z: 13 18.105 1.878 1.021 0.592 0.833 0.417 CB 1.514 13 residues pruned to eliminate duplicates Z: 13 18.909 1.928 0.548 0.779 0.917 0.833 CB 1.560 13 residues pruned to eliminate duplicates Z: 11 24.619 2.022 0.766 0.790 1.000 0.700 N 1.691 11 residues pruned to eliminate duplicates Z: 12 18.121 1.914 0.566 0.846 0.909 0.818 N 1.490 12 residues pruned to eliminate duplicates Z: 10 19.269 1.991 0.983 0.879 0.889 0.889 N 1.327 10 residues pruned to eliminate duplicates Z: 6 2.610 1.731 0.947 0.813 0.400 0.400 CB 0.659 6 residues pruned to eliminate duplicates Z: 6 2.213 1.678 -0.127 0.342 0.800 0.600 N 1.003 Z: 7 7.054 1.983 0.262 0.605 1.000 0.333 CB 1.041 6 residues pruned to eliminate duplicates Z: 9 7.086 1.886 0.249 0.671 1.000 0.375 CB 0.909 8 residues pruned to eliminate duplicates Z: 8 8.322 1.819 0.308 0.806 1.000 0.571 CB 1.011 9 residues pruned to eliminate duplicates Z: 7 9.258 1.958 0.255 0.790 1.000 0.500 CB 1.192 7 residues pruned to eliminate duplicates Z: 8 7.974 1.698 0.388 0.794 0.857 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 10 10.087 1.920 0.359 0.621 1.000 0.667 CB 1.150 8 residues pruned to eliminate duplicates Z: 6 13.306 1.996 0.530 0.842 1.000 0.600 N 1.453 6 residues pruned to eliminate duplicates Z: 8 8.548 1.714 0.441 0.672 0.857 0.571 CB 1.303 8 residues pruned to eliminate duplicates Z: 13 9.237 1.692 0.499 0.532 0.833 0.500 CB 1.223 12 residues pruned to eliminate duplicates Z: 13 13.330 1.953 0.350 0.686 0.917 0.417 CB 1.343 13 residues pruned to eliminate duplicates Z: 10 4.883 1.940 0.189 0.425 0.667 0.333 CB 1.144 10 residues pruned to eliminate duplicates Z: 14 14.057 1.994 0.489 0.717 1.000 0.769 CB 1.079 14 residues pruned to eliminate duplicates Z: 13 16.493 1.833 0.598 0.838 1.000 0.917 CB 1.214 13 residues pruned to eliminate duplicates Z: 11 9.317 2.044 -0.021 0.714 1.000 0.700 CB 1.212 11 residues pruned to eliminate duplicates Z: 8 8.126 1.849 0.044 0.737 1.000 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 7 5.856 1.836 0.449 0.631 1.000 0.500 N 0.795 7 residues pruned to eliminate duplicates Z: 12 9.716 2.005 0.033 0.645 0.909 0.545 CB 1.360 12 residues pruned to eliminate duplicates Z: 14 13.535 2.042 0.249 0.696 0.923 0.615 CB 1.334 14 residues pruned to eliminate duplicates Z: 10 7.790 1.924 0.265 0.710 0.889 0.667 CB 0.992 10 residues pruned to eliminate duplicates Z: 15 10.000 1.764 0.526 0.423 0.857 0.500 CB 1.255 17 residues pruned to eliminate duplicates Z: 14 11.097 1.952 0.314 0.695 0.846 0.462 CB 1.187 14 residues pruned to eliminate duplicates Z: 12 4.671 1.884 0.207 0.449 0.636 0.364 CB 1.026 12 residues pruned to eliminate duplicates Z: 14 6.536 1.822 0.392 0.447 0.615 0.231 N 1.227 27 residues pruned to eliminate duplicates Z: 7 2.517 1.938 -0.319 0.470 0.833 0.167 CB 0.964 Z: 7 6.108 1.455 0.499 0.788 1.000 0.500 N 0.888 4 residues pruned to eliminate duplicates Z: 6 9.169 1.677 0.393 0.741 1.000 0.600 N 1.415 6 residues pruned to eliminate duplicates Z: 16 11.528 1.925 0.236 0.550 0.867 0.667 CB 1.375 25 residues pruned to eliminate duplicates Z: 7 7.856 1.910 0.411 0.521 0.833 0.667 N 1.399 Z: 6 2.707 1.493 1.086 0.265 0.600 0.600 O 0.847 6 residues pruned to eliminate duplicates Z: 16 12.147 1.887 0.250 0.527 0.933 0.467 CB 1.387 22 residues pruned to eliminate duplicates Z: 6 5.663 1.410 0.903 0.491 1.000 0.800 CB 0.952 6 residues pruned to eliminate duplicates Z: 10 10.956 1.811 0.351 0.605 1.000 0.556 CB 1.351 10 residues pruned to eliminate duplicates Z: 14 15.939 1.996 0.146 0.854 1.000 0.846 CB 1.427 14 residues pruned to eliminate duplicates Z: 17 17.143 1.880 0.247 0.868 0.938 0.812 CB 1.426 17 residues pruned to eliminate duplicates Z: 13 10.652 1.819 0.786 0.405 0.750 0.417 CB 1.394 13 residues pruned to eliminate duplicates Z: 12 13.631 2.042 0.360 0.647 0.818 0.545 N 1.577 12 residues pruned to eliminate duplicates Z: 13 17.330 2.025 0.411 0.735 0.917 0.583 CB 1.546 13 residues pruned to eliminate duplicates Z: 11 21.016 2.049 0.667 0.776 1.000 0.600 N 1.526 11 residues pruned to eliminate duplicates Z: 15 20.900 1.956 0.463 0.701 1.000 0.571 CB 1.626 15 residues pruned to eliminate duplicates Z: 13 17.227 2.049 0.431 0.739 0.833 0.583 CB 1.643 13 residues pruned to eliminate duplicates Z: 15 21.526 1.997 0.416 0.754 1.000 0.571 CB 1.622 15 residues pruned to eliminate duplicates Z: 14 20.448 2.034 0.423 0.770 0.923 0.692 CB 1.672 14 residues pruned to eliminate duplicates Z: 17 14.557 1.840 0.468 0.529 0.875 0.625 CB 1.497 17 residues pruned to eliminate duplicates Z: 6 2.773 1.732 0.876 0.505 0.600 0.400 CB 0.633 6 residues pruned to eliminate duplicates Z: 15 23.913 2.004 0.504 0.811 1.000 0.643 CA 1.617 15 residues pruned to eliminate duplicates Z: 17 18.677 1.859 0.390 0.828 0.938 0.750 CB 1.451 17 residues pruned to eliminate duplicates Z: 18 19.313 1.820 0.336 0.770 1.000 0.588 CB 1.517 18 residues pruned to eliminate duplicates Z: 6 3.742 1.452 0.414 0.804 0.800 0.400 CA 0.781 6 residues pruned to eliminate duplicates Z: 7 2.061 1.473 0.380 0.129 0.833 0.500 CB 0.790 Z: 8 5.031 1.717 0.396 0.416 0.714 0.143 N 1.212 8 residues pruned to eliminate duplicates 85 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 14 D: 6 E: 11 F: 25 G: 15 CC for partial structure against native data = 13.78 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.512, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.649 for dens.mod. cycle 2 = 0.301, Contrast = 0.641, Connect. = 0.689 for dens.mod. cycle 3 = 0.301, Contrast = 0.633, Connect. = 0.696 for dens.mod. cycle 4 = 0.301, Contrast = 0.631, Connect. = 0.703 for dens.mod. cycle 5 TimeTaking 151.4