++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:03:29 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: ./1vl0-2.5-parrot-mrncs/1vl0-2.5-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vl0-2.5-parrot-mrncs/1vl0-2.5-parrot-mrncs.ins Phases from ./1vl0-2.5-parrot-mrncs/1vl0-2.5-parrot-mrncs.phi Native data from ./1vl0-2.5-parrot-mrncs/1vl0-2.5-parrot-mrncs.hkl Listing output to ./1vl0-2.5-parrot-mrncs/1vl0-2.5-parrot-mrncs.lst Phases output to ./1vl0-2.5-parrot-mrncs/1vl0-2.5-parrot-mrncs.phs Poly-Ala trace output to ./1vl0-2.5-parrot-mrncs/1vl0-2.5-parrot-mrncs.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: C 2 2 21 Allowed origin shift code: 5 36589 Reflections read from file ./1vl0-2.5-parrot-mrncs/1vl0-2.5-parrot-mrncs.phi 36589 Reflections read from file ./1vl0-2.5-parrot-mrncs/1vl0-2.5-parrot-mrncs.hkl 36589 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000377h^2 +0.000066k^2 -0.000169l^2 +0.000000kl +0.000000hl +0.000000hk 189 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 46 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.695 = 0.282, Contrast = 0.189, Connect. = 0.585 for dens.mod. cycle 1 = 0.285, Contrast = 0.288, Connect. = 0.619 for dens.mod. cycle 2 = 0.291, Contrast = 0.349, Connect. = 0.659 for dens.mod. cycle 3 = 0.293, Contrast = 0.379, Connect. = 0.673 for dens.mod. cycle 4 = 0.297, Contrast = 0.409, Connect. = 0.685 for dens.mod. cycle 5 = 0.300, Contrast = 0.431, Connect. = 0.694 for dens.mod. cycle 6 = 0.300, Contrast = 0.447, Connect. = 0.700 for dens.mod. cycle 7 = 0.300, Contrast = 0.461, Connect. = 0.706 for dens.mod. cycle 8 = 0.300, Contrast = 0.470, Connect. = 0.710 for dens.mod. cycle 9 = 0.300, Contrast = 0.477, Connect. = 0.713 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3006 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 680 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.096 1.666 0.335 0.587 0.833 0.667 CB 0.830 B: 6 2.241 1.420 0.514 0.346 1.000 0.400 CB 0.551 C: 7 3.585 1.479 0.581 0.466 0.667 0.500 CB 0.972 D: 6 2.025 1.342 0.175 0.600 0.600 0.600 N 0.871 E: 8 4.716 1.343 0.780 0.433 0.714 0.429 CB 1.119 F: 6 3.451 1.557 0.199 0.436 0.800 0.600 N 1.104 G: 8 2.792 1.491 0.097 0.386 0.714 0.571 CB 1.019 H: 6 4.352 1.448 0.732 0.356 1.000 0.600 C 0.907 6 residues pruned to eliminate duplicates I: 8 4.569 1.680 0.458 0.205 0.714 0.571 CB 1.401 J: 6 3.966 1.294 0.505 0.466 0.800 0.400 O 1.178 K: 6 2.514 1.654 0.269 0.298 0.600 0.600 CB 1.119 L: 8 6.435 1.252 0.694 0.805 1.000 0.714 CB 0.879 M: 7 5.195 1.598 0.627 0.435 0.833 0.500 CB 1.048 6 0.633 1.201 0.224 0.385 0.800 0.600 CB 0.272 ? N: 6 6.572 1.612 0.393 0.635 1.000 0.400 O 1.153 O: 6 3.229 1.445 0.225 0.313 1.000 0.600 O 1.004 P: 7 2.422 1.303 0.410 0.381 0.833 0.500 CA 0.733 Q: 7 3.694 1.626 0.217 0.160 1.000 0.167 N 1.155 R: 6 6.006 1.392 0.315 0.781 1.000 0.800 O 1.146 S: 6 2.218 1.200 0.304 0.531 0.800 0.200 CB 0.769 T: 6 3.972 1.474 0.232 0.341 1.000 0.600 O 1.163 6 residues pruned to eliminate duplicates U: 7 2.838 1.563 0.211 0.469 0.667 0.667 CB 0.947 V: 6 5.926 1.443 0.862 0.816 0.800 0.600 CB 0.937 7 residues pruned to eliminate duplicates 6 1.925 1.514 -0.020 0.181 0.800 0.200 CB 1.064 ? W: 9 4.314 1.397 0.409 0.323 0.750 0.625 CB 1.255 X: 7 2.395 1.241 0.520 0.534 0.667 0.500 C 0.752 6 1.548 1.320 0.160 0.377 0.800 0.400 N 0.645 ? Y: 9 2.111 1.102 0.715 0.241 0.750 0.375 CA 0.711 Z: 7 3.024 1.246 0.683 0.240 0.833 0.500 N 0.955 Z: 8 3.052 1.409 0.266 0.366 0.714 0.429 CB 1.046 Z: 6 2.421 1.293 0.068 0.501 0.800 0.600 CB 0.979 Z: 6 2.093 1.039 0.826 0.450 0.600 0.600 N 0.865 Z: 8 3.052 1.320 0.726 0.548 0.714 0.286 N 0.676 Z: 6 2.963 1.442 0.643 0.417 0.800 0.600 N 0.762 6 0.795 1.036 0.080 0.291 0.600 0.400 O 0.670 ? Z: 7 6.603 1.366 0.724 0.525 1.000 0.500 CB 1.117 Z: 12 3.986 1.280 0.497 0.250 0.909 0.364 O 0.920 Z: 9 4.725 1.130 0.830 0.647 0.875 0.625 N 0.805 Z: 6 2.434 1.371 0.648 0.422 0.800 0.200 N 0.653 Z: 8 4.648 1.275 0.544 0.316 1.000 0.429 N 1.094 Z: 6 4.210 1.323 0.780 0.447 0.800 0.600 N 1.056 Z: 8 4.453 1.372 0.697 0.549 0.714 0.286 N 0.965 Z: 7 2.472 1.356 0.468 0.233 0.667 0.500 CB 1.037 Z: 7 4.219 1.416 0.198 0.614 0.833 0.333 CB 1.094 7 1.806 1.313 0.496 0.381 0.500 0.500 CB 0.852 ? 6 1.643 1.268 -0.184 0.344 1.000 0.400 N 0.842 ? Z: 7 4.883 1.359 0.321 0.509 1.000 0.500 CB 1.101 6 residues pruned to eliminate duplicates Z: 6 4.541 1.489 1.036 0.298 0.800 0.400 CB 1.049 Z: 6 2.847 1.028 0.499 0.692 1.000 0.800 C 0.693 Z: 7 2.668 1.337 0.485 0.247 0.667 0.333 CB 1.102 7 1.541 1.285 0.433 0.285 0.667 0.333 CB 0.653 ? 7 1.988 1.408 0.350 0.285 0.500 0.500 CB 1.087 ? Z: 8 3.258 1.373 0.526 0.214 0.714 0.286 CA 1.153 Z: 8 2.691 1.292 0.243 0.272 0.714 0.571 N 1.148 Z: 7 3.892 1.306 0.280 0.553 0.833 0.667 CA 1.082 Z: 7 2.025 1.295 0.651 0.258 0.667 0.333 N 0.765 Z: 11 5.968 1.462 0.795 0.211 0.800 0.300 O 1.264 150 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 8 D: 8 E: 6 F: 7 G: 6 H: 6 I: 7 J: 7 K: 9 L: 7 M: 7 N: 7 O: 9 P: 7 Q: 7 R: 6 S: 6 T: 7 U: 8 CC for partial structure against native data = 4.89 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.412, Connect. = 0.599 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.539, Connect. = 0.666 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.681 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.691 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.698 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.704 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.711 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.714 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3028 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 593 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.472 1.885 0.110 0.408 0.800 0.600 CB 1.317 B: 6 4.020 2.014 0.210 0.408 0.800 0.400 CB 1.016 5 residues pruned to eliminate duplicates C: 9 5.923 1.802 0.358 0.303 0.750 0.375 N 1.422 D: 7 9.655 1.715 0.933 0.710 0.833 0.833 N 1.179 E: 6 3.617 1.967 0.194 0.389 0.600 0.400 CB 1.292 6 residues pruned to eliminate duplicates F: 8 8.143 1.665 0.548 0.503 0.857 0.429 CB 1.389 G: 11 9.143 1.559 0.689 0.571 0.800 0.500 O 1.281 8 residues pruned to eliminate duplicates H: 8 11.224 1.689 0.778 0.755 0.857 0.714 O 1.313 6 residues pruned to eliminate duplicates I: 7 3.514 1.775 -0.009 0.370 0.667 0.333 O 1.405 J: 6 2.369 1.457 0.719 0.294 0.600 0.400 CB 0.887 K: 8 2.558 1.652 0.310 0.355 0.714 0.571 CB 0.732 L: 8 3.827 1.642 0.183 0.344 0.714 0.286 CB 1.236 M: 6 2.329 1.016 0.442 0.647 1.000 0.600 CB 0.620 N: 8 4.659 1.625 0.531 0.287 0.857 0.571 CB 1.049 O: 6 3.019 1.497 0.368 0.690 1.000 0.600 CB 0.554 P: 8 6.581 1.507 0.651 0.728 0.857 0.571 CB 0.950 Q: 6 6.682 1.502 0.510 0.649 1.000 0.800 O 1.146 R: 7 2.654 1.163 0.613 0.395 0.667 0.333 N 0.969 S: 7 7.230 1.821 0.435 0.403 0.833 0.667 CA 1.501 T: 7 4.451 1.404 0.393 0.412 0.833 0.667 CA 1.223 U: 6 3.702 1.083 1.142 0.345 1.000 0.400 CA 0.845 V: 6 4.580 1.406 0.256 0.714 1.000 0.800 N 0.956 W: 7 3.572 1.648 0.188 0.579 0.833 0.333 CB 0.828 X: 6 3.271 1.200 0.920 0.508 0.600 0.400 C 1.049 Y: 7 2.956 1.434 0.134 0.493 0.667 0.500 O 1.121 Z: 7 2.948 1.714 0.254 0.302 0.500 0.500 CA 1.396 7 residues pruned to eliminate duplicates Z: 9 2.123 1.384 0.353 0.318 0.500 0.500 O 0.980 5 residues pruned to eliminate duplicates 8 1.338 1.292 0.399 0.269 0.429 0.286 CB 0.849 ? Z: 7 3.433 1.224 0.676 0.366 0.833 0.333 N 0.947 7 residues pruned to eliminate duplicates Z: 7 5.207 1.446 0.696 0.740 1.000 0.667 CB 0.699 6 1.596 1.296 0.448 0.440 0.600 0.600 CB 0.674 ? 6 1.641 1.100 0.121 0.518 0.800 0.400 C 0.731 ? Z: 7 2.659 1.509 0.217 0.116 0.833 0.500 CB 1.152 Z: 10 2.869 1.417 0.245 0.512 0.667 0.222 CB 0.804 Z: 12 2.941 1.258 0.524 0.166 0.636 0.364 C 1.092 Z: 13 6.840 1.491 0.660 0.315 0.833 0.333 N 1.175 6 1.947 1.005 0.359 0.813 0.800 0.600 N 0.607 ? 7 1.566 1.449 0.399 0.132 0.500 0.167 CB 0.997 ? Z: 6 9.474 1.746 0.874 0.632 0.800 0.600 CB 1.429 7 residues pruned to eliminate duplicates Z: 9 2.241 1.589 0.421 0.336 0.625 0.500 CB 0.672 Z: 6 5.818 1.943 0.015 0.332 1.000 0.400 CB 1.585 6 residues pruned to eliminate duplicates 6 1.429 1.254 -0.133 0.467 0.600 0.400 N 1.014 ? 6 1.129 1.379 0.097 0.298 0.600 0.200 CB 0.698 ? Z: 8 3.940 1.842 0.166 0.280 0.714 0.571 N 1.245 9 residues pruned to eliminate duplicates 7 1.867 1.193 0.536 0.311 0.667 0.333 CB 0.770 ? Z: 6 3.314 1.623 1.035 0.296 0.600 0.600 O 0.940 Z: 10 6.526 1.637 0.290 0.489 0.778 0.778 CB 1.339 Z: 9 5.201 1.591 0.543 0.293 0.750 0.375 CB 1.260 9 residues pruned to eliminate duplicates Z: 6 3.093 1.349 0.383 0.171 1.000 0.600 C 1.104 6 1.239 1.184 0.291 0.382 0.600 0.600 CB 0.686 ? Z: 13 3.827 1.453 0.475 0.204 0.750 0.417 CB 0.977 Z: 6 2.696 1.403 0.721 0.563 0.800 0.400 CB 0.587 6 1.739 1.166 0.414 0.343 0.800 0.400 N 0.699 ? Using tripeptides from previous cycle as seeds 7 1.335 1.412 0.499 0.386 0.500 0.167 CB 0.581 ? Z: 7 2.732 1.676 0.449 0.316 0.500 0.333 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 4.644 1.617 0.346 0.524 0.800 0.200 CA 1.165 Z: 6 4.982 1.782 0.536 0.193 0.800 0.400 N 1.467 6 residues pruned to eliminate duplicates Z: 7 2.363 1.063 0.915 0.471 0.833 0.333 CB 0.586 Z: 10 6.440 1.498 0.656 0.395 0.889 0.667 N 1.087 Z: 8 13.146 1.697 0.865 0.777 1.000 0.857 O 1.230 8 residues pruned to eliminate duplicates Z: 7 12.120 1.842 0.926 0.507 1.000 0.500 CA 1.385 8 residues pruned to eliminate duplicates Z: 8 10.319 1.682 1.083 0.748 0.857 0.857 N 1.041 8 residues pruned to eliminate duplicates Z: 6 10.847 1.895 0.690 0.788 0.800 0.600 CB 1.469 6 residues pruned to eliminate duplicates Z: 9 4.264 1.759 0.280 0.307 0.625 0.500 CB 1.327 Z: 7 4.174 1.244 0.439 0.512 1.000 0.667 C 0.941 5 residues pruned to eliminate duplicates Z: 6 3.873 1.536 0.377 0.442 0.800 0.200 CB 1.087 4 residues pruned to eliminate duplicates Z: 7 8.284 1.569 0.567 0.746 0.833 0.667 CA 1.325 Z: 7 4.304 1.572 0.523 0.684 0.833 0.667 CB 0.743 7 residues pruned to eliminate duplicates Z: 7 3.440 1.629 0.202 0.523 1.000 0.667 N 0.701 Z: 6 6.137 1.628 0.726 0.618 1.000 0.600 N 0.873 6 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 6 E: 6 F: 7 G: 7 H: 7 I: 10 J: 7 K: 7 L: 6 M: 11 N: 13 O: 7 CC for partial structure against native data = 7.06 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.472, Connect. = 0.606 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.634 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.669 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.683 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.693 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.700 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.705 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.709 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.713 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.715 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3140 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 562 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.509 1.918 0.788 0.724 0.667 0.667 CB 1.242 B: 9 9.891 1.846 0.421 0.763 1.000 0.625 CB 1.056 C: 9 5.862 1.916 0.110 0.482 0.750 0.375 N 1.323 D: 6 12.016 2.125 0.311 0.610 1.000 0.400 CB 1.739 6 residues pruned to eliminate duplicates E: 6 10.556 2.190 0.561 0.741 0.800 0.600 N 1.391 F: 7 3.843 1.855 0.252 0.378 0.833 0.500 N 0.923 G: 7 7.409 1.527 0.691 0.762 1.000 0.667 CB 0.928 H: 9 10.827 1.843 0.124 0.735 1.000 0.625 N 1.496 15 residues pruned to eliminate duplicates I: 6 4.157 1.612 0.764 0.420 0.800 0.400 CB 0.889 J: 9 8.428 1.809 0.422 0.619 0.875 0.500 CB 1.184 K: 9 4.252 1.609 0.184 0.298 0.750 0.375 N 1.318 L: 6 5.588 1.414 0.294 0.725 1.000 0.600 CB 1.115 M: 7 12.209 2.238 0.227 0.697 0.833 0.667 N 1.819 12 residues pruned to eliminate duplicates N: 8 3.909 1.528 0.373 0.327 0.857 0.429 CB 0.994 O: 6 6.972 1.796 0.116 0.723 1.000 0.800 O 1.272 P: 6 4.747 1.336 0.754 0.299 1.000 0.400 N 1.133 Q: 6 3.329 1.518 0.072 0.300 1.000 0.800 CA 1.144 R: 7 13.775 2.088 0.386 0.824 1.000 0.500 N 1.468 7 residues pruned to eliminate duplicates S: 13 5.030 1.463 0.435 0.162 0.917 0.333 CB 1.139 5 residues pruned to eliminate duplicates T: 10 4.635 1.367 0.289 0.480 0.889 0.333 O 1.007 7 residues pruned to eliminate duplicates U: 6 5.593 1.651 0.352 0.864 1.000 1.000 N 0.822 V: 6 6.885 1.954 0.224 0.526 0.800 0.600 N 1.569 6 1.275 1.466 0.044 0.475 0.800 0.400 CB 0.477 ? W: 7 4.096 1.913 0.935 0.418 0.500 0.167 CB 0.984 X: 10 3.310 1.547 0.647 0.286 0.556 0.222 CB 0.992 Y: 9 7.822 1.993 0.385 0.243 0.875 0.500 CB 1.542 Z: 6 2.491 1.228 0.446 0.283 0.800 0.600 N 1.001 Z: 7 3.513 1.437 0.076 0.441 0.833 0.667 CB 1.183 Z: 9 4.357 1.742 0.486 0.358 0.750 0.500 CB 0.925 9 residues pruned to eliminate duplicates Z: 7 4.551 1.692 0.199 0.353 0.833 0.333 O 1.288 6 residues pruned to eliminate duplicates Z: 7 5.819 1.718 0.491 0.600 0.833 0.667 CB 1.012 Z: 8 3.664 1.653 0.331 0.339 0.714 0.571 CB 1.050 Z: 6 5.711 1.763 0.470 0.332 0.800 0.600 O 1.482 6 residues pruned to eliminate duplicates Z: 6 3.298 1.590 -0.338 0.606 1.000 0.800 CB 1.268 6 1.356 1.830 0.299 0.282 0.600 0.400 CB 0.544 ? Z: 7 2.335 1.531 0.227 0.461 0.833 0.500 CB 0.634 Z: 11 8.596 1.670 0.673 0.507 0.800 0.600 CB 1.208 Z: 6 3.688 1.552 0.251 0.372 0.800 0.400 O 1.219 Z: 10 4.750 1.581 0.570 0.478 0.667 0.444 CB 0.978 Z: 7 6.240 1.650 0.238 0.549 1.000 0.833 CB 1.189 Z: 6 2.895 1.858 0.409 0.204 0.600 0.400 CB 1.171 Z: 6 5.607 1.683 0.333 0.751 1.000 0.600 CB 0.894 8 residues pruned to eliminate duplicates Z: 10 3.440 1.511 0.374 0.286 0.778 0.444 CB 0.904 4 residues pruned to eliminate duplicates Z: 7 2.847 1.510 0.372 0.341 0.667 0.667 N 1.001 6 0.934 0.990 0.502 0.658 0.800 0.600 CB 0.303 ? 6 1.706 1.212 0.372 0.491 0.800 0.600 N 0.579 ? Z: 6 2.967 1.260 0.383 0.321 1.000 0.400 CB 0.928 Z: 7 4.202 1.449 0.972 0.360 0.667 0.333 N 1.047 Z: 14 4.300 1.569 0.407 0.247 0.692 0.231 CB 1.044 Z: 10 4.812 1.766 0.185 0.324 0.889 0.667 CB 1.046 6 residues pruned to eliminate duplicates Z: 10 3.972 1.374 0.324 0.290 0.889 0.333 CB 1.037 Z: 6 3.027 1.546 0.256 0.224 0.800 0.600 O 1.204 6 residues pruned to eliminate duplicates 6 1.994 1.337 1.170 0.612 0.600 0.600 O 0.461 ? Z: 12 3.427 1.453 -0.001 0.425 0.909 0.273 CB 0.847 Z: 8 4.467 1.344 0.652 0.511 0.857 0.429 N 0.877 Z: 6 2.150 1.152 0.274 0.490 0.800 0.600 CB 0.828 Z: 7 2.584 1.712 0.104 0.360 0.667 0.500 N 0.974 Z: 9 4.345 1.335 0.635 0.439 0.875 0.250 N 0.857 8 1.930 1.436 0.334 0.217 0.429 0.286 O 1.239 ? Z: 7 4.205 1.499 0.881 0.645 0.833 0.333 CB 0.638 Z: 11 2.988 1.656 0.440 0.170 0.600 0.200 CB 0.986 Z: 6 3.144 1.264 0.635 0.294 0.800 0.600 C 1.070 Z: 11 2.534 1.686 0.081 0.282 0.500 0.300 CB 1.124 11 residues pruned to eliminate duplicates Z: 6 2.899 1.264 0.655 0.425 0.800 0.600 CB 0.837 Z: 7 2.593 1.608 0.053 0.388 0.667 0.167 N 1.056 7 1.649 1.002 0.161 0.364 0.833 0.500 N 0.804 ? Z: 6 2.411 1.214 0.550 0.298 0.800 0.600 N 0.897 Using tripeptides from previous cycle as seeds Z: 6 3.725 1.894 0.291 0.100 0.800 0.200 N 1.420 6 residues pruned to eliminate duplicates Z: 8 6.589 1.940 0.399 0.459 0.714 0.571 CB 1.340 7 residues pruned to eliminate duplicates Z: 6 4.743 1.557 0.773 0.360 1.000 0.800 CB 0.894 7 residues pruned to eliminate duplicates Z: 6 4.987 1.934 0.391 0.221 0.800 0.200 CA 1.437 Z: 6 6.266 2.065 0.237 0.449 0.800 0.400 N 1.445 Z: 6 4.560 1.843 0.591 0.366 0.600 0.400 CA 1.338 6 residues pruned to eliminate duplicates Z: 6 5.985 1.882 0.609 0.306 0.800 0.600 N 1.371 6 residues pruned to eliminate duplicates Z: 6 6.171 1.873 0.587 0.298 0.800 0.400 N 1.453 6 residues pruned to eliminate duplicates Z: 7 3.996 1.670 0.611 0.320 0.833 0.167 N 0.888 6 residues pruned to eliminate duplicates Z: 6 3.483 1.874 0.339 0.159 0.600 0.600 CA 1.570 6 residues pruned to eliminate duplicates Z: 9 6.046 1.993 0.427 0.300 0.750 0.500 N 1.252 9 residues pruned to eliminate duplicates Z: 6 2.988 1.441 0.853 0.301 0.800 0.600 CA 0.780 6 residues pruned to eliminate duplicates Z: 6 2.818 1.342 0.478 0.303 0.800 0.200 CB 0.989 Z: 6 4.932 1.757 0.131 0.603 0.800 0.800 CB 1.258 Z: 6 4.321 1.537 0.704 0.406 0.800 0.400 CB 1.018 6 residues pruned to eliminate duplicates Z: 11 8.101 1.872 0.195 0.507 0.800 0.300 N 1.422 17 residues pruned to eliminate duplicates Z: 7 4.542 1.907 0.269 0.444 0.833 0.167 CB 0.974 7 residues pruned to eliminate duplicates Z: 7 4.888 1.930 0.133 0.489 0.667 0.167 CB 1.384 5 residues pruned to eliminate duplicates Z: 7 7.854 1.852 0.187 0.515 1.000 0.333 CA 1.437 8 residues pruned to eliminate duplicates Z: 7 5.244 1.445 0.667 0.629 0.833 0.333 O 0.944 Z: 11 17.563 1.897 0.575 0.704 1.000 0.600 CB 1.544 14 residues pruned to eliminate duplicates Z: 10 15.501 1.793 0.793 0.734 0.889 0.444 CB 1.465 10 residues pruned to eliminate duplicates Z: 12 7.668 1.861 0.498 0.396 0.727 0.273 CB 1.272 12 residues pruned to eliminate duplicates Z: 9 6.752 1.829 0.493 0.591 1.000 0.625 CB 0.802 9 residues pruned to eliminate duplicates Z: 8 9.194 2.036 0.614 0.644 0.857 0.857 CB 1.079 8 residues pruned to eliminate duplicates Z: 10 6.484 1.761 0.200 0.420 0.889 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 7 8.730 1.877 0.376 0.454 1.000 0.500 CB 1.446 Z: 7 7.636 1.939 0.263 0.577 1.000 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 6 4.822 1.615 0.123 0.584 1.000 0.600 N 1.097 6 residues pruned to eliminate duplicates Z: 11 3.616 1.928 0.027 0.262 0.600 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 12 6.044 1.906 0.212 0.340 0.636 0.545 CB 1.477 19 residues pruned to eliminate duplicates Z: 8 7.765 1.705 0.558 0.602 0.857 0.571 N 1.170 11 residues pruned to eliminate duplicates Z: 6 8.449 1.563 0.983 0.697 0.800 0.400 CA 1.272 6 residues pruned to eliminate duplicates Z: 9 10.028 1.962 0.571 0.571 0.750 0.375 N 1.432 9 residues pruned to eliminate duplicates Z: 10 8.628 2.042 0.648 0.468 0.778 0.444 CB 1.135 10 residues pruned to eliminate duplicates Z: 8 9.403 2.233 0.608 0.605 0.571 0.571 CB 1.567 8 residues pruned to eliminate duplicates Z: 7 8.469 2.074 0.241 0.670 0.833 0.667 CB 1.377 7 residues pruned to eliminate duplicates Z: 7 9.846 2.078 0.469 0.556 0.833 0.500 CB 1.497 7 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 6 E: 7 F: 10 G: 6 H: 6 I: 7 J: 6 K: 9 L: 6 M: 9 N: 7 O: 11 P: 15 Q: 8 CC for partial structure against native data = 8.18 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.505, Connect. = 0.615 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.630, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.624, Connect. = 0.696 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.703 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3024 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 553 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 16.120 2.228 0.631 0.760 0.875 0.875 CB 1.423 B: 8 14.375 2.086 0.447 0.836 1.000 0.571 N 1.347 7 residues pruned to eliminate duplicates C: 8 8.437 1.955 0.376 0.383 0.857 0.429 CB 1.566 D: 10 6.767 1.888 0.361 0.462 0.667 0.444 CB 1.369 E: 9 16.138 2.361 0.715 0.720 0.875 0.500 CB 1.320 9 residues pruned to eliminate duplicates F: 10 6.051 2.090 0.320 0.316 0.667 0.444 CB 1.344 G: 7 12.277 2.250 0.257 0.661 0.833 0.833 CA 1.832 7 residues pruned to eliminate duplicates H: 9 9.410 2.201 0.458 0.357 0.750 0.625 N 1.613 10 residues pruned to eliminate duplicates I: 7 12.021 2.055 0.871 0.708 0.833 0.667 CB 1.268 J: 9 5.913 1.742 0.333 0.416 0.875 0.375 CB 1.123 K: 7 11.739 1.999 0.475 0.610 1.000 0.667 CB 1.464 9 residues pruned to eliminate duplicates L: 11 4.624 1.685 0.319 0.290 0.800 0.600 CB 1.041 M: 6 3.962 1.573 0.288 0.824 0.800 0.800 CB 0.826 N: 9 5.783 2.132 -0.012 0.477 0.750 0.375 CB 1.326 10 residues pruned to eliminate duplicates O: 7 3.724 1.785 0.088 0.392 0.667 0.500 CB 1.317 P: 6 7.207 1.975 0.300 0.544 0.800 0.800 CA 1.503 Q: 7 4.504 1.332 0.633 0.872 1.000 1.000 O 0.616 6 residues pruned to eliminate duplicates R: 8 10.771 2.386 0.268 0.767 0.714 0.714 N 1.488 9 residues pruned to eliminate duplicates S: 6 8.081 1.974 0.547 0.582 0.800 0.400 CB 1.368 T: 6 8.462 1.751 0.319 0.626 1.000 0.600 N 1.455 U: 8 6.622 1.783 0.305 0.435 0.857 0.429 N 1.341 V: 8 7.384 1.636 0.682 0.416 1.000 0.429 CB 1.107 W: 7 3.460 1.678 -0.151 0.479 0.833 0.333 CB 1.215 X: 6 10.963 2.076 0.493 0.736 1.000 1.000 CB 1.280 Y: 11 9.960 1.827 0.250 0.640 0.800 0.500 CB 1.512 Z: 11 4.941 1.834 -0.006 0.390 0.800 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 6 5.123 2.127 0.558 0.754 0.800 0.400 CB 0.689 Z: 7 6.277 1.909 0.304 0.544 0.833 0.500 CB 1.183 Z: 7 3.865 1.762 0.194 0.570 0.667 0.667 CB 1.051 Z: 7 9.677 1.921 0.499 0.667 0.833 0.833 CB 1.412 7 residues pruned to eliminate duplicates Z: 7 4.800 1.790 0.129 0.320 0.833 0.500 CB 1.418 Z: 7 4.950 1.856 0.190 0.397 0.833 0.333 CB 1.224 6 residues pruned to eliminate duplicates Z: 13 5.769 1.813 0.360 0.341 0.667 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 6 5.585 1.792 0.204 0.696 0.800 0.600 CB 1.210 Z: 9 5.388 1.835 0.145 0.445 0.875 0.375 CB 1.096 Z: 6 5.220 1.243 1.095 0.789 1.000 1.000 O 0.696 Z: 6 3.431 1.641 0.401 0.564 0.800 0.600 CB 0.784 Z: 6 4.050 1.944 0.052 0.468 0.800 0.600 CB 1.143 Z: 7 6.201 1.680 0.827 0.499 1.000 0.667 CB 0.825 Z: 7 6.129 1.675 0.891 0.724 0.667 0.667 N 0.968 Z: 6 6.943 1.866 0.664 0.486 0.800 0.600 CB 1.268 Z: 17 6.117 1.754 0.155 0.323 0.750 0.438 CB 1.222 34 residues pruned to eliminate duplicates Z: 7 5.384 1.872 0.185 0.489 0.833 0.333 CB 1.201 7 residues pruned to eliminate duplicates Z: 6 3.110 1.705 0.217 0.444 0.600 0.400 CB 1.183 Z: 8 5.866 2.001 0.454 0.315 0.857 0.429 CB 1.091 8 residues pruned to eliminate duplicates Z: 7 3.178 1.750 -0.337 0.662 0.833 0.833 CB 1.155 Z: 7 6.138 1.518 0.518 0.464 0.833 0.667 O 1.354 7 residues pruned to eliminate duplicates Z: 7 5.547 1.590 0.660 0.396 0.833 0.500 CB 1.150 Z: 9 23.489 2.406 0.906 0.752 0.875 0.375 CB 1.653 9 residues pruned to eliminate duplicates Z: 8 2.592 1.508 0.289 0.241 0.857 0.571 CB 0.793 6 residues pruned to eliminate duplicates Z: 9 9.733 1.726 0.663 0.748 1.000 0.375 CB 0.961 6 residues pruned to eliminate duplicates Z: 7 2.708 1.332 0.033 0.400 1.000 0.500 O 0.893 Z: 6 2.411 1.312 0.523 0.299 1.000 0.400 CB 0.675 Z: 7 4.520 1.143 0.701 0.683 1.000 0.833 O 0.802 Z: 6 4.051 1.339 0.482 0.536 1.000 0.600 O 0.881 Z: 9 6.816 1.945 0.885 0.285 0.625 0.375 N 1.339 Z: 8 7.854 1.760 0.523 0.568 0.857 0.571 CB 1.209 6 residues pruned to eliminate duplicates Z: 6 3.578 1.434 0.277 0.483 0.800 0.600 N 1.112 Z: 8 5.059 1.328 0.809 0.364 0.857 0.429 CB 1.075 Z: 10 11.058 1.716 0.472 0.813 1.000 1.000 N 1.111 10 residues pruned to eliminate duplicates 7 1.364 1.216 0.339 0.318 0.833 0.667 CB 0.502 ? Z: 9 7.802 1.944 0.002 0.453 1.000 0.500 CB 1.486 8 residues pruned to eliminate duplicates Z: 6 2.548 1.250 0.139 0.434 0.800 0.600 N 1.071 Z: 11 7.095 1.972 0.585 0.420 0.600 0.400 CB 1.299 11 residues pruned to eliminate duplicates Z: 8 3.571 1.289 0.398 0.314 1.000 0.571 CB 0.920 Z: 6 2.084 1.713 -0.081 0.203 0.600 0.400 CB 1.404 Z: 9 11.206 1.995 0.997 0.286 0.875 0.375 N 1.446 Z: 7 6.271 2.215 -0.077 0.379 0.833 0.667 N 1.709 7 residues pruned to eliminate duplicates Z: 6 3.158 1.314 0.303 0.672 0.800 0.800 CB 0.879 Z: 6 3.929 1.474 0.040 0.661 1.000 0.400 N 0.987 6 1.963 1.256 0.434 0.484 0.800 0.800 CB 0.619 ? Z: 6 2.377 1.115 0.549 0.456 0.800 0.600 CB 0.805 Z: 7 2.221 1.496 0.493 0.247 0.667 0.500 CB 0.815 Z: 7 3.605 1.349 0.772 0.445 0.667 0.000 N 0.978 Z: 9 3.514 1.627 0.371 0.136 0.875 0.500 CB 1.001 9 residues pruned to eliminate duplicates Z: 9 2.286 1.057 0.256 0.366 0.875 0.375 N 0.803 Z: 9 3.796 1.580 0.475 0.230 0.625 0.375 O 1.263 6 1.630 1.032 1.079 0.237 0.600 0.200 CA 0.768 ? Z: 7 3.859 1.544 0.145 0.440 0.833 0.500 N 1.138 Z: 10 2.487 1.419 0.364 0.394 0.667 0.556 CB 0.719 Using tripeptides from previous cycle as seeds Z: 17 4.305 1.739 0.165 0.191 0.688 0.188 CB 1.118 17 residues pruned to eliminate duplicates Z: 6 5.209 1.863 0.124 0.479 0.800 0.600 N 1.419 Z: 6 4.418 1.966 -0.081 0.558 0.800 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 6 4.406 1.866 0.326 0.470 0.800 0.200 CB 1.026 12 residues pruned to eliminate duplicates Z: 6 3.814 1.546 0.318 0.421 1.000 0.400 N 0.908 Z: 6 6.356 1.440 0.672 0.790 1.000 0.800 N 0.916 6 residues pruned to eliminate duplicates Z: 6 7.061 1.467 0.661 0.797 1.000 0.800 N 1.000 6 residues pruned to eliminate duplicates Z: 8 5.653 1.547 0.313 0.549 0.857 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 7 6.700 1.933 0.142 0.394 0.833 0.333 CB 1.664 Z: 6 5.648 1.855 0.542 0.439 0.800 0.400 O 1.175 7 residues pruned to eliminate duplicates Z: 6 4.318 1.804 0.693 0.178 0.600 0.000 O 1.553 6 residues pruned to eliminate duplicates Z: 8 5.158 1.941 0.642 0.324 0.714 0.286 N 1.039 14 residues pruned to eliminate duplicates Z: 6 3.389 1.369 0.472 0.567 1.000 0.400 N 0.705 Z: 6 4.277 1.864 0.240 0.198 0.800 0.200 CA 1.482 Z: 6 8.312 1.858 0.390 0.699 1.000 0.600 CB 1.201 5 residues pruned to eliminate duplicates Z: 7 10.924 1.791 0.368 0.835 1.000 0.667 CB 1.363 8 residues pruned to eliminate duplicates Z: 8 6.462 1.819 0.592 0.619 0.714 0.429 CB 1.055 8 residues pruned to eliminate duplicates Z: 10 10.912 1.728 0.900 0.632 0.778 0.556 N 1.258 8 residues pruned to eliminate duplicates Z: 8 8.217 1.585 0.343 0.612 1.000 0.286 CB 1.313 8 residues pruned to eliminate duplicates Z: 7 12.121 1.927 1.039 0.627 0.833 0.500 CB 1.340 8 residues pruned to eliminate duplicates Z: 6 3.989 1.860 0.113 0.248 1.000 0.400 CB 1.152 6 residues pruned to eliminate duplicates Z: 10 6.721 2.153 0.443 0.312 0.667 0.333 CB 1.331 10 residues pruned to eliminate duplicates Z: 10 5.258 2.033 0.321 0.196 0.667 0.556 CB 1.407 10 residues pruned to eliminate duplicates Z: 10 4.209 2.043 0.433 0.157 0.667 0.556 N 1.093 10 residues pruned to eliminate duplicates Z: 9 7.467 2.233 0.186 0.286 0.875 0.750 CB 1.448 9 residues pruned to eliminate duplicates Z: 9 6.111 2.162 0.282 0.237 0.750 0.625 N 1.411 9 residues pruned to eliminate duplicates Z: 9 9.919 2.215 0.689 0.288 0.875 0.625 N 1.359 9 residues pruned to eliminate duplicates Z: 7 4.767 1.494 0.387 0.509 0.833 0.333 N 1.118 6 residues pruned to eliminate duplicates Z: 11 14.872 1.816 0.391 0.704 1.000 0.600 N 1.547 11 residues pruned to eliminate duplicates Z: 10 9.397 1.866 0.173 0.687 0.889 0.556 CB 1.356 10 residues pruned to eliminate duplicates Z: 12 12.027 1.851 0.501 0.586 0.909 0.455 CB 1.323 12 residues pruned to eliminate duplicates Z: 11 11.730 1.887 0.272 0.578 1.000 0.700 CB 1.434 11 residues pruned to eliminate duplicates Z: 8 5.673 1.818 -0.048 0.688 0.857 0.857 CB 1.217 8 residues pruned to eliminate duplicates Z: 9 5.765 1.813 0.217 0.638 0.750 0.500 CB 1.082 9 residues pruned to eliminate duplicates Z: 10 5.956 1.824 0.068 0.639 0.889 0.444 CB 1.007 10 residues pruned to eliminate duplicates Z: 8 5.754 1.804 0.363 0.658 0.857 0.429 CB 0.892 8 residues pruned to eliminate duplicates Z: 8 6.351 2.059 0.017 0.427 0.857 0.143 CB 1.443 8 residues pruned to eliminate duplicates Z: 8 9.575 2.086 0.119 0.654 1.000 0.714 CB 1.343 9 residues pruned to eliminate duplicates Z: 7 8.498 1.979 0.005 0.689 1.000 0.500 CB 1.466 7 residues pruned to eliminate duplicates Z: 9 6.199 1.886 0.107 0.455 1.000 0.375 CB 1.099 9 residues pruned to eliminate duplicates Z: 13 7.857 1.882 0.100 0.401 0.917 0.500 N 1.326 8 residues pruned to eliminate duplicates Z: 8 7.343 1.943 0.075 0.432 1.000 0.286 CB 1.425 8 residues pruned to eliminate duplicates Z: 9 4.953 1.851 0.050 0.409 0.625 0.375 O 1.586 9 residues pruned to eliminate duplicates Z: 13 8.190 1.976 0.154 0.324 0.833 0.417 N 1.510 11 residues pruned to eliminate duplicates Z: 8 8.297 1.668 0.801 0.487 0.857 0.429 N 1.234 7 residues pruned to eliminate duplicates Z: 7 7.664 1.670 1.009 0.550 0.833 0.667 N 1.066 7 residues pruned to eliminate duplicates Z: 6 4.705 1.729 1.156 0.298 0.600 0.000 N 1.179 6 residues pruned to eliminate duplicates Z: 6 8.724 1.829 1.305 0.492 0.800 0.400 N 1.166 6 residues pruned to eliminate duplicates Z: 9 5.884 2.163 0.701 0.283 0.500 0.250 CB 1.443 7 residues pruned to eliminate duplicates Z: 9 14.227 2.267 0.569 0.724 0.750 0.500 N 1.541 9 residues pruned to eliminate duplicates Z: 7 5.916 2.452 -0.058 0.542 0.833 0.667 N 1.205 7 residues pruned to eliminate duplicates Z: 8 7.948 1.977 0.419 0.511 0.714 0.571 CB 1.483 8 residues pruned to eliminate duplicates Z: 9 10.988 2.269 0.694 0.432 0.875 0.625 N 1.239 9 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 6 E: 14 F: 8 G: 7 H: 7 I: 8 J: 6 K: 7 L: 6 M: 10 N: 9 O: 8 P: 8 Q: 11 R: 16 CC for partial structure against native data = 8.84 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.511, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.598, Connect. = 0.645 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.679 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.691 for dens.mod. cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.699 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.706 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.710 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3014 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 546 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.722 1.981 0.835 0.463 0.800 0.600 CB 1.073 B: 9 6.188 2.161 0.081 0.251 0.750 0.625 CB 1.662 C: 13 4.087 1.705 0.292 0.246 0.667 0.333 CB 1.076 5 residues pruned to eliminate duplicates D: 7 6.414 2.260 0.105 0.296 0.833 0.833 N 1.581 7 residues pruned to eliminate duplicates E: 6 6.605 2.081 0.332 0.407 0.800 0.400 CB 1.468 6 residues pruned to eliminate duplicates F: 6 4.268 1.919 0.379 0.605 0.800 0.400 CB 0.816 G: 7 4.744 1.757 0.545 0.346 0.667 0.500 CB 1.265 H: 9 5.199 1.585 0.618 0.310 0.750 0.625 CB 1.181 I: 7 7.481 1.920 0.627 0.320 1.000 0.500 CB 1.192 J: 11 6.234 1.694 0.231 0.568 0.700 0.400 CB 1.264 K: 9 7.254 1.909 0.606 0.490 0.750 0.500 CB 1.127 L: 8 6.982 1.755 -0.028 0.679 1.000 0.429 N 1.312 M: 6 6.901 1.939 0.542 0.406 0.800 0.400 N 1.425 N: 7 5.208 1.689 0.060 0.773 0.833 0.667 CB 1.120 O: 7 6.041 1.787 0.777 0.249 0.833 0.333 CB 1.243 P: 15 5.280 1.787 0.221 0.402 0.714 0.429 CB 1.004 11 residues pruned to eliminate duplicates Q: 6 6.326 2.079 0.513 0.406 0.800 0.400 CB 1.240 R: 7 3.083 1.852 -0.024 0.310 0.667 0.333 O 1.289 S: 6 3.004 1.334 0.252 0.436 1.000 0.400 CB 0.859 T: 6 7.676 1.634 0.715 0.781 1.000 0.600 CB 0.956 U: 8 4.501 1.802 0.677 0.384 0.429 0.286 CB 1.486 8 residues pruned to eliminate duplicates V: 8 2.232 1.403 0.287 0.356 0.714 0.571 O 0.765 W: 8 3.769 1.849 0.253 0.365 0.714 0.429 CB 0.995 X: 6 4.802 1.892 0.042 0.421 0.800 0.600 N 1.479 5 residues pruned to eliminate duplicates Y: 10 5.351 1.919 0.125 0.424 0.778 0.556 CB 1.150 7 residues pruned to eliminate duplicates Z: 6 6.233 1.349 0.667 0.736 1.000 0.800 CA 1.003 Z: 8 5.126 1.824 0.121 0.330 0.857 0.429 CB 1.333 7 residues pruned to eliminate duplicates Z: 7 4.020 2.126 -0.070 0.278 0.833 0.500 CB 1.279 7 residues pruned to eliminate duplicates Z: 7 5.836 1.672 0.323 0.443 0.833 0.333 C 1.370 Z: 8 3.720 1.552 0.713 0.287 0.714 0.571 O 0.941 Z: 13 6.170 1.639 0.607 0.340 0.667 0.417 CB 1.208 13 residues pruned to eliminate duplicates Z: 6 3.596 1.477 0.081 0.611 1.000 0.600 O 0.906 6 1.733 1.410 0.231 0.590 0.800 0.600 CB 0.512 ? Z: 6 4.771 1.759 0.864 0.282 0.600 0.400 N 1.387 Z: 6 2.621 1.492 0.610 0.293 0.600 0.400 CB 1.026 Z: 8 2.939 1.346 0.426 0.159 0.857 0.429 CB 1.025 Z: 6 5.150 1.447 0.828 0.481 1.000 0.600 CB 0.888 7 1.548 1.334 -0.057 0.307 1.000 0.333 CB 0.622 ? Z: 7 4.235 1.936 -0.028 0.666 0.833 0.667 CB 0.946 7 residues pruned to eliminate duplicates Z: 7 3.989 1.667 0.175 0.620 0.833 0.833 CB 0.891 Z: 8 4.840 2.006 0.158 0.332 1.000 0.857 CB 0.947 Z: 10 7.697 1.785 0.756 0.455 0.889 0.556 CB 0.964 Z: 6 10.082 1.806 0.373 0.747 1.000 0.800 N 1.459 13 residues pruned to eliminate duplicates 6 1.970 1.364 0.700 0.293 0.400 0.400 N 1.198 ? Z: 10 3.464 1.349 0.396 0.263 0.778 0.444 CA 1.033 10 residues pruned to eliminate duplicates Z: 7 2.876 1.695 0.404 0.114 0.667 0.333 CB 1.205 Z: 8 2.229 1.550 0.482 0.363 0.714 0.286 CB 0.595 Z: 7 6.047 2.135 0.030 0.303 0.833 0.333 N 1.679 Z: 8 7.133 1.830 0.308 0.675 0.857 0.857 N 1.118 8 residues pruned to eliminate duplicates Z: 6 4.180 1.587 0.397 0.534 0.800 0.600 CA 1.019 Z: 6 5.333 1.720 0.035 0.452 1.000 0.600 C 1.408 Z: 7 6.236 1.910 0.264 0.324 0.833 0.333 O 1.535 6 residues pruned to eliminate duplicates Z: 9 6.268 1.903 0.284 0.423 0.750 0.625 N 1.311 8 residues pruned to eliminate duplicates Z: 8 6.143 1.591 0.768 0.617 1.000 0.571 CB 0.739 Z: 8 3.386 1.689 0.443 0.388 0.714 0.429 N 0.828 Z: 7 3.461 1.392 0.290 0.846 1.000 0.833 CB 0.585 Z: 8 4.061 1.407 0.328 0.319 1.000 0.429 CB 1.004 Z: 8 4.592 1.701 0.410 0.448 0.857 0.429 CB 0.890 8 1.629 1.407 0.649 0.071 0.571 0.286 CB 0.813 ? Z: 8 3.260 1.865 0.478 0.450 0.429 0.286 CB 1.098 Z: 7 3.700 1.672 0.233 0.524 0.667 0.500 CB 1.073 Z: 6 7.239 1.589 0.611 0.736 1.000 0.600 N 1.023 7 1.512 1.353 0.618 0.249 0.667 0.500 N 0.565 ? Z: 6 2.191 1.390 0.171 0.420 0.800 0.400 CB 0.818 Z: 7 2.976 1.601 0.641 0.354 0.833 0.667 CB 0.650 Z: 6 2.443 1.235 0.151 0.461 1.000 0.400 CB 0.800 Z: 8 3.179 1.587 0.368 0.329 0.714 0.286 CB 0.934 8 residues pruned to eliminate duplicates 6 1.746 1.230 0.491 0.299 0.600 0.400 CB 0.889 ? Z: 9 2.781 1.515 0.231 0.331 0.750 0.500 CB 0.846 7 1.867 1.515 0.204 0.412 0.667 0.500 CB 0.687 ? Z: 9 8.430 1.838 0.522 0.412 0.875 0.375 CB 1.335 7 residues pruned to eliminate duplicates Z: 7 5.347 1.694 0.129 0.414 1.000 0.500 N 1.248 Z: 9 4.219 1.291 0.667 0.461 0.875 0.500 N 0.824 Z: 6 6.410 1.905 0.480 0.464 0.800 0.400 CB 1.318 Z: 8 2.526 1.289 0.560 0.406 0.714 0.571 CB 0.734 Z: 6 2.280 1.050 0.542 0.487 0.800 0.600 CB 0.798 Z: 8 3.418 1.704 0.378 0.287 0.571 0.429 CB 1.224 Using tripeptides from previous cycle as seeds Z: 6 2.636 1.830 0.152 0.346 0.800 0.400 CB 0.827 6 residues pruned to eliminate duplicates Z: 10 4.533 1.831 0.405 0.348 0.556 0.556 N 1.247 9 residues pruned to eliminate duplicates Z: 6 2.649 1.674 0.065 0.322 1.000 0.600 CB 0.809 Z: 6 2.441 1.633 0.018 0.100 1.000 0.400 CB 1.094 6 residues pruned to eliminate duplicates Z: 10 5.035 2.087 0.248 0.178 0.667 0.222 CB 1.425 10 residues pruned to eliminate duplicates 6 1.879 1.731 0.375 0.147 0.600 0.400 N 0.909 ? Z: 6 4.851 1.814 0.518 0.296 0.800 0.200 N 1.237 6 residues pruned to eliminate duplicates Z: 10 7.356 2.113 0.535 0.294 0.778 0.444 CB 1.224 20 residues pruned to eliminate duplicates 6 1.962 1.105 0.453 0.311 1.000 0.600 CB 0.674 ? Z: 8 12.726 1.829 0.512 0.781 1.000 0.571 CB 1.358 Z: 7 13.545 2.039 0.519 0.634 1.000 0.333 CB 1.576 7 residues pruned to eliminate duplicates Z: 7 8.592 2.029 0.329 0.445 1.000 0.667 CB 1.377 7 residues pruned to eliminate duplicates Z: 8 6.187 1.837 0.168 0.466 0.857 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 8.729 1.942 0.313 0.532 0.857 0.429 CB 1.463 9 residues pruned to eliminate duplicates Z: 6 2.580 1.550 0.295 0.300 0.800 0.400 CB 0.899 6 residues pruned to eliminate duplicates Z: 7 3.459 1.619 0.211 0.272 0.833 0.333 CB 1.120 7 residues pruned to eliminate duplicates Z: 7 4.166 1.276 0.540 0.554 0.833 0.333 CB 0.985 Z: 6 2.890 1.363 0.404 0.448 0.800 0.400 CB 0.891 6 residues pruned to eliminate duplicates Z: 7 2.209 1.446 0.637 0.083 0.667 0.500 CB 0.980 7 residues pruned to eliminate duplicates 6 0.804 1.439 0.692 0.155 0.600 0.400 CB 0.376 ? Z: 6 5.411 1.673 0.214 0.671 0.800 0.400 N 1.272 6 residues pruned to eliminate duplicates Z: 6 6.543 1.899 0.404 0.512 1.000 0.400 CB 1.084 Z: 6 7.089 2.065 0.483 0.476 0.800 0.200 CB 1.325 12 residues pruned to eliminate duplicates Z: 8 5.934 1.704 0.649 0.744 0.857 0.571 CB 0.749 9 residues pruned to eliminate duplicates Z: 9 5.278 1.676 0.628 0.682 0.750 0.375 CB 0.771 7 residues pruned to eliminate duplicates Z: 7 8.486 1.905 0.901 0.587 0.833 0.667 CB 1.056 9 residues pruned to eliminate duplicates Z: 7 5.400 1.869 0.403 0.647 0.667 0.000 CB 1.099 7 residues pruned to eliminate duplicates Z: 8 7.129 2.335 0.188 0.195 0.857 0.429 CB 1.631 9 residues pruned to eliminate duplicates Z: 6 4.915 1.889 0.317 0.384 1.000 0.400 CB 0.999 6 residues pruned to eliminate duplicates Z: 7 4.953 1.931 0.329 0.237 0.667 0.333 N 1.604 7 residues pruned to eliminate duplicates Z: 9 4.792 2.135 0.162 0.139 0.625 0.375 N 1.711 8 residues pruned to eliminate duplicates Z: 6 5.165 1.687 0.467 0.289 0.800 0.600 CA 1.478 6 residues pruned to eliminate duplicates Z: 6 2.981 1.494 -0.218 0.483 1.000 0.800 CB 1.161 6 residues pruned to eliminate duplicates 6 1.975 1.858 0.262 0.296 0.400 0.000 N 1.183 ? Z: 6 2.481 1.821 0.312 0.381 0.400 0.000 CB 1.317 Z: 10 10.804 1.676 0.345 0.689 1.000 0.444 CB 1.344 Z: 10 9.425 1.638 0.358 0.687 1.000 0.556 CB 1.190 10 residues pruned to eliminate duplicates Z: 10 6.556 1.569 0.420 0.722 0.667 0.444 O 1.204 10 residues pruned to eliminate duplicates Z: 7 7.306 1.879 0.069 0.670 1.000 0.500 CB 1.269 7 residues pruned to eliminate duplicates Z: 9 6.989 1.707 0.435 0.454 0.875 0.125 CB 1.209 9 residues pruned to eliminate duplicates Z: 7 13.313 2.250 0.235 0.521 1.000 0.333 N 1.917 22 residues pruned to eliminate duplicates Z: 9 10.491 2.002 -0.014 0.634 1.000 0.625 CB 1.656 9 residues pruned to eliminate duplicates Z: 8 12.605 2.085 0.373 0.486 1.000 0.429 N 1.688 8 residues pruned to eliminate duplicates Z: 7 6.348 2.067 -0.209 0.667 0.833 0.667 N 1.630 7 residues pruned to eliminate duplicates Z: 14 4.390 1.658 0.224 0.251 0.769 0.462 N 1.039 6 residues pruned to eliminate duplicates Z: 7 4.781 1.512 0.454 0.470 0.833 0.667 N 1.099 6 residues pruned to eliminate duplicates Z: 7 5.735 1.499 0.406 0.431 1.000 0.333 N 1.194 7 residues pruned to eliminate duplicates Z: 7 2.704 1.514 0.755 0.282 0.667 0.333 N 0.797 143 residues left after pruning, divided into chains as follows: A: 14 B: 6 C: 11 D: 6 E: 8 F: 8 G: 11 H: 8 I: 10 J: 6 K: 7 L: 8 M: 7 N: 9 O: 6 P: 10 Q: 8 CC for partial structure against native data = 8.37 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.521, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.617, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.642, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.634, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.629, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.615, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2979 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.978 1.874 0.128 0.259 0.750 0.500 CB 1.170 B: 10 7.282 1.840 0.378 0.402 0.778 0.444 CB 1.365 C: 7 3.473 1.942 0.097 0.430 0.833 0.500 N 0.859 D: 6 8.687 1.972 0.081 0.545 1.000 0.400 N 1.745 E: 8 4.691 2.064 0.082 0.257 0.714 0.571 N 1.468 9 residues pruned to eliminate duplicates F: 12 4.464 1.726 0.190 0.198 0.636 0.364 N 1.476 6 1.154 1.635 0.219 0.337 0.800 0.600 CB 0.387 ? G: 8 4.321 1.737 0.637 0.345 0.857 0.286 CB 0.793 H: 7 13.730 2.087 0.353 0.791 1.000 0.833 CB 1.538 I: 12 4.858 1.859 0.066 0.300 0.818 0.455 CB 1.130 J: 7 3.626 1.820 0.342 0.611 0.833 0.833 CB 0.654 K: 6 3.952 2.334 -0.253 0.356 0.800 0.400 CB 1.480 6 residues pruned to eliminate duplicates L: 10 10.429 1.820 0.750 0.723 0.778 0.333 N 1.148 9 residues pruned to eliminate duplicates M: 8 5.071 1.738 0.461 0.292 0.857 0.714 CB 1.111 8 residues pruned to eliminate duplicates N: 7 9.923 1.955 0.336 0.727 1.000 0.667 CB 1.264 12 residues pruned to eliminate duplicates O: 9 13.249 1.991 0.598 0.823 0.875 0.500 N 1.272 8 residues pruned to eliminate duplicates 6 1.751 1.633 -0.119 0.586 1.000 0.600 CB 0.501 ? P: 6 3.569 1.930 0.158 0.589 0.800 0.600 CB 0.819 Q: 7 2.523 1.834 0.157 0.272 0.667 0.333 CB 0.944 R: 9 6.210 1.973 0.059 0.421 0.875 0.250 CB 1.304 S: 8 8.473 1.947 0.367 0.795 0.857 0.286 N 1.085 8 residues pruned to eliminate duplicates T: 9 6.212 1.496 0.955 0.544 0.750 0.500 CB 0.959 9 residues pruned to eliminate duplicates U: 11 5.068 1.550 0.381 0.278 0.800 0.400 CB 1.203 V: 6 4.761 1.629 0.531 0.356 0.800 0.600 N 1.246 W: 7 3.003 1.610 0.073 0.449 0.833 0.667 CB 0.897 X: 6 2.498 1.276 0.394 0.300 0.800 0.400 CB 0.982 Y: 8 4.497 1.459 0.695 0.659 0.857 0.857 CB 0.692 Z: 6 2.477 1.470 0.403 0.447 0.800 0.400 CB 0.709 Z: 7 3.456 1.624 0.618 0.242 0.667 0.333 CB 1.086 6 1.923 1.310 0.393 0.372 0.800 0.600 CB 0.675 ? Z: 7 4.215 1.691 0.444 0.578 0.833 0.500 CB 0.784 7 residues pruned to eliminate duplicates Z: 6 9.906 2.146 0.248 0.569 1.000 0.600 CA 1.548 6 residues pruned to eliminate duplicates Z: 10 2.166 1.455 0.173 0.398 0.667 0.444 CB 0.707 6 1.583 1.437 0.596 0.250 0.600 0.400 N 0.686 ? Z: 6 3.079 1.546 0.376 0.513 0.800 0.400 N 0.799 Z: 8 2.345 1.791 0.514 0.295 0.429 0.286 CB 0.959 Z: 6 3.082 1.627 -0.089 0.655 0.800 0.600 CB 1.006 Z: 9 4.116 1.819 0.357 0.308 0.750 0.250 CB 0.973 7 residues pruned to eliminate duplicates Z: 7 3.881 1.443 0.806 0.248 0.667 0.500 N 1.218 Z: 6 2.530 1.306 0.675 0.481 0.600 0.600 CB 0.879 Z: 6 2.874 1.499 0.002 0.598 0.800 0.600 O 0.974 Z: 8 6.441 1.854 0.318 0.452 1.000 0.714 CB 1.047 Z: 8 3.197 1.568 0.404 0.292 0.714 0.429 O 0.971 Z: 7 3.965 1.509 0.591 0.235 0.833 0.333 C 1.101 Z: 10 3.152 1.628 0.673 0.153 0.556 0.222 CB 1.064 Z: 7 3.856 1.890 0.223 0.284 0.833 0.667 CB 1.042 Z: 6 6.016 1.780 0.528 0.502 1.000 0.600 CB 0.987 6 1.743 1.305 0.629 0.300 0.600 0.600 CB 0.764 ? Z: 6 4.248 1.727 0.230 0.435 1.000 0.600 N 0.957 Z: 6 6.196 1.458 1.094 0.496 0.800 0.600 N 1.139 Z: 8 8.973 1.839 0.391 0.489 1.000 0.286 CB 1.342 7 residues pruned to eliminate duplicates Z: 11 6.345 1.824 0.376 0.448 0.800 0.500 CB 1.054 Z: 6 2.761 1.519 0.666 0.294 0.600 0.400 O 1.024 Z: 9 4.822 1.757 0.167 0.378 0.875 0.250 CB 1.082 Z: 9 5.777 1.656 0.574 0.466 0.875 0.875 CB 0.927 Z: 6 2.852 1.329 0.527 0.278 0.800 0.400 CB 1.010 9 1.755 1.829 0.339 0.169 0.500 0.250 CB 0.757 ? Z: 7 2.881 1.399 0.406 0.160 0.833 0.167 CB 1.087 Z: 6 4.368 1.286 0.489 0.690 0.800 0.600 O 1.072 6 1.857 1.334 0.415 0.294 0.800 0.400 CB 0.693 ? 6 1.733 1.417 0.071 0.291 0.600 0.600 CB 1.077 ? 10 1.714 1.316 0.340 0.223 0.667 0.333 N 0.673 ? Z: 8 2.326 1.352 0.682 0.230 0.571 0.571 C 0.927 Z: 7 2.296 1.245 0.124 0.291 0.833 0.167 N 1.016 Z: 9 6.539 1.710 0.321 0.544 0.875 0.500 CB 1.120 Z: 7 3.177 1.684 0.463 0.270 0.500 0.333 O 1.368 Using tripeptides from previous cycle as seeds 6 1.903 1.438 0.512 0.277 0.600 0.200 N 0.840 ? Z: 6 2.240 1.444 0.220 0.370 0.600 0.600 CA 1.090 5 residues pruned to eliminate duplicates Z: 6 9.374 2.025 0.549 0.738 0.800 0.200 CB 1.350 Z: 6 6.625 1.905 0.593 0.762 0.800 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 7 8.436 1.777 0.703 0.677 0.833 0.667 CB 1.160 7 residues pruned to eliminate duplicates Z: 12 9.684 1.963 0.294 0.611 0.727 0.273 O 1.423 9 residues pruned to eliminate duplicates Z: 11 15.305 2.071 0.548 0.642 0.800 0.300 CB 1.653 12 residues pruned to eliminate duplicates Z: 11 9.756 2.000 0.408 0.598 0.700 0.000 CB 1.425 11 residues pruned to eliminate duplicates Z: 11 10.100 2.077 0.260 0.421 0.800 0.200 CB 1.656 11 residues pruned to eliminate duplicates Z: 10 11.923 2.168 0.273 0.472 0.889 0.333 N 1.667 10 residues pruned to eliminate duplicates Z: 9 11.033 2.148 0.443 0.548 0.750 0.500 CB 1.601 9 residues pruned to eliminate duplicates Z: 9 9.758 2.099 0.247 0.425 0.875 0.250 CB 1.628 9 residues pruned to eliminate duplicates Z: 10 12.776 2.052 0.426 0.597 0.889 0.333 N 1.492 10 residues pruned to eliminate duplicates Z: 9 13.744 2.232 0.241 0.686 0.875 0.250 N 1.692 9 residues pruned to eliminate duplicates Z: 8 5.143 1.828 0.494 0.391 1.000 0.429 CB 0.798 10 residues pruned to eliminate duplicates Z: 6 4.686 1.626 0.364 0.428 1.000 0.200 CB 1.018 5 residues pruned to eliminate duplicates Z: 6 3.598 1.688 0.564 0.250 0.600 0.200 N 1.354 6 residues pruned to eliminate duplicates Z: 6 11.859 2.028 0.613 0.628 1.000 0.600 CB 1.438 Z: 7 13.687 2.042 0.475 0.737 1.000 0.500 CB 1.500 19 residues pruned to eliminate duplicates Z: 7 11.948 1.972 0.610 0.739 1.000 0.833 CB 1.240 7 residues pruned to eliminate duplicates Z: 7 4.148 1.631 0.416 0.441 0.667 0.500 O 1.169 7 residues pruned to eliminate duplicates Z: 9 5.478 1.850 0.478 0.394 0.750 0.500 CB 1.057 9 residues pruned to eliminate duplicates Z: 7 6.395 1.917 0.608 0.263 0.833 0.333 N 1.332 Z: 6 5.255 1.975 -0.063 0.636 1.000 0.600 CB 1.118 7 residues pruned to eliminate duplicates Z: 7 5.390 1.977 0.213 0.695 0.833 0.500 CB 0.922 6 residues pruned to eliminate duplicates Z: 6 4.309 1.905 0.419 0.514 0.800 0.600 CB 0.879 6 residues pruned to eliminate duplicates Z: 6 5.247 1.387 0.834 0.808 0.800 0.800 CB 0.882 6 residues pruned to eliminate duplicates Z: 9 7.367 1.761 0.655 0.473 0.750 0.500 CB 1.225 7 residues pruned to eliminate duplicates Z: 6 2.093 1.778 0.522 0.165 0.800 0.200 CB 0.650 6 residues pruned to eliminate duplicates Z: 7 7.824 2.232 0.364 0.300 0.667 0.333 CB 1.966 Z: 8 3.647 1.791 0.061 0.283 0.714 0.571 N 1.297 15 residues pruned to eliminate duplicates Z: 8 2.941 1.645 0.302 0.335 0.571 0.429 N 1.088 Z: 6 6.646 1.891 0.193 0.662 1.000 0.400 O 1.135 Z: 9 13.216 2.006 0.234 0.627 1.000 0.500 O 1.676 6 residues pruned to eliminate duplicates Z: 11 6.376 1.729 0.382 0.520 0.800 0.600 N 1.034 11 residues pruned to eliminate duplicates Z: 9 7.969 1.891 0.414 0.535 0.875 0.500 CB 1.163 9 residues pruned to eliminate duplicates Z: 8 6.337 1.873 0.490 0.552 0.714 0.429 CB 1.142 6 residues pruned to eliminate duplicates Z: 6 6.251 1.945 0.189 0.560 0.800 0.400 CB 1.425 6 residues pruned to eliminate duplicates Z: 6 5.033 2.205 0.562 0.380 0.600 0.200 CB 1.237 6 residues pruned to eliminate duplicates Z: 7 6.756 1.824 0.880 0.400 0.833 0.333 CB 1.072 7 residues pruned to eliminate duplicates Z: 8 3.881 1.826 0.153 0.335 0.857 0.571 CB 0.974 8 residues pruned to eliminate duplicates Z: 11 4.919 1.821 0.154 0.163 0.800 0.500 N 1.395 18 residues pruned to eliminate duplicates Z: 11 5.125 1.780 0.541 0.103 0.800 0.100 CB 1.225 7 residues pruned to eliminate duplicates Z: 6 3.305 1.699 0.361 0.496 0.800 0.800 N 0.802 150 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 6 E: 6 F: 8 G: 11 H: 9 I: 6 J: 6 K: 7 L: 6 M: 12 N: 9 O: 7 P: 9 Q: 8 R: 11 S: 7 CC for partial structure against native data = 9.63 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.489, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2963 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 537 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 6.503 1.989 0.225 0.262 0.769 0.308 CB 1.262 B: 6 5.317 1.961 -0.133 0.551 1.000 0.600 CB 1.331 C: 11 7.016 2.088 0.402 0.323 0.800 0.400 CB 1.151 12 residues pruned to eliminate duplicates D: 6 5.543 1.780 0.617 0.545 0.800 0.400 CB 1.030 E: 6 4.927 1.959 0.483 0.422 0.600 0.400 CB 1.372 F: 13 4.872 1.589 0.461 0.210 0.750 0.417 N 1.139 7 residues pruned to eliminate duplicates G: 8 12.868 1.990 0.351 0.750 0.857 0.857 N 1.689 H: 11 10.503 1.980 0.683 0.632 0.700 0.200 CB 1.257 I: 8 3.748 2.036 0.266 0.225 0.571 0.286 CB 1.325 J: 6 3.311 1.724 0.409 0.636 1.000 0.600 CB 0.537 K: 7 10.517 2.220 0.143 0.680 0.833 0.500 CB 1.721 7 residues pruned to eliminate duplicates L: 9 2.993 1.643 0.227 0.346 0.750 0.500 CB 0.827 9 residues pruned to eliminate duplicates M: 9 3.999 1.843 0.125 0.298 0.625 0.500 N 1.367 N: 6 12.619 2.172 0.246 0.626 1.000 0.600 CA 1.853 6 residues pruned to eliminate duplicates O: 7 5.057 2.005 -0.079 0.621 0.833 0.333 N 1.197 7 residues pruned to eliminate duplicates P: 11 13.022 2.013 0.239 0.623 0.900 0.600 CB 1.635 6 residues pruned to eliminate duplicates Q: 19 7.897 1.802 0.278 0.421 0.667 0.389 CB 1.317 19 residues pruned to eliminate duplicates R: 21 11.037 1.886 0.281 0.435 0.800 0.300 CB 1.365 12 residues pruned to eliminate duplicates S: 7 2.291 1.529 -0.123 0.641 0.667 0.333 CB 0.917 T: 6 3.263 2.229 0.425 0.219 0.600 0.200 CB 1.064 U: 7 8.704 1.849 0.310 0.824 0.833 0.833 CB 1.329 7 residues pruned to eliminate duplicates V: 7 8.405 1.873 0.587 0.590 1.000 0.667 CB 1.059 W: 7 7.339 2.001 0.166 0.544 0.833 0.333 N 1.475 X: 6 4.503 1.833 -0.060 0.551 0.800 0.600 N 1.391 Y: 6 5.391 1.625 0.562 0.389 0.800 0.400 CB 1.335 Z: 9 3.307 2.107 0.356 0.217 0.500 0.250 CB 1.142 Z: 6 8.522 1.609 0.470 0.597 1.000 0.600 C 1.470 Z: 14 11.188 2.012 0.565 0.375 0.692 0.538 CB 1.628 14 residues pruned to eliminate duplicates Z: 6 5.762 1.971 -0.184 0.643 1.000 0.400 CB 1.401 Z: 9 3.312 2.076 0.120 0.252 0.625 0.250 CB 1.072 15 residues pruned to eliminate duplicates Z: 8 4.278 1.681 0.983 0.333 0.857 0.571 CB 0.680 Z: 11 6.275 1.659 0.685 0.299 0.800 0.400 CB 1.111 Z: 7 3.012 1.615 0.332 0.302 0.833 0.500 CB 0.855 Z: 6 3.622 1.518 0.726 0.303 0.800 0.400 N 0.963 Z: 11 4.191 1.708 0.383 0.390 0.700 0.700 CB 0.900 11 residues pruned to eliminate duplicates 7 1.827 1.310 0.641 0.249 0.667 0.500 CB 0.695 ? Z: 12 4.667 1.548 0.327 0.395 0.818 0.364 N 0.936 12 residues pruned to eliminate duplicates Z: 7 3.103 1.587 1.172 0.321 0.500 0.333 CB 0.895 Z: 9 11.856 1.942 0.406 0.810 0.875 0.375 N 1.339 9 residues pruned to eliminate duplicates Z: 7 8.351 1.683 0.327 0.682 1.000 0.667 CB 1.291 6 residues pruned to eliminate duplicates Z: 7 3.090 1.688 0.346 0.276 0.667 0.333 N 1.073 6 residues pruned to eliminate duplicates Z: 7 7.353 1.986 0.153 0.348 1.000 0.667 N 1.547 6 1.213 1.019 0.651 0.353 0.800 0.600 O 0.472 ? Z: 7 6.749 1.574 0.451 0.804 0.833 0.667 CB 1.110 Z: 7 6.916 1.651 0.916 0.562 0.667 0.500 CB 1.260 Z: 6 9.355 1.873 0.416 0.499 1.000 0.600 N 1.579 Z: 7 4.653 1.889 0.252 0.515 0.667 0.500 N 1.186 7 residues pruned to eliminate duplicates Z: 8 5.814 1.689 0.374 0.343 0.857 0.571 CB 1.310 8 residues pruned to eliminate duplicates Z: 9 4.187 1.833 -0.118 0.662 0.875 0.250 CB 0.900 Z: 6 10.298 1.977 0.449 0.639 1.000 0.800 CB 1.412 9 residues pruned to eliminate duplicates Z: 9 5.196 1.914 0.003 0.609 0.875 0.500 CB 0.986 8 residues pruned to eliminate duplicates 6 1.574 1.528 -0.122 0.310 0.600 0.200 CA 1.080 ? Z: 7 2.698 1.657 -0.027 0.297 0.833 0.500 N 1.029 Z: 6 4.733 1.535 0.122 0.772 0.800 0.600 C 1.208 Z: 12 4.559 1.546 0.353 0.327 0.727 0.455 CB 1.093 Z: 9 2.628 1.462 0.552 0.458 0.625 0.375 CB 0.684 Z: 12 9.940 1.934 0.493 0.411 0.818 0.455 CB 1.393 12 residues pruned to eliminate duplicates Z: 7 2.309 1.887 0.324 0.325 0.500 0.333 CB 0.915 7 residues pruned to eliminate duplicates 7 1.834 1.525 0.355 0.247 0.500 0.333 CB 0.970 ? Z: 12 5.320 1.689 0.629 0.323 0.727 0.455 CB 0.974 Z: 8 3.179 1.361 0.745 0.293 0.714 0.429 CB 0.894 Z: 7 6.441 1.602 0.486 0.638 1.000 0.833 CB 0.970 Z: 7 3.058 1.959 0.196 0.769 1.000 0.833 CB 0.420 Z: 9 3.846 1.308 0.178 0.758 1.000 0.750 CB 0.702 9 residues pruned to eliminate duplicates Z: 9 6.727 1.874 0.132 0.458 0.875 0.500 N 1.337 9 residues pruned to eliminate duplicates Z: 8 4.559 1.315 0.522 0.581 0.857 0.714 CB 0.929 Z: 9 4.315 1.708 0.184 0.364 0.750 0.500 CB 1.165 Z: 9 6.404 1.775 0.324 0.341 0.750 0.500 N 1.527 17 residues pruned to eliminate duplicates Z: 7 9.521 2.025 0.223 0.683 0.833 0.333 CB 1.592 7 residues pruned to eliminate duplicates Z: 6 2.809 1.421 0.398 0.395 0.800 0.400 N 0.883 Z: 10 4.438 1.394 0.380 0.419 0.778 0.556 N 1.075 9 residues pruned to eliminate duplicates 6 0.872 1.542 0.161 0.414 0.400 0.400 CB 0.596 ? Z: 8 4.887 1.731 0.122 0.432 0.857 0.714 CB 1.190 9 residues pruned to eliminate duplicates Z: 6 2.559 1.291 0.835 0.352 0.800 0.600 N 0.709 Z: 8 7.695 1.882 0.447 0.633 0.714 0.571 N 1.319 Z: 6 2.498 1.718 0.157 0.287 0.800 0.400 CB 0.893 6 1.005 1.409 0.448 0.286 0.400 0.400 CB 0.701 ? Z: 13 8.616 1.977 0.437 0.537 0.750 0.667 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 2.630 1.211 0.268 0.364 0.857 0.571 O 0.874 4 residues pruned to eliminate duplicates Z: 6 4.658 1.293 0.659 0.709 1.000 0.400 N 0.804 Z: 6 2.879 1.401 0.720 0.433 0.600 0.600 CB 0.955 Z: 7 2.102 1.053 0.768 0.337 0.667 0.500 O 0.826 Z: 9 4.660 1.718 0.177 0.401 0.750 0.625 CB 1.205 9 residues pruned to eliminate duplicates 7 1.636 1.366 0.227 0.338 0.833 0.500 N 0.571 ? 6 1.608 1.830 0.952 0.100 0.400 0.200 N 0.838 ? Z: 6 3.192 1.256 0.446 0.713 0.800 0.600 O 0.810 7 1.820 1.583 0.560 0.246 1.000 0.333 CB 0.403 ? Z: 7 5.134 1.455 0.317 0.460 1.000 0.500 CB 1.139 Z: 8 2.717 1.942 -0.230 0.412 0.714 0.429 N 1.054 7 residues pruned to eliminate duplicates Z: 6 2.115 1.580 0.163 0.332 0.800 0.800 O 0.773 Z: 7 4.276 1.450 0.559 0.423 0.667 0.500 N 1.254 6 1.616 1.459 1.153 0.309 0.400 0.200 CB 0.711 ? Z: 7 3.769 1.458 0.449 0.375 0.833 0.333 N 0.999 6 1.788 1.385 0.300 0.213 0.800 0.200 O 0.779 ? Z: 6 2.518 1.499 -0.032 0.300 0.800 0.600 CB 1.212 Z: 8 3.965 1.517 0.737 0.283 0.857 0.571 CB 0.847 Z: 6 4.810 2.099 0.349 0.290 0.800 0.600 CB 1.201 Z: 14 7.029 1.974 0.444 0.333 0.769 0.462 CB 1.066 14 residues pruned to eliminate duplicates Z: 6 5.649 1.628 0.153 0.694 1.000 0.400 CB 1.126 Z: 14 5.430 1.516 0.577 0.425 0.846 0.385 CB 0.805 Z: 6 6.590 2.114 0.024 0.622 0.800 0.600 N 1.516 6 residues pruned to eliminate duplicates Z: 6 2.123 1.130 0.377 0.549 0.800 0.600 O 0.727 Z: 6 3.402 1.554 0.281 0.492 0.800 0.800 CB 0.963 Using tripeptides from previous cycle as seeds Z: 10 4.070 1.855 0.023 0.403 0.778 0.444 CB 1.018 10 residues pruned to eliminate duplicates Z: 12 5.563 2.079 0.313 0.304 0.545 0.364 CB 1.402 12 residues pruned to eliminate duplicates Z: 11 10.132 2.226 0.301 0.360 0.800 0.400 CB 1.608 11 residues pruned to eliminate duplicates Z: 8 4.058 1.834 0.011 0.332 0.714 0.429 CB 1.392 8 residues pruned to eliminate duplicates Z: 11 9.133 2.096 0.328 0.380 0.800 0.600 CB 1.475 11 residues pruned to eliminate duplicates Z: 8 4.288 1.514 0.745 0.291 0.857 0.429 CB 0.905 8 residues pruned to eliminate duplicates Z: 6 3.692 1.460 0.116 0.521 1.000 0.600 N 0.993 6 residues pruned to eliminate duplicates Z: 6 8.371 2.091 0.681 0.352 0.800 0.600 N 1.562 7 residues pruned to eliminate duplicates Z: 6 6.765 2.047 0.434 0.326 0.800 0.800 N 1.560 6 residues pruned to eliminate duplicates Z: 6 7.421 2.122 0.561 0.359 0.800 0.400 N 1.458 6 residues pruned to eliminate duplicates Z: 7 3.152 1.677 0.291 0.240 0.667 0.667 CB 1.204 Z: 6 5.286 1.796 0.363 0.296 0.800 0.600 N 1.517 6 residues pruned to eliminate duplicates Z: 12 10.937 2.093 0.437 0.372 0.727 0.182 CB 1.730 12 residues pruned to eliminate duplicates Z: 15 10.556 1.991 0.377 0.388 0.786 0.429 CB 1.475 15 residues pruned to eliminate duplicates Z: 11 7.068 2.086 0.458 0.351 0.600 0.300 CB 1.439 11 residues pruned to eliminate duplicates Z: 15 5.481 1.868 0.350 0.182 0.571 0.357 O 1.490 15 residues pruned to eliminate duplicates Z: 8 5.240 2.047 0.362 0.220 0.714 0.571 CB 1.381 Z: 7 2.905 1.842 0.569 0.117 0.667 0.333 CB 0.998 5 residues pruned to eliminate duplicates Z: 6 5.060 1.757 0.547 0.449 0.800 0.200 CB 1.096 7 residues pruned to eliminate duplicates Z: 6 6.173 1.511 0.340 0.588 1.000 0.600 CB 1.253 Z: 8 5.310 1.557 0.535 0.561 0.714 0.571 CB 1.108 6 residues pruned to eliminate duplicates Z: 6 9.997 1.849 0.625 0.663 0.800 0.800 N 1.599 8 residues pruned to eliminate duplicates Z: 7 3.176 1.649 0.194 0.116 1.000 0.167 N 1.068 7 residues pruned to eliminate duplicates Z: 6 12.600 2.254 0.584 0.744 0.800 0.200 N 1.585 7 residues pruned to eliminate duplicates Z: 7 8.910 2.079 0.697 0.723 0.833 0.333 CB 1.011 6 residues pruned to eliminate duplicates Z: 7 11.059 2.015 0.616 0.672 1.000 0.333 CB 1.184 7 residues pruned to eliminate duplicates Z: 6 7.553 1.768 0.632 0.683 1.000 0.400 CB 0.990 5 residues pruned to eliminate duplicates Z: 6 3.978 1.702 0.372 0.663 0.800 0.600 O 0.819 6 residues pruned to eliminate duplicates Z: 13 11.862 2.042 0.374 0.611 0.833 0.417 N 1.319 13 residues pruned to eliminate duplicates Z: 6 6.954 2.038 0.576 0.423 0.800 0.200 N 1.311 6 residues pruned to eliminate duplicates Z: 13 14.454 2.054 0.519 0.690 0.833 0.083 N 1.350 13 residues pruned to eliminate duplicates Z: 12 14.803 2.058 0.587 0.670 0.818 0.455 N 1.428 12 residues pruned to eliminate duplicates Z: 14 12.742 2.046 0.429 0.590 0.769 0.462 N 1.442 14 residues pruned to eliminate duplicates Z: 13 13.292 2.142 0.381 0.635 0.750 0.500 N 1.524 13 residues pruned to eliminate duplicates Z: 8 7.177 2.006 0.416 0.651 0.857 0.571 N 0.968 8 residues pruned to eliminate duplicates Z: 11 15.023 2.257 0.407 0.682 0.800 0.500 N 1.583 21 residues pruned to eliminate duplicates Z: 12 16.097 2.089 0.583 0.678 0.909 0.364 N 1.371 11 residues pruned to eliminate duplicates Z: 6 2.015 1.754 0.252 0.472 0.400 0.200 CB 1.055 Z: 6 8.871 2.059 0.353 0.432 1.000 0.400 N 1.528 11 residues pruned to eliminate duplicates Z: 6 2.963 2.018 -0.054 0.254 0.600 0.200 O 1.535 Z: 7 8.636 1.644 0.520 0.626 1.000 0.167 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 8.154 1.693 0.565 0.578 1.000 0.200 O 1.277 18 residues pruned to eliminate duplicates Z: 8 13.543 2.109 0.427 0.691 0.857 0.429 N 1.667 8 residues pruned to eliminate duplicates Z: 7 14.227 2.307 0.530 0.665 0.833 0.333 N 1.696 7 residues pruned to eliminate duplicates Z: 7 8.289 2.075 0.643 0.312 0.833 0.333 CB 1.466 7 residues pruned to eliminate duplicates Z: 7 7.135 2.177 0.351 0.383 0.833 0.333 N 1.346 7 residues pruned to eliminate duplicates Z: 6 15.414 2.366 0.416 0.646 1.000 0.400 CB 1.794 6 residues pruned to eliminate duplicates Z: 9 4.173 2.066 0.172 0.384 0.625 0.250 CB 1.103 10 residues pruned to eliminate duplicates Z: 7 5.365 1.646 1.111 0.482 0.667 0.333 CB 0.963 Z: 7 7.439 1.638 0.376 0.649 1.000 0.833 O 1.173 5 residues pruned to eliminate duplicates Z: 6 8.099 2.006 0.337 0.716 1.000 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 7 3.429 1.830 0.724 0.083 0.667 0.333 N 1.141 Z: 6 8.627 1.927 0.708 0.448 0.800 0.600 CA 1.545 6 residues pruned to eliminate duplicates Z: 6 8.304 1.987 0.570 0.471 0.800 0.800 N 1.532 6 residues pruned to eliminate duplicates Z: 10 8.255 1.875 0.296 0.580 0.778 0.333 CB 1.348 7 residues pruned to eliminate duplicates Z: 12 13.717 1.821 0.489 0.673 0.909 0.636 N 1.431 19 residues pruned to eliminate duplicates Z: 9 13.529 2.130 0.234 0.722 0.875 0.500 N 1.702 9 residues pruned to eliminate duplicates Z: 12 10.013 2.095 0.421 0.533 0.727 0.364 CB 1.350 12 residues pruned to eliminate duplicates Z: 14 10.432 1.930 0.497 0.441 0.923 0.308 N 1.153 14 residues pruned to eliminate duplicates Z: 9 11.269 2.131 0.196 0.663 0.875 0.375 N 1.536 9 residues pruned to eliminate duplicates Z: 7 7.415 2.117 0.638 0.462 0.667 0.167 CB 1.362 7 residues pruned to eliminate duplicates Z: 6 6.106 2.053 0.519 0.500 0.800 0.200 CB 1.094 6 residues pruned to eliminate duplicates Z: 9 3.761 1.881 0.450 0.232 0.750 0.375 CB 0.888 Z: 7 3.071 1.550 0.813 0.199 0.667 0.500 O 0.957 155 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 7 D: 7 E: 7 F: 6 G: 9 H: 7 I: 6 J: 13 K: 6 L: 7 M: 6 N: 8 O: 13 P: 8 Q: 8 R: 6 S: 12 CC for partial structure against native data = 9.60 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.516, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.703 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3040 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 555 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.094 1.912 0.408 0.791 1.000 0.714 N 1.641 B: 12 6.405 1.986 0.343 0.348 0.636 0.364 CB 1.342 C: 13 4.452 1.780 0.300 0.275 0.750 0.333 CB 0.956 12 residues pruned to eliminate duplicates D: 7 8.466 1.964 0.694 0.448 0.667 0.500 N 1.644 E: 9 21.784 2.327 0.898 0.788 0.875 0.625 CB 1.547 F: 6 5.408 1.880 0.525 0.354 0.800 0.800 N 1.235 G: 6 3.007 1.356 0.640 0.299 0.800 0.600 N 0.946 H: 8 3.294 1.709 0.211 0.469 0.714 0.286 CB 0.869 7 residues pruned to eliminate duplicates I: 6 8.680 1.985 0.479 0.696 1.000 0.800 CB 1.106 J: 9 4.842 1.931 0.242 0.533 0.750 0.375 CB 0.921 K: 7 9.682 1.887 0.530 0.734 1.000 0.833 CB 1.109 L: 6 6.397 1.919 0.141 0.402 1.000 0.400 CB 1.448 M: 6 5.039 1.901 0.465 0.638 1.000 0.600 CB 0.711 6 residues pruned to eliminate duplicates N: 10 5.007 1.936 0.163 0.423 0.667 0.556 CB 1.204 10 residues pruned to eliminate duplicates O: 8 8.736 1.934 0.713 0.508 0.714 0.286 CB 1.384 P: 7 4.645 1.978 0.167 0.419 0.667 0.500 N 1.341 Q: 9 6.584 1.667 0.602 0.302 0.875 0.375 C 1.242 R: 7 3.609 1.279 0.647 0.745 0.667 0.667 O 0.843 S: 10 3.843 1.795 0.404 0.507 0.667 0.556 CB 0.757 T: 7 3.387 1.686 0.394 0.243 0.667 0.333 N 1.187 U: 7 3.954 1.725 0.241 0.395 0.667 0.500 N 1.264 V: 7 3.775 1.638 1.187 0.398 0.833 0.500 CB 0.575 W: 8 7.409 1.851 0.098 0.446 1.000 0.571 CB 1.457 X: 6 6.602 1.943 0.282 0.491 0.800 0.600 CB 1.495 6 residues pruned to eliminate duplicates Y: 8 6.330 1.755 0.258 0.394 0.857 0.571 O 1.413 Z: 8 10.950 2.128 0.507 0.620 0.857 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 7 5.274 1.689 0.361 0.340 0.833 0.333 CB 1.338 Z: 10 3.885 1.633 0.323 0.352 0.667 0.444 N 1.055 10 residues pruned to eliminate duplicates Z: 7 4.127 2.056 0.302 0.204 0.667 0.167 CB 1.342 Z: 6 3.633 1.474 0.191 0.457 0.800 0.800 O 1.209 Z: 7 7.708 1.846 0.392 0.533 0.833 0.667 CB 1.423 7 residues pruned to eliminate duplicates Z: 6 7.889 2.294 0.472 0.277 0.800 0.800 N 1.682 Z: 7 9.656 1.850 0.505 0.548 0.833 0.500 N 1.622 6 residues pruned to eliminate duplicates Z: 11 15.169 2.111 0.673 0.756 0.700 0.600 N 1.544 11 residues pruned to eliminate duplicates Z: 7 6.552 1.830 0.021 0.813 1.000 0.833 O 1.090 10 residues pruned to eliminate duplicates Z: 6 2.215 1.315 0.359 0.349 0.800 0.600 O 0.816 Z: 6 3.008 1.843 0.343 0.302 0.600 0.200 CB 1.129 Z: 13 5.461 1.796 0.749 0.295 0.667 0.417 CB 0.947 10 residues pruned to eliminate duplicates 6 1.050 0.876 0.137 0.456 0.800 0.400 N 0.616 ? Z: 7 3.328 1.812 0.177 0.436 0.833 0.500 CB 0.817 6 residues pruned to eliminate duplicates Z: 6 4.219 1.749 -0.136 0.587 1.000 0.800 CB 1.148 Z: 6 3.492 1.506 -0.104 0.557 1.000 0.800 CB 1.094 Z: 6 2.520 1.342 1.006 0.370 0.800 0.600 CB 0.601 7 1.695 1.419 0.305 0.152 0.500 0.167 N 1.145 ? Z: 6 6.907 1.181 1.294 0.842 1.000 1.000 O 0.850 Z: 7 3.770 1.789 0.211 0.628 1.000 0.667 CB 0.630 6 1.828 1.631 0.579 0.455 0.600 0.400 CB 0.554 ? Z: 10 4.723 1.941 0.203 0.823 0.778 0.667 CB 0.655 Z: 7 3.327 1.662 0.296 0.428 0.667 0.500 CB 1.019 Z: 7 5.961 1.404 0.320 0.736 1.000 0.667 N 1.063 Z: 10 15.510 2.263 0.449 0.747 0.778 0.333 N 1.626 10 residues pruned to eliminate duplicates Z: 8 4.456 1.253 0.550 0.798 0.857 0.286 CB 0.779 6 residues pruned to eliminate duplicates Z: 9 2.810 1.643 0.326 0.260 0.500 0.375 N 1.200 Z: 8 6.842 1.739 0.537 0.570 0.857 0.286 CB 1.055 Z: 7 2.925 1.768 0.639 0.324 0.500 0.500 CB 1.000 Z: 7 2.765 1.589 0.203 0.211 1.000 0.333 CB 0.830 Z: 6 2.995 1.223 0.312 0.426 1.000 0.800 CB 0.902 Z: 8 3.633 1.505 0.173 0.448 0.857 0.429 CB 0.957 7 residues pruned to eliminate duplicates Z: 7 5.541 1.795 0.941 0.646 0.500 0.167 O 1.133 Z: 6 2.574 1.190 0.855 0.493 1.000 0.600 CB 0.525 Z: 9 3.642 1.623 -0.077 0.410 0.750 0.500 CB 1.260 Z: 6 7.097 1.932 0.667 0.580 1.000 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 12 4.749 1.838 0.420 0.317 0.818 0.545 CB 0.821 Z: 10 3.748 1.630 0.314 0.285 0.778 0.556 CB 0.956 10 residues pruned to eliminate duplicates Z: 7 2.581 1.494 0.407 0.323 0.833 0.667 CB 0.731 Z: 7 9.242 1.674 0.536 0.792 1.000 0.833 CB 1.136 Z: 7 5.051 1.767 0.149 0.466 0.667 0.500 O 1.577 Z: 12 3.513 1.584 0.475 0.186 0.636 0.364 CB 1.038 7 residues pruned to eliminate duplicates 6 1.947 1.757 -0.325 0.412 0.800 0.200 CB 1.007 ? Z: 6 2.294 1.702 0.003 0.323 0.600 0.400 O 1.218 6 1.669 1.730 0.229 0.325 0.600 0.200 CB 0.710 ? Z: 8 3.437 1.659 0.212 0.417 0.857 0.429 CB 0.822 Z: 6 2.965 1.439 0.143 0.616 0.800 0.600 CB 0.903 Z: 7 3.191 1.881 0.090 0.337 0.667 0.333 CB 1.138 7 residues pruned to eliminate duplicates Z: 7 4.497 1.459 0.085 0.485 1.000 0.500 CB 1.177 Z: 13 6.778 1.587 0.309 0.511 0.833 0.583 CB 1.118 7 residues pruned to eliminate duplicates Z: 6 3.907 1.383 0.878 0.561 0.800 0.800 CB 0.793 Z: 8 7.117 1.898 0.435 0.480 0.857 0.429 CB 1.176 Z: 9 3.630 1.474 0.188 0.253 0.875 0.375 N 1.113 Z: 6 2.001 1.401 0.214 0.300 0.600 0.400 CB 1.097 Z: 7 2.320 1.313 0.329 0.318 0.833 0.333 CB 0.796 Z: 6 2.793 1.136 0.114 0.665 1.000 0.600 CB 0.848 Z: 6 2.811 1.421 0.162 0.416 0.800 0.600 CB 1.039 Z: 7 3.678 1.142 0.541 0.458 1.000 0.667 CB 0.891 Z: 7 4.566 1.633 0.229 0.396 0.833 0.667 N 1.244 Z: 8 2.358 1.263 0.100 0.383 0.857 0.571 CB 0.848 Z: 8 6.070 1.719 0.731 0.495 0.714 0.571 N 1.084 Z: 11 7.155 1.986 0.415 0.256 0.800 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 7 4.185 1.518 0.116 0.486 0.833 0.500 CA 1.227 Z: 6 2.413 1.000 0.857 0.364 0.800 0.600 CA 0.841 6 1.659 1.301 1.225 0.297 0.400 0.400 O 0.805 ? Z: 6 4.702 1.681 0.497 0.352 0.800 0.600 N 1.225 Z: 6 4.640 1.781 0.108 0.738 0.800 0.400 CB 1.062 Z: 6 3.831 1.344 0.599 0.405 0.800 0.400 N 1.102 Z: 10 6.709 1.836 0.861 0.382 0.667 0.444 CB 1.113 2 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.823 1.668 0.256 0.680 1.000 0.571 CB 1.043 4 residues pruned to eliminate duplicates Z: 8 3.123 1.073 1.116 0.344 0.714 0.429 O 0.862 Z: 6 7.483 1.625 0.723 0.363 1.000 0.600 CA 1.385 Z: 6 4.073 1.459 0.591 0.304 1.000 0.400 CA 0.976 7 residues pruned to eliminate duplicates Z: 6 2.594 1.456 0.147 0.251 1.000 0.600 CA 0.925 6 residues pruned to eliminate duplicates Z: 8 5.477 2.092 0.049 0.368 0.714 0.429 CB 1.522 8 residues pruned to eliminate duplicates Z: 6 10.057 2.060 0.040 0.686 1.000 0.800 CA 1.770 6 residues pruned to eliminate duplicates Z: 11 6.097 1.916 0.166 0.381 0.700 0.400 CB 1.400 11 residues pruned to eliminate duplicates Z: 12 6.891 1.826 0.533 0.289 0.727 0.273 N 1.292 12 residues pruned to eliminate duplicates Z: 11 4.002 1.553 0.119 0.367 0.800 0.200 CB 1.050 7 residues pruned to eliminate duplicates Z: 6 7.867 2.060 0.607 0.340 0.800 0.600 N 1.581 10 residues pruned to eliminate duplicates Z: 6 6.530 1.585 1.158 0.198 1.000 0.000 O 1.224 Z: 6 3.156 1.631 0.613 0.213 0.800 0.200 CB 0.941 12 residues pruned to eliminate duplicates Z: 8 7.049 1.522 0.503 0.720 1.000 0.571 CB 0.954 8 residues pruned to eliminate duplicates Z: 6 4.713 1.765 0.458 0.382 0.600 0.600 CB 1.547 Z: 6 6.734 1.498 0.851 0.711 0.800 0.600 N 1.120 12 residues pruned to eliminate duplicates Z: 7 4.001 1.798 0.250 0.354 0.667 0.167 CB 1.276 7 residues pruned to eliminate duplicates Z: 6 16.952 2.429 0.879 0.552 1.000 0.400 N 1.580 7 residues pruned to eliminate duplicates Z: 8 12.517 1.953 0.699 0.772 1.000 0.429 N 1.122 7 residues pruned to eliminate duplicates Z: 7 13.791 2.152 0.437 0.780 1.000 0.500 N 1.422 6 residues pruned to eliminate duplicates Z: 9 8.942 1.868 0.450 0.582 0.875 0.250 CB 1.233 9 residues pruned to eliminate duplicates Z: 10 4.972 1.856 0.517 0.374 0.778 0.333 CB 0.867 10 residues pruned to eliminate duplicates Z: 9 9.109 1.886 0.640 0.697 0.875 0.500 CB 0.994 8 residues pruned to eliminate duplicates Z: 14 18.644 2.048 0.519 0.726 0.923 0.385 N 1.468 21 residues pruned to eliminate duplicates Z: 14 15.844 2.211 0.312 0.701 0.846 0.385 CB 1.491 28 residues pruned to eliminate duplicates Z: 14 19.251 2.154 0.542 0.667 0.846 0.385 CB 1.628 13 residues pruned to eliminate duplicates Z: 11 14.545 2.231 0.598 0.669 0.700 0.200 CB 1.577 11 residues pruned to eliminate duplicates Z: 14 13.564 2.043 0.637 0.497 0.769 0.385 N 1.467 14 residues pruned to eliminate duplicates Z: 11 17.329 2.410 0.504 0.572 0.800 0.400 CB 1.764 11 residues pruned to eliminate duplicates Z: 10 22.195 2.313 0.705 0.802 1.000 0.444 N 1.441 10 residues pruned to eliminate duplicates Z: 11 19.333 2.163 0.906 0.708 0.800 0.300 N 1.535 11 residues pruned to eliminate duplicates Z: 8 24.899 2.521 0.864 0.799 0.857 0.286 CB 1.798 8 residues pruned to eliminate duplicates Z: 16 15.217 2.122 0.677 0.596 0.733 0.467 N 1.373 16 residues pruned to eliminate duplicates Z: 7 2.212 1.710 -0.171 0.247 1.000 0.500 CB 0.852 7 residues pruned to eliminate duplicates Z: 6 5.093 2.046 -0.123 0.419 1.000 0.600 CB 1.382 6 residues pruned to eliminate duplicates Z: 9 5.565 1.525 0.189 0.568 0.875 0.625 CB 1.162 14 residues pruned to eliminate duplicates Z: 6 4.793 1.420 0.756 0.504 0.800 0.200 C 1.070 Z: 7 12.387 1.946 0.706 0.657 0.833 0.333 CB 1.580 7 residues pruned to eliminate duplicates Z: 8 13.819 2.012 0.462 0.729 1.000 0.714 N 1.444 8 residues pruned to eliminate duplicates Z: 7 8.107 1.851 0.001 0.670 1.000 0.667 O 1.527 7 residues pruned to eliminate duplicates Z: 7 7.997 2.119 0.079 0.673 0.833 0.667 N 1.462 8 residues pruned to eliminate duplicates Z: 8 13.542 1.980 0.287 0.709 1.000 0.429 CB 1.661 8 residues pruned to eliminate duplicates Z: 8 10.100 1.978 0.447 0.736 1.000 0.714 N 1.079 6 residues pruned to eliminate duplicates Z: 7 5.366 1.975 0.274 0.278 0.667 0.500 CA 1.677 Z: 7 7.568 2.158 0.353 0.334 0.833 0.500 O 1.523 20 residues pruned to eliminate duplicates Z: 13 12.212 1.938 0.383 0.646 0.917 0.500 CB 1.252 Z: 10 6.430 1.700 0.651 0.476 0.667 0.333 N 1.174 9 residues pruned to eliminate duplicates Z: 12 11.825 1.864 0.471 0.691 0.818 0.455 CB 1.335 12 residues pruned to eliminate duplicates Z: 11 12.210 2.152 0.384 0.494 0.900 0.400 CB 1.449 11 residues pruned to eliminate duplicates Z: 13 9.732 2.057 0.414 0.524 0.750 0.250 CB 1.258 13 residues pruned to eliminate duplicates Z: 12 10.295 2.083 0.370 0.505 0.818 0.364 CB 1.322 12 residues pruned to eliminate duplicates Z: 7 10.974 2.073 0.291 0.696 1.000 1.000 N 1.401 7 residues pruned to eliminate duplicates Z: 9 7.800 1.812 0.754 0.670 0.750 0.375 N 0.989 9 residues pruned to eliminate duplicates Z: 9 3.358 1.653 0.747 0.588 0.750 0.250 CB 0.504 9 residues pruned to eliminate duplicates Z: 7 2.715 1.817 0.779 0.317 0.667 0.167 CB 0.629 164 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 8 E: 7 F: 7 G: 8 H: 8 I: 13 J: 7 K: 13 L: 6 M: 9 N: 14 O: 6 P: 6 Q: 9 R: 7 S: 14 CC for partial structure against native data = 9.37 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.510, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3033 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 541 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.441 1.664 0.209 0.559 0.750 0.250 N 1.204 B: 8 16.123 1.853 0.732 0.813 1.000 0.857 N 1.446 9 residues pruned to eliminate duplicates C: 6 5.796 1.868 0.065 0.482 0.800 0.400 CA 1.659 D: 6 5.792 1.756 0.325 0.464 0.800 0.400 N 1.444 E: 14 17.977 2.200 0.618 0.604 0.769 0.308 N 1.650 F: 7 4.481 1.947 0.025 0.558 0.833 0.667 CB 1.040 G: 10 4.274 1.704 0.217 0.401 0.889 0.556 CB 0.857 6 residues pruned to eliminate duplicates H: 9 5.762 1.996 0.257 0.251 0.750 0.375 CB 1.441 I: 6 3.854 1.852 0.334 0.549 0.800 0.600 CB 0.831 J: 7 6.899 1.461 0.785 0.625 0.833 0.667 N 1.152 7 residues pruned to eliminate duplicates K: 6 3.141 1.961 0.247 0.703 0.800 0.600 CB 0.597 L: 8 10.326 2.256 0.978 0.704 0.714 0.429 CB 1.017 8 residues pruned to eliminate duplicates M: 7 3.210 1.808 0.146 0.451 0.833 0.500 CB 0.798 N: 7 2.607 1.832 0.667 0.679 0.667 0.500 CB 0.443 O: 6 7.188 1.952 0.192 0.695 0.800 0.800 CB 1.445 P: 13 4.411 1.714 0.340 0.199 0.667 0.417 CB 1.190 Q: 7 6.655 1.812 0.488 0.504 0.833 0.667 CB 1.204 R: 11 7.804 1.632 0.939 0.524 0.800 0.400 O 0.952 11 residues pruned to eliminate duplicates S: 6 3.340 1.500 0.450 0.467 0.800 0.600 CB 0.888 T: 14 21.523 2.279 0.447 0.666 0.923 0.385 CB 1.682 31 residues pruned to eliminate duplicates 6 1.113 1.522 -0.021 0.298 0.600 0.600 CB 0.697 ? U: 6 8.990 1.986 0.370 0.652 1.000 0.400 CB 1.282 V: 10 5.276 1.791 -0.027 0.378 0.778 0.556 CB 1.478 7 0.737 1.310 0.072 0.250 0.667 0.500 CB 0.429 ? W: 8 3.658 1.793 0.156 0.526 0.571 0.571 CB 1.137 8 residues pruned to eliminate duplicates X: 15 4.362 1.807 0.106 0.235 0.643 0.357 CB 1.234 Y: 10 13.183 2.189 0.385 0.722 0.778 0.667 CB 1.525 10 residues pruned to eliminate duplicates Z: 17 6.058 1.587 0.591 0.254 0.688 0.312 CB 1.157 17 residues pruned to eliminate duplicates Z: 6 3.422 1.499 0.812 0.444 0.600 0.400 CB 0.995 Z: 6 3.128 1.546 0.289 0.308 1.000 0.400 N 0.869 Z: 6 3.275 2.026 0.187 0.261 0.600 0.600 N 1.334 Z: 8 3.340 1.880 0.096 0.377 0.714 0.143 CB 0.979 6 1.691 1.683 -0.066 0.339 0.600 0.400 CB 0.956 ? Z: 7 3.676 1.482 0.208 0.299 0.833 0.333 N 1.259 Z: 7 4.929 1.885 0.757 0.248 1.000 0.333 CB 0.813 Z: 7 4.685 1.888 0.488 0.289 0.667 0.167 CB 1.294 Z: 6 3.262 1.419 0.134 0.795 1.000 0.600 CB 0.700 6 1.956 1.390 0.755 0.407 0.600 0.400 CB 0.659 ? Z: 8 4.318 1.838 -0.184 0.473 0.857 0.429 N 1.305 8 residues pruned to eliminate duplicates Z: 7 3.048 1.795 -0.024 0.281 0.833 0.333 CB 1.091 Z: 9 6.218 1.718 -0.087 0.650 1.000 0.625 CA 1.220 11 residues pruned to eliminate duplicates Z: 6 2.422 1.540 0.073 0.252 0.800 0.400 C 1.089 Z: 9 9.806 1.668 0.605 0.652 1.000 0.500 CB 1.125 6 1.805 1.485 -0.108 0.539 0.800 0.600 CB 0.733 ? Z: 13 7.992 1.720 0.342 0.602 0.917 0.583 CB 0.990 11 residues pruned to eliminate duplicates Z: 8 2.281 1.584 -0.169 0.454 0.857 0.429 CB 0.800 5 residues pruned to eliminate duplicates Z: 10 6.633 1.916 0.195 0.287 0.889 0.333 CB 1.381 7 residues pruned to eliminate duplicates Z: 6 3.560 1.483 0.287 0.451 0.800 0.800 CA 1.096 Z: 6 4.723 1.569 0.323 0.431 1.000 0.400 O 1.093 6 residues pruned to eliminate duplicates Z: 6 7.714 1.659 0.783 0.807 0.800 0.800 O 1.115 Z: 6 7.352 1.779 0.620 0.548 0.800 0.600 N 1.361 Z: 8 4.924 1.727 0.333 0.466 0.714 0.429 CB 1.171 Z: 9 2.848 1.542 0.200 0.293 0.625 0.375 CB 1.098 9 residues pruned to eliminate duplicates Z: 8 4.289 1.731 0.567 0.261 0.714 0.429 CB 1.100 Z: 6 2.138 1.351 0.133 0.297 0.800 0.400 O 0.979 Z: 11 6.036 1.813 0.220 0.374 0.800 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 6 3.105 1.421 0.820 0.201 0.800 0.600 C 0.958 Z: 7 3.975 1.520 0.114 0.393 0.833 0.333 N 1.287 Z: 9 4.073 1.698 0.255 0.628 0.875 0.500 CB 0.684 7 residues pruned to eliminate duplicates Z: 8 7.662 1.838 0.078 0.746 1.000 0.714 N 1.173 Z: 6 2.726 1.428 0.915 0.294 0.800 0.400 CB 0.701 Z: 6 3.084 1.564 0.193 0.358 1.000 0.600 CB 0.862 6 1.688 1.268 0.324 0.309 0.800 0.600 CB 0.695 ? Z: 8 4.171 1.409 0.611 0.378 0.857 0.286 CB 0.923 Z: 6 8.188 1.523 0.656 0.812 1.000 0.800 CA 1.107 Z: 17 7.149 1.988 0.194 0.409 0.750 0.312 CB 1.104 6 residues pruned to eliminate duplicates Z: 6 2.173 1.527 0.327 0.277 0.800 0.400 O 0.771 Z: 11 6.881 2.066 -0.019 0.498 1.000 0.600 CB 1.076 11 residues pruned to eliminate duplicates Z: 10 10.055 1.908 0.331 0.493 0.889 0.556 CB 1.496 10 residues pruned to eliminate duplicates Z: 7 2.941 1.359 0.712 0.426 0.667 0.333 CB 0.836 Z: 7 3.109 1.876 0.291 0.360 0.667 0.500 CB 0.914 Z: 7 2.411 1.228 0.283 0.387 0.833 0.667 N 0.845 Z: 6 3.109 1.169 0.529 0.507 1.000 0.800 O 0.772 Z: 6 2.174 1.002 0.464 0.828 1.000 0.800 CB 0.499 6 0.909 1.209 0.040 0.100 0.600 0.600 N 0.897 ? Z: 6 2.166 1.728 0.499 0.223 0.800 0.400 CB 0.647 5 residues pruned to eliminate duplicates Z: 6 6.158 1.342 0.654 0.752 1.000 0.800 CB 0.991 Z: 15 6.814 1.645 0.440 0.341 0.786 0.429 CB 1.164 13 residues pruned to eliminate duplicates 7 1.368 1.088 0.323 0.239 0.667 0.500 N 0.788 ? Z: 6 2.754 1.104 0.404 0.576 1.000 0.800 N 0.739 Z: 13 6.793 1.535 0.404 0.497 0.917 0.417 CB 0.995 9 residues pruned to eliminate duplicates Z: 6 4.708 1.849 0.126 0.723 0.800 0.800 CB 1.034 6 1.640 1.538 0.217 0.340 0.600 0.200 CB 0.777 ? Z: 6 2.645 1.408 0.340 0.336 1.000 0.600 CB 0.750 8 1.304 1.217 0.438 0.189 0.429 0.286 CB 0.953 ? Z: 6 3.137 1.248 0.573 0.476 0.800 0.400 N 0.915 Using tripeptides from previous cycle as seeds Z: 7 3.705 1.584 0.389 0.644 0.667 0.500 CB 0.902 Z: 8 8.198 1.506 0.688 0.716 1.000 0.429 CB 1.002 7 residues pruned to eliminate duplicates Z: 9 4.706 1.460 0.395 0.515 0.750 0.375 CB 1.073 9 residues pruned to eliminate duplicates Z: 6 2.609 1.589 0.377 0.566 0.800 0.800 CB 0.626 6 residues pruned to eliminate duplicates Z: 8 3.782 1.804 0.633 0.366 0.571 0.429 CB 0.980 6 residues pruned to eliminate duplicates Z: 6 3.429 1.624 0.277 0.345 0.800 0.400 CB 1.094 Z: 6 6.081 1.720 0.411 0.624 1.000 0.600 N 0.997 6 residues pruned to eliminate duplicates Z: 8 7.777 1.795 0.410 0.501 0.857 0.571 CB 1.354 8 residues pruned to eliminate duplicates Z: 8 8.932 1.761 0.382 0.523 1.000 0.571 CA 1.355 6 residues pruned to eliminate duplicates Z: 8 8.254 1.821 0.251 0.603 0.857 0.714 N 1.448 8 residues pruned to eliminate duplicates Z: 7 8.160 1.890 0.219 0.506 1.000 0.333 N 1.438 7 residues pruned to eliminate duplicates Z: 6 3.457 1.425 0.311 0.527 1.000 0.600 N 0.806 Z: 7 3.918 1.452 0.297 0.384 0.833 0.667 O 1.153 7 residues pruned to eliminate duplicates Z: 10 5.249 1.692 0.100 0.466 0.778 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 13 7.893 1.734 0.386 0.512 0.833 0.417 CB 1.124 13 residues pruned to eliminate duplicates Z: 9 13.331 1.930 0.576 0.647 0.875 0.500 CB 1.544 11 residues pruned to eliminate duplicates Z: 7 3.713 1.169 1.078 0.397 0.833 0.667 N 0.834 Z: 6 3.904 1.625 0.758 0.218 0.800 0.600 N 1.064 6 residues pruned to eliminate duplicates Z: 6 2.422 1.761 0.162 0.222 0.600 0.200 CB 1.223 6 residues pruned to eliminate duplicates Z: 12 8.409 1.895 0.363 0.423 0.818 0.455 CB 1.299 10 residues pruned to eliminate duplicates Z: 8 11.709 2.090 0.211 0.776 1.000 0.571 N 1.370 Z: 8 13.760 2.097 0.586 0.747 1.000 0.571 CB 1.254 8 residues pruned to eliminate duplicates Z: 8 5.449 2.073 0.257 0.652 0.714 0.429 CB 0.961 8 residues pruned to eliminate duplicates Z: 9 5.652 2.024 0.375 0.444 0.750 0.375 CB 1.014 9 residues pruned to eliminate duplicates Z: 8 9.531 2.057 0.368 0.743 1.000 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 9 10.335 2.052 0.591 0.557 1.000 0.500 CB 1.059 9 residues pruned to eliminate duplicates Z: 6 9.240 2.147 0.718 0.640 0.800 0.400 CB 1.228 6 residues pruned to eliminate duplicates Z: 10 5.944 1.846 0.148 0.730 0.778 0.444 CB 0.978 10 residues pruned to eliminate duplicates Z: 18 11.522 2.002 0.423 0.476 0.824 0.353 CB 1.220 18 residues pruned to eliminate duplicates Z: 15 12.180 2.128 0.392 0.527 0.786 0.214 CB 1.362 15 residues pruned to eliminate duplicates Z: 19 13.321 2.037 0.485 0.448 0.778 0.500 N 1.407 19 residues pruned to eliminate duplicates Z: 17 16.646 2.098 0.517 0.525 0.875 0.375 CB 1.458 17 residues pruned to eliminate duplicates Z: 13 19.291 2.364 0.650 0.530 0.833 0.167 CB 1.664 13 residues pruned to eliminate duplicates Z: 13 23.980 2.431 0.833 0.582 0.917 0.417 CB 1.567 13 residues pruned to eliminate duplicates Z: 13 17.997 2.415 0.524 0.687 0.750 0.583 CB 1.586 13 residues pruned to eliminate duplicates Z: 14 20.831 2.395 0.616 0.572 0.846 0.538 CB 1.646 14 residues pruned to eliminate duplicates Z: 17 15.603 1.958 0.540 0.728 0.750 0.562 N 1.405 17 residues pruned to eliminate duplicates Z: 15 15.054 2.198 0.444 0.530 0.786 0.429 CB 1.566 15 residues pruned to eliminate duplicates Z: 15 15.672 2.177 0.903 0.456 0.714 0.071 N 1.480 15 residues pruned to eliminate duplicates Z: 9 3.974 1.739 0.062 0.588 0.875 0.500 CB 0.800 9 residues pruned to eliminate duplicates Z: 14 6.237 1.677 0.146 0.356 0.769 0.231 CB 1.368 9 residues pruned to eliminate duplicates Z: 8 16.211 2.093 0.581 0.738 1.000 1.000 CB 1.496 14 residues pruned to eliminate duplicates Z: 8 16.005 2.205 0.417 0.783 0.857 0.857 N 1.760 8 residues pruned to eliminate duplicates Z: 9 12.228 2.163 0.518 0.647 0.875 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 9 6.349 2.064 0.802 0.545 0.500 0.375 CB 1.155 9 residues pruned to eliminate duplicates Z: 11 10.076 1.949 0.484 0.413 0.800 0.600 O 1.509 11 residues pruned to eliminate duplicates Z: 11 10.855 1.954 0.515 0.604 0.800 0.500 N 1.314 10 residues pruned to eliminate duplicates Z: 8 13.490 2.267 0.445 0.723 0.714 0.714 N 1.781 8 residues pruned to eliminate duplicates Z: 7 5.004 2.201 0.105 0.231 0.667 0.500 CB 1.723 7 residues pruned to eliminate duplicates Z: 6 3.485 2.322 -0.147 0.222 0.800 0.200 CB 1.363 Z: 7 4.413 1.943 0.131 0.382 0.667 0.667 N 1.394 4 residues pruned to eliminate duplicates Z: 8 2.881 1.732 0.384 0.270 0.857 0.286 CB 0.689 8 residues pruned to eliminate duplicates Z: 12 9.487 1.956 0.449 0.595 1.000 0.455 CB 0.922 14 residues pruned to eliminate duplicates Z: 10 6.012 1.947 0.097 0.586 0.778 0.556 CB 1.112 10 residues pruned to eliminate duplicates Z: 11 4.719 1.952 0.292 0.431 0.700 0.200 CB 0.908 11 residues pruned to eliminate duplicates Z: 9 5.606 1.976 -0.078 0.546 0.750 0.375 CB 1.387 9 residues pruned to eliminate duplicates Z: 7 5.526 1.931 -0.032 0.548 1.000 0.667 N 1.151 7 residues pruned to eliminate duplicates Z: 6 2.165 1.925 -0.316 0.315 0.800 0.200 CB 1.128 6 residues pruned to eliminate duplicates Z: 6 2.831 1.670 0.412 0.239 0.800 0.800 N 0.909 6 residues pruned to eliminate duplicates Z: 6 2.857 1.625 0.309 0.600 0.800 0.400 CB 0.682 6 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 7 F: 6 G: 7 H: 6 I: 6 J: 6 K: 6 L: 8 M: 6 N: 8 O: 6 P: 9 Q: 9 R: 8 S: 17 T: 16 U: 9 V: 9 W: 15 CC for partial structure against native data = 10.68 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.507, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.590, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3026 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 529 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.552 1.874 0.418 0.706 0.875 0.500 N 1.331 B: 8 6.025 1.693 0.366 0.440 0.857 0.429 O 1.222 C: 8 10.023 2.134 0.279 0.661 0.857 0.429 CB 1.394 8 residues pruned to eliminate duplicates D: 6 6.306 1.993 0.067 0.655 1.000 0.600 N 1.148 E: 9 16.282 2.159 0.737 0.724 0.875 0.750 CB 1.433 9 residues pruned to eliminate duplicates F: 13 14.896 2.153 0.518 0.691 0.917 0.583 CB 1.205 G: 6 4.441 1.711 0.245 0.327 0.800 0.200 N 1.409 H: 6 2.096 1.770 0.263 0.298 0.600 0.400 N 0.875 I: 12 12.196 1.888 0.545 0.741 0.909 0.545 N 1.117 11 residues pruned to eliminate duplicates J: 10 3.107 1.719 -0.126 0.380 0.778 0.333 CB 1.008 K: 8 11.761 2.098 0.317 0.778 0.857 0.857 N 1.470 11 residues pruned to eliminate duplicates L: 6 3.609 1.743 0.147 0.538 0.800 0.600 CB 0.971 M: 6 7.660 1.899 0.373 0.811 0.800 0.600 CB 1.253 5 residues pruned to eliminate duplicates N: 7 6.169 2.066 0.156 0.348 0.833 0.667 CB 1.492 O: 10 16.521 2.189 0.251 0.771 0.889 0.556 N 1.779 10 residues pruned to eliminate duplicates P: 12 7.903 1.746 0.286 0.555 0.818 0.545 CB 1.229 Q: 10 2.463 1.448 0.624 0.278 0.556 0.222 N 0.808 R: 8 2.911 1.540 0.330 0.214 0.571 0.286 CB 1.317 S: 7 3.016 1.630 -0.093 0.355 0.833 0.667 CB 1.169 T: 13 5.559 1.814 0.063 0.337 0.917 0.417 CB 1.085 13 residues pruned to eliminate duplicates U: 6 3.518 1.705 0.174 0.655 1.000 0.800 CB 0.681 V: 8 6.192 1.868 -0.035 0.709 1.000 0.571 CB 1.073 8 residues pruned to eliminate duplicates W: 9 5.881 1.914 0.801 0.289 0.875 0.375 CB 0.874 X: 6 6.141 1.993 -0.042 0.553 1.000 0.600 CB 1.366 9 1.882 1.478 0.091 0.260 0.875 0.500 CB 0.620 ? Y: 7 2.922 1.675 0.895 0.083 0.667 0.167 CB 0.966 Z: 10 10.477 2.164 0.157 0.778 0.778 0.556 CB 1.403 10 residues pruned to eliminate duplicates Z: 6 2.120 1.863 0.354 0.631 0.800 0.800 CB 0.415 Z: 7 3.485 1.617 0.279 0.306 0.833 0.333 CB 1.024 7 residues pruned to eliminate duplicates Z: 7 3.089 1.522 0.128 0.313 0.833 0.333 O 1.083 Z: 8 8.188 1.945 0.217 0.412 0.857 0.429 O 1.673 Z: 11 2.857 1.664 0.241 0.209 0.700 0.600 CB 0.881 Z: 7 6.003 1.926 0.119 0.490 0.833 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 8 3.619 1.676 -0.222 0.488 0.857 0.571 CB 1.239 6 1.957 2.065 0.016 0.241 0.400 0.200 CB 1.407 ? Z: 9 9.881 1.925 0.298 0.584 0.875 0.625 CB 1.474 10 residues pruned to eliminate duplicates Z: 9 4.926 1.883 0.088 0.488 0.875 0.500 CB 0.984 9 residues pruned to eliminate duplicates Z: 7 4.443 1.416 0.762 0.265 1.000 0.333 O 0.950 Z: 8 2.222 1.482 0.144 0.377 0.714 0.429 CB 0.790 Z: 6 4.347 1.655 0.048 0.692 0.800 0.800 CA 1.176 6 residues pruned to eliminate duplicates Z: 6 4.703 1.809 0.314 0.718 1.000 0.800 CB 0.726 Z: 8 4.767 1.525 0.619 0.509 0.714 0.286 CB 1.013 Z: 7 3.966 1.320 0.525 0.386 0.833 0.833 CB 1.090 Z: 6 3.105 1.575 0.266 0.300 0.800 0.400 CA 1.089 Z: 6 3.525 1.555 0.282 0.459 0.800 0.400 CB 1.031 Z: 7 5.618 1.618 0.263 0.548 0.833 0.333 O 1.285 Z: 8 3.248 1.786 0.083 0.436 0.714 0.286 CB 0.949 12 residues pruned to eliminate duplicates Z: 7 3.190 1.399 0.076 0.495 1.000 0.667 CB 0.869 6 residues pruned to eliminate duplicates Z: 12 4.815 1.721 0.031 0.476 0.909 0.455 CB 0.922 Z: 9 3.784 1.466 0.488 0.324 0.750 0.500 CB 0.992 7 1.966 1.412 0.160 0.180 0.833 0.167 CB 0.865 ? Z: 6 2.980 1.336 0.500 0.478 0.800 0.600 CB 0.849 Z: 11 7.751 1.699 0.805 0.360 0.800 0.400 CB 1.163 Z: 14 5.589 1.721 0.118 0.299 0.692 0.154 N 1.456 7 residues pruned to eliminate duplicates Z: 7 5.515 1.724 0.477 0.756 1.000 0.667 CB 0.704 7 residues pruned to eliminate duplicates Z: 6 2.768 1.532 0.271 0.384 0.600 0.400 O 1.199 Z: 6 2.860 1.440 0.122 0.520 0.800 0.600 CB 0.970 Z: 7 5.157 1.834 0.356 0.390 0.667 0.667 CB 1.427 7 residues pruned to eliminate duplicates Z: 6 3.268 1.694 0.539 0.416 0.800 0.400 CB 0.765 Z: 8 5.207 1.392 0.749 0.320 0.857 0.286 CB 1.150 Z: 6 4.990 1.626 0.822 0.376 0.800 0.600 O 1.074 Z: 7 3.870 1.915 0.291 0.333 0.667 0.333 N 1.152 15 residues pruned to eliminate duplicates Z: 6 2.321 1.383 0.212 0.614 0.800 0.800 CB 0.695 6 1.510 1.471 0.049 0.427 0.800 0.400 CB 0.590 ? Z: 6 2.197 0.902 0.360 0.801 1.000 1.000 CB 0.616 Z: 6 2.353 1.491 0.133 0.334 0.600 0.600 O 1.246 Z: 8 3.050 1.480 0.740 0.381 0.857 0.571 CB 0.593 Z: 14 5.420 1.961 0.301 0.318 0.615 0.308 CB 1.170 7 residues pruned to eliminate duplicates Z: 7 7.626 1.422 0.716 0.661 1.000 0.333 CB 1.099 Z: 6 2.413 1.579 0.033 0.321 0.800 0.600 N 1.006 Z: 6 2.446 1.739 0.272 0.242 0.800 0.200 N 0.834 6 1.333 1.497 0.025 0.115 0.600 0.400 N 1.052 ? Z: 8 2.355 1.305 -0.065 0.434 1.000 0.571 CB 0.782 7 1.283 1.372 0.432 0.405 0.833 0.667 CB 0.353 ? Z: 7 2.337 1.725 0.469 0.083 0.500 0.167 C 1.291 Z: 7 5.110 1.840 0.516 0.446 0.667 0.500 N 1.185 7 residues pruned to eliminate duplicates 8 1.750 1.215 -0.007 0.234 0.857 0.571 CB 0.871 ? 6 1.963 1.789 0.453 0.333 0.600 0.600 CB 0.675 ? Z: 8 4.327 1.517 0.696 0.404 0.857 0.429 CB 0.820 Z: 6 3.454 1.396 0.657 0.251 0.800 0.200 CA 1.112 7 1.789 1.128 0.414 0.331 1.000 0.667 CB 0.551 ? Z: 6 4.818 1.520 0.283 0.675 0.800 0.400 O 1.176 6 1.048 1.587 0.091 0.159 0.600 0.200 CB 0.684 ? Z: 6 2.613 1.277 0.217 0.469 1.000 0.600 CB 0.776 Z: 11 6.914 1.672 0.143 0.486 1.000 0.500 CB 1.160 Z: 7 2.367 1.493 0.278 0.249 0.667 0.667 N 1.015 Using tripeptides from previous cycle as seeds Z: 6 4.221 1.560 0.717 0.356 0.800 0.600 CB 1.030 6 1.697 1.437 0.637 0.329 0.800 0.600 CB 0.486 ? Z: 7 3.223 1.404 0.541 0.711 1.000 0.500 CB 0.502 Z: 8 5.581 1.368 0.382 0.793 1.000 0.714 CB 0.863 7 residues pruned to eliminate duplicates Z: 7 6.145 1.598 0.379 0.747 1.000 0.833 CB 0.913 6 residues pruned to eliminate duplicates Z: 8 10.088 1.522 0.705 0.680 1.000 0.571 CB 1.245 7 residues pruned to eliminate duplicates Z: 9 7.453 1.418 0.707 0.683 0.875 0.625 CB 1.052 9 residues pruned to eliminate duplicates Z: 7 4.765 1.491 0.341 0.785 0.667 0.500 O 1.136 7 residues pruned to eliminate duplicates Z: 7 5.232 1.462 0.401 0.433 1.000 0.667 N 1.118 Z: 8 7.218 1.615 0.339 0.618 0.857 0.286 CB 1.316 7 residues pruned to eliminate duplicates Z: 8 6.014 1.546 0.322 0.680 0.857 0.429 CB 1.100 7 residues pruned to eliminate duplicates Z: 7 9.474 1.657 0.587 0.805 1.000 0.500 N 1.127 7 residues pruned to eliminate duplicates Z: 6 5.189 1.643 0.356 0.669 1.000 0.600 CB 0.890 6 residues pruned to eliminate duplicates Z: 6 6.559 1.870 0.387 0.648 0.800 0.400 CB 1.231 6 residues pruned to eliminate duplicates Z: 7 5.465 1.700 0.470 0.404 0.833 0.167 CB 1.185 6 residues pruned to eliminate duplicates Z: 6 3.892 1.523 0.112 0.569 1.000 0.400 CB 0.961 Z: 7 5.539 1.747 0.163 0.421 0.833 0.167 CA 1.450 Z: 6 3.210 1.650 -0.107 0.556 1.000 0.400 N 0.923 6 residues pruned to eliminate duplicates Z: 7 6.562 2.068 0.320 0.290 0.833 0.333 CB 1.490 6 residues pruned to eliminate duplicates Z: 6 7.698 2.259 -0.118 0.515 1.000 0.400 N 1.704 7 residues pruned to eliminate duplicates Z: 7 10.767 2.167 0.289 0.537 1.000 0.667 N 1.518 7 residues pruned to eliminate duplicates Z: 6 7.335 2.111 0.258 0.503 0.800 0.600 N 1.540 6 residues pruned to eliminate duplicates Z: 6 7.676 1.697 0.631 0.545 1.000 0.600 CB 1.188 6 residues pruned to eliminate duplicates Z: 6 6.158 1.773 0.214 0.439 1.000 0.400 CA 1.363 6 residues pruned to eliminate duplicates Z: 7 4.834 1.768 0.417 0.443 0.667 0.333 CB 1.254 7 residues pruned to eliminate duplicates Z: 10 7.458 2.037 -0.017 0.396 0.889 0.444 N 1.560 12 residues pruned to eliminate duplicates Z: 7 4.214 1.584 0.349 0.219 0.833 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 8 7.526 2.143 -0.041 0.535 0.857 0.429 CB 1.560 8 residues pruned to eliminate duplicates Z: 11 9.066 1.845 0.300 0.515 0.800 0.500 CB 1.472 12 residues pruned to eliminate duplicates Z: 9 7.923 1.945 0.126 0.741 1.000 0.625 CB 1.031 Z: 7 11.490 2.064 0.325 0.792 1.000 0.667 CB 1.329 8 residues pruned to eliminate duplicates Z: 9 11.162 1.934 0.473 0.778 1.000 0.500 CB 1.084 9 residues pruned to eliminate duplicates Z: 7 9.079 1.994 0.682 0.737 0.833 0.667 CB 1.072 6 residues pruned to eliminate duplicates Z: 8 11.389 1.960 0.735 0.674 1.000 0.429 CB 1.078 8 residues pruned to eliminate duplicates Z: 6 7.374 2.017 0.294 0.765 0.800 0.800 N 1.249 6 residues pruned to eliminate duplicates Z: 9 2.600 1.744 0.316 0.294 0.750 0.375 CB 0.672 3 residues pruned to eliminate duplicates Z: 8 5.057 1.305 0.537 0.750 1.000 0.571 CB 0.762 8 residues pruned to eliminate duplicates Z: 16 6.057 1.775 0.167 0.399 0.600 0.267 CB 1.400 16 residues pruned to eliminate duplicates Z: 10 12.430 2.094 0.452 0.613 0.889 0.444 CB 1.377 10 residues pruned to eliminate duplicates Z: 9 7.957 2.168 0.251 0.415 0.750 0.125 N 1.513 9 residues pruned to eliminate duplicates Z: 13 12.474 2.028 0.506 0.597 0.833 0.250 N 1.290 13 residues pruned to eliminate duplicates Z: 13 17.955 2.232 0.700 0.526 0.917 0.333 CB 1.453 12 residues pruned to eliminate duplicates Z: 12 11.954 2.036 0.676 0.599 0.727 0.273 N 1.321 12 residues pruned to eliminate duplicates Z: 14 14.676 2.134 0.679 0.544 0.769 0.308 CB 1.415 14 residues pruned to eliminate duplicates Z: 11 20.666 2.115 0.817 0.694 1.000 0.300 N 1.424 11 residues pruned to eliminate duplicates Z: 11 18.228 2.219 0.649 0.622 0.900 0.400 N 1.560 11 residues pruned to eliminate duplicates Z: 13 12.273 2.137 0.435 0.524 0.833 0.500 CB 1.354 13 residues pruned to eliminate duplicates Z: 7 6.496 1.812 -0.065 0.612 1.000 0.333 CB 1.408 11 residues pruned to eliminate duplicates 7 0.944 1.635 -0.126 0.263 0.333 0.000 CB 1.061 ? Z: 9 17.455 2.145 0.652 0.736 1.000 0.250 CB 1.409 23 residues pruned to eliminate duplicates Z: 9 14.142 2.107 0.462 0.752 1.000 0.500 CB 1.297 9 residues pruned to eliminate duplicates Z: 11 6.458 1.969 0.404 0.311 0.900 0.400 CB 1.012 11 residues pruned to eliminate duplicates Z: 10 11.470 2.084 0.461 0.516 0.889 0.556 CB 1.392 8 residues pruned to eliminate duplicates Z: 8 8.996 2.113 0.213 0.629 0.857 0.857 CB 1.372 14 residues pruned to eliminate duplicates Z: 8 12.925 2.134 0.359 0.644 1.000 0.571 CB 1.472 8 residues pruned to eliminate duplicates Z: 11 3.055 1.768 0.207 0.242 0.700 0.400 CB 0.871 Z: 6 5.449 2.156 0.202 0.231 0.800 0.600 O 1.609 16 residues pruned to eliminate duplicates Z: 6 5.454 1.954 0.646 0.267 0.800 0.800 CB 1.235 6 residues pruned to eliminate duplicates Z: 7 7.826 2.030 0.532 0.446 0.667 0.667 N 1.629 7 residues pruned to eliminate duplicates Z: 6 8.947 1.852 0.935 0.592 0.800 0.600 CB 1.278 6 residues pruned to eliminate duplicates Z: 6 2.445 1.951 0.112 0.288 0.600 0.200 N 1.066 Z: 10 5.826 1.597 0.067 0.623 1.000 0.444 O 1.014 Z: 12 8.682 1.718 0.409 0.630 0.909 0.727 CB 1.052 9 residues pruned to eliminate duplicates Z: 7 4.633 1.598 0.036 0.688 1.000 0.667 CB 0.962 7 residues pruned to eliminate duplicates Z: 7 2.972 1.491 0.735 0.375 0.667 0.333 N 0.804 7 residues pruned to eliminate duplicates 7 1.496 1.342 0.392 0.246 0.500 0.333 CB 0.877 ? Z: 10 8.292 1.969 0.650 0.515 0.778 0.222 CB 1.078 10 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 7 F: 8 G: 7 H: 6 I: 6 J: 6 K: 8 L: 8 M: 7 N: 9 O: 7 P: 6 Q: 7 R: 19 S: 7 T: 11 U: 9 V: 13 W: 10 CC for partial structure against native data = 9.13 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.492, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.584, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3001 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 526 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.346 1.950 0.772 0.517 0.714 0.571 CA 1.408 B: 9 7.152 1.788 -0.004 0.677 0.875 0.500 N 1.379 C: 9 3.001 1.698 0.163 0.427 0.625 0.250 CB 0.927 D: 10 11.306 1.920 0.430 0.747 0.889 0.556 CB 1.238 9 residues pruned to eliminate duplicates E: 8 12.670 2.257 0.240 0.763 1.000 0.286 CB 1.355 F: 14 11.671 2.002 0.372 0.671 0.846 0.308 CB 1.189 8 residues pruned to eliminate duplicates G: 9 8.421 2.072 0.262 0.611 0.750 0.500 CB 1.367 H: 7 7.942 1.912 -0.015 0.680 1.000 0.500 CB 1.458 I: 11 7.801 1.791 0.247 0.545 0.900 0.400 CB 1.174 7 residues pruned to eliminate duplicates J: 9 6.198 2.154 -0.039 0.502 0.750 0.625 N 1.408 9 residues pruned to eliminate duplicates K: 10 3.948 1.626 0.060 0.281 0.778 0.667 CB 1.256 L: 7 4.364 2.005 0.259 0.348 0.667 0.167 CB 1.249 M: 6 4.276 1.766 0.768 0.620 0.800 0.600 CB 0.684 N: 7 4.094 1.710 -0.040 0.424 0.833 0.500 CB 1.322 7 residues pruned to eliminate duplicates O: 7 13.005 2.092 0.468 0.726 0.833 0.333 N 1.692 P: 6 8.303 2.096 0.513 0.682 1.000 0.800 CB 0.990 5 residues pruned to eliminate duplicates Q: 6 5.561 1.835 0.445 0.375 0.800 0.800 CB 1.340 R: 12 4.301 1.738 0.232 0.274 0.636 0.455 CB 1.229 S: 6 2.266 1.534 -0.035 0.436 0.600 0.400 O 1.219 T: 9 2.535 1.723 0.645 0.181 0.500 0.125 CB 0.928 9 residues pruned to eliminate duplicates U: 9 4.919 1.603 0.433 0.334 0.750 0.250 CB 1.211 V: 6 4.514 1.876 0.236 0.760 0.800 0.600 N 0.864 W: 8 8.533 1.562 0.804 0.740 0.857 0.429 CB 1.077 X: 7 5.229 1.719 0.196 0.692 0.833 0.667 CB 1.045 4 residues pruned to eliminate duplicates Y: 6 6.731 1.993 0.944 0.524 0.600 0.600 CB 1.264 6 1.641 1.750 0.546 0.294 0.400 0.400 CB 0.855 ? Z: 7 7.483 1.606 0.870 0.548 0.833 0.333 CB 1.165 Z: 7 3.336 1.747 0.899 0.247 0.667 0.333 CB 0.824 Z: 7 3.497 1.610 -0.072 0.363 1.000 0.667 CB 1.106 7 1.615 1.137 0.562 0.236 0.833 0.500 CB 0.605 ? Z: 6 3.720 1.577 0.010 0.486 0.800 0.600 CB 1.324 Z: 6 3.879 1.866 0.164 0.604 1.000 0.800 CB 0.723 Z: 8 3.440 1.883 -0.349 0.664 1.000 0.714 CB 0.912 8 residues pruned to eliminate duplicates Z: 8 8.617 1.862 0.165 0.832 1.000 0.714 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 6.488 1.698 -0.130 0.850 1.000 0.800 O 1.455 Z: 7 2.460 1.598 0.025 0.449 1.000 0.333 CB 0.647 Z: 8 4.625 1.551 0.675 0.370 0.857 0.429 CB 0.902 Z: 7 8.456 1.782 0.924 0.509 0.833 0.333 CB 1.197 6 residues pruned to eliminate duplicates Z: 7 4.590 1.502 0.331 0.790 0.833 0.833 CB 0.872 7 residues pruned to eliminate duplicates Z: 6 6.714 1.758 0.942 0.516 0.800 0.400 CB 1.082 Z: 14 5.465 1.655 -0.181 0.548 1.000 0.462 CB 1.067 Z: 15 8.200 1.653 0.323 0.550 0.857 0.286 CB 1.114 Z: 6 3.528 1.931 0.160 0.736 0.800 0.400 CB 0.712 6 1.516 1.160 0.269 0.210 0.800 0.400 CB 0.811 ? Z: 10 11.640 1.767 0.798 0.732 1.000 0.444 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 5.113 1.464 0.319 0.701 0.833 0.667 CB 1.080 Z: 7 5.154 1.665 0.159 0.558 0.833 0.500 N 1.236 Z: 13 3.934 1.694 0.385 0.288 0.750 0.417 CB 0.820 14 residues pruned to eliminate duplicates Z: 6 5.437 1.873 0.049 0.490 1.000 0.800 CB 1.249 Z: 6 3.519 1.592 0.067 0.576 0.800 0.400 CA 1.076 Z: 6 2.264 1.466 -0.012 0.477 0.800 0.400 CB 0.894 Z: 7 4.911 1.808 0.520 0.410 0.833 0.333 CB 0.962 Z: 6 2.336 1.950 -0.043 0.279 0.800 0.400 CB 0.898 6 1.519 1.772 -0.072 0.287 1.000 0.600 CB 0.525 ? Z: 6 2.604 1.477 0.049 0.542 0.800 0.600 O 0.901 Z: 6 4.592 1.441 0.624 0.368 1.000 0.400 CB 1.011 Z: 7 3.595 1.597 0.737 0.249 0.667 0.333 CB 1.060 Z: 6 4.761 1.510 0.591 0.436 1.000 0.600 CB 0.947 Z: 6 2.108 1.459 -0.189 0.627 1.000 0.800 CB 0.707 Z: 8 5.850 1.363 0.832 0.581 0.857 0.857 CB 0.956 Z: 6 3.101 1.520 0.546 0.618 0.600 0.400 CB 0.880 Z: 7 2.559 1.382 -0.095 0.392 0.833 0.667 CB 1.123 Z: 8 11.624 2.188 0.824 0.819 1.000 0.714 CB 0.834 8 residues pruned to eliminate duplicates Z: 7 7.494 2.021 0.385 0.380 1.000 0.500 CB 1.242 7 residues pruned to eliminate duplicates Z: 7 4.136 1.535 0.530 0.242 0.833 0.500 CB 1.163 6 1.727 1.720 0.188 0.221 0.400 0.400 CB 1.310 ? Z: 7 3.073 1.584 0.250 0.245 0.833 0.500 CB 1.021 Z: 6 2.730 1.039 0.390 0.705 1.000 0.600 CB 0.702 Z: 12 4.603 1.680 -0.078 0.427 0.818 0.455 CB 1.181 12 residues pruned to eliminate duplicates Z: 6 4.208 1.570 0.813 0.260 0.800 0.400 CB 1.088 Z: 6 2.329 1.437 0.159 0.312 0.800 0.600 N 0.962 Z: 8 2.734 1.409 0.408 0.196 1.000 0.429 CB 0.748 Z: 6 3.395 1.401 0.467 0.400 0.800 0.600 N 1.027 Z: 8 5.768 2.074 0.366 0.485 0.714 0.714 CB 1.094 7 residues pruned to eliminate duplicates Z: 7 6.141 1.431 0.484 0.573 1.000 0.667 N 1.100 Z: 7 3.175 1.881 0.193 0.338 0.667 0.333 CB 1.034 Z: 8 2.779 1.251 0.515 0.325 0.714 0.571 O 0.940 Z: 9 9.021 1.845 0.592 0.638 0.625 0.500 CB 1.526 Z: 8 2.008 1.572 0.282 0.212 0.571 0.286 CB 0.925 7 1.957 1.381 0.146 0.259 0.667 0.333 CB 0.998 ? Z: 6 5.593 1.437 0.471 0.611 1.000 0.600 CB 1.065 Z: 6 2.294 0.970 0.519 0.729 1.000 0.600 CB 0.567 Z: 6 2.633 1.348 0.926 0.286 0.800 0.400 N 0.721 Z: 6 2.491 1.227 0.137 0.492 1.000 0.800 N 0.805 6 1.921 1.679 -0.239 0.462 1.000 0.800 CB 0.699 ? Z: 6 3.991 1.280 1.093 0.376 1.000 0.600 CB 0.761 Z: 6 2.879 1.442 0.476 0.292 0.800 0.800 O 0.955 Using tripeptides from previous cycle as seeds Z: 7 3.519 2.021 0.194 0.366 0.667 0.333 CB 1.032 7 residues pruned to eliminate duplicates Z: 7 4.076 1.979 0.126 0.331 0.833 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 6 2.351 1.599 0.062 0.466 0.800 0.600 CB 0.801 6 residues pruned to eliminate duplicates Z: 7 3.925 1.620 0.029 0.481 0.833 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 6 6.291 1.715 0.149 0.687 0.800 0.800 CA 1.504 5 residues pruned to eliminate duplicates Z: 6 5.984 1.845 0.371 0.445 1.000 0.600 CB 1.119 6 residues pruned to eliminate duplicates Z: 6 8.221 1.813 0.588 0.555 0.800 0.400 CB 1.512 Z: 6 10.178 1.782 0.908 0.596 0.800 0.400 N 1.526 6 residues pruned to eliminate duplicates Z: 6 10.262 1.831 0.634 0.621 1.000 0.800 N 1.369 6 residues pruned to eliminate duplicates Z: 6 4.421 1.421 0.720 0.438 1.000 0.600 O 0.863 Z: 8 5.677 1.439 0.776 0.544 0.714 0.143 CB 1.126 Z: 8 5.025 1.520 0.162 0.690 1.000 0.143 N 0.903 7 residues pruned to eliminate duplicates Z: 7 6.347 1.604 0.269 0.799 1.000 0.833 CB 0.980 7 residues pruned to eliminate duplicates Z: 7 5.704 1.442 0.379 0.843 1.000 0.833 CB 0.873 7 residues pruned to eliminate duplicates 7 1.887 1.546 0.341 0.531 0.667 0.500 CB 0.540 ? Z: 6 3.091 1.595 0.364 0.595 0.600 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 7 6.882 1.744 0.307 0.589 1.000 0.833 N 1.132 Z: 8 7.449 1.604 0.388 0.705 0.857 0.571 N 1.224 8 residues pruned to eliminate duplicates Z: 9 10.143 1.513 0.684 0.670 1.000 0.500 O 1.204 7 residues pruned to eliminate duplicates Z: 8 8.906 1.620 0.498 0.671 1.000 0.714 O 1.185 8 residues pruned to eliminate duplicates Z: 8 5.319 1.547 0.381 0.759 0.857 0.571 O 0.872 8 residues pruned to eliminate duplicates Z: 8 4.400 1.541 0.446 0.432 0.714 0.286 CB 1.121 12 residues pruned to eliminate duplicates Z: 10 6.827 1.562 0.344 0.646 0.778 0.444 CB 1.216 10 residues pruned to eliminate duplicates Z: 8 5.996 1.781 0.429 0.428 0.857 0.286 CB 1.119 8 residues pruned to eliminate duplicates 6 1.671 1.712 0.207 0.530 0.400 0.200 N 0.877 ? Z: 7 6.233 1.597 0.497 0.443 1.000 0.333 N 1.129 3 residues pruned to eliminate duplicates Z: 8 5.362 1.400 0.439 0.722 0.857 0.714 O 0.961 8 residues pruned to eliminate duplicates Z: 6 3.280 1.707 0.362 0.436 0.800 0.200 N 0.842 6 residues pruned to eliminate duplicates Z: 7 15.820 2.363 0.512 0.523 1.000 0.500 CB 1.767 8 residues pruned to eliminate duplicates Z: 8 5.400 1.605 0.402 0.473 0.857 0.714 CB 1.088 8 residues pruned to eliminate duplicates Z: 6 8.565 2.224 0.514 0.372 1.000 0.200 CB 1.305 6 residues pruned to eliminate duplicates Z: 6 10.393 2.394 0.160 0.506 1.000 0.400 CB 1.663 6 residues pruned to eliminate duplicates Z: 7 4.745 1.646 0.333 0.482 1.000 0.167 CB 0.899 7 residues pruned to eliminate duplicates Z: 7 3.491 1.614 0.238 0.495 1.000 0.333 CB 0.718 6 residues pruned to eliminate duplicates Z: 7 5.032 1.889 0.201 0.532 1.000 0.667 CB 0.878 7 residues pruned to eliminate duplicates Z: 9 2.722 1.847 0.062 0.292 0.750 0.375 CB 0.827 9 residues pruned to eliminate duplicates Z: 14 5.130 1.924 0.250 0.220 0.846 0.154 CB 0.971 14 residues pruned to eliminate duplicates Z: 14 5.507 1.934 0.626 0.162 0.692 0.077 N 1.061 14 residues pruned to eliminate duplicates Z: 11 9.018 1.922 0.257 0.529 0.900 0.300 N 1.275 11 residues pruned to eliminate duplicates Z: 16 8.215 2.017 0.254 0.469 0.800 0.400 CB 1.082 16 residues pruned to eliminate duplicates Z: 7 12.206 2.092 0.334 0.763 0.833 0.500 CB 1.696 7 residues pruned to eliminate duplicates Z: 14 5.543 2.005 0.234 0.293 0.692 0.231 CB 1.132 14 residues pruned to eliminate duplicates Z: 19 11.185 1.950 0.574 0.480 0.833 0.444 CB 1.052 19 residues pruned to eliminate duplicates Z: 10 17.106 2.061 0.709 0.756 0.889 0.667 CB 1.450 14 residues pruned to eliminate duplicates Z: 8 11.630 2.250 0.365 0.739 0.857 0.571 N 1.347 8 residues pruned to eliminate duplicates Z: 9 14.721 2.256 0.533 0.753 0.875 0.375 CB 1.372 9 residues pruned to eliminate duplicates Z: 10 14.201 2.177 0.673 0.595 0.889 0.444 N 1.335 9 residues pruned to eliminate duplicates Z: 9 13.198 2.123 0.844 0.648 0.875 0.500 N 1.186 16 residues pruned to eliminate duplicates Z: 8 15.590 2.133 0.532 0.713 1.000 0.714 N 1.487 8 residues pruned to eliminate duplicates Z: 10 13.547 1.918 0.463 0.705 1.000 0.333 CB 1.335 10 residues pruned to eliminate duplicates Z: 9 17.065 2.126 0.567 0.730 1.000 0.750 CB 1.473 9 residues pruned to eliminate duplicates Z: 10 12.928 1.976 0.384 0.793 0.889 0.667 CB 1.372 10 residues pruned to eliminate duplicates Z: 9 10.317 2.182 0.463 0.447 0.875 0.500 CB 1.379 9 residues pruned to eliminate duplicates Z: 16 8.490 1.926 0.105 0.379 0.933 0.400 CB 1.255 11 residues pruned to eliminate duplicates Z: 9 12.747 2.018 0.469 0.635 0.875 0.625 N 1.531 25 residues pruned to eliminate duplicates Z: 7 8.945 2.297 0.113 0.531 1.000 0.333 CB 1.385 Z: 6 10.402 1.947 0.987 0.376 1.000 1.000 CB 1.372 6 residues pruned to eliminate duplicates Z: 6 7.265 1.879 0.427 0.439 0.800 0.800 N 1.613 Z: 6 4.299 1.383 0.590 0.710 1.000 0.800 O 0.722 9 residues pruned to eliminate duplicates Z: 6 5.024 1.866 0.191 0.513 0.800 0.600 CB 1.247 Z: 12 8.690 1.681 0.084 0.664 1.000 0.455 CB 1.235 6 residues pruned to eliminate duplicates Z: 8 7.347 1.621 0.348 0.635 1.000 0.571 CB 1.120 7 residues pruned to eliminate duplicates Z: 7 8.157 1.650 0.683 0.663 0.833 0.333 N 1.238 7 residues pruned to eliminate duplicates Z: 7 11.599 1.785 0.589 0.696 1.000 0.833 CB 1.396 7 residues pruned to eliminate duplicates Z: 7 6.153 1.876 0.266 0.544 0.833 0.333 N 1.216 6 residues pruned to eliminate duplicates Z: 8 6.458 1.900 0.392 0.734 0.857 0.571 CB 0.872 8 residues pruned to eliminate duplicates Z: 6 8.622 1.950 0.502 0.829 1.000 0.800 N 0.990 6 residues pruned to eliminate duplicates Z: 6 3.779 1.952 0.475 0.465 0.600 0.600 N 1.014 6 residues pruned to eliminate duplicates Z: 6 6.805 1.846 0.692 0.706 0.800 0.800 CB 1.010 6 residues pruned to eliminate duplicates Z: 6 7.593 1.725 0.577 0.766 1.000 0.600 CB 0.987 5 residues pruned to eliminate duplicates Z: 7 4.446 1.551 0.441 0.622 0.833 0.833 CB 0.869 7 residues pruned to eliminate duplicates 173 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 15 E: 7 F: 6 G: 10 H: 6 I: 6 J: 6 K: 6 L: 8 M: 9 N: 6 O: 9 P: 7 Q: 8 R: 9 S: 9 T: 9 U: 14 CC for partial structure against native data = 8.76 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.460, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.585, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.585, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.585, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.583, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2945 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 541 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.146 1.892 -0.102 0.716 0.875 0.500 CB 1.398 B: 8 11.524 2.171 0.087 0.731 0.857 0.571 CB 1.750 9 residues pruned to eliminate duplicates C: 9 8.921 2.053 0.108 0.712 1.000 0.500 CB 1.144 D: 6 5.380 1.981 0.470 0.571 0.800 0.600 CB 0.964 E: 7 4.863 1.921 -0.040 0.503 0.833 0.833 CB 1.289 F: 8 8.659 2.207 0.575 0.522 0.857 0.714 CB 1.074 G: 6 5.808 1.798 0.186 0.484 1.000 0.400 CB 1.237 H: 14 7.799 1.871 0.379 0.444 0.846 0.462 CB 1.050 I: 8 5.624 1.886 0.264 0.564 1.000 0.429 CB 0.838 J: 7 10.133 2.087 0.505 0.443 1.000 0.500 CB 1.396 K: 6 5.687 1.733 0.822 0.422 1.000 0.600 CB 0.873 L: 8 7.727 2.035 0.115 0.521 0.857 0.571 CB 1.471 7 residues pruned to eliminate duplicates M: 6 4.158 1.801 0.078 0.823 1.000 0.600 CB 0.724 N: 9 13.683 1.816 0.521 0.690 1.000 0.625 N 1.471 O: 7 11.196 1.755 0.672 0.765 1.000 0.833 O 1.231 P: 10 7.408 2.083 0.000 0.808 1.000 0.333 CB 0.906 10 residues pruned to eliminate duplicates Q: 7 7.382 2.014 -0.083 0.683 1.000 0.667 CB 1.379 6 residues pruned to eliminate duplicates R: 6 5.860 1.553 0.729 0.409 0.800 0.800 N 1.341 S: 10 7.483 1.756 0.582 0.543 0.889 0.778 CB 0.968 T: 7 4.011 1.812 0.619 0.375 0.500 0.333 CB 1.276 7 residues pruned to eliminate duplicates U: 12 8.580 1.844 0.274 0.565 0.909 0.727 CB 1.137 V: 9 7.585 1.699 0.471 0.411 1.000 0.375 CB 1.179 W: 7 8.724 2.270 -0.075 0.713 1.000 0.833 CB 1.398 6 residues pruned to eliminate duplicates X: 8 8.509 1.716 0.706 0.792 0.857 0.714 CB 0.992 Y: 10 7.398 1.792 0.069 0.604 0.889 0.556 O 1.312 7 residues pruned to eliminate duplicates Z: 9 7.419 1.912 0.242 0.544 0.750 0.500 N 1.411 6 residues pruned to eliminate duplicates Z: 9 4.861 2.029 -0.005 0.469 0.625 0.500 CB 1.406 9 residues pruned to eliminate duplicates Z: 7 9.250 1.883 0.293 0.510 1.000 0.500 N 1.535 7 residues pruned to eliminate duplicates Z: 6 3.333 1.643 -0.124 0.499 0.800 0.400 CB 1.297 6 0.902 1.533 -0.103 0.298 0.800 0.600 CB 0.460 ? Z: 8 3.112 1.574 0.573 0.132 0.857 0.286 CB 0.877 Z: 11 8.487 1.917 0.518 0.409 0.700 0.200 CB 1.450 Z: 7 6.968 2.105 0.034 0.539 0.833 0.167 CB 1.510 6 residues pruned to eliminate duplicates Z: 7 3.873 1.821 0.559 0.391 0.500 0.333 CB 1.250 7 residues pruned to eliminate duplicates Z: 10 5.074 1.947 -0.005 0.729 0.889 0.444 CB 0.800 Z: 8 6.234 1.982 0.550 0.563 0.857 0.714 CB 0.841 Z: 6 6.146 1.856 0.323 0.353 1.000 0.200 CB 1.312 6 residues pruned to eliminate duplicates Z: 6 7.290 1.922 0.388 0.708 0.800 0.800 CB 1.264 10 residues pruned to eliminate duplicates Z: 13 11.866 1.913 0.468 0.512 0.833 0.500 N 1.447 Z: 10 6.674 1.748 0.171 0.499 0.889 0.556 CB 1.223 Z: 6 6.020 1.676 0.710 0.626 1.000 0.600 CA 0.834 6 residues pruned to eliminate duplicates Z: 6 10.953 1.943 0.371 0.850 1.000 0.600 N 1.362 6 residues pruned to eliminate duplicates Z: 6 4.218 1.745 -0.082 0.766 1.000 0.400 N 0.931 Z: 7 5.955 1.727 0.420 0.244 1.000 0.667 CB 1.332 Z: 10 11.245 1.772 0.514 0.739 1.000 0.889 CB 1.128 15 residues pruned to eliminate duplicates Z: 8 5.099 1.659 0.788 0.289 0.571 0.286 CB 1.441 Z: 10 6.821 1.801 0.045 0.571 1.000 0.556 CB 1.129 Z: 6 6.620 1.772 0.278 0.764 0.800 0.800 O 1.293 Z: 16 8.333 1.956 0.401 0.466 0.867 0.400 CB 0.938 6 residues pruned to eliminate duplicates Z: 12 4.976 1.369 0.467 0.336 1.000 0.364 CB 0.893 Z: 9 6.606 2.014 -0.136 0.747 0.875 0.750 CB 1.230 Z: 6 2.290 1.375 0.892 0.297 0.600 0.400 CB 0.823 Z: 6 4.823 1.890 0.118 0.837 0.800 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 6 6.813 2.011 0.299 0.616 1.000 0.400 CB 1.045 6 residues pruned to eliminate duplicates Z: 14 7.221 1.858 0.286 0.434 0.769 0.538 N 1.167 9 residues pruned to eliminate duplicates Z: 13 5.721 1.710 0.469 0.179 0.750 0.333 CB 1.291 Z: 7 6.093 1.727 0.583 0.512 0.667 0.167 CB 1.349 7 residues pruned to eliminate duplicates Z: 7 8.317 1.680 0.651 0.461 1.000 0.833 CB 1.274 7 residues pruned to eliminate duplicates 6 1.738 1.486 0.283 0.267 0.600 0.600 CB 0.886 ? Z: 7 8.340 1.718 0.435 0.498 1.000 0.833 N 1.385 6 residues pruned to eliminate duplicates Z: 7 5.391 1.750 0.670 0.321 0.833 0.500 CB 1.101 8 residues pruned to eliminate duplicates Z: 10 3.189 1.659 0.040 0.248 0.889 0.444 N 0.927 Z: 6 3.347 1.625 0.609 0.450 1.000 0.800 CB 0.603 Z: 14 3.325 1.335 0.477 0.263 0.769 0.615 CB 0.797 Z: 7 5.762 1.869 0.108 0.789 1.000 0.833 CB 0.881 7 residues pruned to eliminate duplicates Z: 7 9.242 1.835 0.382 0.624 0.833 0.667 C 1.589 Z: 11 5.033 1.845 0.639 0.354 0.600 0.200 N 1.027 Z: 6 10.560 1.815 0.618 0.616 1.000 0.800 CA 1.441 6 residues pruned to eliminate duplicates 7 1.814 1.351 0.067 0.335 0.667 0.333 C 0.922 ? Z: 9 3.972 1.568 0.090 0.654 0.875 0.875 CB 0.814 Z: 7 2.326 1.374 0.302 0.244 0.667 0.500 C 1.071 Z: 6 2.247 1.482 1.451 0.287 0.400 0.400 CB 0.878 Z: 10 4.890 1.759 0.143 0.533 0.778 0.556 CB 1.009 10 residues pruned to eliminate duplicates Z: 6 10.468 1.789 0.733 0.790 0.800 0.600 CB 1.463 Z: 6 2.531 1.760 0.191 0.301 0.600 0.600 N 1.124 Z: 7 6.112 1.477 0.440 0.797 1.000 0.833 CB 0.905 Z: 8 2.419 1.596 0.001 0.343 0.714 0.429 CB 0.950 Z: 7 4.811 1.642 0.784 0.288 0.667 0.667 O 1.277 7 residues pruned to eliminate duplicates Z: 6 2.190 1.330 0.233 0.298 1.000 0.400 CB 0.748 Z: 6 4.449 1.453 0.822 0.486 0.800 0.600 CB 0.953 Z: 6 2.145 1.330 0.491 0.413 0.800 0.400 N 0.662 4 residues pruned to eliminate duplicates Z: 6 5.602 1.623 0.417 0.481 1.000 0.600 N 1.110 Z: 9 4.929 1.816 0.372 0.451 0.750 0.625 CB 0.980 8 residues pruned to eliminate duplicates Z: 6 2.163 1.258 0.450 0.461 0.800 0.600 CB 0.690 Z: 7 3.193 1.339 0.051 0.652 0.833 0.833 N 0.965 7 1.399 1.761 0.346 0.098 0.667 0.333 CB 0.605 ? Z: 10 2.323 1.565 0.265 0.328 0.556 0.222 N 0.851 10 residues pruned to eliminate duplicates Z: 8 5.838 1.528 0.649 0.490 1.000 1.000 CB 0.884 Z: 16 6.478 1.740 0.282 0.460 0.733 0.267 CB 1.065 10 residues pruned to eliminate duplicates Z: 8 2.073 1.392 0.667 0.388 0.429 0.286 CB 0.887 Z: 15 6.967 1.853 0.298 0.486 0.786 0.357 CB 0.999 14 residues pruned to eliminate duplicates 8 1.481 1.754 0.381 0.254 0.429 0.286 CB 0.715 ? Z: 12 6.402 1.891 0.159 0.334 0.727 0.455 CB 1.451 11 residues pruned to eliminate duplicates Z: 7 2.161 1.283 0.014 0.750 0.833 0.667 CB 0.651 Z: 20 9.609 1.819 0.570 0.348 0.789 0.421 CB 1.154 19 residues pruned to eliminate duplicates 8 1.668 1.408 0.098 0.366 0.571 0.571 O 0.824 ? Z: 7 5.325 1.523 0.521 0.404 0.833 0.667 N 1.246 7 1.556 1.131 0.152 0.271 0.667 0.667 N 0.948 ? Z: 7 3.359 1.354 1.060 0.245 0.667 0.333 C 0.990 Z: 6 4.114 1.593 0.077 0.691 0.800 0.600 N 1.125 Z: 7 6.583 1.900 0.276 0.644 0.833 0.667 CB 1.163 7 residues pruned to eliminate duplicates Z: 7 4.191 1.294 0.641 0.416 1.000 0.667 CB 0.880 Z: 6 5.493 1.635 0.593 0.328 0.800 0.400 CA 1.425 Z: 6 2.429 1.672 0.140 0.459 0.600 0.400 CB 0.991 Using tripeptides from previous cycle as seeds Z: 6 3.566 1.711 0.674 0.333 0.600 0.200 N 1.114 Z: 6 2.482 1.669 -0.049 0.223 1.000 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 8 7.413 2.052 0.264 0.502 0.714 0.429 N 1.509 8 residues pruned to eliminate duplicates Z: 8 8.597 2.074 0.431 0.518 0.714 0.429 N 1.506 8 residues pruned to eliminate duplicates Z: 7 6.241 1.571 0.539 0.360 1.000 0.333 O 1.226 6 residues pruned to eliminate duplicates Z: 6 6.432 1.586 0.815 0.462 1.000 1.000 CB 1.039 6 residues pruned to eliminate duplicates Z: 10 7.005 1.561 0.289 0.528 1.000 0.556 N 1.129 9 residues pruned to eliminate duplicates Z: 7 3.876 1.503 0.343 0.391 0.833 0.333 CA 1.057 Z: 7 5.502 1.359 0.833 0.385 1.000 0.500 CB 1.019 7 residues pruned to eliminate duplicates Z: 6 6.544 1.869 0.625 0.460 0.800 0.400 CB 1.255 6 residues pruned to eliminate duplicates Z: 7 11.071 1.869 0.486 0.620 1.000 0.500 CB 1.453 Z: 6 13.488 2.001 0.645 0.713 1.000 0.400 CB 1.510 6 residues pruned to eliminate duplicates Z: 7 10.065 1.898 0.591 0.549 1.000 0.500 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 8.619 1.843 0.167 0.755 0.857 0.571 CB 1.408 Z: 6 8.009 1.742 0.337 0.726 1.000 0.800 CB 1.255 6 residues pruned to eliminate duplicates Z: 8 8.470 1.904 0.237 0.521 1.000 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 8 6.980 1.783 0.158 0.748 0.857 0.714 N 1.194 8 residues pruned to eliminate duplicates Z: 8 7.488 1.914 0.332 0.582 0.857 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 10 6.675 1.642 0.424 0.608 0.889 0.667 CB 0.967 10 residues pruned to eliminate duplicates Z: 10 7.648 1.702 0.500 0.492 0.889 0.556 CB 1.133 9 residues pruned to eliminate duplicates Z: 10 12.608 1.679 0.590 0.721 1.000 0.889 N 1.289 11 residues pruned to eliminate duplicates Z: 10 13.232 1.790 0.660 0.603 0.889 0.667 CB 1.514 9 residues pruned to eliminate duplicates Z: 8 16.518 1.962 0.730 0.678 1.000 0.571 N 1.561 9 residues pruned to eliminate duplicates Z: 10 8.631 1.684 0.451 0.553 0.889 0.556 N 1.257 10 residues pruned to eliminate duplicates Z: 12 7.338 1.685 0.431 0.467 0.727 0.545 N 1.305 12 residues pruned to eliminate duplicates Z: 7 4.644 1.665 0.642 0.337 0.667 0.500 N 1.243 7 residues pruned to eliminate duplicates Z: 7 8.079 1.848 0.656 0.462 0.833 0.333 CB 1.344 Z: 6 4.112 1.341 0.352 0.395 1.000 0.400 CA 1.133 12 residues pruned to eliminate duplicates Z: 8 6.808 1.600 0.692 0.600 0.714 0.286 N 1.210 8 residues pruned to eliminate duplicates Z: 6 4.589 1.865 0.232 0.314 0.800 0.200 N 1.372 6 residues pruned to eliminate duplicates Z: 8 6.889 1.921 0.458 0.405 0.714 0.286 N 1.438 8 residues pruned to eliminate duplicates Z: 7 6.537 1.822 0.562 0.564 0.667 0.500 CB 1.322 7 residues pruned to eliminate duplicates Z: 10 8.548 1.866 0.385 0.505 0.778 0.333 N 1.411 9 residues pruned to eliminate duplicates Z: 8 11.127 1.849 0.664 0.700 1.000 0.571 CB 1.140 8 residues pruned to eliminate duplicates Z: 7 8.417 1.973 0.115 0.594 1.000 0.500 N 1.427 5 residues pruned to eliminate duplicates Z: 7 11.550 2.194 0.108 0.658 1.000 0.833 CB 1.676 6 residues pruned to eliminate duplicates Z: 7 9.983 1.854 0.564 0.687 0.833 0.500 N 1.421 7 residues pruned to eliminate duplicates Z: 7 12.972 2.341 0.471 0.448 1.000 0.333 CB 1.622 7 residues pruned to eliminate duplicates Z: 6 11.797 2.397 0.436 0.493 1.000 0.400 CB 1.543 6 residues pruned to eliminate duplicates Z: 6 5.730 1.843 0.122 0.442 1.000 0.800 N 1.315 Z: 7 11.184 2.248 0.537 0.798 0.833 0.833 N 1.222 16 residues pruned to eliminate duplicates Z: 9 6.994 2.133 0.166 0.548 0.750 0.500 CB 1.265 Z: 10 10.753 2.115 0.340 0.810 1.000 0.444 CB 0.965 22 residues pruned to eliminate duplicates Z: 9 16.790 2.193 0.833 0.613 1.000 0.500 N 1.326 10 residues pruned to eliminate duplicates Z: 10 10.219 2.036 0.632 0.583 0.778 0.667 CB 1.217 10 residues pruned to eliminate duplicates Z: 12 7.303 1.825 0.769 0.503 0.818 0.000 CB 0.831 12 residues pruned to eliminate duplicates Z: 9 13.614 2.230 0.652 0.720 0.875 0.500 N 1.224 9 residues pruned to eliminate duplicates Z: 10 9.141 2.078 0.177 0.705 1.000 0.667 CB 1.034 16 residues pruned to eliminate duplicates Z: 9 19.064 2.237 0.733 0.750 0.875 0.625 CB 1.589 9 residues pruned to eliminate duplicates Z: 7 6.815 2.210 0.001 0.364 0.833 0.667 CB 1.745 7 residues pruned to eliminate duplicates Z: 13 7.774 1.854 0.354 0.416 0.833 0.417 CB 1.172 13 residues pruned to eliminate duplicates Z: 9 8.976 2.113 0.209 0.511 1.000 0.625 CB 1.229 9 residues pruned to eliminate duplicates Z: 11 12.556 2.059 0.525 0.567 0.800 0.700 CB 1.481 11 residues pruned to eliminate duplicates Z: 11 16.623 2.090 0.641 0.567 1.000 0.700 CB 1.437 10 residues pruned to eliminate duplicates Z: 6 8.110 2.198 0.667 0.275 1.000 0.200 CB 1.278 Z: 6 4.887 2.009 -0.102 0.448 1.000 0.400 CB 1.278 6 residues pruned to eliminate duplicates Z: 8 4.938 1.887 0.264 0.257 0.857 0.143 N 1.206 8 residues pruned to eliminate duplicates Z: 6 2.466 1.608 -0.123 0.482 0.800 0.600 CB 0.995 Z: 7 7.875 1.996 0.331 0.575 0.833 0.000 CB 1.350 12 residues pruned to eliminate duplicates Z: 9 8.704 1.744 0.306 0.622 0.875 0.625 N 1.375 7 residues pruned to eliminate duplicates Z: 9 9.913 1.951 0.212 0.669 1.000 0.625 CB 1.269 12 residues pruned to eliminate duplicates Z: 9 9.063 1.908 0.178 0.619 1.000 0.625 CB 1.273 9 residues pruned to eliminate duplicates Z: 8 7.641 1.966 0.372 0.479 1.000 0.429 N 1.094 7 residues pruned to eliminate duplicates Z: 9 8.931 1.908 0.124 0.662 1.000 0.750 N 1.267 9 residues pruned to eliminate duplicates Z: 11 7.689 1.895 0.636 0.470 0.800 0.400 N 1.010 11 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 8 E: 7 F: 7 G: 16 H: 18 I: 8 J: 7 K: 6 L: 7 M: 8 N: 9 O: 7 P: 9 Q: 14 R: 6 S: 9 T: 11 U: 14 CC for partial structure against native data = 9.85 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.513, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.687 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.696 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.703 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2956 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 554 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.742 1.601 0.653 0.572 0.833 0.500 CB 1.163 B: 7 5.700 1.582 0.478 0.607 1.000 0.667 CA 0.899 7 residues pruned to eliminate duplicates C: 10 12.144 1.943 0.545 0.672 1.000 0.778 CB 1.151 D: 6 4.896 2.136 -0.391 0.541 1.000 0.800 CB 1.618 6 residues pruned to eliminate duplicates E: 9 11.276 2.047 0.249 0.720 1.000 0.750 CB 1.278 9 residues pruned to eliminate duplicates F: 6 9.567 2.334 0.319 0.622 0.800 0.600 CB 1.549 G: 10 4.448 1.829 0.357 0.458 0.667 0.444 CB 0.935 H: 12 7.775 1.941 0.483 0.369 0.818 0.636 CB 1.145 I: 8 8.923 2.060 0.143 0.580 0.857 0.571 CB 1.547 7 residues pruned to eliminate duplicates J: 11 9.381 2.114 0.399 0.360 0.800 0.700 CB 1.457 11 residues pruned to eliminate duplicates K: 9 6.875 2.059 0.299 0.325 0.875 0.625 CB 1.259 L: 7 5.684 1.859 -0.070 0.873 1.000 1.000 CB 0.977 7 residues pruned to eliminate duplicates M: 9 9.774 2.087 0.499 0.282 0.875 0.500 CB 1.615 9 residues pruned to eliminate duplicates N: 9 7.470 2.082 0.133 0.510 0.875 0.875 CB 1.266 9 residues pruned to eliminate duplicates O: 8 6.791 1.797 0.183 0.537 1.000 0.429 CB 1.165 P: 6 3.947 1.859 -0.205 0.647 0.800 0.400 CB 1.302 Q: 9 4.241 1.730 -0.096 0.577 0.875 0.500 N 1.017 10 residues pruned to eliminate duplicates R: 8 7.879 1.889 0.385 0.510 0.714 0.429 N 1.577 S: 9 8.197 1.728 0.417 0.528 0.875 0.375 CB 1.316 T: 7 10.168 2.186 -0.012 0.748 1.000 0.333 CB 1.540 U: 9 13.211 2.062 0.662 0.677 0.875 0.625 CB 1.323 10 residues pruned to eliminate duplicates V: 8 2.452 1.560 -0.064 0.315 0.714 0.571 CB 1.089 W: 6 3.487 1.595 0.388 0.348 0.600 0.400 CB 1.384 X: 11 4.931 1.768 0.578 0.371 0.600 0.400 CB 1.069 Y: 7 9.568 1.829 0.257 0.707 1.000 0.833 N 1.408 Z: 8 6.067 1.969 0.082 0.570 0.714 0.429 CB 1.408 8 residues pruned to eliminate duplicates Z: 7 4.439 1.669 0.371 0.660 0.667 0.333 CB 1.024 Z: 7 4.149 1.596 0.309 0.290 0.833 0.500 CB 1.232 Z: 6 3.780 1.478 0.629 0.289 0.800 0.800 CB 1.113 Z: 9 8.047 1.742 0.525 0.781 1.000 0.500 N 0.836 Z: 7 2.364 1.385 0.204 0.601 0.667 0.667 N 0.788 Z: 7 3.547 1.649 0.246 0.290 0.833 0.833 N 1.070 Z: 6 7.440 1.672 0.370 0.560 1.000 0.800 N 1.371 Z: 6 6.663 1.892 -0.070 0.755 1.000 1.000 CB 1.350 Z: 13 6.165 1.880 0.211 0.400 0.750 0.500 CB 1.158 10 residues pruned to eliminate duplicates Z: 7 2.577 1.688 -0.039 0.338 0.667 0.500 CB 1.161 Z: 7 6.466 1.851 0.375 0.676 0.667 0.333 CB 1.322 Z: 9 3.831 1.670 0.397 0.393 0.875 0.625 N 0.743 Z: 7 3.571 1.500 0.178 0.379 1.000 0.833 O 0.939 Z: 9 5.196 1.789 0.236 0.503 0.875 0.625 N 0.946 Z: 11 6.212 1.804 -0.038 0.574 0.900 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 7 5.689 2.089 0.213 0.412 0.833 0.500 N 1.207 7 residues pruned to eliminate duplicates Z: 6 4.076 1.539 0.671 0.574 0.800 0.400 CB 0.825 Z: 6 2.150 1.446 0.240 0.533 1.000 0.600 CB 0.519 Z: 7 8.974 2.065 0.320 0.567 1.000 0.500 CB 1.259 7 residues pruned to eliminate duplicates Z: 6 2.863 1.543 0.666 0.319 0.600 0.400 CB 1.013 Z: 6 5.214 1.767 0.500 0.454 0.800 0.400 CA 1.153 Z: 7 6.244 1.768 0.309 0.320 1.000 0.833 CB 1.344 7 residues pruned to eliminate duplicates Z: 11 6.892 1.874 0.384 0.322 0.900 0.400 CB 1.136 Z: 10 5.099 1.704 0.488 0.361 0.778 0.333 CB 1.000 Z: 7 6.602 1.695 0.508 0.674 1.000 0.667 CB 0.898 Z: 9 5.907 1.521 0.535 0.273 0.875 0.375 N 1.323 Z: 6 2.571 1.544 0.353 0.288 0.800 0.800 CB 0.872 Z: 6 2.847 1.654 0.190 0.328 0.600 0.600 N 1.302 Z: 7 2.361 1.560 0.552 0.288 0.667 0.167 CB 0.758 Z: 8 5.225 1.538 0.230 0.563 0.857 0.571 N 1.146 7 residues pruned to eliminate duplicates Z: 6 3.940 1.555 0.144 0.574 1.000 0.600 O 0.922 Z: 6 4.386 1.771 0.013 0.724 0.800 0.800 N 1.116 4 residues pruned to eliminate duplicates Z: 6 6.165 1.984 -0.028 0.678 1.000 0.800 N 1.215 7 residues pruned to eliminate duplicates 6 0.628 1.179 0.576 0.310 0.400 0.400 CB 0.466 ? Z: 6 2.472 1.552 0.354 0.331 0.600 0.400 N 1.055 Z: 8 3.196 1.502 0.165 0.240 0.857 0.429 N 1.088 Z: 8 4.238 1.855 0.559 0.302 0.714 0.429 N 0.967 Z: 6 2.439 1.653 0.199 0.303 0.600 0.400 CB 1.142 Z: 9 4.261 1.498 0.385 0.406 0.875 0.375 CB 0.916 Z: 6 3.941 1.762 0.345 0.305 0.800 0.400 C 1.155 Z: 6 6.490 1.602 0.464 0.532 1.000 1.000 CB 1.200 Z: 8 2.388 1.570 0.265 0.590 0.857 0.571 CB 0.486 Z: 6 6.117 1.928 0.116 0.659 1.000 0.800 CB 1.098 Z: 8 6.577 1.828 0.620 0.310 0.857 0.429 CB 1.210 8 residues pruned to eliminate duplicates Z: 12 8.470 1.595 0.171 0.670 1.000 0.636 CB 1.168 6 1.535 1.783 -0.079 0.298 0.600 0.600 CB 0.873 ? Z: 8 2.083 1.372 0.476 0.191 0.571 0.571 CB 0.984 Z: 8 2.936 1.372 0.549 0.441 0.714 0.571 CB 0.777 Z: 7 4.859 2.099 0.289 0.477 0.667 0.500 CB 1.125 Z: 8 8.413 1.604 0.850 0.507 0.857 0.429 N 1.241 Z: 6 4.980 1.393 0.581 0.689 0.800 0.600 CB 1.063 Z: 7 2.590 1.390 0.288 0.540 0.833 0.667 CB 0.682 Z: 7 2.593 1.465 0.516 0.291 0.500 0.333 O 1.205 Z: 9 2.361 1.192 0.371 0.339 0.750 0.500 CA 0.811 Z: 6 2.302 1.539 -0.096 0.515 0.800 0.600 CB 0.912 Z: 10 4.615 1.882 0.326 0.413 0.667 0.556 CB 1.013 10 residues pruned to eliminate duplicates Z: 6 2.477 1.503 -0.187 0.695 1.000 0.600 N 0.758 Z: 6 2.226 1.621 0.201 0.466 0.800 0.200 CB 0.662 Z: 9 4.475 1.795 0.027 0.389 0.875 0.625 CB 1.104 Z: 10 9.677 1.661 0.542 0.776 0.889 0.667 N 1.110 10 residues pruned to eliminate duplicates Z: 7 5.592 1.843 0.094 0.555 0.833 0.500 CB 1.287 Z: 6 2.243 1.365 0.147 0.549 1.000 0.600 CB 0.611 Z: 8 5.815 1.772 -0.045 0.754 1.000 0.571 CB 1.036 6 residues pruned to eliminate duplicates Z: 10 3.263 1.331 0.592 0.231 0.667 0.333 CB 1.053 Z: 11 2.386 1.482 0.511 0.354 0.500 0.400 CB 0.789 Z: 16 7.635 1.918 0.118 0.316 0.933 0.467 CB 1.207 9 residues pruned to eliminate duplicates 6 1.777 1.352 0.519 0.428 0.600 0.400 CB 0.695 ? Z: 6 3.379 1.675 0.407 0.489 0.800 0.400 CB 0.811 Z: 6 3.259 1.563 0.035 0.575 0.800 0.600 CB 1.048 7 1.455 1.350 -0.248 0.413 1.000 0.500 CB 0.641 ? Z: 6 4.773 1.879 0.577 0.383 0.800 0.200 CB 1.019 6 residues pruned to eliminate duplicates Z: 8 2.782 1.304 0.550 0.278 0.571 0.429 CB 1.170 6 1.062 1.403 0.193 0.606 0.800 0.400 CB 0.321 ? Z: 16 4.663 1.606 0.328 0.332 0.733 0.400 CB 0.925 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.803 2.094 0.211 0.490 0.625 0.500 O 1.534 9 residues pruned to eliminate duplicates Z: 9 8.156 2.153 0.309 0.349 0.875 0.625 CB 1.377 12 residues pruned to eliminate duplicates Z: 8 6.767 1.744 0.110 0.526 1.000 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 9 12.074 2.118 0.444 0.491 1.000 0.875 CB 1.409 9 residues pruned to eliminate duplicates Z: 6 2.548 1.492 0.499 0.143 0.800 0.600 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 5.927 1.722 0.510 0.264 1.000 0.600 CB 1.334 6 residues pruned to eliminate duplicates Z: 7 4.591 1.724 0.098 0.427 0.833 0.500 CB 1.282 7 residues pruned to eliminate duplicates Z: 6 4.138 1.584 0.421 0.253 0.800 0.400 N 1.364 Z: 6 3.148 1.372 0.106 0.410 1.000 0.800 CA 1.019 Z: 7 4.411 1.411 0.421 0.439 0.833 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 10 3.722 1.561 -0.070 0.481 0.889 0.667 CB 0.980 7 residues pruned to eliminate duplicates Z: 7 5.900 1.649 0.256 0.311 1.000 0.333 CB 1.434 7 residues pruned to eliminate duplicates Z: 15 10.673 1.893 0.620 0.417 0.857 0.571 CB 1.184 14 residues pruned to eliminate duplicates Z: 7 3.820 1.281 0.718 0.383 0.833 0.667 N 0.964 7 residues pruned to eliminate duplicates Z: 10 5.905 2.054 0.486 0.432 0.778 0.222 CB 0.890 10 residues pruned to eliminate duplicates Z: 17 6.498 1.844 0.483 0.357 0.625 0.375 CB 1.109 17 residues pruned to eliminate duplicates Z: 15 6.734 1.900 0.517 0.403 0.714 0.429 CB 0.968 15 residues pruned to eliminate duplicates Z: 15 7.925 1.959 0.340 0.373 0.786 0.357 CB 1.177 15 residues pruned to eliminate duplicates Z: 15 6.540 2.000 0.326 0.406 0.643 0.357 CB 1.132 15 residues pruned to eliminate duplicates Z: 16 8.880 1.951 0.258 0.382 0.800 0.400 CB 1.324 16 residues pruned to eliminate duplicates Z: 18 11.106 1.935 0.512 0.360 0.882 0.353 CB 1.214 19 residues pruned to eliminate duplicates Z: 6 5.407 1.752 0.062 0.410 1.000 0.600 CB 1.429 9 residues pruned to eliminate duplicates Z: 6 2.771 1.625 0.562 0.249 0.800 0.800 CB 0.814 6 residues pruned to eliminate duplicates Z: 12 7.714 1.618 0.554 0.345 0.818 0.364 CB 1.338 Z: 6 3.519 1.277 0.632 0.569 0.800 0.600 CB 0.883 5 residues pruned to eliminate duplicates Z: 7 8.092 1.690 0.543 0.692 0.833 0.667 N 1.275 Z: 8 5.333 1.542 0.547 0.600 0.714 0.571 N 1.076 7 residues pruned to eliminate duplicates Z: 6 7.532 1.758 0.419 0.722 0.800 0.800 CB 1.382 7 residues pruned to eliminate duplicates Z: 9 8.174 1.409 0.521 0.763 1.000 0.375 N 1.067 7 residues pruned to eliminate duplicates Z: 6 5.407 1.452 0.355 0.752 1.000 0.400 CB 0.982 Z: 8 8.696 1.678 0.290 0.685 1.000 0.714 CB 1.282 6 residues pruned to eliminate duplicates Z: 9 11.864 1.959 0.316 0.722 1.000 0.750 CA 1.332 9 residues pruned to eliminate duplicates Z: 9 15.484 1.941 0.510 0.695 1.000 0.875 CA 1.562 9 residues pruned to eliminate duplicates Z: 9 13.310 1.887 0.542 0.737 1.000 0.750 CA 1.307 9 residues pruned to eliminate duplicates Z: 9 9.777 1.749 0.304 0.712 0.875 0.500 CB 1.429 9 residues pruned to eliminate duplicates Z: 9 9.994 1.856 0.567 0.483 0.875 0.625 CA 1.413 9 residues pruned to eliminate duplicates Z: 7 9.386 1.877 0.525 0.631 0.833 0.667 N 1.420 7 residues pruned to eliminate duplicates Z: 7 7.117 1.757 0.496 0.605 0.833 0.500 N 1.200 7 residues pruned to eliminate duplicates Z: 7 6.212 1.743 0.328 0.488 1.000 0.333 CB 1.108 12 residues pruned to eliminate duplicates Z: 7 2.618 1.334 0.136 0.395 1.000 0.500 CA 0.788 7 residues pruned to eliminate duplicates Z: 8 5.883 1.605 0.344 0.607 0.857 0.571 CB 1.087 8 residues pruned to eliminate duplicates Z: 8 4.795 1.293 0.546 0.694 0.714 0.286 O 1.063 13 residues pruned to eliminate duplicates Z: 6 5.703 1.489 0.606 0.791 1.000 0.800 CB 0.826 5 residues pruned to eliminate duplicates Z: 7 4.921 1.503 0.487 0.851 0.833 0.500 CB 0.798 7 residues pruned to eliminate duplicates Z: 9 5.013 2.060 -0.242 0.504 1.000 0.625 CB 1.131 8 residues pruned to eliminate duplicates Z: 8 8.134 1.900 0.127 0.585 0.857 0.571 N 1.543 8 residues pruned to eliminate duplicates Z: 7 8.687 1.962 0.084 0.634 1.000 0.667 CB 1.471 7 residues pruned to eliminate duplicates Z: 7 5.751 2.138 0.191 0.337 0.833 0.167 CB 1.322 7 residues pruned to eliminate duplicates Z: 11 10.834 2.042 0.372 0.485 0.900 0.300 CB 1.380 7 residues pruned to eliminate duplicates Z: 6 8.306 1.962 0.408 0.613 0.800 0.600 CB 1.510 6 residues pruned to eliminate duplicates Z: 12 9.683 2.069 0.182 0.397 0.909 0.182 CB 1.464 11 residues pruned to eliminate duplicates Z: 10 9.135 1.830 0.338 0.800 1.000 0.556 CB 0.956 9 residues pruned to eliminate duplicates Z: 11 10.016 1.651 0.814 0.584 0.900 0.300 N 1.083 11 residues pruned to eliminate duplicates Z: 6 6.079 1.889 0.757 0.373 1.000 0.400 CB 0.938 5 residues pruned to eliminate duplicates Z: 9 13.218 2.187 0.354 0.717 1.000 0.750 CB 1.297 9 residues pruned to eliminate duplicates Z: 10 11.910 2.078 0.240 0.602 0.889 0.667 CB 1.572 7 residues pruned to eliminate duplicates Z: 11 12.053 1.988 0.470 0.759 0.900 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 10 11.985 2.168 0.437 0.506 0.778 0.444 CB 1.640 10 residues pruned to eliminate duplicates Z: 10 14.579 2.215 0.636 0.501 0.889 0.556 N 1.508 10 residues pruned to eliminate duplicates Z: 8 14.843 2.122 0.621 0.593 1.000 0.429 CB 1.492 10 residues pruned to eliminate duplicates Z: 8 15.976 2.348 0.811 0.660 0.857 0.286 CB 1.428 8 residues pruned to eliminate duplicates Z: 10 16.284 2.043 0.732 0.512 1.000 0.444 N 1.516 10 residues pruned to eliminate duplicates Z: 16 12.092 1.826 0.415 0.489 0.933 0.333 CB 1.308 23 residues pruned to eliminate duplicates Z: 8 6.335 1.638 0.440 0.736 1.000 0.857 CB 0.821 8 residues pruned to eliminate duplicates Z: 10 8.853 1.847 0.257 0.562 0.889 0.444 CB 1.347 10 residues pruned to eliminate duplicates Z: 9 5.048 1.933 0.139 0.500 0.625 0.500 CB 1.297 9 residues pruned to eliminate duplicates Z: 8 9.546 1.849 0.484 0.529 0.857 0.286 CB 1.490 9 residues pruned to eliminate duplicates Z: 10 10.316 1.863 0.143 0.722 1.000 0.778 N 1.322 10 residues pruned to eliminate duplicates Z: 10 6.566 2.043 0.374 0.454 0.889 0.444 N 0.920 10 residues pruned to eliminate duplicates Z: 8 7.833 2.029 0.213 0.548 1.000 0.714 CB 1.148 8 residues pruned to eliminate duplicates 7 1.460 1.379 0.490 0.083 0.667 0.167 CB 0.746 ? 203 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 8 E: 6 F: 9 G: 6 H: 7 I: 9 J: 18 K: 8 L: 8 M: 9 N: 8 O: 9 P: 7 Q: 8 R: 13 S: 11 T: 10 U: 15 V: 15 CC for partial structure against native data = 10.95 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.498, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.581, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.591, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.587, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.585, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2921 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 547 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.055 1.941 -0.007 0.646 0.875 0.625 CB 1.657 B: 6 4.391 1.602 0.254 0.646 0.800 0.800 CB 1.066 C: 11 7.883 1.884 0.344 0.757 0.800 0.500 CB 0.979 8 residues pruned to eliminate duplicates D: 11 10.278 1.989 0.208 0.704 0.900 0.800 CB 1.248 12 residues pruned to eliminate duplicates E: 7 5.025 1.896 -0.109 0.840 1.000 1.000 CB 0.906 7 residues pruned to eliminate duplicates F: 7 11.584 2.071 0.494 0.790 1.000 0.833 CB 1.185 G: 8 8.814 1.732 0.239 0.854 1.000 0.714 CB 1.146 8 residues pruned to eliminate duplicates H: 15 10.483 1.975 0.449 0.456 0.786 0.429 N 1.303 I: 6 8.833 2.137 0.364 0.543 0.800 0.400 CB 1.623 J: 6 2.163 1.808 0.163 0.425 0.600 0.400 CB 0.829 K: 13 5.302 1.604 0.433 0.275 0.917 0.417 CB 0.937 L: 11 5.186 1.697 0.854 0.296 0.600 0.300 CB 1.091 M: 8 3.681 1.486 0.482 0.214 0.857 0.571 CB 1.033 N: 11 3.774 1.505 0.144 0.549 0.800 0.200 N 0.826 O: 12 6.404 1.626 0.383 0.459 0.818 0.636 CB 1.095 P: 13 7.927 1.947 0.375 0.460 0.833 0.333 CB 1.068 Q: 6 6.190 2.075 0.470 0.482 0.600 0.600 CB 1.540 R: 12 7.766 2.025 0.332 0.272 0.727 0.273 N 1.547 S: 6 7.504 2.188 0.176 0.531 0.800 0.600 CB 1.581 T: 7 5.365 1.824 0.277 0.536 0.667 0.667 CA 1.362 U: 6 4.457 1.633 0.664 0.396 0.800 0.600 N 1.024 V: 7 6.039 1.926 0.435 0.624 0.667 0.333 CB 1.190 W: 8 5.240 1.664 0.313 0.554 0.857 0.429 CB 1.003 X: 8 3.187 1.939 -0.084 0.170 0.714 0.286 CB 1.416 Y: 10 11.505 1.670 0.588 0.695 0.889 0.778 CA 1.361 Z: 8 10.459 1.962 0.186 0.767 0.857 0.714 CA 1.566 8 residues pruned to eliminate duplicates Z: 8 6.427 2.018 0.174 0.558 0.857 0.571 CB 1.130 7 residues pruned to eliminate duplicates 6 1.501 1.104 0.243 0.310 1.000 0.400 CB 0.604 ? Z: 7 2.952 1.500 0.190 0.681 0.667 0.333 CB 0.857 Z: 8 5.165 1.824 0.601 0.213 0.857 0.714 CB 1.095 Z: 7 2.206 1.567 0.495 0.321 0.500 0.500 CB 0.937 6 residues pruned to eliminate duplicates Z: 8 4.377 1.777 0.186 0.646 0.714 0.429 CB 0.959 8 residues pruned to eliminate duplicates Z: 7 3.734 1.367 0.269 0.323 1.000 0.667 N 1.068 Z: 10 3.722 1.577 0.585 0.227 0.556 0.333 C 1.229 Z: 7 2.793 1.449 1.014 0.287 0.667 0.500 CB 0.745 Z: 11 6.298 1.778 -0.029 0.538 0.800 0.500 CB 1.391 Z: 8 6.875 1.709 0.567 0.320 0.857 0.857 CB 1.381 Z: 13 5.105 1.834 0.159 0.248 0.750 0.500 CB 1.236 Z: 16 7.117 1.878 0.180 0.408 0.800 0.267 CB 1.142 13 residues pruned to eliminate duplicates Z: 10 4.285 1.480 0.495 0.234 0.667 0.333 N 1.319 Z: 6 2.609 1.654 -0.013 0.472 0.800 0.800 CB 0.919 Z: 10 6.023 1.800 0.337 0.466 0.778 0.444 CB 1.111 Z: 7 5.867 1.980 0.043 0.404 1.000 0.333 CB 1.283 8 residues pruned to eliminate duplicates Z: 6 2.717 1.468 -0.031 0.299 1.000 0.800 CB 1.069 Z: 7 4.676 1.913 -0.040 0.404 0.833 0.667 CB 1.380 Z: 6 3.173 1.576 0.205 0.608 0.800 0.800 CB 0.843 Z: 9 4.526 1.881 0.283 0.266 0.750 0.500 CB 1.155 Z: 6 7.941 1.939 0.226 0.642 1.000 1.000 O 1.308 Z: 6 2.065 1.926 0.117 0.318 0.600 0.400 CB 0.875 6 residues pruned to eliminate duplicates Z: 6 2.547 1.362 0.430 0.438 0.800 0.400 CB 0.779 Z: 6 6.084 1.688 0.186 0.733 1.000 1.000 CB 1.103 5 residues pruned to eliminate duplicates Z: 6 5.054 1.360 0.161 0.813 1.000 0.600 CA 1.091 Z: 6 2.777 1.353 1.198 0.357 0.600 0.600 N 0.812 6 1.515 1.580 -0.264 0.335 1.000 0.400 CB 0.698 ? Z: 6 2.668 1.752 0.040 0.339 0.600 0.400 CB 1.301 Z: 7 3.456 1.814 0.185 0.401 0.667 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 11 6.424 1.732 0.186 0.384 0.900 0.400 CB 1.244 Z: 8 3.063 1.656 0.198 0.212 0.714 0.571 N 1.147 Z: 6 3.063 1.057 1.103 0.719 0.600 0.400 N 0.842 Z: 11 5.754 1.635 0.544 0.398 0.800 0.600 CB 1.003 8 residues pruned to eliminate duplicates Z: 9 3.882 1.459 0.152 0.442 0.875 0.625 CB 0.990 Z: 8 5.720 1.808 0.579 0.547 0.714 0.429 CB 1.013 4 residues pruned to eliminate duplicates Z: 7 5.110 1.465 0.251 0.762 1.000 0.833 N 0.902 7 residues pruned to eliminate duplicates Z: 6 5.359 1.667 0.619 0.594 0.800 0.600 N 1.015 Z: 7 7.719 1.661 0.261 0.743 1.000 0.500 CB 1.209 5 residues pruned to eliminate duplicates Z: 12 5.945 1.600 0.637 0.445 0.818 0.545 CB 0.885 13 residues pruned to eliminate duplicates Z: 7 3.931 1.402 0.027 0.602 1.000 0.500 CB 1.011 Z: 14 12.403 1.981 0.229 0.454 0.923 0.385 CB 1.605 12 residues pruned to eliminate duplicates Z: 6 4.364 1.645 0.378 0.611 0.800 0.600 CB 0.969 Z: 6 10.542 1.785 0.727 0.715 1.000 0.800 CB 1.258 11 residues pruned to eliminate duplicates 7 1.944 1.487 0.212 0.526 0.833 0.667 CB 0.515 ? 6 1.868 1.438 0.414 0.472 0.600 0.600 N 0.705 ? Z: 7 3.836 1.486 0.906 0.346 0.667 0.333 N 0.981 Z: 6 2.144 1.763 0.273 0.260 0.600 0.400 CB 0.937 6 1.877 1.501 -0.217 0.513 1.000 0.800 N 0.705 ? 7 1.492 1.389 -0.131 0.247 0.667 0.667 CB 1.014 ? 6 1.845 1.214 0.380 0.342 0.800 0.400 N 0.731 ? Z: 7 4.384 1.806 0.234 0.597 0.833 0.667 CB 0.879 7 1.983 1.414 0.225 0.247 1.000 0.667 CB 0.626 ? Z: 7 4.174 1.526 0.381 0.579 1.000 0.667 CB 0.749 Z: 12 6.270 1.646 0.250 0.491 0.727 0.273 CB 1.274 10 residues pruned to eliminate duplicates Z: 9 5.120 1.954 0.031 0.413 0.875 0.375 CB 1.124 7 residues pruned to eliminate duplicates Z: 7 4.004 1.129 0.677 0.493 1.000 0.500 CB 0.870 Z: 6 3.013 1.527 0.285 0.384 1.000 0.600 CB 0.777 Z: 6 4.435 1.322 1.004 0.664 1.000 0.400 CB 0.643 Z: 6 2.452 1.702 0.212 0.265 0.600 0.600 CB 1.158 Z: 10 5.582 1.498 0.083 0.511 0.889 0.556 CB 1.276 Z: 7 2.261 1.511 0.435 0.244 0.667 0.500 CB 0.858 Z: 8 4.545 1.531 0.323 0.315 0.857 0.571 N 1.214 Using tripeptides from previous cycle as seeds Z: 7 2.917 1.934 0.543 0.414 0.667 0.333 CB 0.655 7 residues pruned to eliminate duplicates Z: 8 4.502 1.958 0.270 0.445 0.857 0.286 CB 0.845 13 residues pruned to eliminate duplicates Z: 6 5.689 1.763 0.814 0.451 0.800 0.600 CB 1.045 Z: 6 8.130 1.957 0.467 0.298 1.000 0.600 CB 1.587 6 residues pruned to eliminate duplicates Z: 8 3.981 1.633 0.281 0.290 0.857 0.286 CB 1.062 8 residues pruned to eliminate duplicates Z: 6 6.763 2.242 0.188 0.272 0.800 0.400 O 1.840 6 residues pruned to eliminate duplicates Z: 9 9.935 2.104 0.427 0.315 0.875 0.500 CB 1.642 9 residues pruned to eliminate duplicates Z: 6 6.296 1.492 0.475 0.495 1.000 0.600 CB 1.286 6 residues pruned to eliminate duplicates Z: 8 8.609 2.006 0.478 0.466 0.857 0.571 CB 1.326 8 residues pruned to eliminate duplicates 6 1.454 1.761 0.270 0.142 0.400 0.200 CB 1.133 ? Z: 8 5.692 1.647 0.562 0.279 0.857 0.714 CB 1.252 8 residues pruned to eliminate duplicates Z: 8 5.262 1.750 0.338 0.299 1.000 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 6 4.311 1.352 0.514 0.338 1.000 0.600 O 1.123 4 residues pruned to eliminate duplicates Z: 6 5.396 1.806 -0.033 0.554 1.000 0.800 N 1.311 6 residues pruned to eliminate duplicates Z: 14 7.480 1.935 0.191 0.368 0.923 0.538 CB 1.123 13 residues pruned to eliminate duplicates Z: 7 3.835 1.488 0.156 0.587 0.833 0.500 CB 1.005 7 residues pruned to eliminate duplicates Z: 9 3.913 1.896 0.220 0.261 0.625 0.250 CB 1.258 8 residues pruned to eliminate duplicates Z: 6 5.028 1.750 0.133 0.423 0.800 0.600 O 1.536 6 residues pruned to eliminate duplicates Z: 19 8.212 1.889 0.235 0.335 0.833 0.389 CB 1.193 19 residues pruned to eliminate duplicates Z: 15 5.084 1.670 0.322 0.279 0.857 0.357 CB 0.921 15 residues pruned to eliminate duplicates Z: 21 7.585 1.836 0.312 0.278 0.800 0.250 CB 1.131 21 residues pruned to eliminate duplicates Z: 20 8.334 1.881 0.370 0.252 0.842 0.263 CB 1.171 20 residues pruned to eliminate duplicates Z: 8 8.740 1.997 0.279 0.477 0.857 0.143 CB 1.544 22 residues pruned to eliminate duplicates Z: 6 7.412 2.167 0.260 0.365 0.800 0.200 N 1.755 6 residues pruned to eliminate duplicates Z: 12 9.033 1.988 0.413 0.429 0.818 0.364 N 1.275 12 residues pruned to eliminate duplicates Z: 12 6.906 1.891 0.267 0.418 0.818 0.364 CB 1.157 12 residues pruned to eliminate duplicates Z: 13 9.562 1.890 0.476 0.502 0.917 0.500 CB 1.077 12 residues pruned to eliminate duplicates Z: 6 8.233 1.834 0.268 0.581 1.000 0.600 CB 1.464 Z: 7 5.954 1.505 0.656 0.570 0.833 0.667 CB 1.094 5 residues pruned to eliminate duplicates Z: 6 3.991 1.367 0.266 0.692 0.800 0.400 O 1.081 6 residues pruned to eliminate duplicates Z: 7 6.459 1.648 0.600 0.495 0.833 0.333 N 1.206 7 residues pruned to eliminate duplicates Z: 8 8.237 1.566 0.494 0.792 0.857 0.714 N 1.201 8 residues pruned to eliminate duplicates Z: 8 5.483 1.563 0.033 0.784 1.000 0.714 N 1.000 8 residues pruned to eliminate duplicates Z: 8 5.648 1.534 0.223 0.648 0.857 0.429 N 1.156 8 residues pruned to eliminate duplicates Z: 9 6.425 1.686 0.253 0.515 0.875 0.250 CB 1.211 Z: 6 8.414 1.494 0.813 0.712 1.000 0.200 CB 1.147 7 residues pruned to eliminate duplicates Z: 9 13.100 1.901 0.382 0.747 1.000 0.750 CA 1.413 9 residues pruned to eliminate duplicates Z: 9 10.613 1.854 0.235 0.615 1.000 0.500 CA 1.470 9 residues pruned to eliminate duplicates Z: 8 10.070 1.877 0.566 0.560 0.857 0.429 N 1.425 8 residues pruned to eliminate duplicates Z: 9 5.876 1.743 0.149 0.651 0.750 0.375 N 1.201 9 residues pruned to eliminate duplicates Z: 11 10.212 1.756 0.477 0.476 0.900 0.900 CB 1.417 11 residues pruned to eliminate duplicates Z: 9 9.239 1.865 0.298 0.626 0.875 0.625 CB 1.370 9 residues pruned to eliminate duplicates Z: 8 19.793 2.029 0.731 0.766 1.000 0.714 N 1.682 10 residues pruned to eliminate duplicates Z: 6 2.915 1.496 0.209 0.336 1.000 0.400 CB 0.862 6 residues pruned to eliminate duplicates Z: 7 5.177 1.434 0.942 0.674 0.833 0.333 CB 0.775 Z: 6 5.550 1.614 0.820 0.765 0.800 0.400 CB 0.835 6 residues pruned to eliminate duplicates Z: 7 6.348 2.101 0.170 0.512 1.000 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 7 7.113 2.066 0.137 0.664 0.833 0.500 CB 1.274 7 residues pruned to eliminate duplicates Z: 8 5.189 1.918 0.193 0.465 0.857 0.714 CB 1.036 8 residues pruned to eliminate duplicates Z: 7 7.670 1.957 0.383 0.427 0.833 0.167 CB 1.497 7 residues pruned to eliminate duplicates Z: 10 8.082 2.313 0.264 0.242 0.667 0.333 CB 1.864 10 residues pruned to eliminate duplicates Z: 10 4.862 2.261 0.276 0.347 0.556 0.111 CB 1.194 10 residues pruned to eliminate duplicates Z: 9 8.028 2.280 0.350 0.271 0.750 0.250 CB 1.594 7 residues pruned to eliminate duplicates 6 1.613 1.805 0.039 0.183 0.400 0.000 CB 1.408 ? Z: 6 4.769 1.721 0.178 0.488 0.800 0.200 N 1.332 6 residues pruned to eliminate duplicates Z: 8 4.990 1.944 0.284 0.477 0.714 0.429 N 1.083 8 residues pruned to eliminate duplicates Z: 8 5.627 2.092 0.316 0.478 0.571 0.429 CB 1.383 8 residues pruned to eliminate duplicates Z: 8 4.656 1.992 0.138 0.613 0.857 0.429 CB 0.814 8 residues pruned to eliminate duplicates Z: 8 8.473 2.119 0.106 0.641 0.857 0.571 CB 1.397 8 residues pruned to eliminate duplicates Z: 8 9.842 2.090 0.319 0.638 1.000 0.429 CB 1.186 8 residues pruned to eliminate duplicates Z: 8 5.979 2.035 1.248 0.465 0.714 0.143 CB 0.717 Z: 9 7.702 1.935 0.399 0.557 0.875 0.500 CB 1.087 17 residues pruned to eliminate duplicates Z: 8 5.234 1.772 0.748 0.261 1.000 0.429 CB 0.839 Z: 11 11.658 1.989 0.361 0.670 0.900 0.500 CB 1.293 11 residues pruned to eliminate duplicates Z: 10 9.947 2.070 0.442 0.581 0.778 0.556 CB 1.321 10 residues pruned to eliminate duplicates Z: 12 11.689 1.930 0.345 0.692 1.000 0.636 CB 1.139 13 residues pruned to eliminate duplicates Z: 9 14.502 2.127 0.389 0.726 1.000 0.625 CB 1.416 10 residues pruned to eliminate duplicates Z: 9 15.458 2.131 0.482 0.739 0.875 0.375 CB 1.596 11 residues pruned to eliminate duplicates Z: 9 16.840 2.126 0.401 0.691 1.000 0.750 CB 1.678 8 residues pruned to eliminate duplicates Z: 11 13.013 1.733 0.479 0.623 1.000 0.400 CB 1.430 11 residues pruned to eliminate duplicates Z: 17 10.049 1.885 0.400 0.408 0.875 0.312 N 1.199 17 residues pruned to eliminate duplicates Z: 8 5.513 1.737 0.593 0.297 0.857 0.143 CB 1.102 Z: 6 5.703 1.802 0.366 0.630 0.800 0.400 CB 1.145 6 residues pruned to eliminate duplicates Z: 8 2.252 1.527 -0.182 0.356 0.857 0.429 CB 0.928 8 residues pruned to eliminate duplicates Z: 12 7.144 1.767 0.241 0.535 0.909 0.727 CB 1.044 15 residues pruned to eliminate duplicates Z: 10 11.767 1.823 0.436 0.652 1.000 0.667 N 1.301 8 residues pruned to eliminate duplicates Z: 10 9.924 1.797 0.372 0.619 1.000 0.556 N 1.199 10 residues pruned to eliminate duplicates Z: 7 6.424 2.135 -0.049 0.471 0.833 0.500 CB 1.597 7 residues pruned to eliminate duplicates Z: 10 5.282 2.044 0.258 0.283 0.778 0.333 CB 1.124 10 residues pruned to eliminate duplicates Z: 9 10.547 2.055 0.121 0.566 1.000 0.500 N 1.518 9 residues pruned to eliminate duplicates Z: 8 9.078 1.950 0.210 0.525 0.857 0.571 CB 1.656 8 residues pruned to eliminate duplicates Z: 8 9.110 1.898 0.457 0.490 1.000 0.429 N 1.258 8 residues pruned to eliminate duplicates Z: 9 3.227 1.634 0.334 0.249 0.625 0.250 CB 1.118 190 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 7 E: 9 F: 6 G: 9 H: 8 I: 9 J: 20 K: 15 L: 8 M: 8 N: 8 O: 8 P: 6 Q: 7 R: 9 S: 10 T: 14 U: 9 CC for partial structure against native data = 9.81 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.518, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.599, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3027 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 564 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.404 1.743 0.056 0.577 0.600 0.400 CB 0.904 B: 9 8.201 1.833 0.312 0.644 0.875 0.500 CB 1.204 C: 6 6.201 1.831 0.914 0.529 0.600 0.600 CA 1.281 D: 6 4.216 1.856 0.163 0.488 0.800 0.400 CB 1.105 E: 8 4.143 1.757 0.335 0.475 0.714 0.286 CB 0.959 F: 7 8.574 2.201 0.517 0.596 0.667 0.500 CB 1.435 G: 6 4.289 1.848 0.408 0.298 0.800 0.600 CB 1.155 6 residues pruned to eliminate duplicates H: 9 3.723 1.670 0.558 0.380 0.625 0.500 O 0.920 I: 8 3.368 1.760 0.414 0.425 0.571 0.429 CB 0.968 8 residues pruned to eliminate duplicates J: 10 7.482 1.817 0.116 0.653 0.889 0.667 N 1.200 9 residues pruned to eliminate duplicates K: 6 2.790 2.201 -0.065 0.705 0.800 0.600 CB 0.629 5 residues pruned to eliminate duplicates L: 6 6.675 1.798 0.362 0.587 1.000 0.800 CB 1.121 M: 8 3.562 1.622 0.271 0.367 0.714 0.429 N 1.055 N: 10 5.046 1.606 0.371 0.388 0.667 0.333 CB 1.292 O: 14 5.984 1.853 0.294 0.379 0.692 0.385 N 1.138 P: 6 3.733 1.703 0.079 0.691 0.800 0.800 CB 0.953 Q: 8 4.117 1.761 0.101 0.601 0.857 0.714 CB 0.851 8 residues pruned to eliminate duplicates R: 12 8.731 1.925 0.197 0.456 0.818 0.273 N 1.460 14 residues pruned to eliminate duplicates S: 6 4.890 1.564 0.501 0.453 0.800 0.400 CA 1.222 T: 7 4.143 1.600 0.512 0.408 1.000 0.500 CB 0.770 U: 10 8.130 1.554 0.387 0.588 0.889 0.556 CA 1.299 V: 6 7.318 1.680 0.501 0.595 1.000 0.400 N 1.186 W: 6 8.010 1.290 1.088 0.809 1.000 0.800 C 1.016 X: 7 3.277 1.333 0.704 0.417 1.000 0.667 CB 0.643 Y: 6 5.174 2.109 0.694 0.454 0.800 0.200 CB 0.848 7 residues pruned to eliminate duplicates Z: 9 7.037 1.735 0.208 0.583 1.000 0.625 N 1.096 Z: 8 3.548 1.567 0.568 0.328 0.857 0.286 N 0.769 Z: 6 5.228 1.735 -0.036 0.729 0.800 0.600 N 1.422 10 residues pruned to eliminate duplicates Z: 9 2.330 1.455 0.275 0.181 0.875 0.375 CB 0.744 Z: 6 3.143 1.528 0.513 0.298 0.600 0.400 O 1.269 Z: 7 2.807 1.753 -0.130 0.250 0.667 0.333 O 1.502 7 residues pruned to eliminate duplicates Z: 8 9.119 1.951 0.277 0.553 1.000 0.714 CB 1.313 Z: 9 6.422 1.728 0.321 0.397 1.000 0.375 N 1.109 Z: 6 3.727 1.274 0.262 0.640 1.000 0.800 O 0.909 Z: 8 4.107 1.461 0.557 0.374 0.857 0.286 N 0.911 Z: 7 2.599 1.571 0.574 0.358 0.833 0.500 N 0.600 Z: 9 5.653 1.696 -0.042 0.664 1.000 0.625 CB 1.057 Z: 8 3.754 1.753 0.104 0.307 0.857 0.286 CB 1.061 Z: 7 2.735 1.606 0.491 0.185 0.667 0.500 N 1.021 Z: 9 5.086 1.517 0.436 0.298 0.875 0.500 N 1.184 7 residues pruned to eliminate duplicates Z: 6 2.365 1.413 0.308 0.462 0.800 0.400 CB 0.744 Z: 8 6.169 1.930 0.337 0.327 1.000 0.286 CB 1.092 Z: 6 3.113 1.426 0.376 0.347 1.000 0.600 CB 0.838 Z: 6 2.412 1.818 -0.265 0.283 0.800 0.600 CB 1.289 Z: 11 3.414 1.784 -0.020 0.356 0.700 0.500 CB 1.031 Z: 6 3.100 1.257 0.070 0.658 1.000 0.800 O 0.891 Z: 8 4.980 1.489 0.858 0.559 1.000 0.714 CB 0.642 Z: 6 3.521 1.481 0.580 0.527 0.800 0.400 N 0.818 6 residues pruned to eliminate duplicates Z: 8 6.175 1.611 0.500 0.336 0.857 0.286 N 1.347 9 residues pruned to eliminate duplicates Z: 8 4.606 1.664 0.508 0.289 0.714 0.286 CB 1.231 Z: 7 2.520 1.545 -0.029 0.266 0.833 0.500 N 1.075 Z: 6 2.530 1.477 0.001 0.736 0.800 0.600 CB 0.774 7 residues pruned to eliminate duplicates Z: 6 5.263 1.682 0.379 0.783 1.000 0.600 CB 0.791 Z: 6 2.383 1.393 0.157 0.301 0.800 0.600 CB 1.032 Z: 7 2.301 1.361 0.852 0.307 0.667 0.500 CB 0.693 Z: 11 5.564 1.567 0.296 0.437 0.800 0.500 CB 1.156 Z: 10 3.410 1.608 0.233 0.343 0.667 0.444 CB 1.020 6 residues pruned to eliminate duplicates Z: 8 6.623 1.908 0.200 0.493 0.857 0.571 N 1.284 8 residues pruned to eliminate duplicates Z: 6 4.807 2.000 0.192 0.243 1.000 0.400 CB 1.214 Z: 9 11.684 1.870 0.259 0.793 1.000 0.625 CB 1.357 10 residues pruned to eliminate duplicates Z: 8 4.394 1.753 0.377 0.443 1.000 0.571 CB 0.730 7 residues pruned to eliminate duplicates Z: 8 8.460 2.063 0.113 0.443 0.857 0.429 N 1.722 Z: 6 5.017 1.525 0.270 0.358 1.000 0.600 CB 1.350 Z: 8 3.283 1.269 0.337 0.468 0.714 0.714 CA 1.057 Z: 6 2.821 1.278 0.362 0.298 1.000 0.600 CB 0.908 Z: 8 4.658 1.588 0.489 0.210 0.857 0.714 CA 1.223 6 residues pruned to eliminate duplicates 6 1.871 1.047 0.011 0.465 1.000 0.600 N 0.819 ? Z: 6 3.872 1.907 0.424 0.286 0.800 0.600 CB 1.015 Z: 7 2.664 1.406 0.416 0.383 0.667 0.500 CB 0.929 Z: 6 2.487 1.235 0.295 0.381 0.800 0.200 CB 0.986 Z: 7 2.009 1.182 0.625 0.260 0.667 0.333 O 0.843 Z: 6 2.419 1.243 0.340 0.298 0.800 0.600 N 1.017 Z: 13 4.752 1.626 0.376 0.350 0.833 0.333 CB 0.865 Z: 7 4.155 1.553 -0.054 0.586 1.000 0.667 O 1.064 7 residues pruned to eliminate duplicates 6 0.859 1.144 0.643 0.293 0.800 0.400 CB 0.322 ? Z: 8 2.549 1.387 0.381 0.526 0.857 0.571 CB 0.572 Z: 9 4.313 1.914 0.207 0.194 0.625 0.500 CA 1.522 Using tripeptides from previous cycle as seeds Z: 8 4.578 1.734 0.068 0.556 0.857 0.429 CB 1.032 7 residues pruned to eliminate duplicates 6 1.529 1.801 -0.458 0.456 1.000 0.200 CB 0.733 ? Z: 6 2.984 1.388 0.815 0.283 0.600 0.200 CB 1.128 6 residues pruned to eliminate duplicates Z: 6 4.626 2.063 0.320 0.161 0.800 0.600 CB 1.437 Z: 6 2.703 1.880 -0.090 0.276 1.000 0.400 CB 0.911 Z: 8 4.731 1.997 0.073 0.256 0.714 0.286 O 1.547 6 residues pruned to eliminate duplicates Z: 8 6.093 2.072 0.137 0.384 0.714 0.429 CB 1.548 8 residues pruned to eliminate duplicates Z: 6 3.754 1.411 0.459 0.494 1.000 0.400 CA 0.821 6 residues pruned to eliminate duplicates Z: 6 4.651 1.579 0.535 0.245 1.000 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 15 5.032 1.776 0.089 0.391 0.857 0.214 CB 0.911 13 residues pruned to eliminate duplicates Z: 11 3.660 1.742 0.164 0.409 0.600 0.300 CB 1.047 11 residues pruned to eliminate duplicates Z: 11 8.966 1.860 0.240 0.513 1.000 0.600 CB 1.213 11 residues pruned to eliminate duplicates Z: 12 7.304 1.873 0.403 0.442 0.727 0.455 CB 1.224 12 residues pruned to eliminate duplicates Z: 12 6.595 1.873 0.394 0.418 0.727 0.545 CB 1.141 12 residues pruned to eliminate duplicates Z: 7 9.099 2.014 0.445 0.574 0.833 0.667 N 1.426 7 residues pruned to eliminate duplicates Z: 7 7.479 2.010 0.061 0.404 1.000 0.500 N 1.584 7 residues pruned to eliminate duplicates Z: 12 6.341 1.865 0.195 0.410 0.818 0.455 CB 1.153 12 residues pruned to eliminate duplicates Z: 13 6.818 1.832 0.243 0.439 0.833 0.583 N 1.105 13 residues pruned to eliminate duplicates Z: 12 8.703 1.907 0.417 0.623 0.818 0.545 N 1.057 12 residues pruned to eliminate duplicates Z: 9 9.241 1.482 0.812 0.808 0.875 0.625 CB 1.063 Z: 7 5.822 1.317 0.459 0.780 1.000 0.833 CB 0.966 7 residues pruned to eliminate duplicates Z: 6 4.344 1.614 0.492 0.442 0.800 0.600 CB 1.070 6 residues pruned to eliminate duplicates Z: 6 9.728 1.684 1.343 0.513 0.800 0.600 N 1.360 7 residues pruned to eliminate duplicates Z: 6 10.289 1.594 0.680 0.850 1.000 1.000 CB 1.273 6 residues pruned to eliminate duplicates Z: 6 10.796 1.621 0.834 0.772 1.000 1.000 CB 1.277 6 residues pruned to eliminate duplicates Z: 6 5.817 1.660 0.174 0.579 1.000 0.200 CB 1.236 Z: 6 4.871 1.607 0.172 0.725 1.000 0.400 CB 0.945 5 residues pruned to eliminate duplicates Z: 7 6.590 1.652 0.552 0.625 1.000 0.500 N 0.933 6 residues pruned to eliminate duplicates Z: 9 11.115 1.853 0.105 0.769 1.000 0.750 N 1.512 9 residues pruned to eliminate duplicates Z: 10 9.712 1.956 0.298 0.416 0.889 0.667 CB 1.567 10 residues pruned to eliminate duplicates Z: 7 17.915 2.110 0.593 0.817 1.000 0.667 N 1.653 7 residues pruned to eliminate duplicates Z: 9 12.202 1.930 0.179 0.651 1.000 0.500 N 1.648 9 residues pruned to eliminate duplicates Z: 10 9.419 1.883 0.277 0.481 1.000 0.667 N 1.331 10 residues pruned to eliminate duplicates Z: 9 10.661 1.762 0.523 0.678 1.000 0.625 N 1.192 9 residues pruned to eliminate duplicates Z: 6 7.041 1.651 0.406 0.539 1.000 0.600 CB 1.306 Z: 7 5.547 1.434 1.098 0.638 0.833 0.333 CB 0.793 Z: 9 3.193 1.373 0.754 0.654 0.875 0.375 CB 0.464 8 residues pruned to eliminate duplicates Z: 6 7.689 2.075 0.452 0.444 0.800 0.200 N 1.512 Z: 6 8.190 1.819 0.867 0.387 0.800 0.200 N 1.521 Z: 10 11.378 1.874 0.565 0.623 0.778 0.444 N 1.480 Z: 11 12.725 1.887 0.392 0.743 0.900 0.700 CB 1.369 10 residues pruned to eliminate duplicates Z: 12 14.785 1.841 0.496 0.622 1.000 0.364 CB 1.442 12 residues pruned to eliminate duplicates Z: 9 14.561 2.108 0.714 0.569 0.875 0.125 N 1.523 11 residues pruned to eliminate duplicates Z: 10 20.336 1.937 0.735 0.790 1.000 0.333 N 1.564 9 residues pruned to eliminate duplicates Z: 8 13.947 2.053 0.240 0.723 1.000 0.714 CB 1.693 8 residues pruned to eliminate duplicates Z: 11 11.278 2.013 0.381 0.504 0.900 0.400 N 1.421 11 residues pruned to eliminate duplicates Z: 13 7.568 1.959 0.377 0.489 0.667 0.250 N 1.228 13 residues pruned to eliminate duplicates Z: 8 3.941 1.950 0.660 0.185 0.714 0.000 CB 0.940 7 residues pruned to eliminate duplicates Z: 7 4.599 1.579 0.536 0.445 0.833 0.500 CA 0.983 Z: 10 10.019 1.838 0.278 0.697 0.889 0.667 CA 1.337 13 residues pruned to eliminate duplicates Z: 6 2.774 1.450 0.364 0.596 1.000 0.600 CB 0.572 6 residues pruned to eliminate duplicates Z: 7 6.024 1.700 0.848 0.420 0.833 0.500 CA 1.021 7 residues pruned to eliminate duplicates Z: 9 7.071 1.778 0.270 0.454 1.000 0.750 CB 1.161 9 residues pruned to eliminate duplicates Z: 7 8.682 2.071 0.810 0.446 0.833 0.500 N 1.200 7 residues pruned to eliminate duplicates Z: 9 10.692 2.038 0.647 0.481 0.875 0.250 N 1.312 33 residues pruned to eliminate duplicates Z: 9 8.411 1.612 0.792 0.573 0.875 0.500 CA 1.096 9 residues pruned to eliminate duplicates Z: 7 2.680 1.440 0.629 0.083 0.833 0.333 N 0.960 3 residues pruned to eliminate duplicates Z: 9 10.635 1.580 0.895 0.613 1.000 0.875 CB 1.128 13 residues pruned to eliminate duplicates Z: 6 2.181 1.554 0.245 0.271 0.600 0.200 O 1.089 166 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 12 D: 9 E: 6 F: 6 G: 6 H: 10 I: 8 J: 15 K: 12 L: 8 M: 8 N: 9 O: 6 P: 8 Q: 6 R: 15 S: 10 CC for partial structure against native data = 7.52 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.528, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.616, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.696 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.704 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3004 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 552 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 12.560 2.177 0.279 0.696 1.000 0.400 CB 1.687 B: 7 8.780 2.321 -0.210 0.714 1.000 0.667 CB 1.612 7 residues pruned to eliminate duplicates C: 6 5.312 1.843 0.060 0.680 0.800 0.800 CB 1.287 D: 6 5.354 1.948 0.232 0.801 1.000 0.600 CB 0.767 5 residues pruned to eliminate duplicates E: 7 8.972 2.171 0.003 0.658 1.000 0.500 CB 1.453 F: 6 10.092 2.027 0.889 0.470 0.800 0.400 CB 1.519 G: 6 2.663 1.819 -0.471 0.674 0.800 0.800 CB 1.318 H: 6 3.697 1.885 -0.143 0.698 0.800 0.600 CB 1.067 6 residues pruned to eliminate duplicates I: 7 4.578 1.773 -0.014 0.591 0.833 0.667 O 1.176 J: 6 2.163 1.363 0.397 0.318 0.800 0.400 CB 0.776 K: 6 3.738 1.873 0.530 0.378 0.600 0.400 CB 1.108 L: 6 7.533 1.812 0.387 0.739 1.000 0.600 CB 1.081 6 residues pruned to eliminate duplicates M: 7 3.725 1.893 0.532 0.274 0.500 0.500 CB 1.354 6 residues pruned to eliminate duplicates N: 7 5.093 1.339 0.477 0.624 0.833 0.333 N 1.123 O: 7 4.865 1.628 0.177 0.470 0.833 0.667 N 1.282 6 residues pruned to eliminate duplicates P: 6 4.931 2.133 0.691 0.288 0.600 0.400 CA 1.293 Q: 6 14.233 2.218 0.562 0.544 1.000 0.600 CB 1.760 R: 8 6.866 1.812 0.314 0.724 0.714 0.714 CB 1.247 S: 8 7.372 1.691 0.435 0.811 0.857 0.571 CB 1.022 7 residues pruned to eliminate duplicates T: 7 7.792 1.877 0.196 0.778 0.833 0.833 CB 1.330 7 residues pruned to eliminate duplicates U: 6 5.167 2.116 0.142 0.565 0.800 0.400 CB 1.123 V: 8 5.007 1.717 0.264 0.331 0.714 0.714 N 1.470 6 1.720 1.605 -0.099 0.287 0.800 0.600 CB 0.845 ? W: 9 3.128 1.522 0.440 0.405 0.625 0.375 CB 0.892 X: 8 7.139 1.909 0.261 0.476 0.714 0.429 CA 1.607 Y: 8 4.926 1.519 0.482 0.449 0.857 0.857 CB 1.017 Z: 10 4.628 1.944 0.273 0.428 0.778 0.444 CB 0.864 7 residues pruned to eliminate duplicates Z: 6 3.495 1.969 0.312 0.485 0.800 0.600 CB 0.768 Z: 6 4.062 1.616 0.376 0.504 0.800 0.400 CB 1.017 Z: 6 2.600 1.714 -0.257 0.413 0.800 0.400 O 1.248 Z: 6 2.428 1.473 0.281 0.381 0.600 0.400 CB 1.088 Z: 7 3.208 1.702 0.152 0.347 0.667 0.500 CB 1.182 Z: 6 2.433 1.524 -0.390 0.788 1.000 1.000 CB 0.909 Z: 6 2.554 1.815 0.226 0.127 0.600 0.200 CB 1.364 Z: 7 7.417 1.544 0.241 0.759 1.000 1.000 O 1.254 Z: 7 3.022 1.296 0.605 0.302 0.667 0.500 CA 1.109 6 1.282 1.329 0.334 0.300 0.600 0.400 CB 0.674 ? Z: 6 4.894 1.474 0.267 0.461 1.000 0.200 N 1.220 6 1.151 1.412 0.916 0.315 0.400 0.400 CB 0.584 ? Z: 6 4.156 1.349 0.649 0.745 1.000 0.800 CB 0.671 Z: 7 4.268 1.821 0.152 0.314 0.667 0.333 N 1.531 Z: 8 8.659 1.774 0.689 0.605 0.714 0.571 CB 1.384 8 residues pruned to eliminate duplicates Z: 6 13.746 2.178 0.678 0.431 1.000 0.800 CA 1.806 Z: 6 4.167 1.848 0.930 0.298 0.600 0.400 CB 1.091 Z: 10 6.451 1.511 0.755 0.525 0.667 0.444 O 1.187 Z: 12 7.894 1.701 0.556 0.336 1.000 0.091 CB 1.076 Z: 7 5.017 1.420 1.017 0.408 0.667 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 9 3.622 1.617 0.374 0.326 0.750 0.500 CB 0.930 Z: 7 4.503 1.544 0.453 0.451 0.833 0.500 CB 1.034 8 residues pruned to eliminate duplicates Z: 7 6.026 1.370 0.382 0.686 1.000 0.667 CB 1.096 Z: 6 2.415 1.318 0.491 0.350 0.800 0.600 CB 0.807 Z: 7 3.566 1.760 0.244 0.249 0.667 0.500 CB 1.331 Z: 6 2.027 1.241 0.553 0.369 0.600 0.400 CA 0.902 8 1.581 1.254 0.515 0.323 0.714 0.429 CB 0.535 ? Z: 10 3.871 1.480 0.166 0.313 0.778 0.444 N 1.184 7 1.890 1.491 0.567 0.294 0.500 0.167 N 0.832 ? Z: 7 2.882 1.251 0.852 0.449 0.667 0.500 CB 0.802 Z: 8 2.263 1.125 0.349 0.360 0.857 0.571 CB 0.764 Z: 7 4.163 1.524 0.339 0.473 1.000 0.667 N 0.856 Z: 10 5.371 1.485 0.433 0.370 0.778 0.333 C 1.243 Z: 14 4.418 1.509 0.333 0.377 0.692 0.462 N 1.003 Z: 7 3.552 1.127 0.427 0.504 1.000 0.500 O 0.898 Using tripeptides from previous cycle as seeds Z: 9 3.530 1.671 0.433 0.251 0.625 0.250 CB 1.110 Z: 6 7.438 1.571 0.789 0.455 1.000 0.200 N 1.239 Z: 11 5.856 1.722 0.388 0.516 0.800 0.400 CB 0.953 Z: 6 4.929 1.650 0.234 0.559 1.000 0.600 CB 1.022 6 residues pruned to eliminate duplicates Z: 7 4.704 1.632 0.103 0.363 1.000 0.500 O 1.236 Z: 6 3.021 1.203 0.055 0.821 1.000 0.800 CB 0.806 6 residues pruned to eliminate duplicates Z: 6 4.491 1.271 0.443 0.788 1.000 1.000 N 0.851 6 residues pruned to eliminate duplicates Z: 8 4.869 1.543 0.632 0.679 0.714 0.571 N 0.868 6 residues pruned to eliminate duplicates Z: 6 6.722 1.421 0.532 0.798 1.000 1.000 CB 1.064 6 residues pruned to eliminate duplicates Z: 6 5.741 1.299 0.951 0.765 1.000 0.600 CA 0.801 6 residues pruned to eliminate duplicates Z: 6 6.867 1.374 0.777 0.780 1.000 1.000 CA 0.983 6 residues pruned to eliminate duplicates Z: 6 5.209 1.837 0.003 0.667 1.000 0.400 CB 1.084 Z: 6 4.804 1.579 0.390 0.566 1.000 0.400 CB 0.918 11 residues pruned to eliminate duplicates Z: 6 3.711 1.674 0.202 0.646 0.800 0.000 O 0.900 6 residues pruned to eliminate duplicates Z: 8 15.556 1.943 0.921 0.739 0.857 0.714 N 1.484 9 residues pruned to eliminate duplicates Z: 8 12.254 1.996 0.307 0.774 1.000 0.714 CB 1.394 8 residues pruned to eliminate duplicates Z: 7 5.199 1.958 0.108 0.546 0.667 0.667 O 1.403 7 residues pruned to eliminate duplicates Z: 6 6.406 2.077 -0.017 0.632 0.800 0.600 O 1.550 6 residues pruned to eliminate duplicates Z: 6 5.529 1.660 0.434 0.619 0.800 0.200 N 1.161 6 residues pruned to eliminate duplicates Z: 6 9.450 1.993 0.345 0.637 1.000 0.800 N 1.387 6 residues pruned to eliminate duplicates Z: 8 11.343 1.977 0.201 0.713 1.000 0.571 N 1.487 8 residues pruned to eliminate duplicates Z: 6 3.039 1.380 0.135 0.412 1.000 0.400 N 0.951 Z: 6 3.016 1.215 0.844 0.734 1.000 0.800 O 0.488 Z: 7 3.385 1.237 1.371 0.555 0.667 0.167 N 0.670 6 residues pruned to eliminate duplicates Z: 6 4.107 1.772 0.625 0.436 1.000 0.400 N 0.681 6 residues pruned to eliminate duplicates Z: 8 5.451 1.937 0.184 0.357 0.714 0.286 CB 1.467 12 residues pruned to eliminate duplicates Z: 6 2.864 1.787 0.152 0.478 0.800 0.200 CA 0.795 Z: 6 4.159 1.793 -0.154 0.720 1.000 0.800 CB 1.006 5 residues pruned to eliminate duplicates Z: 15 8.406 1.835 0.291 0.354 0.786 0.429 CB 1.412 13 residues pruned to eliminate duplicates Z: 8 8.831 1.898 0.162 0.696 1.000 0.714 CB 1.266 8 residues pruned to eliminate duplicates Z: 8 7.763 2.200 0.487 0.317 0.857 0.429 CB 1.281 7 residues pruned to eliminate duplicates Z: 6 13.802 2.159 0.843 0.535 1.000 0.400 CB 1.499 6 residues pruned to eliminate duplicates Z: 7 9.425 1.735 0.905 0.791 1.000 0.667 CA 0.902 7 residues pruned to eliminate duplicates Z: 7 12.895 2.215 1.099 0.693 0.833 0.500 N 1.139 7 residues pruned to eliminate duplicates Z: 8 15.672 2.128 0.419 0.706 1.000 0.571 N 1.627 Z: 7 10.491 2.144 0.011 0.707 1.000 0.667 CB 1.637 7 residues pruned to eliminate duplicates Z: 8 11.425 2.267 0.416 0.594 0.857 0.571 CB 1.434 8 residues pruned to eliminate duplicates Z: 10 11.628 2.045 0.394 0.585 0.778 0.333 CB 1.612 8 residues pruned to eliminate duplicates Z: 7 11.791 2.239 0.323 0.621 0.833 0.333 CB 1.739 7 residues pruned to eliminate duplicates Z: 7 12.119 2.219 0.279 0.679 0.833 0.500 CB 1.773 7 residues pruned to eliminate duplicates Z: 10 10.772 2.085 0.344 0.594 0.778 0.444 N 1.505 10 residues pruned to eliminate duplicates Z: 10 9.488 1.857 0.438 0.677 0.778 0.556 N 1.294 10 residues pruned to eliminate duplicates 160 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 7 E: 7 F: 6 G: 6 H: 10 I: 6 J: 8 K: 10 L: 6 M: 11 N: 8 O: 7 P: 8 Q: 7 R: 6 S: 16 T: 10 CC for partial structure against native data = 9.21 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.471, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.560, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2965 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 544 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.607 2.427 -0.022 0.639 1.000 0.667 CB 1.752 B: 7 5.356 1.781 0.223 0.559 0.833 0.667 CB 1.137 C: 10 13.695 2.152 0.354 0.614 0.889 0.444 CB 1.582 D: 7 4.221 1.539 0.814 0.244 0.667 0.167 CB 1.244 E: 9 10.280 1.948 0.151 0.673 1.000 0.750 CB 1.382 F: 6 7.442 1.902 0.274 0.637 1.000 0.800 CB 1.209 G: 9 8.141 2.117 0.169 0.401 0.875 0.500 CB 1.476 H: 9 13.517 1.960 0.754 0.691 0.875 0.500 N 1.334 I: 7 3.829 1.737 0.624 0.309 0.667 0.667 CB 1.027 J: 6 10.531 1.767 0.626 0.590 1.000 0.800 O 1.504 K: 9 6.756 1.655 0.634 0.443 0.875 0.375 N 1.070 L: 6 3.823 1.726 -0.269 0.407 1.000 0.600 CB 1.493 M: 11 5.484 1.780 0.027 0.519 0.800 0.500 CB 1.164 N: 7 4.593 1.583 0.257 0.568 0.833 0.667 CB 1.059 O: 6 6.892 1.689 0.882 0.734 0.600 0.400 CB 1.309 P: 11 5.623 1.808 0.416 0.667 0.700 0.300 CB 0.851 11 residues pruned to eliminate duplicates Q: 8 4.557 1.736 0.325 0.237 0.714 0.429 CB 1.423 R: 6 3.759 1.762 0.724 0.358 0.600 0.400 CB 1.075 S: 6 5.855 1.701 0.698 0.575 0.800 0.600 N 1.054 6 residues pruned to eliminate duplicates T: 6 2.741 1.754 -0.055 0.258 0.800 0.400 O 1.220 6 residues pruned to eliminate duplicates U: 12 4.367 1.614 0.268 0.347 0.818 0.545 CB 0.928 V: 11 7.082 1.553 0.578 0.750 0.800 0.500 CB 0.913 11 residues pruned to eliminate duplicates W: 8 4.121 2.014 0.435 0.423 0.714 0.429 CB 0.817 X: 10 2.845 1.447 0.387 0.195 0.778 0.222 CB 0.875 6 residues pruned to eliminate duplicates Y: 8 5.609 1.687 0.624 0.335 0.714 0.286 CB 1.298 Z: 7 5.368 1.735 0.424 0.410 0.833 0.333 CB 1.169 7 1.807 1.703 0.165 0.248 0.500 0.500 CB 0.995 ? Z: 6 2.894 1.958 0.875 0.300 0.600 0.400 CB 0.734 Z: 7 4.726 1.613 1.155 0.291 0.667 0.500 N 1.053 7 residues pruned to eliminate duplicates Z: 10 3.572 1.611 0.543 0.196 0.556 0.333 CB 1.240 Z: 6 3.423 1.833 0.135 0.293 0.800 0.400 CB 1.161 Z: 8 8.026 1.884 0.048 0.737 1.000 1.000 CB 1.242 10 residues pruned to eliminate duplicates Z: 7 5.933 1.493 0.430 0.668 0.833 0.500 N 1.165 Z: 6 4.588 1.744 0.172 0.506 0.800 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 8 3.916 1.727 0.166 0.428 0.714 0.571 CB 1.109 9 residues pruned to eliminate duplicates Z: 6 3.393 1.491 0.469 0.465 0.800 0.600 N 0.897 Z: 6 2.985 1.745 0.809 0.789 1.000 0.600 CB 0.328 Z: 6 2.075 1.979 -0.105 0.445 0.800 0.400 CB 0.694 Z: 9 3.168 1.482 0.005 0.436 0.875 0.500 CB 0.919 9 residues pruned to eliminate duplicates Z: 7 5.201 1.563 0.538 0.373 0.833 0.500 N 1.213 6 1.723 1.438 0.321 0.285 0.600 0.600 O 0.862 ? 8 1.586 1.221 0.222 0.398 0.571 0.429 CB 0.783 ? Z: 8 4.799 1.708 0.698 0.709 0.714 0.286 CB 0.724 Z: 6 3.546 1.760 0.526 0.246 0.600 0.200 N 1.319 Z: 8 5.125 1.288 0.668 0.533 0.857 0.429 O 1.018 Z: 8 4.681 1.463 0.622 0.317 0.857 0.571 C 1.065 Z: 8 2.272 1.225 0.335 0.391 0.714 0.429 C 0.825 Z: 7 6.777 1.662 0.281 0.662 0.833 0.500 CB 1.341 Z: 6 4.050 1.308 1.189 0.509 0.600 0.400 CB 1.045 Z: 6 4.070 1.660 0.652 0.460 1.000 0.800 CB 0.691 Z: 10 13.210 1.667 0.841 0.800 1.000 0.556 N 1.104 9 residues pruned to eliminate duplicates Z: 6 4.710 1.756 0.446 0.458 0.800 0.600 CB 1.082 6 residues pruned to eliminate duplicates 6 1.412 1.402 0.286 0.288 0.800 0.200 CB 0.555 ? Z: 6 2.707 1.407 0.168 0.656 0.800 0.800 CB 0.797 Z: 6 3.329 1.490 0.257 0.333 0.800 0.800 N 1.193 Z: 13 7.342 1.667 0.177 0.537 0.917 0.583 CB 1.136 9 residues pruned to eliminate duplicates Z: 10 14.004 2.073 0.171 0.706 0.889 0.667 CB 1.794 7 residues pruned to eliminate duplicates Z: 6 2.483 1.467 0.952 0.454 0.800 0.600 CB 0.508 Z: 6 4.054 1.718 0.047 0.614 1.000 0.600 CB 0.905 6 residues pruned to eliminate duplicates Z: 8 3.720 1.744 0.151 0.198 0.714 0.429 N 1.405 6 1.573 1.205 0.358 0.294 0.800 0.400 O 0.677 ? Z: 6 3.193 1.588 0.417 0.414 0.800 0.600 N 0.868 Z: 12 4.959 1.846 0.158 0.408 0.909 0.636 CB 0.848 12 residues pruned to eliminate duplicates 6 1.316 1.991 -0.306 0.292 0.800 0.200 CB 0.673 ? Z: 6 3.893 1.268 0.998 0.616 0.600 0.600 CB 1.026 Z: 10 8.408 1.718 0.512 0.491 0.889 0.556 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 2.051 1.468 0.033 0.461 0.600 0.600 CB 1.049 Z: 6 2.251 1.508 0.498 0.552 0.600 0.400 CB 0.706 Z: 10 4.545 1.639 0.621 0.325 0.667 0.333 CB 1.036 Z: 8 6.563 1.440 0.859 0.649 1.000 0.429 CB 0.806 7 0.986 1.529 0.282 0.382 0.500 0.333 CB 0.466 ? Z: 14 5.249 1.563 0.352 0.306 0.846 0.462 CB 1.011 6 residues pruned to eliminate duplicates Z: 7 2.835 1.703 0.080 0.343 0.833 0.667 CB 0.896 Z: 8 14.057 1.871 0.620 0.759 1.000 0.857 CA 1.392 4 residues pruned to eliminate duplicates Z: 7 4.345 1.416 0.504 0.354 1.000 0.833 O 0.975 Z: 10 10.392 2.128 0.298 0.522 0.889 0.444 CB 1.381 Z: 8 12.613 1.974 0.502 0.752 1.000 0.714 CA 1.284 8 residues pruned to eliminate duplicates Z: 6 2.791 1.536 -0.107 0.480 1.000 0.800 N 0.929 Z: 8 5.072 2.238 0.320 0.295 0.714 0.429 CB 1.142 Z: 8 4.237 1.791 0.290 0.316 0.714 0.571 CB 1.190 8 residues pruned to eliminate duplicates 7 1.699 1.435 0.498 0.262 0.500 0.333 CB 0.847 ? Z: 7 2.141 1.582 0.880 0.129 0.500 0.333 CB 0.934 Z: 7 4.971 1.960 -0.006 0.494 1.000 0.833 CB 1.048 7 residues pruned to eliminate duplicates Z: 6 2.385 1.414 0.161 0.297 0.800 0.400 CB 1.018 Z: 6 4.150 1.368 0.361 0.571 0.800 0.400 N 1.164 Z: 6 3.269 1.314 0.200 0.665 1.000 0.600 CB 0.796 Z: 9 5.535 1.635 0.255 0.473 0.875 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 9 4.142 1.424 0.867 0.265 0.750 0.500 CB 0.961 Z: 6 2.674 1.598 0.108 0.360 0.800 0.200 CB 0.982 Z: 6 6.210 1.744 0.350 0.672 0.800 0.400 CB 1.259 Z: 6 4.892 1.731 0.455 0.428 0.800 0.400 CB 1.170 Z: 6 2.729 1.683 0.026 0.442 0.600 0.400 N 1.251 Z: 6 4.988 1.796 0.211 0.613 1.000 0.200 CB 0.921 8 1.888 1.265 0.247 0.203 0.714 0.571 CB 0.900 ? Z: 9 2.653 1.370 0.235 0.512 0.875 0.500 CB 0.626 8 residues pruned to eliminate duplicates 6 1.996 1.750 0.261 0.232 0.600 0.400 CB 0.922 ? Z: 9 4.131 1.707 0.296 0.252 0.750 0.500 CB 1.170 Z: 6 6.027 1.450 0.961 0.506 0.800 0.600 CB 1.178 Z: 6 3.267 1.600 0.587 0.448 0.800 0.400 CB 0.759 Z: 7 4.141 1.639 1.003 0.210 0.667 0.500 CB 1.087 Using tripeptides from previous cycle as seeds Z: 9 6.131 2.187 0.313 0.350 0.625 0.375 CB 1.421 8 residues pruned to eliminate duplicates Z: 6 8.731 1.757 0.594 0.411 1.000 0.200 CB 1.530 Z: 6 5.032 1.694 0.507 0.341 0.800 0.600 CA 1.311 Z: 6 2.434 1.461 0.500 0.256 0.600 0.600 CB 1.096 4 residues pruned to eliminate duplicates Z: 6 5.208 1.969 0.193 0.494 0.800 0.800 CB 1.247 6 residues pruned to eliminate duplicates Z: 6 3.863 1.426 0.421 0.382 1.000 0.800 CB 0.967 6 residues pruned to eliminate duplicates Z: 10 10.062 1.930 0.248 0.652 1.000 0.778 CB 1.208 10 residues pruned to eliminate duplicates Z: 10 8.590 1.863 0.153 0.563 0.889 0.667 CB 1.411 10 residues pruned to eliminate duplicates Z: 9 4.226 1.613 0.438 0.221 0.875 0.500 CB 1.021 9 residues pruned to eliminate duplicates Z: 6 3.094 1.466 0.324 0.374 1.000 0.600 CB 0.816 7 residues pruned to eliminate duplicates 6 0.829 1.212 0.483 0.196 0.400 0.000 C 0.740 ? Z: 6 3.165 1.666 0.344 0.192 0.800 0.400 CB 1.142 5 residues pruned to eliminate duplicates Z: 6 2.624 1.201 0.377 0.481 0.800 0.400 CA 0.904 Z: 7 2.911 1.457 0.590 0.369 0.667 0.500 CB 0.885 7 residues pruned to eliminate duplicates Z: 11 6.490 1.685 0.395 0.327 0.700 0.300 O 1.507 8 residues pruned to eliminate duplicates Z: 6 2.498 1.431 0.184 0.213 0.800 0.200 O 1.156 6 residues pruned to eliminate duplicates Z: 10 8.843 1.865 0.433 0.488 0.778 0.333 CB 1.435 17 residues pruned to eliminate duplicates Z: 7 4.382 1.629 0.257 0.417 1.000 0.333 N 0.953 Z: 6 4.767 1.881 0.557 0.780 0.600 0.400 CB 0.948 Z: 6 4.575 1.796 0.698 0.683 0.600 0.600 CB 0.946 6 residues pruned to eliminate duplicates Z: 13 10.309 1.998 0.258 0.491 1.000 0.417 CB 1.196 16 residues pruned to eliminate duplicates Z: 10 10.034 1.907 0.465 0.537 1.000 0.333 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 10.257 2.039 0.572 0.507 1.000 0.556 CB 1.060 9 residues pruned to eliminate duplicates Z: 7 5.488 1.714 0.247 0.682 0.833 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 10 9.145 1.989 0.648 0.486 0.778 0.444 CB 1.212 10 residues pruned to eliminate duplicates Z: 7 9.662 2.153 0.661 0.516 0.833 0.667 CB 1.302 7 residues pruned to eliminate duplicates Z: 7 7.943 1.662 0.372 0.650 1.000 0.667 N 1.237 Z: 7 7.824 1.663 0.330 0.857 1.000 0.833 N 1.064 7 residues pruned to eliminate duplicates Z: 7 10.015 1.854 0.468 0.848 1.000 0.833 N 1.114 6 residues pruned to eliminate duplicates Z: 7 7.847 1.755 0.638 0.702 0.833 0.667 CB 1.113 7 residues pruned to eliminate duplicates Z: 8 9.122 1.735 0.502 0.732 1.000 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 6 3.512 1.657 0.358 0.495 0.600 0.400 CB 1.170 5 residues pruned to eliminate duplicates Z: 6 9.792 2.178 -0.016 0.726 1.000 0.600 CB 1.666 5 residues pruned to eliminate duplicates Z: 7 12.819 2.176 0.139 0.696 1.000 0.500 CB 1.765 8 residues pruned to eliminate duplicates Z: 8 11.651 1.901 0.508 0.645 1.000 0.286 N 1.341 7 residues pruned to eliminate duplicates Z: 7 10.794 2.127 0.128 0.693 1.000 0.167 CB 1.540 8 residues pruned to eliminate duplicates Z: 7 13.921 2.241 0.244 0.696 1.000 0.333 CB 1.704 7 residues pruned to eliminate duplicates Z: 8 16.843 2.180 0.713 0.751 0.857 0.571 N 1.590 9 residues pruned to eliminate duplicates Z: 9 14.923 1.947 0.563 0.770 0.875 0.500 CB 1.560 9 residues pruned to eliminate duplicates Z: 11 10.045 1.869 0.488 0.502 0.900 0.500 CB 1.267 10 residues pruned to eliminate duplicates Z: 7 15.287 1.919 0.932 0.835 1.000 0.667 N 1.262 7 residues pruned to eliminate duplicates Z: 9 15.226 1.860 0.773 0.637 1.000 0.750 O 1.436 9 residues pruned to eliminate duplicates Z: 9 12.134 1.990 0.446 0.650 1.000 0.750 N 1.296 9 residues pruned to eliminate duplicates Z: 8 6.775 1.677 0.997 0.726 0.714 0.286 CB 0.873 Z: 7 9.641 1.703 1.395 0.614 0.833 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 7 8.347 1.710 1.031 0.594 0.833 0.500 CB 1.076 8 residues pruned to eliminate duplicates Z: 7 6.193 1.684 1.072 0.568 0.667 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 7 2.131 1.637 0.496 0.404 0.833 0.000 CB 0.471 7 residues pruned to eliminate duplicates Z: 6 9.652 2.559 0.277 0.441 0.800 0.400 CB 1.754 5 residues pruned to eliminate duplicates Z: 6 10.152 2.367 0.464 0.463 1.000 0.400 N 1.360 8 residues pruned to eliminate duplicates Z: 9 4.960 1.839 0.279 0.556 1.000 0.500 CB 0.706 8 residues pruned to eliminate duplicates Z: 10 9.248 2.091 0.424 0.547 0.778 0.333 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 8.284 1.898 0.663 0.518 0.833 0.167 CA 1.263 15 residues pruned to eliminate duplicates Z: 13 14.545 1.954 0.569 0.634 0.917 0.667 CA 1.318 13 residues pruned to eliminate duplicates Z: 11 16.841 2.027 0.602 0.679 1.000 0.700 CB 1.392 12 residues pruned to eliminate duplicates Z: 14 15.143 1.912 0.647 0.605 0.923 0.692 CB 1.308 37 residues pruned to eliminate duplicates Z: 10 14.656 2.217 0.487 0.566 0.889 0.556 CB 1.564 10 residues pruned to eliminate duplicates Z: 14 6.523 2.043 0.357 0.297 0.692 0.231 N 1.183 14 residues pruned to eliminate duplicates Z: 16 7.304 1.891 0.596 0.277 0.800 0.333 CB 1.005 16 residues pruned to eliminate duplicates Z: 12 7.330 1.979 0.497 0.196 0.909 0.273 N 1.179 12 residues pruned to eliminate duplicates Z: 12 10.107 2.220 0.331 0.437 0.818 0.455 N 1.345 13 residues pruned to eliminate duplicates Z: 10 20.080 2.155 0.515 0.724 1.000 0.667 CB 1.676 10 residues pruned to eliminate duplicates Z: 9 18.463 2.218 0.514 0.676 1.000 0.625 CB 1.652 9 residues pruned to eliminate duplicates Z: 8 16.054 2.272 0.414 0.712 1.000 0.571 CB 1.558 8 residues pruned to eliminate duplicates Z: 19 13.325 1.947 0.605 0.448 0.833 0.500 CB 1.272 10 residues pruned to eliminate duplicates Z: 10 17.673 2.196 0.474 0.717 0.889 0.556 CB 1.682 10 residues pruned to eliminate duplicates Z: 10 16.267 2.238 0.468 0.554 0.889 0.556 CB 1.761 10 residues pruned to eliminate duplicates Z: 10 14.164 2.228 0.233 0.612 0.889 0.556 CB 1.739 10 residues pruned to eliminate duplicates Z: 9 17.492 2.287 0.540 0.627 0.875 0.375 N 1.781 9 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 7 E: 6 F: 10 G: 8 H: 7 I: 8 J: 6 K: 12 L: 14 M: 7 N: 11 O: 7 P: 6 Q: 14 R: 19 S: 10 CC for partial structure against native data = 9.32 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.526, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.613, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2945 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 532 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 22.883 2.249 0.878 0.709 1.000 0.667 C 1.829 B: 9 10.101 2.005 -0.061 0.742 1.000 0.875 CB 1.527 C: 7 3.184 1.971 0.029 0.358 0.667 0.333 CB 1.121 D: 9 8.120 1.965 0.457 0.625 0.750 0.500 N 1.189 E: 9 12.750 2.240 0.221 0.705 0.875 0.500 CB 1.563 15 residues pruned to eliminate duplicates F: 6 9.030 2.191 -0.101 0.716 1.000 0.800 CB 1.686 G: 8 15.028 2.105 0.340 0.694 1.000 0.714 CB 1.686 11 residues pruned to eliminate duplicates H: 6 7.128 1.920 0.399 0.653 0.800 0.800 CB 1.288 I: 6 6.596 1.799 0.187 0.469 1.000 0.600 O 1.426 J: 6 9.215 1.873 0.412 0.663 1.000 0.600 CB 1.341 6 residues pruned to eliminate duplicates K: 7 3.239 1.506 0.223 0.689 1.000 0.500 CB 0.604 L: 6 7.156 1.749 0.403 0.808 0.800 0.800 O 1.246 M: 6 4.200 1.811 0.564 0.378 0.800 0.600 CB 0.944 6 residues pruned to eliminate duplicates N: 8 4.617 1.761 0.382 0.289 0.714 0.429 CB 1.272 O: 6 4.781 1.488 0.692 0.689 1.000 0.600 CB 0.714 P: 11 8.832 1.911 0.396 0.481 1.000 0.700 CB 1.068 Q: 7 5.813 2.242 -0.168 0.764 0.833 0.667 CB 1.208 7 residues pruned to eliminate duplicates R: 11 8.613 1.788 0.291 0.488 0.900 0.500 N 1.327 S: 6 5.491 1.970 0.596 0.525 0.600 0.600 CB 1.269 6 residues pruned to eliminate duplicates T: 7 2.661 1.606 0.327 0.246 0.500 0.333 O 1.367 U: 6 5.876 1.920 0.093 0.599 0.800 0.600 CB 1.424 6 1.660 1.617 0.419 0.491 0.800 0.800 CB 0.408 ? V: 7 5.683 1.652 0.585 0.544 0.667 0.333 O 1.274 6 residues pruned to eliminate duplicates W: 9 6.560 2.051 0.455 0.254 0.750 0.500 CB 1.374 X: 6 2.270 1.434 0.474 0.316 0.600 0.400 CB 0.981 Y: 9 4.143 1.805 0.111 0.339 0.875 0.375 CB 0.995 Z: 6 6.537 1.813 0.330 0.593 0.800 0.800 O 1.387 6 0.982 1.422 0.318 0.457 0.600 0.600 N 0.408 ? Z: 6 7.831 1.678 1.037 0.790 0.800 0.600 CB 0.992 7 residues pruned to eliminate duplicates Z: 8 2.548 1.643 0.010 0.379 0.857 0.571 CB 0.770 Z: 9 2.512 1.384 0.026 0.278 0.750 0.625 CB 1.071 Z: 8 2.216 1.558 0.237 0.196 0.571 0.286 CB 1.092 Z: 7 4.752 1.980 0.020 0.557 0.833 0.667 CB 1.091 Z: 8 5.398 1.681 0.868 0.209 0.714 0.429 CB 1.282 Z: 6 8.715 1.770 0.336 0.704 1.000 1.000 CB 1.369 Z: 8 7.374 1.794 0.563 0.407 0.857 0.429 CB 1.278 8 residues pruned to eliminate duplicates Z: 7 2.455 1.519 0.197 0.250 0.667 0.500 N 1.103 7 residues pruned to eliminate duplicates Z: 9 5.042 1.923 0.344 0.326 0.750 0.250 N 1.114 Z: 6 2.755 1.549 0.651 0.462 0.800 0.600 CB 0.626 Z: 14 5.326 1.608 0.275 0.415 0.692 0.462 CB 1.137 8 residues pruned to eliminate duplicates Z: 6 8.348 2.491 0.059 0.531 1.000 0.200 CB 1.372 6 residues pruned to eliminate duplicates Z: 9 3.856 1.703 0.460 0.196 0.625 0.375 CB 1.260 8 residues pruned to eliminate duplicates Z: 12 5.504 1.793 0.204 0.509 0.818 0.636 CB 0.931 12 residues pruned to eliminate duplicates 8 1.665 1.433 0.485 0.265 0.429 0.286 CB 0.901 ? Z: 15 9.715 1.820 0.200 0.472 0.929 0.500 CB 1.319 11 residues pruned to eliminate duplicates Z: 7 2.824 1.331 0.320 0.462 0.833 0.500 N 0.819 Z: 11 2.141 1.567 0.712 0.142 0.500 0.100 CB 0.786 Z: 7 5.899 1.399 0.779 0.637 0.833 0.500 CB 1.022 8 1.861 1.415 0.221 0.353 0.714 0.571 CB 0.668 ? Z: 7 3.200 1.760 0.218 0.432 0.833 0.500 CB 0.785 Z: 6 2.779 1.445 0.283 0.351 0.800 0.400 N 0.984 Z: 7 4.545 1.493 0.521 0.626 1.000 0.333 CB 0.725 Z: 6 3.426 1.541 0.396 0.284 0.800 0.600 CB 1.135 Z: 7 5.823 1.590 0.523 0.559 0.833 0.667 CB 1.113 Z: 8 2.684 1.726 -0.108 0.282 0.714 0.429 CB 1.178 Z: 8 2.214 1.305 0.412 0.252 0.714 0.286 N 0.845 Z: 9 6.923 1.699 0.626 0.420 0.750 0.500 CB 1.283 8 1.496 1.326 0.196 0.363 0.857 0.571 CB 0.482 ? Z: 10 7.098 1.710 0.288 0.429 0.778 0.444 O 1.486 Z: 8 14.513 1.966 0.798 0.646 1.000 0.571 N 1.355 5 residues pruned to eliminate duplicates Z: 7 2.523 1.912 0.494 0.437 0.500 0.500 N 0.770 Z: 9 2.422 1.299 0.285 0.305 0.875 0.500 CB 0.728 6 1.409 1.388 0.039 0.253 0.800 0.400 N 0.725 ? Z: 7 4.034 1.627 0.439 0.360 0.667 0.500 CB 1.226 Z: 6 2.753 1.743 0.417 0.154 0.600 0.600 CB 1.270 4 residues pruned to eliminate duplicates Z: 9 3.252 1.432 0.389 0.404 0.750 0.625 N 0.853 Z: 6 2.925 1.410 0.208 0.474 0.800 0.600 CB 0.985 Z: 9 18.800 2.316 0.721 0.749 0.875 0.625 CB 1.526 9 residues pruned to eliminate duplicates Z: 9 6.171 1.787 0.534 0.447 0.750 0.625 N 1.120 6 residues pruned to eliminate duplicates Z: 6 2.668 1.620 0.143 0.595 0.600 0.400 N 0.981 Z: 6 5.151 1.608 0.527 0.667 0.800 0.800 CB 1.005 Z: 8 2.704 1.510 0.352 0.269 0.571 0.286 CB 1.139 Z: 6 5.269 1.015 1.131 0.848 1.000 0.800 N 0.808 Z: 6 8.085 1.908 0.368 0.765 1.000 0.800 N 1.095 6 residues pruned to eliminate duplicates Z: 8 2.580 1.462 0.205 0.411 0.857 0.429 CB 0.709 Z: 8 2.084 1.427 0.078 0.290 1.000 0.429 CB 0.648 Z: 11 2.251 1.551 0.111 0.209 0.700 0.400 CB 0.832 16 residues pruned to eliminate duplicates Z: 8 4.037 1.591 0.688 0.169 0.714 0.429 C 1.189 Z: 7 6.381 1.951 0.546 0.494 0.667 0.667 CB 1.304 6 residues pruned to eliminate duplicates Z: 9 4.622 1.325 0.164 0.416 1.000 0.500 CA 1.156 Z: 6 6.872 1.964 0.418 0.576 0.800 0.600 N 1.282 6 residues pruned to eliminate duplicates Z: 7 3.500 1.283 0.705 0.246 0.833 0.500 O 1.050 Z: 8 5.488 1.523 0.463 0.389 0.857 0.429 N 1.222 Z: 6 3.113 1.252 0.513 0.567 1.000 0.400 CB 0.688 Z: 7 2.241 1.388 0.293 0.295 0.667 0.333 CB 0.962 Z: 6 2.924 1.386 0.221 0.295 1.000 0.400 CB 0.972 7 0.981 1.165 0.798 0.421 1.000 0.500 CB 0.208 ? Z: 8 2.011 1.548 0.500 0.106 0.571 0.286 CB 0.946 Using tripeptides from previous cycle as seeds Z: 6 2.740 1.571 0.249 0.350 0.800 0.400 CB 0.918 Z: 6 3.544 1.740 -0.038 0.355 1.000 0.600 CA 1.107 5 residues pruned to eliminate duplicates 6 1.850 1.598 0.721 0.111 0.800 0.200 CB 0.615 ? 6 1.853 1.198 0.348 0.315 1.000 0.400 CA 0.630 ? Z: 6 4.989 1.685 0.702 0.217 0.800 0.400 CB 1.356 Z: 7 5.725 1.698 0.120 0.723 1.000 0.833 CB 1.005 10 residues pruned to eliminate duplicates Z: 7 6.101 1.743 0.467 0.709 0.833 0.333 CB 0.967 7 residues pruned to eliminate duplicates Z: 14 5.739 1.875 0.156 0.325 0.769 0.154 CB 1.158 14 residues pruned to eliminate duplicates Z: 8 5.409 1.588 0.321 0.600 0.857 0.571 CB 1.033 8 residues pruned to eliminate duplicates Z: 8 6.738 1.920 0.325 0.372 1.000 0.429 N 1.148 8 residues pruned to eliminate duplicates Z: 8 5.391 1.872 0.468 0.379 0.714 0.429 N 1.181 8 residues pruned to eliminate duplicates Z: 10 5.045 1.647 0.486 0.399 0.778 0.333 N 0.982 10 residues pruned to eliminate duplicates Z: 9 5.135 1.893 0.348 0.369 0.750 0.250 CB 1.092 9 residues pruned to eliminate duplicates Z: 11 7.310 1.905 0.341 0.504 1.000 0.600 CB 0.901 10 residues pruned to eliminate duplicates Z: 7 7.306 1.568 0.629 0.493 1.000 0.500 N 1.176 8 residues pruned to eliminate duplicates Z: 8 5.296 1.845 0.331 0.423 0.857 0.429 CB 1.029 7 residues pruned to eliminate duplicates Z: 6 9.648 2.127 0.047 0.691 1.000 0.600 N 1.626 Z: 6 9.962 2.170 0.160 0.736 1.000 0.600 CB 1.432 13 residues pruned to eliminate duplicates Z: 10 12.476 1.780 0.806 0.701 0.889 0.222 CB 1.212 7 residues pruned to eliminate duplicates Z: 7 13.842 2.102 0.429 0.759 1.000 0.500 CB 1.494 9 residues pruned to eliminate duplicates Z: 7 9.140 2.102 0.291 0.692 0.667 0.000 CB 1.730 7 residues pruned to eliminate duplicates Z: 9 3.182 1.729 0.382 0.183 0.750 0.250 N 0.919 7 residues pruned to eliminate duplicates Z: 12 8.529 1.679 0.572 0.566 0.818 0.455 N 1.117 12 residues pruned to eliminate duplicates Z: 8 11.325 1.871 0.613 0.690 1.000 0.714 CB 1.193 7 residues pruned to eliminate duplicates Z: 8 11.355 1.863 0.643 0.689 1.000 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 10 8.393 1.834 0.733 0.471 0.889 0.444 N 1.020 10 residues pruned to eliminate duplicates Z: 10 9.380 1.841 0.784 0.481 1.000 0.667 N 0.971 10 residues pruned to eliminate duplicates Z: 10 7.049 1.781 0.700 0.460 0.778 0.333 N 1.039 10 residues pruned to eliminate duplicates Z: 11 12.448 1.761 0.919 0.564 0.900 0.700 N 1.216 11 residues pruned to eliminate duplicates Z: 9 4.281 1.457 0.764 0.296 0.750 0.250 CB 0.987 Z: 7 6.836 1.550 0.889 0.617 0.833 0.500 CB 1.024 9 residues pruned to eliminate duplicates Z: 7 7.275 1.619 0.692 0.767 0.833 0.333 CB 1.027 6 residues pruned to eliminate duplicates Z: 6 7.966 2.010 0.507 0.385 1.000 0.200 CB 1.330 Z: 8 6.956 1.986 0.145 0.438 1.000 0.571 CB 1.233 10 residues pruned to eliminate duplicates Z: 6 7.685 2.052 0.499 0.557 0.800 0.600 CB 1.322 Z: 8 6.781 1.716 0.924 0.659 0.714 0.286 CB 0.938 6 residues pruned to eliminate duplicates Z: 6 9.518 2.109 0.896 0.421 0.800 0.600 CB 1.444 8 residues pruned to eliminate duplicates Z: 14 16.309 1.814 0.677 0.722 0.923 0.769 CB 1.318 13 residues pruned to eliminate duplicates Z: 12 17.464 1.960 0.494 0.759 1.000 0.727 CA 1.429 13 residues pruned to eliminate duplicates Z: 11 18.256 2.156 0.408 0.722 1.000 0.900 CA 1.556 11 residues pruned to eliminate duplicates Z: 6 5.772 1.960 0.324 0.499 1.000 0.800 CA 0.996 6 residues pruned to eliminate duplicates Z: 10 10.767 1.987 0.564 0.405 1.000 0.667 CB 1.275 10 residues pruned to eliminate duplicates Z: 8 7.876 2.150 0.724 0.549 0.857 0.429 N 0.894 8 residues pruned to eliminate duplicates Z: 7 10.193 2.349 0.649 0.591 0.833 0.500 N 1.182 7 residues pruned to eliminate duplicates Z: 6 11.259 2.356 1.289 0.513 0.800 0.600 N 1.151 6 residues pruned to eliminate duplicates Z: 7 12.650 2.350 0.383 0.648 1.000 0.500 N 1.383 7 residues pruned to eliminate duplicates Z: 11 19.263 2.143 0.484 0.602 1.000 0.500 CB 1.738 11 residues pruned to eliminate duplicates Z: 12 14.508 1.977 0.422 0.507 1.000 0.545 CB 1.545 12 residues pruned to eliminate duplicates Z: 12 14.040 2.074 0.182 0.531 1.000 0.545 CB 1.675 12 residues pruned to eliminate duplicates Z: 10 21.730 2.292 0.535 0.641 1.000 0.667 CB 1.805 10 residues pruned to eliminate duplicates Z: 8 21.432 2.450 0.733 0.518 1.000 0.286 CB 1.874 8 residues pruned to eliminate duplicates Z: 11 14.664 2.123 0.508 0.495 0.900 0.500 N 1.617 11 residues pruned to eliminate duplicates Z: 13 8.506 1.909 0.497 0.353 0.750 0.583 CB 1.343 13 residues pruned to eliminate duplicates Z: 10 13.323 2.265 0.428 0.458 0.889 0.444 N 1.612 10 residues pruned to eliminate duplicates Z: 10 12.368 2.266 0.565 0.400 0.778 0.222 CB 1.660 10 residues pruned to eliminate duplicates Z: 12 12.245 1.995 0.587 0.404 0.818 0.545 CB 1.576 12 residues pruned to eliminate duplicates Z: 7 2.873 1.649 0.200 0.344 0.500 0.167 O 1.405 6 1.628 1.386 0.121 0.223 0.600 0.400 CA 1.079 ? Z: 6 3.215 1.354 0.250 0.808 1.000 1.000 CB 0.649 Z: 6 3.824 1.318 0.269 0.820 1.000 0.800 CA 0.774 5 residues pruned to eliminate duplicates Z: 6 2.875 1.305 0.016 0.775 0.800 0.800 CB 0.951 160 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 15 D: 7 E: 9 F: 6 G: 6 H: 9 I: 8 J: 6 K: 14 L: 7 M: 12 N: 8 O: 10 P: 14 Q: 10 R: 7 CC for partial structure against native data = 8.52 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.526, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.616, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.627, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2979 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 523 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.332 2.235 0.135 0.683 0.857 0.714 CB 1.518 B: 6 3.937 1.928 0.229 0.479 0.600 0.400 CB 1.265 C: 10 6.316 1.946 0.572 0.421 0.667 0.556 CB 1.121 D: 11 7.222 1.808 0.262 0.616 0.900 0.500 CB 0.996 E: 8 7.804 1.985 0.098 0.630 0.857 0.571 N 1.398 F: 7 5.752 1.626 0.474 0.526 0.833 0.500 C 1.145 G: 9 4.286 1.380 0.686 0.383 0.875 0.625 CB 0.843 H: 6 6.916 1.796 0.074 0.621 1.000 0.600 CB 1.430 I: 10 7.785 1.760 0.413 0.480 0.889 0.556 CB 1.198 J: 7 5.159 1.892 0.370 0.513 0.833 0.500 CB 0.963 K: 8 7.162 1.724 0.423 0.426 1.000 0.571 CB 1.191 L: 6 17.834 2.506 0.540 0.595 1.000 0.400 CB 1.886 7 residues pruned to eliminate duplicates M: 6 7.763 1.644 0.872 0.670 0.800 0.600 CB 1.205 N: 9 11.454 2.096 0.686 0.486 0.875 0.625 CB 1.328 10 residues pruned to eliminate duplicates O: 7 8.067 1.811 0.309 0.809 0.833 0.667 CB 1.273 P: 6 2.536 1.514 -0.180 0.555 0.800 0.600 CB 1.082 Q: 6 4.707 1.446 0.403 0.508 1.000 0.800 N 1.029 5 residues pruned to eliminate duplicates R: 6 5.443 1.788 0.368 0.510 0.800 0.400 CB 1.232 S: 14 6.924 1.886 0.284 0.509 0.769 0.462 CB 1.022 5 residues pruned to eliminate duplicates T: 7 2.586 1.973 0.066 0.377 0.500 0.500 CB 1.146 U: 7 4.326 1.431 0.533 0.763 0.833 0.667 CB 0.765 V: 7 11.938 2.230 0.421 0.768 0.833 0.667 CB 1.455 W: 7 3.333 1.596 0.287 0.593 0.667 0.500 CB 0.909 7 residues pruned to eliminate duplicates X: 7 4.467 1.744 0.001 0.526 0.833 0.333 CB 1.223 Y: 8 3.826 1.767 -0.111 0.546 0.857 0.571 CB 1.027 8 residues pruned to eliminate duplicates Z: 10 13.051 1.868 0.300 0.736 1.000 0.444 CB 1.450 7 residues pruned to eliminate duplicates Z: 6 4.789 1.740 0.095 0.459 1.000 0.800 O 1.173 6 residues pruned to eliminate duplicates Z: 6 7.823 1.683 0.529 0.644 1.000 0.800 CB 1.189 Z: 6 4.079 1.325 0.509 0.558 0.800 0.600 N 1.078 Z: 6 4.420 1.603 0.455 0.322 0.800 0.400 CB 1.289 Z: 6 2.207 1.537 0.404 0.298 0.800 0.400 CB 0.717 Z: 8 4.677 1.568 0.331 0.320 0.857 0.286 CB 1.206 8 residues pruned to eliminate duplicates Z: 8 9.803 1.760 0.728 0.392 1.000 0.571 N 1.365 Z: 9 7.480 1.933 -0.164 0.688 1.000 0.625 CB 1.377 Z: 6 11.865 1.849 0.885 0.804 0.800 0.600 CB 1.459 Z: 7 5.691 1.815 0.313 0.481 0.833 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 6 3.042 1.642 0.226 0.285 0.800 0.600 CB 1.077 Z: 8 6.646 1.685 0.663 0.405 0.857 0.571 CB 1.156 Z: 11 5.925 1.853 -0.104 0.609 0.900 0.700 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 10.533 1.907 0.423 0.474 0.900 0.500 CB 1.399 10 residues pruned to eliminate duplicates 6 1.837 1.537 0.084 0.323 0.800 0.400 CB 0.749 ? Z: 7 5.280 1.339 0.449 0.849 0.833 0.667 O 0.988 Z: 6 2.170 1.400 0.444 0.274 0.600 0.600 CB 1.034 Z: 6 3.995 2.013 0.693 0.179 0.600 0.400 CB 1.287 Z: 7 10.518 2.258 0.201 0.672 1.000 0.667 CB 1.350 7 residues pruned to eliminate duplicates Z: 6 2.951 1.582 0.260 0.463 0.800 0.600 CB 0.859 Z: 9 3.534 1.559 0.656 0.354 0.625 0.500 N 0.906 Z: 10 4.839 1.553 0.168 0.400 0.778 0.667 CB 1.271 Z: 8 4.443 1.544 0.252 0.509 0.857 0.571 N 1.005 Z: 8 3.422 1.537 0.254 0.340 0.714 0.429 CB 1.118 Z: 7 3.436 1.607 0.365 0.637 0.667 0.500 CB 0.843 Z: 7 3.153 1.758 0.013 0.722 0.833 0.667 O 0.710 5 residues pruned to eliminate duplicates Z: 6 3.408 1.312 0.361 0.525 0.800 0.400 N 1.041 Z: 9 4.121 1.349 0.376 0.394 1.000 0.500 CB 0.878 Z: 6 9.425 1.847 0.486 0.695 1.000 0.600 CB 1.285 6 residues pruned to eliminate duplicates Z: 11 4.538 1.640 0.763 0.401 0.600 0.400 CB 0.918 Z: 8 3.276 1.609 0.348 0.396 0.714 0.571 CB 0.892 Z: 6 3.746 1.174 0.698 0.443 1.000 0.800 CA 0.891 Z: 8 2.984 1.464 0.086 0.375 0.714 0.429 CB 1.135 6 1.465 1.167 -0.064 0.474 1.000 0.400 N 0.616 ? Z: 9 2.917 1.930 0.324 0.269 0.625 0.500 CB 0.839 9 residues pruned to eliminate duplicates Z: 6 2.505 1.217 0.535 0.548 0.800 0.800 N 0.716 Z: 10 2.166 1.389 0.221 0.318 0.556 0.444 N 0.937 Z: 6 3.314 1.403 0.557 0.430 0.800 0.600 CB 0.912 Z: 6 2.675 1.121 1.211 0.544 0.800 0.400 N 0.578 Z: 6 2.173 1.452 0.712 0.251 0.600 0.200 N 0.868 6 1.827 1.109 0.245 0.347 0.800 0.600 N 0.873 ? Z: 7 2.038 1.123 0.381 0.282 0.833 0.500 CB 0.823 Z: 7 4.890 1.770 0.040 0.480 1.000 0.333 CB 1.107 7 residues pruned to eliminate duplicates Z: 7 4.833 1.491 0.443 0.657 0.833 0.667 N 0.951 Using tripeptides from previous cycle as seeds Z: 7 5.111 1.703 0.083 0.516 1.000 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 6.382 1.831 0.479 0.427 1.000 0.600 CB 1.137 Z: 6 3.741 1.567 0.210 0.472 0.800 0.600 CB 1.134 Z: 6 3.901 1.688 0.680 0.263 0.800 0.200 O 1.008 Z: 8 4.618 1.733 0.158 0.349 0.857 0.429 N 1.195 6 residues pruned to eliminate duplicates Z: 6 2.404 1.624 0.423 0.126 0.600 0.400 N 1.238 6 residues pruned to eliminate duplicates Z: 8 3.087 1.780 0.049 0.211 0.714 0.429 N 1.231 8 residues pruned to eliminate duplicates Z: 6 3.527 1.985 0.158 0.300 0.600 0.200 N 1.430 6 residues pruned to eliminate duplicates Z: 10 5.814 1.859 0.434 0.318 0.667 0.444 CB 1.333 7 residues pruned to eliminate duplicates Z: 7 7.090 1.338 0.747 0.879 1.000 0.833 N 0.898 Z: 6 5.080 1.384 0.571 0.775 0.800 0.800 CA 1.024 6 residues pruned to eliminate duplicates Z: 12 5.234 1.420 0.584 0.460 0.727 0.455 N 1.004 7 residues pruned to eliminate duplicates Z: 8 3.603 1.510 0.518 0.356 0.571 0.286 CA 1.214 Z: 8 3.981 1.489 0.536 0.352 0.714 0.429 O 1.081 Z: 9 9.163 1.677 0.378 0.703 1.000 0.625 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 4.748 1.722 0.267 0.686 0.800 0.400 N 1.026 6 residues pruned to eliminate duplicates Z: 8 5.396 1.888 0.481 0.401 0.714 0.429 CB 1.133 8 residues pruned to eliminate duplicates Z: 10 4.196 1.538 0.585 0.197 0.778 0.111 CB 1.058 Z: 6 3.670 1.229 0.910 0.561 0.800 0.200 CB 0.824 Z: 8 13.000 2.088 0.148 0.823 1.000 0.857 N 1.550 6 residues pruned to eliminate duplicates Z: 9 10.956 2.004 0.281 0.707 1.000 0.375 CB 1.249 9 residues pruned to eliminate duplicates Z: 6 13.843 2.186 0.630 0.685 1.000 0.200 CB 1.466 7 residues pruned to eliminate duplicates Z: 6 8.460 2.234 0.577 0.590 0.600 0.200 CB 1.643 6 residues pruned to eliminate duplicates Z: 12 6.867 1.874 0.294 0.380 0.818 0.545 CB 1.186 6 residues pruned to eliminate duplicates Z: 8 17.605 2.040 0.891 0.732 1.000 0.571 CB 1.400 8 residues pruned to eliminate duplicates Z: 8 10.296 2.027 0.534 0.794 0.857 0.857 CB 1.129 8 residues pruned to eliminate duplicates Z: 9 8.603 2.126 0.498 0.480 0.875 0.625 CB 1.114 9 residues pruned to eliminate duplicates Z: 9 8.904 2.198 0.423 0.456 0.750 0.625 CB 1.405 9 residues pruned to eliminate duplicates Z: 12 12.910 1.984 0.492 0.483 1.000 0.636 CB 1.338 13 residues pruned to eliminate duplicates Z: 7 10.869 2.023 0.956 0.682 0.833 0.833 CB 1.138 7 residues pruned to eliminate duplicates Z: 10 12.652 2.091 0.653 0.491 0.889 0.556 CB 1.385 10 residues pruned to eliminate duplicates Z: 6 5.415 1.697 0.512 0.657 0.800 0.200 N 1.020 Z: 7 5.301 1.532 0.690 0.767 1.000 0.333 N 0.660 5 residues pruned to eliminate duplicates Z: 6 4.632 1.746 0.321 0.406 1.000 0.400 CB 0.991 7 residues pruned to eliminate duplicates 6 0.785 1.600 0.078 0.598 1.000 0.800 CB 0.186 ? 6 1.443 1.686 0.150 0.687 0.800 0.400 CB 0.350 ? Z: 6 6.653 2.079 0.573 0.268 1.000 0.000 CB 1.185 Z: 9 3.633 1.564 0.406 0.308 0.750 0.250 N 0.963 6 residues pruned to eliminate duplicates Z: 6 3.513 1.334 0.860 0.429 1.000 0.200 CB 0.682 5 residues pruned to eliminate duplicates Z: 6 7.274 1.625 0.987 0.460 1.000 0.600 CB 1.049 7 residues pruned to eliminate duplicates Z: 8 5.310 1.479 0.613 0.765 1.000 0.571 CB 0.665 Z: 10 7.056 1.800 0.486 0.407 0.889 0.111 CB 1.091 5 residues pruned to eliminate duplicates Z: 7 5.306 2.113 -0.228 0.711 1.000 0.833 CB 1.097 14 residues pruned to eliminate duplicates Z: 10 9.835 1.866 0.263 0.770 1.000 0.889 CB 1.095 10 residues pruned to eliminate duplicates Z: 8 11.124 2.068 0.324 0.663 1.000 0.857 CB 1.321 8 residues pruned to eliminate duplicates Z: 7 9.994 2.049 0.587 0.551 0.833 0.667 CA 1.433 7 residues pruned to eliminate duplicates Z: 8 10.104 2.145 0.334 0.611 1.000 0.286 CB 1.201 8 residues pruned to eliminate duplicates Z: 9 15.735 2.083 0.988 0.646 0.875 0.625 N 1.340 9 residues pruned to eliminate duplicates Z: 12 8.889 2.019 0.956 0.428 0.727 0.273 CB 1.006 12 residues pruned to eliminate duplicates Z: 11 8.189 1.900 0.890 0.526 0.600 0.400 CB 1.171 11 residues pruned to eliminate duplicates Z: 9 15.321 2.171 0.246 0.657 1.000 0.750 CB 1.731 6 residues pruned to eliminate duplicates Z: 10 19.978 2.144 0.406 0.779 1.000 1.000 N 1.727 10 residues pruned to eliminate duplicates Z: 10 17.841 2.129 0.543 0.579 1.000 0.778 N 1.677 10 residues pruned to eliminate duplicates Z: 10 11.030 2.171 0.238 0.580 0.889 0.444 CB 1.426 10 residues pruned to eliminate duplicates Z: 9 16.816 2.311 0.499 0.574 0.875 0.750 CB 1.826 9 residues pruned to eliminate duplicates Z: 9 7.368 2.131 0.169 0.449 0.875 0.375 CB 1.259 9 residues pruned to eliminate duplicates Z: 9 7.262 2.081 0.585 0.277 0.750 0.250 CB 1.336 9 residues pruned to eliminate duplicates Z: 11 6.872 1.983 0.582 0.437 0.600 0.400 CB 1.233 11 residues pruned to eliminate duplicates Z: 6 3.049 1.485 0.150 0.854 1.000 1.000 CB 0.590 Z: 6 5.603 1.389 0.518 0.812 1.000 0.600 CA 0.906 5 residues pruned to eliminate duplicates Z: 7 5.551 1.483 0.499 0.693 0.833 0.667 CB 1.025 7 residues pruned to eliminate duplicates 176 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 11 E: 9 F: 6 G: 6 H: 7 I: 10 J: 10 K: 6 L: 9 M: 8 N: 12 O: 7 P: 6 Q: 17 R: 10 S: 6 T: 15 CC for partial structure against native data = 8.74 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.460, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.586, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.586, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.586, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.585, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.584, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2966 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 548 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.159 1.937 0.425 0.799 1.000 1.000 O 0.893 B: 8 12.563 1.943 0.589 0.526 1.000 0.286 CA 1.499 C: 8 15.638 2.142 0.470 0.750 1.000 0.714 N 1.502 D: 9 4.525 2.132 0.163 0.421 0.625 0.625 CB 1.121 E: 13 9.888 1.985 0.067 0.716 0.833 0.417 CB 1.330 F: 11 18.541 2.121 0.490 0.695 0.900 0.900 N 1.726 9 residues pruned to eliminate duplicates G: 7 4.614 1.921 0.998 0.275 0.667 0.333 CB 0.950 H: 7 8.255 1.812 0.511 0.418 0.833 0.500 CB 1.610 I: 6 6.478 1.906 0.099 0.589 1.000 0.600 N 1.270 J: 10 7.777 1.992 0.602 0.502 1.000 0.556 CB 0.811 9 residues pruned to eliminate duplicates K: 7 4.355 1.704 0.358 0.229 1.000 0.167 CB 1.054 L: 7 2.304 1.704 0.894 0.083 0.500 0.333 CB 1.000 M: 10 8.144 1.863 0.214 0.637 0.778 0.667 N 1.357 N: 6 5.683 2.101 -0.088 0.668 1.000 0.800 CB 1.135 O: 7 5.350 1.741 0.398 0.253 0.833 0.500 O 1.429 6 residues pruned to eliminate duplicates P: 6 9.057 2.070 0.346 0.587 1.000 0.600 CB 1.337 Q: 6 6.355 2.106 0.048 0.720 0.800 0.800 CB 1.320 R: 9 9.054 2.141 0.187 0.876 0.875 0.500 CB 1.047 6 residues pruned to eliminate duplicates S: 8 8.048 2.175 0.213 0.579 0.857 0.714 CB 1.247 10 residues pruned to eliminate duplicates T: 7 4.608 1.799 0.603 0.371 0.667 0.667 N 1.123 6 residues pruned to eliminate duplicates U: 20 11.996 1.809 0.386 0.493 0.789 0.579 CB 1.400 10 residues pruned to eliminate duplicates V: 6 5.520 1.867 0.284 0.754 1.000 0.800 CB 0.821 W: 7 4.357 1.905 0.475 0.464 0.667 0.500 CB 0.985 X: 8 10.100 1.545 0.650 0.818 0.857 0.857 N 1.326 Y: 6 4.044 1.768 0.342 0.619 0.800 0.600 CB 0.852 Z: 6 6.188 1.685 0.318 0.850 0.800 0.600 N 1.154 Z: 6 7.583 1.997 0.412 0.569 0.800 0.400 CB 1.405 Z: 6 2.694 2.041 -0.269 0.347 0.800 0.400 CB 1.191 6 residues pruned to eliminate duplicates Z: 7 3.314 1.643 0.265 0.365 0.833 0.833 O 0.903 Z: 11 8.274 1.794 0.262 0.425 1.000 0.600 CB 1.250 Z: 9 7.330 1.990 0.114 0.391 1.000 0.625 CB 1.311 9 residues pruned to eliminate duplicates Z: 6 19.109 2.111 1.269 0.836 1.000 0.800 N 1.336 8 residues pruned to eliminate duplicates Z: 6 14.328 2.094 0.650 0.567 1.000 0.800 CB 1.738 Z: 15 10.643 1.919 0.244 0.551 0.857 0.571 N 1.322 15 residues pruned to eliminate duplicates Z: 9 11.739 1.690 0.708 0.785 0.750 0.625 N 1.492 9 residues pruned to eliminate duplicates Z: 7 3.271 1.821 0.190 0.438 0.500 0.333 N 1.314 7 residues pruned to eliminate duplicates Z: 9 8.975 1.757 0.585 0.513 1.000 0.500 N 1.125 Z: 17 7.836 1.831 0.175 0.475 0.812 0.375 CB 1.150 Z: 6 3.625 1.564 0.871 0.297 0.800 0.800 CB 0.869 Z: 18 3.114 1.459 0.328 0.256 0.706 0.353 CB 0.731 Z: 9 11.466 2.135 0.409 0.638 0.875 0.500 CB 1.353 9 residues pruned to eliminate duplicates Z: 9 3.723 1.665 0.307 0.722 0.875 0.750 CB 0.565 Z: 11 4.637 1.551 0.544 0.300 0.700 0.400 CB 1.094 Z: 10 11.784 2.117 0.332 0.524 1.000 0.556 CB 1.360 Z: 9 14.685 2.032 0.721 0.639 1.000 0.750 CB 1.304 9 residues pruned to eliminate duplicates Z: 6 5.020 1.759 -0.007 0.407 1.000 0.600 CA 1.415 7 residues pruned to eliminate duplicates Z: 8 9.911 1.769 0.414 0.629 1.000 0.429 CB 1.327 7 residues pruned to eliminate duplicates Z: 7 5.204 1.965 0.326 0.399 0.833 0.500 CB 1.089 8 residues pruned to eliminate duplicates 6 1.548 1.640 -0.072 0.290 0.600 0.400 CB 0.959 ? Z: 6 2.033 1.813 0.285 0.508 0.800 0.400 CB 0.484 Z: 11 12.513 2.163 0.245 0.601 1.000 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 11 4.374 1.717 0.414 0.392 0.600 0.400 CB 1.065 11 residues pruned to eliminate duplicates Z: 8 6.168 1.731 0.262 0.473 0.857 0.429 CB 1.279 Z: 8 6.492 1.798 0.465 0.412 0.857 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 6 4.086 1.774 0.267 0.675 1.000 0.600 N 0.692 Z: 9 16.567 2.015 0.447 0.774 1.000 0.875 CB 1.576 6 residues pruned to eliminate duplicates Z: 6 5.025 2.031 0.079 0.586 0.800 0.800 CB 1.181 6 residues pruned to eliminate duplicates Z: 6 9.416 2.060 0.178 0.817 1.000 0.800 CB 1.318 6 residues pruned to eliminate duplicates Z: 7 8.216 1.784 0.123 0.807 1.000 0.667 N 1.281 6 residues pruned to eliminate duplicates Z: 15 9.264 1.915 0.340 0.436 0.786 0.429 CB 1.312 20 residues pruned to eliminate duplicates 7 1.433 1.614 -0.156 0.246 0.833 0.500 CB 0.691 ? Z: 10 9.099 1.754 0.298 0.548 0.889 0.667 CB 1.429 9 residues pruned to eliminate duplicates Z: 7 10.950 1.833 0.406 0.791 1.000 0.500 CA 1.344 7 residues pruned to eliminate duplicates Z: 9 6.713 1.965 0.015 0.626 0.875 0.625 CB 1.207 10 residues pruned to eliminate duplicates Z: 13 9.640 2.066 0.053 0.565 0.917 0.583 CB 1.310 12 residues pruned to eliminate duplicates Z: 7 3.738 1.280 0.558 0.385 1.000 0.500 CB 0.865 Z: 8 9.960 1.962 0.181 0.684 1.000 0.571 N 1.372 8 residues pruned to eliminate duplicates Z: 11 10.066 1.791 0.295 0.561 1.000 0.400 CB 1.294 11 residues pruned to eliminate duplicates Z: 10 5.516 1.703 0.681 0.428 0.556 0.333 N 1.246 Z: 7 9.047 2.111 0.246 0.523 0.833 0.333 CB 1.648 9 residues pruned to eliminate duplicates Z: 10 4.818 1.979 0.094 0.414 0.778 0.556 CB 1.044 10 residues pruned to eliminate duplicates Z: 6 2.889 1.277 0.245 0.505 1.000 0.600 CB 0.808 Z: 7 4.928 1.537 0.672 0.614 0.667 0.667 N 1.053 Z: 8 3.704 1.702 0.676 0.225 0.571 0.429 CB 1.184 Z: 7 11.313 1.904 0.234 0.780 1.000 0.667 N 1.536 Z: 10 4.611 1.763 0.111 0.505 0.778 0.444 CB 1.004 10 residues pruned to eliminate duplicates Z: 9 7.763 1.961 0.729 0.357 0.750 0.250 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 5.547 2.096 0.261 0.778 0.800 0.600 CB 0.918 6 residues pruned to eliminate duplicates Z: 8 7.509 1.791 0.421 0.644 0.714 0.429 N 1.366 8 residues pruned to eliminate duplicates Z: 7 3.678 1.766 0.410 0.300 0.833 0.500 CB 0.904 Z: 6 5.223 1.397 0.846 0.797 0.800 0.600 CB 0.873 Z: 6 2.450 1.750 0.024 0.593 1.000 0.600 CB 0.560 Z: 7 3.195 1.351 0.940 0.249 0.833 0.500 CB 0.797 Z: 9 2.781 1.559 0.240 0.280 0.625 0.375 CB 1.044 Z: 8 2.660 1.579 0.244 0.353 0.714 0.429 CB 0.840 Z: 10 9.692 1.984 0.179 0.658 0.889 0.556 CB 1.342 9 residues pruned to eliminate duplicates Z: 7 3.439 1.614 0.102 0.472 1.000 0.333 CB 0.812 Z: 13 10.063 1.770 0.582 0.389 0.833 0.333 N 1.401 Z: 6 10.445 1.693 0.465 0.855 1.000 1.000 CA 1.390 6 residues pruned to eliminate duplicates Z: 7 12.587 2.017 0.631 0.812 1.000 0.500 N 1.190 7 residues pruned to eliminate duplicates Z: 8 4.102 1.564 0.107 0.447 1.000 0.714 CB 0.946 Z: 7 6.100 1.645 1.014 0.549 0.833 0.500 CB 0.860 Z: 6 3.796 1.452 0.337 0.622 1.000 0.800 CB 0.780 9 1.966 1.674 0.172 0.325 0.500 0.375 N 0.859 ? Z: 6 8.179 1.799 0.137 0.790 1.000 0.800 CA 1.386 6 residues pruned to eliminate duplicates Z: 7 3.074 1.529 0.664 0.358 0.667 0.500 N 0.862 Z: 10 7.147 1.592 0.903 0.401 0.667 0.222 CB 1.309 10 residues pruned to eliminate duplicates Z: 11 23.508 2.139 0.568 0.683 1.000 0.700 N 1.875 10 residues pruned to eliminate duplicates Z: 8 5.487 1.693 0.246 0.250 1.000 0.571 CB 1.312 Z: 14 7.219 1.650 0.487 0.289 0.846 0.462 N 1.222 15 residues pruned to eliminate duplicates Z: 6 3.200 1.363 0.504 0.456 1.000 0.600 CB 0.730 Z: 12 8.972 2.060 0.054 0.620 0.909 0.727 CB 1.224 13 residues pruned to eliminate duplicates Z: 7 4.154 1.306 0.689 0.340 1.000 0.833 CB 0.916 Z: 6 4.848 1.317 1.011 0.650 0.800 0.600 N 0.890 Z: 7 2.658 1.216 0.710 0.241 0.833 0.333 N 0.845 Z: 7 2.866 1.372 0.658 0.391 0.667 0.500 N 0.866 6 1.471 1.330 0.409 0.481 0.600 0.400 CB 0.596 ? 9 1.690 1.594 0.521 0.178 0.500 0.125 CB 0.726 ? Z: 9 4.532 1.718 0.538 0.326 0.875 0.375 CB 0.839 6 0.990 1.190 0.583 0.144 0.600 0.400 N 0.608 ? Z: 14 4.050 1.852 0.044 0.302 0.692 0.385 CB 1.046 14 residues pruned to eliminate duplicates Z: 8 5.568 1.444 0.546 0.481 0.857 0.286 CB 1.121 7 1.259 1.216 0.252 0.354 0.667 0.500 CB 0.592 ? Z: 14 6.491 1.545 0.394 0.472 0.846 0.615 CB 1.017 12 residues pruned to eliminate duplicates Z: 12 4.955 1.792 0.283 0.441 0.818 0.455 CB 0.844 12 residues pruned to eliminate duplicates Z: 7 3.475 1.603 -0.001 0.338 0.833 0.500 CB 1.268 Z: 10 2.620 1.572 0.160 0.314 0.667 0.222 CB 0.883 6 1.563 1.560 0.706 0.100 0.400 0.200 CB 1.094 ? 6 1.839 1.462 0.852 0.380 0.600 0.400 CB 0.575 ? Z: 7 2.629 1.266 0.285 0.377 1.000 0.167 CB 0.753 8 1.705 1.298 0.831 0.249 0.429 0.429 CB 0.844 ? Z: 8 2.288 1.419 0.439 0.184 0.571 0.286 CB 1.083 Z: 6 4.288 1.792 0.592 0.247 0.800 0.400 N 1.125 Z: 11 3.610 1.542 0.541 0.301 0.800 0.400 CB 0.749 Z: 8 4.103 1.598 0.719 0.475 0.571 0.286 CB 1.014 Using tripeptides from previous cycle as seeds Z: 7 5.505 1.456 0.518 0.424 1.000 0.667 O 1.101 Z: 7 3.313 1.463 0.872 0.127 0.833 0.333 CB 0.945 Z: 6 3.936 1.985 0.326 0.239 0.600 0.400 CA 1.507 6 residues pruned to eliminate duplicates Z: 9 14.880 2.285 0.468 0.545 1.000 0.625 CB 1.501 11 residues pruned to eliminate duplicates Z: 7 8.396 1.695 1.134 0.355 0.833 0.500 N 1.331 6 residues pruned to eliminate duplicates Z: 7 3.249 1.549 0.165 0.456 1.000 0.833 CB 0.769 7 residues pruned to eliminate duplicates Z: 7 3.040 1.810 0.169 0.321 0.833 0.167 CB 0.858 7 residues pruned to eliminate duplicates Z: 6 4.835 1.947 0.586 0.592 0.800 0.600 CB 0.801 6 residues pruned to eliminate duplicates Z: 12 8.741 2.189 0.166 0.519 0.818 0.273 CB 1.239 12 residues pruned to eliminate duplicates Z: 12 7.583 2.201 0.167 0.478 0.818 0.364 CB 1.112 12 residues pruned to eliminate duplicates Z: 6 3.761 1.625 0.456 0.202 0.800 0.200 CB 1.265 Z: 8 7.377 1.602 0.826 0.607 0.857 0.286 CB 1.005 Z: 7 5.799 1.610 0.844 0.642 0.667 0.333 CB 1.048 7 residues pruned to eliminate duplicates Z: 7 3.940 1.462 0.784 0.320 0.667 0.167 N 1.128 7 residues pruned to eliminate duplicates 6 1.974 1.715 0.598 0.390 0.400 0.400 N 0.905 ? Z: 10 4.058 1.679 0.245 0.231 0.778 0.333 CB 1.138 Z: 6 2.815 1.551 0.176 0.187 0.800 0.600 CA 1.255 8 residues pruned to eliminate duplicates Z: 6 2.283 1.773 -0.045 0.458 0.800 0.400 CB 0.786 Z: 7 10.173 1.837 0.311 0.818 1.000 0.833 N 1.308 7 residues pruned to eliminate duplicates Z: 8 9.706 1.780 0.284 0.752 0.857 0.429 N 1.496 8 residues pruned to eliminate duplicates Z: 9 8.331 1.743 0.545 0.592 0.750 0.375 N 1.336 9 residues pruned to eliminate duplicates Z: 7 5.265 1.870 0.133 0.755 0.667 0.167 N 1.213 6 residues pruned to eliminate duplicates Z: 6 12.245 1.800 0.606 0.786 1.000 0.800 N 1.473 7 residues pruned to eliminate duplicates Z: 7 6.667 1.825 0.626 0.651 0.667 0.500 N 1.195 7 residues pruned to eliminate duplicates Z: 9 3.472 1.862 0.300 0.476 0.500 0.250 N 1.039 9 residues pruned to eliminate duplicates Z: 9 5.268 1.711 0.270 0.489 0.750 0.250 N 1.156 5 residues pruned to eliminate duplicates Z: 8 4.104 1.169 0.563 0.608 1.000 0.429 CA 0.766 Z: 7 6.064 1.492 0.572 0.485 1.000 0.833 CA 1.071 11 residues pruned to eliminate duplicates Z: 8 4.986 1.853 0.169 0.651 0.571 0.429 N 1.323 8 residues pruned to eliminate duplicates Z: 6 2.942 1.977 0.389 0.280 0.600 0.200 CB 1.023 6 residues pruned to eliminate duplicates Z: 15 7.187 1.874 0.457 0.292 0.714 0.286 CB 1.244 15 residues pruned to eliminate duplicates Z: 11 9.225 2.068 0.572 0.355 0.700 0.400 N 1.499 11 residues pruned to eliminate duplicates Z: 11 9.828 1.927 0.305 0.481 0.900 0.400 N 1.400 12 residues pruned to eliminate duplicates Z: 9 11.806 2.051 0.294 0.639 0.875 0.625 N 1.578 9 residues pruned to eliminate duplicates Z: 9 10.361 1.965 0.549 0.626 0.750 0.500 CB 1.426 9 residues pruned to eliminate duplicates Z: 6 7.471 2.311 0.434 0.493 0.800 0.800 CB 1.268 6 residues pruned to eliminate duplicates Z: 9 13.122 2.254 0.433 0.536 0.875 0.250 N 1.585 9 residues pruned to eliminate duplicates Z: 9 14.630 2.254 0.386 0.803 1.000 0.625 CB 1.270 9 residues pruned to eliminate duplicates Z: 7 17.104 2.487 0.569 0.629 1.000 0.167 CB 1.584 17 residues pruned to eliminate duplicates Z: 10 9.664 2.019 0.591 0.679 0.778 0.222 CB 1.094 10 residues pruned to eliminate duplicates Z: 9 10.427 2.143 0.289 0.699 0.875 0.000 CB 1.272 9 residues pruned to eliminate duplicates Z: 13 13.984 1.913 0.493 0.539 1.000 0.500 N 1.361 12 residues pruned to eliminate duplicates Z: 11 19.852 2.208 0.604 0.617 1.000 0.600 N 1.588 12 residues pruned to eliminate duplicates Z: 10 18.345 2.266 0.685 0.578 0.889 0.333 N 1.672 10 residues pruned to eliminate duplicates Z: 9 16.103 1.979 0.625 0.735 1.000 0.625 CB 1.434 9 residues pruned to eliminate duplicates Z: 13 11.383 2.090 0.327 0.481 0.833 0.417 N 1.449 13 residues pruned to eliminate duplicates Z: 12 16.682 2.212 0.667 0.542 0.818 0.455 CB 1.601 12 residues pruned to eliminate duplicates Z: 12 14.461 2.190 0.521 0.543 0.818 0.545 CB 1.533 12 residues pruned to eliminate duplicates Z: 11 15.489 2.158 0.401 0.513 1.000 0.600 N 1.598 11 residues pruned to eliminate duplicates Z: 11 14.819 2.221 0.494 0.611 0.800 0.500 N 1.589 11 residues pruned to eliminate duplicates Z: 7 10.604 1.929 0.482 0.841 0.833 0.167 CB 1.355 7 residues pruned to eliminate duplicates Z: 6 6.207 1.760 0.749 0.745 0.600 0.200 O 1.208 6 residues pruned to eliminate duplicates Z: 9 6.723 1.676 0.399 0.695 1.000 0.500 CB 0.849 8 residues pruned to eliminate duplicates Z: 6 8.668 1.879 0.477 0.779 1.000 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 7 2.673 1.985 0.493 0.367 0.667 0.500 CB 0.637 7 residues pruned to eliminate duplicates Z: 7 4.446 2.019 0.725 0.473 0.667 0.333 CB 0.804 7 residues pruned to eliminate duplicates Z: 7 7.590 2.080 0.668 0.446 0.833 0.500 CB 1.132 7 residues pruned to eliminate duplicates Z: 16 13.013 1.827 0.474 0.796 0.933 0.800 CB 1.031 12 residues pruned to eliminate duplicates Z: 9 6.825 1.492 0.754 0.824 0.750 0.750 CB 0.928 9 residues pruned to eliminate duplicates Z: 8 3.318 1.854 0.628 0.379 0.571 0.429 CB 0.827 8 residues pruned to eliminate duplicates Z: 6 5.040 2.095 0.917 0.367 0.600 0.400 CB 1.079 6 residues pruned to eliminate duplicates Z: 7 2.454 1.919 0.109 0.563 0.500 0.167 N 0.886 7 residues pruned to eliminate duplicates Z: 11 9.572 1.909 0.629 0.515 1.000 0.600 CB 0.959 11 residues pruned to eliminate duplicates Z: 11 7.764 2.164 0.124 0.563 0.800 0.600 CB 1.187 11 residues pruned to eliminate duplicates Z: 9 6.659 1.859 0.587 0.490 0.875 0.250 CB 0.921 9 residues pruned to eliminate duplicates Z: 6 6.788 2.261 0.252 0.579 0.800 0.400 N 1.243 6 residues pruned to eliminate duplicates Z: 11 6.873 2.009 0.382 0.414 0.700 0.200 CB 1.224 11 residues pruned to eliminate duplicates Z: 13 8.418 2.040 0.464 0.459 0.750 0.333 CB 1.131 13 residues pruned to eliminate duplicates Z: 10 11.430 2.214 0.663 0.443 0.889 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 13 6.501 1.948 0.343 0.392 0.667 0.167 CB 1.207 13 residues pruned to eliminate duplicates Z: 11 15.372 2.078 0.569 0.543 0.900 0.600 N 1.588 11 residues pruned to eliminate duplicates Z: 6 12.071 2.351 0.302 0.601 1.000 0.800 CB 1.602 6 residues pruned to eliminate duplicates Z: 12 17.946 2.096 0.307 0.589 1.000 0.727 CB 1.813 12 residues pruned to eliminate duplicates Z: 11 15.774 2.110 0.776 0.492 0.800 0.600 N 1.677 11 residues pruned to eliminate duplicates Z: 10 15.614 2.222 0.747 0.565 0.778 0.444 CB 1.619 10 residues pruned to eliminate duplicates Z: 11 16.631 2.117 0.477 0.666 0.900 0.500 CB 1.602 11 residues pruned to eliminate duplicates Z: 10 14.074 2.089 0.555 0.589 0.889 0.444 N 1.492 10 residues pruned to eliminate duplicates Z: 10 18.542 2.209 0.587 0.687 0.889 0.556 N 1.670 10 residues pruned to eliminate duplicates Z: 6 8.912 1.696 0.363 0.840 1.000 0.800 CB 1.287 Z: 7 8.067 1.560 0.431 0.802 1.000 1.000 CA 1.133 5 residues pruned to eliminate duplicates Z: 7 10.899 1.775 0.549 0.694 1.000 0.667 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 8.726 1.760 0.404 0.743 0.857 0.571 CB 1.254 8 residues pruned to eliminate duplicates Z: 9 5.035 1.668 0.314 0.394 0.750 0.625 CB 1.211 9 residues pruned to eliminate duplicates Z: 7 4.080 1.786 0.321 0.446 0.833 0.667 CB 0.896 7 residues pruned to eliminate duplicates Z: 8 6.159 1.754 0.489 0.474 1.000 0.429 N 0.915 8 residues pruned to eliminate duplicates Z: 9 7.503 1.795 0.370 0.469 0.875 0.500 CB 1.273 9 residues pruned to eliminate duplicates Z: 10 7.496 1.713 0.478 0.433 0.889 0.444 CB 1.189 8 residues pruned to eliminate duplicates Z: 6 6.712 1.773 0.279 0.484 1.000 0.800 CA 1.346 5 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 12 F: 10 G: 8 H: 8 I: 11 J: 8 K: 20 L: 8 M: 11 N: 8 O: 7 P: 17 Q: 11 R: 7 S: 11 T: 7 U: 9 CC for partial structure against native data = 10.70 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.512, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.591, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2982 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 530 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.385 2.264 0.388 0.362 0.800 0.500 CB 1.514 B: 12 15.673 2.216 0.727 0.379 1.000 0.455 CB 1.404 11 residues pruned to eliminate duplicates C: 8 9.306 1.919 0.403 0.564 0.857 0.571 N 1.433 D: 13 5.160 1.899 0.259 0.304 0.750 0.333 CB 1.033 E: 19 12.702 1.750 0.326 0.735 0.889 0.611 N 1.174 F: 7 19.634 2.129 0.781 0.847 1.000 0.833 CB 1.569 G: 9 7.194 1.633 0.377 0.634 1.000 0.500 CB 0.998 H: 8 11.831 2.206 0.573 0.619 0.714 0.429 N 1.611 8 residues pruned to eliminate duplicates I: 9 9.259 2.054 0.355 0.644 1.000 0.625 CB 1.028 J: 10 7.604 2.101 0.327 0.605 1.000 0.556 CB 0.823 10 residues pruned to eliminate duplicates K: 7 7.202 1.865 0.297 0.615 0.833 0.500 N 1.308 L: 6 4.027 1.828 0.653 0.306 0.800 0.400 CB 0.925 M: 9 6.768 1.482 0.609 0.574 0.875 0.500 CB 1.067 N: 9 12.376 2.096 0.316 0.719 0.750 0.375 CB 1.734 O: 7 8.366 1.707 0.225 0.843 1.000 0.667 CB 1.216 7 1.622 1.771 0.030 0.514 0.833 0.667 CB 0.429 ? P: 7 9.176 2.021 0.791 0.843 1.000 0.833 CB 0.771 Q: 9 10.017 2.051 0.627 0.454 1.000 0.500 CB 1.112 R: 11 4.378 1.862 0.165 0.309 0.800 0.400 CB 0.986 S: 10 19.481 2.159 0.331 0.713 1.000 0.667 N 1.863 17 residues pruned to eliminate duplicates T: 8 7.876 2.049 0.402 0.592 0.857 0.429 CB 1.107 8 residues pruned to eliminate duplicates U: 6 7.308 1.731 0.106 0.810 1.000 0.600 CB 1.303 V: 13 11.731 1.949 0.829 0.360 0.917 0.500 CB 1.205 13 residues pruned to eliminate duplicates W: 7 4.273 1.767 0.454 0.477 0.667 0.500 CB 1.042 X: 12 6.592 1.687 0.251 0.311 0.909 0.727 CB 1.278 Y: 9 5.724 1.985 0.256 0.732 1.000 0.625 CB 0.659 9 residues pruned to eliminate duplicates Z: 6 10.917 1.994 0.620 0.718 0.800 0.800 CA 1.551 Z: 6 9.065 1.835 0.466 0.607 1.000 0.600 CA 1.361 6 residues pruned to eliminate duplicates Z: 6 9.217 2.048 0.355 0.883 1.000 0.800 CB 1.074 Z: 9 6.120 1.829 0.358 0.744 0.875 0.750 CB 0.800 9 residues pruned to eliminate duplicates Z: 7 12.741 2.019 0.490 0.808 0.833 0.667 CB 1.586 7 residues pruned to eliminate duplicates Z: 11 6.732 1.762 0.323 0.313 1.000 0.400 CB 1.123 9 residues pruned to eliminate duplicates Z: 6 9.498 1.850 0.496 0.546 1.000 0.600 CB 1.467 6 residues pruned to eliminate duplicates Z: 6 6.105 1.452 0.311 0.856 1.000 0.800 CB 1.057 5 residues pruned to eliminate duplicates Z: 6 5.552 1.814 0.169 0.502 0.800 0.800 CB 1.460 Z: 7 10.428 1.853 0.376 0.586 1.000 0.500 CB 1.538 7 residues pruned to eliminate duplicates Z: 6 3.223 1.911 0.106 0.260 0.800 0.400 CB 1.122 Z: 7 7.705 1.922 0.383 0.734 1.000 0.500 CB 0.959 Z: 8 7.393 1.822 0.134 0.540 0.857 0.571 CB 1.518 Z: 12 9.405 2.046 0.392 0.602 0.909 0.636 CB 0.994 10 residues pruned to eliminate duplicates Z: 6 5.679 1.715 0.529 0.385 0.800 0.600 CB 1.368 Z: 7 2.684 1.605 0.815 0.367 0.500 0.333 CB 0.868 Z: 7 2.407 1.575 0.474 0.370 0.667 0.333 CB 0.730 Z: 7 6.790 1.556 0.283 0.855 1.000 0.833 CB 1.025 7 residues pruned to eliminate duplicates Z: 9 16.110 1.942 0.550 0.725 1.000 0.500 CA 1.545 7 residues pruned to eliminate duplicates Z: 7 5.218 1.645 0.766 0.450 0.833 0.500 CB 0.926 17 residues pruned to eliminate duplicates 6 0.769 1.580 0.760 0.100 0.400 0.200 CB 0.515 ? Z: 7 5.864 1.688 0.616 0.424 1.000 0.667 CB 0.950 Z: 9 9.295 1.612 0.669 0.640 0.875 0.750 CB 1.224 6 residues pruned to eliminate duplicates Z: 7 5.771 1.687 0.105 0.597 1.000 0.667 CB 1.152 7 residues pruned to eliminate duplicates Z: 6 4.785 1.297 0.452 0.783 1.000 0.800 CB 0.886 Z: 8 7.816 1.457 0.936 0.715 1.000 0.714 CB 0.862 8 residues pruned to eliminate duplicates Z: 9 15.540 1.925 0.647 0.749 1.000 0.875 CB 1.387 9 residues pruned to eliminate duplicates Z: 7 5.373 1.930 -0.038 0.638 0.833 0.667 CB 1.245 Z: 7 3.657 1.842 0.189 0.528 0.833 0.500 CB 0.795 Z: 9 13.194 1.897 0.273 0.767 1.000 0.750 CB 1.524 9 residues pruned to eliminate duplicates Z: 9 10.980 1.599 0.958 0.650 0.875 0.750 CB 1.232 7 residues pruned to eliminate duplicates Z: 7 7.561 1.594 0.263 0.783 1.000 0.667 CB 1.195 7 residues pruned to eliminate duplicates Z: 6 4.132 1.749 0.225 0.320 0.800 0.400 N 1.314 Z: 11 3.222 1.482 0.375 0.311 0.700 0.300 CB 0.881 Z: 6 8.854 1.500 0.923 0.811 1.000 0.800 CA 1.047 Z: 6 2.428 1.520 -0.086 0.757 0.800 0.800 O 0.777 Z: 6 5.662 1.803 0.379 0.496 0.800 0.600 CB 1.278 6 1.949 1.160 0.087 0.670 1.000 0.600 N 0.591 ? Z: 10 7.644 1.900 0.186 0.615 0.889 0.556 CB 1.140 11 residues pruned to eliminate duplicates Z: 8 5.194 1.846 0.154 0.628 0.857 0.571 CB 0.953 Z: 6 4.243 1.527 0.208 0.488 0.800 0.800 CA 1.301 Z: 6 4.204 1.436 0.033 0.806 1.000 0.600 N 0.971 5 residues pruned to eliminate duplicates Z: 8 6.710 2.051 0.134 0.404 1.000 0.429 N 1.207 8 residues pruned to eliminate duplicates 6 1.248 1.457 0.647 0.100 0.600 0.400 CB 0.646 ? Z: 6 2.794 1.730 -0.096 0.425 0.800 0.400 CB 1.080 6 residues pruned to eliminate duplicates Z: 13 10.804 1.964 0.321 0.519 0.917 0.667 CB 1.287 11 residues pruned to eliminate duplicates Z: 6 3.826 1.508 0.196 0.636 0.800 0.400 CB 1.044 Z: 11 10.594 1.599 0.465 0.684 1.000 0.700 CB 1.208 9 residues pruned to eliminate duplicates Z: 6 7.048 1.812 0.376 0.701 0.800 0.200 CB 1.316 6 residues pruned to eliminate duplicates Z: 6 5.791 1.721 0.274 0.572 0.800 0.400 CB 1.377 6 residues pruned to eliminate duplicates Z: 7 2.215 1.467 0.753 0.728 0.833 0.667 CB 0.344 Z: 8 11.336 1.772 0.655 0.835 0.857 0.714 CB 1.277 8 residues pruned to eliminate duplicates Z: 6 9.868 1.932 0.620 0.559 1.000 0.600 CA 1.332 6 residues pruned to eliminate duplicates Z: 7 6.416 2.267 0.208 0.471 0.833 0.333 CB 1.183 7 residues pruned to eliminate duplicates Z: 7 3.823 1.681 0.284 0.397 0.833 0.333 CB 0.967 Z: 7 4.815 1.629 0.348 0.621 0.833 0.833 N 0.958 5 residues pruned to eliminate duplicates 6 1.101 1.308 0.419 0.459 0.800 0.400 CB 0.346 ? 7 1.683 1.216 0.607 0.299 0.667 0.333 CB 0.661 ? Z: 7 11.270 2.024 0.742 0.576 0.833 0.167 CB 1.455 7 residues pruned to eliminate duplicates Z: 6 3.182 1.702 0.485 0.289 0.800 0.400 CB 0.892 Z: 6 5.030 1.639 -0.193 0.773 1.000 0.600 C 1.336 Z: 6 2.538 1.637 0.041 0.469 0.800 0.600 CB 0.859 Z: 6 5.391 1.460 0.442 0.796 1.000 0.400 N 0.884 5 residues pruned to eliminate duplicates Z: 15 5.501 1.601 0.380 0.337 0.929 0.571 CB 0.856 15 residues pruned to eliminate duplicates 6 1.967 1.548 0.298 0.442 0.800 0.600 N 0.581 ? Z: 6 4.857 1.180 0.582 0.789 1.000 0.600 CB 0.902 Z: 7 7.885 1.751 0.569 0.803 0.833 0.333 CB 1.079 Z: 9 2.450 1.338 0.730 0.229 0.750 0.500 CB 0.685 Z: 8 3.805 1.636 0.185 0.363 0.714 0.429 CB 1.204 Z: 7 2.174 1.534 0.438 0.251 0.500 0.333 CB 1.071 Z: 6 2.711 1.316 0.455 0.475 0.800 0.800 CB 0.812 Z: 11 5.309 1.830 0.321 0.466 0.900 0.600 CB 0.799 11 residues pruned to eliminate duplicates Z: 6 3.212 1.767 0.424 0.480 0.800 0.800 CB 0.728 Z: 6 2.003 1.509 0.591 0.361 0.600 0.400 CB 0.723 Z: 6 2.957 1.647 0.458 0.435 1.000 0.600 CB 0.589 5 residues pruned to eliminate duplicates Z: 6 5.799 1.663 0.477 0.653 0.800 0.600 CB 1.145 Z: 7 6.012 1.682 0.274 0.561 0.833 0.667 CB 1.296 Z: 6 2.859 1.378 0.609 0.298 0.800 0.600 N 0.903 6 1.490 1.192 0.464 0.103 0.800 0.200 N 0.792 ? Z: 17 7.120 1.896 -0.019 0.392 0.938 0.312 CB 1.144 17 residues pruned to eliminate duplicates 7 1.628 1.299 0.445 0.490 0.667 0.333 CB 0.536 ? Using tripeptides from previous cycle as seeds Z: 8 2.655 1.845 0.005 0.406 0.714 0.429 CB 0.837 8 residues pruned to eliminate duplicates Z: 7 4.619 1.873 0.178 0.631 0.833 0.667 CB 0.906 14 residues pruned to eliminate duplicates Z: 6 11.155 2.069 0.578 0.710 0.800 0.600 N 1.578 6 residues pruned to eliminate duplicates Z: 7 7.512 1.974 0.676 0.585 0.667 0.500 CB 1.283 12 residues pruned to eliminate duplicates Z: 6 2.331 1.805 0.231 0.158 0.600 0.200 CB 1.188 6 residues pruned to eliminate duplicates Z: 13 9.806 2.075 0.350 0.405 0.833 0.500 CB 1.340 13 residues pruned to eliminate duplicates Z: 11 15.361 2.305 0.555 0.486 0.900 0.700 CB 1.528 11 residues pruned to eliminate duplicates Z: 10 20.217 2.436 0.683 0.554 1.000 0.778 CB 1.560 12 residues pruned to eliminate duplicates Z: 8 13.530 1.794 0.947 0.555 1.000 0.714 CA 1.388 7 residues pruned to eliminate duplicates Z: 6 4.749 1.835 0.620 0.491 0.600 0.000 N 1.201 6 residues pruned to eliminate duplicates Z: 6 5.009 1.706 0.631 0.313 0.800 0.000 N 1.239 6 residues pruned to eliminate duplicates Z: 7 4.534 1.870 0.475 0.469 0.667 0.167 N 1.039 7 residues pruned to eliminate duplicates Z: 6 5.924 1.908 0.027 0.571 1.000 0.000 CB 1.262 6 residues pruned to eliminate duplicates Z: 8 3.763 1.475 -0.042 0.356 1.000 0.429 CB 1.176 Z: 6 2.790 1.468 0.558 0.149 0.800 0.400 N 1.050 6 residues pruned to eliminate duplicates Z: 7 2.928 1.578 0.546 0.228 0.667 0.000 CB 1.010 7 residues pruned to eliminate duplicates Z: 6 2.859 1.530 0.167 0.334 0.800 0.000 N 1.073 Z: 7 8.239 1.691 0.135 0.855 1.000 0.833 CB 1.293 7 residues pruned to eliminate duplicates Z: 6 10.591 1.636 0.592 0.799 1.000 0.800 CA 1.399 6 residues pruned to eliminate duplicates Z: 6 7.102 1.653 0.368 0.777 0.800 0.600 CA 1.375 6 residues pruned to eliminate duplicates Z: 6 5.658 1.736 0.130 0.737 0.800 0.400 CB 1.304 5 residues pruned to eliminate duplicates Z: 7 6.162 1.458 0.305 0.755 1.000 0.500 CA 1.054 Z: 8 5.452 1.575 0.226 0.728 0.857 0.571 N 1.014 7 residues pruned to eliminate duplicates Z: 9 3.779 1.696 0.214 0.631 0.500 0.250 N 1.148 9 residues pruned to eliminate duplicates Z: 7 4.382 1.682 0.307 0.692 0.667 0.333 N 1.024 7 residues pruned to eliminate duplicates Z: 14 5.023 1.733 0.414 0.376 0.769 0.462 N 0.844 14 residues pruned to eliminate duplicates Z: 12 6.095 1.814 0.216 0.462 0.727 0.273 N 1.191 8 residues pruned to eliminate duplicates Z: 11 4.745 1.730 0.138 0.443 0.600 0.300 CB 1.346 11 residues pruned to eliminate duplicates Z: 17 11.079 1.764 0.313 0.525 0.938 0.562 CB 1.244 20 residues pruned to eliminate duplicates Z: 6 2.606 1.546 0.176 0.389 0.800 0.200 CB 0.901 6 residues pruned to eliminate duplicates Z: 9 7.369 1.873 0.108 0.480 0.875 0.625 CB 1.464 9 residues pruned to eliminate duplicates Z: 9 6.807 1.778 0.248 0.461 1.000 0.625 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 6.745 1.780 0.130 0.560 0.857 0.571 N 1.395 8 residues pruned to eliminate duplicates Z: 9 7.951 1.860 0.066 0.437 1.000 0.500 CB 1.514 9 residues pruned to eliminate duplicates Z: 11 8.737 1.818 0.177 0.499 0.900 0.700 CB 1.436 11 residues pruned to eliminate duplicates Z: 10 5.903 1.708 -0.069 0.473 0.889 0.444 N 1.431 10 residues pruned to eliminate duplicates Z: 18 6.691 1.556 0.241 0.348 0.882 0.294 N 1.123 18 residues pruned to eliminate duplicates Z: 10 7.102 1.713 0.007 0.537 1.000 0.667 CB 1.323 10 residues pruned to eliminate duplicates Z: 6 8.377 2.328 0.587 0.476 0.600 0.200 CB 1.731 6 residues pruned to eliminate duplicates Z: 9 10.942 2.203 0.587 0.585 0.875 0.250 CB 1.165 6 residues pruned to eliminate duplicates Z: 7 13.861 2.326 0.491 0.722 1.000 0.500 CB 1.336 7 residues pruned to eliminate duplicates Z: 7 15.614 2.264 0.717 0.614 1.000 0.500 CB 1.471 14 residues pruned to eliminate duplicates Z: 7 5.042 2.212 0.686 0.513 0.833 0.333 CB 0.654 7 residues pruned to eliminate duplicates Z: 9 5.969 1.995 0.325 0.301 0.875 0.125 CB 1.139 6 residues pruned to eliminate duplicates Z: 11 17.994 2.192 0.506 0.624 1.000 0.600 CB 1.534 17 residues pruned to eliminate duplicates Z: 12 15.626 2.063 0.562 0.654 0.818 0.636 CB 1.548 12 residues pruned to eliminate duplicates Z: 9 6.302 1.986 0.460 0.310 1.000 0.375 CB 0.949 9 residues pruned to eliminate duplicates Z: 11 10.823 2.205 0.288 0.455 0.900 0.600 CB 1.402 11 residues pruned to eliminate duplicates Z: 13 7.494 1.941 0.205 0.374 0.833 0.500 CB 1.270 13 residues pruned to eliminate duplicates Z: 11 12.225 2.065 0.417 0.552 1.000 0.400 CB 1.256 11 residues pruned to eliminate duplicates Z: 12 9.785 2.054 0.414 0.486 0.909 0.273 CB 1.134 12 residues pruned to eliminate duplicates Z: 12 13.896 2.042 0.439 0.540 0.909 0.636 CB 1.508 12 residues pruned to eliminate duplicates Z: 6 5.439 1.855 0.268 0.489 0.800 0.000 N 1.307 6 residues pruned to eliminate duplicates Z: 9 6.121 1.744 0.462 0.642 0.875 0.250 CB 0.849 9 residues pruned to eliminate duplicates Z: 8 11.360 1.874 0.339 0.717 1.000 0.571 N 1.406 7 residues pruned to eliminate duplicates Z: 9 7.460 1.752 0.602 0.863 0.875 0.750 CB 0.788 9 residues pruned to eliminate duplicates Z: 10 6.516 1.485 0.332 0.618 0.778 0.444 CB 1.262 10 residues pruned to eliminate duplicates Z: 10 6.923 1.415 0.347 0.489 1.000 0.556 N 1.225 10 residues pruned to eliminate duplicates Z: 9 6.403 1.629 0.491 0.483 0.875 0.625 CB 1.084 9 residues pruned to eliminate duplicates Z: 6 7.865 1.854 0.146 0.681 1.000 0.400 CB 1.402 6 residues pruned to eliminate duplicates Z: 15 7.084 1.690 0.400 0.269 0.786 0.143 CB 1.325 16 residues pruned to eliminate duplicates Z: 17 17.004 1.843 0.496 0.809 0.875 0.625 CB 1.346 17 residues pruned to eliminate duplicates Z: 17 14.159 1.832 0.440 0.721 0.812 0.500 CB 1.352 17 residues pruned to eliminate duplicates Z: 12 12.606 1.697 0.633 0.663 1.000 0.273 CB 1.179 11 residues pruned to eliminate duplicates Z: 16 17.441 1.902 0.523 0.790 0.933 0.667 N 1.291 16 residues pruned to eliminate duplicates Z: 14 10.239 1.921 0.475 0.589 0.769 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 14 11.428 2.055 0.443 0.646 0.846 0.385 CB 1.102 14 residues pruned to eliminate duplicates Z: 14 6.328 1.952 -0.115 0.531 0.769 0.462 CB 1.282 14 residues pruned to eliminate duplicates Z: 8 5.095 2.152 0.113 0.406 0.714 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 8 6.928 2.209 0.306 0.499 0.714 0.571 N 1.272 8 residues pruned to eliminate duplicates Z: 8 5.554 2.102 0.458 0.362 0.571 0.286 N 1.391 8 residues pruned to eliminate duplicates Z: 10 10.805 2.155 0.363 0.494 0.889 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 11 11.040 2.037 0.663 0.478 0.800 0.300 N 1.317 11 residues pruned to eliminate duplicates Z: 11 10.541 2.093 0.593 0.501 0.800 0.300 CB 1.249 11 residues pruned to eliminate duplicates Z: 13 12.337 2.011 0.759 0.461 0.917 0.250 N 1.143 13 residues pruned to eliminate duplicates Z: 12 10.495 2.008 0.215 0.437 0.909 0.455 N 1.523 12 residues pruned to eliminate duplicates Z: 13 16.566 2.019 0.470 0.518 1.000 0.667 CB 1.582 11 residues pruned to eliminate duplicates Z: 9 18.370 2.418 0.258 0.625 1.000 0.500 CB 1.898 9 residues pruned to eliminate duplicates Z: 12 16.167 1.998 0.350 0.628 1.000 0.727 N 1.602 12 residues pruned to eliminate duplicates Z: 11 20.707 2.160 0.359 0.715 1.000 0.700 CB 1.836 13 residues pruned to eliminate duplicates Z: 9 17.291 2.210 0.410 0.628 1.000 0.750 CB 1.739 10 residues pruned to eliminate duplicates Z: 11 17.388 2.152 0.571 0.615 0.800 0.700 CB 1.823 11 residues pruned to eliminate duplicates Z: 11 17.337 2.085 0.472 0.646 1.000 0.500 CB 1.559 11 residues pruned to eliminate duplicates Z: 11 16.570 2.071 0.537 0.576 0.900 0.400 N 1.700 10 residues pruned to eliminate duplicates Z: 8 5.942 1.715 0.232 0.736 0.857 0.571 CB 1.003 Z: 8 3.679 1.657 0.018 0.740 0.857 0.429 CB 0.775 8 residues pruned to eliminate duplicates Z: 6 5.174 1.895 0.196 0.445 0.800 0.600 CB 1.350 5 residues pruned to eliminate duplicates Z: 7 7.598 1.844 -0.003 0.733 1.000 0.833 CB 1.369 7 residues pruned to eliminate duplicates Z: 7 6.014 1.778 0.210 0.629 0.833 0.667 CB 1.213 7 residues pruned to eliminate duplicates Z: 6 5.314 1.565 0.612 0.445 1.000 0.800 CB 0.997 Z: 6 2.104 1.658 -0.096 0.424 0.600 0.400 CB 1.133 6 residues pruned to eliminate duplicates Z: 11 6.686 1.726 0.262 0.317 0.900 0.600 N 1.320 11 residues pruned to eliminate duplicates Z: 12 5.958 1.659 0.222 0.335 0.909 0.545 CB 1.166 12 residues pruned to eliminate duplicates Z: 9 8.960 1.796 0.404 0.498 0.875 0.625 N 1.439 11 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 13 D: 11 E: 7 F: 7 G: 11 H: 8 I: 8 J: 7 K: 17 L: 9 M: 12 N: 8 O: 19 P: 11 Q: 7 R: 6 S: 12 CC for partial structure against native data = 10.38 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.518, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2962 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 541 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 11.222 2.077 0.388 0.438 0.917 0.750 CB 1.307 B: 11 11.673 2.172 0.492 0.449 0.800 0.500 CB 1.500 12 residues pruned to eliminate duplicates C: 9 6.217 1.841 -0.029 0.707 0.875 0.625 CB 1.164 D: 8 9.296 2.285 0.543 0.422 0.714 0.571 CB 1.513 8 residues pruned to eliminate duplicates E: 7 4.276 2.221 0.225 0.569 0.667 0.500 CB 0.900 F: 6 6.737 1.896 0.516 0.549 0.600 0.200 O 1.666 G: 9 7.794 2.081 -0.084 0.790 0.875 0.750 CB 1.280 8 residues pruned to eliminate duplicates H: 6 2.208 1.580 0.438 0.318 0.600 0.400 C 0.885 I: 6 5.956 2.001 0.690 0.367 0.600 0.400 CB 1.515 7 residues pruned to eliminate duplicates J: 10 18.086 2.295 0.140 0.742 1.000 0.778 CB 1.855 5 residues pruned to eliminate duplicates K: 12 12.956 2.113 0.510 0.452 0.909 0.636 CB 1.415 12 residues pruned to eliminate duplicates L: 9 15.530 2.318 0.257 0.644 1.000 0.500 CB 1.647 10 residues pruned to eliminate duplicates M: 7 7.919 2.436 0.133 0.330 0.833 0.333 CB 1.694 7 residues pruned to eliminate duplicates N: 7 5.728 1.446 0.423 0.589 1.000 0.500 N 1.044 O: 11 8.970 1.925 0.438 0.457 0.700 0.500 CB 1.530 P: 7 3.959 1.685 -0.025 0.340 1.000 0.500 CB 1.172 Q: 6 4.937 1.630 0.383 0.406 0.800 0.600 N 1.351 R: 7 6.827 1.698 0.476 0.841 1.000 0.500 CB 0.829 S: 6 5.581 1.828 0.298 0.707 0.800 0.400 CB 1.089 T: 6 7.022 1.940 0.618 0.510 0.800 0.400 CB 1.238 U: 10 2.514 1.846 0.570 0.324 0.556 0.333 CB 0.632 V: 7 6.653 1.663 0.415 0.478 1.000 0.667 CB 1.179 W: 9 5.892 1.975 0.118 0.571 1.000 0.750 CB 0.881 8 residues pruned to eliminate duplicates X: 7 15.446 2.391 0.048 0.701 1.000 0.500 CA 2.094 8 residues pruned to eliminate duplicates Y: 11 8.481 1.881 0.130 0.580 1.000 0.700 CB 1.167 Z: 7 10.015 1.894 0.335 0.551 1.000 0.667 CB 1.537 7 residues pruned to eliminate duplicates Z: 10 7.912 1.936 0.437 0.312 0.889 0.444 CB 1.314 12 residues pruned to eliminate duplicates Z: 8 6.738 1.902 0.425 0.446 0.857 0.571 CB 1.158 8 residues pruned to eliminate duplicates Z: 8 9.526 2.261 -0.003 0.753 0.857 0.857 CB 1.487 7 residues pruned to eliminate duplicates Z: 6 7.296 1.930 0.184 0.705 0.800 0.600 CA 1.481 6 residues pruned to eliminate duplicates Z: 6 4.732 1.569 0.506 0.409 0.800 0.600 CA 1.232 Z: 6 2.612 1.544 0.127 0.469 1.000 0.600 CB 0.693 Z: 12 6.717 1.680 0.139 0.426 0.909 0.545 N 1.257 12 residues pruned to eliminate duplicates Z: 12 11.297 2.015 0.335 0.446 1.000 0.636 CB 1.339 7 residues pruned to eliminate duplicates Z: 7 2.653 1.878 0.023 0.421 0.667 0.333 CB 0.919 Z: 7 4.083 1.867 0.039 0.419 0.833 0.333 CB 1.123 7 residues pruned to eliminate duplicates Z: 7 4.276 1.738 0.127 0.669 0.667 0.667 CB 1.144 Z: 9 10.752 1.782 0.684 0.628 0.875 0.625 CA 1.283 Z: 14 7.244 1.697 0.309 0.542 0.846 0.615 CB 1.026 Z: 6 5.702 1.618 0.247 0.670 1.000 0.800 CB 1.081 Z: 8 6.972 1.703 0.431 0.594 0.857 0.429 CB 1.153 Z: 6 2.923 1.363 0.254 0.838 1.000 1.000 CB 0.572 Z: 6 2.142 1.555 0.575 0.417 0.800 0.600 CB 0.533 Z: 7 3.663 1.281 0.254 0.613 0.833 0.667 C 1.003 Z: 6 4.721 1.717 0.734 0.328 0.800 0.600 CB 1.070 Z: 7 3.056 1.575 0.577 0.636 0.833 0.500 CB 0.531 Z: 8 7.863 1.739 0.675 0.492 0.857 0.714 O 1.200 Z: 6 5.722 1.824 0.710 0.410 0.600 0.600 CB 1.504 9 1.713 1.583 -0.175 0.311 0.750 0.375 CB 0.762 ? Z: 6 3.750 1.545 0.319 0.463 0.800 0.800 CB 1.068 Z: 9 2.390 1.385 0.201 0.337 0.750 0.500 CB 0.809 Z: 8 8.373 1.859 0.392 0.798 0.714 0.429 O 1.319 Z: 6 3.058 1.740 -0.175 0.283 1.000 0.400 CB 1.217 Z: 8 7.571 2.120 0.772 0.626 0.714 0.429 CB 0.946 Z: 7 7.714 1.648 0.738 0.541 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 2.668 1.484 0.024 0.445 0.800 0.400 N 1.039 Z: 7 7.157 1.614 0.811 0.804 1.000 0.833 CB 0.767 Z: 7 3.351 1.250 0.626 0.468 0.833 0.500 C 0.834 Z: 8 5.407 1.724 -0.042 0.552 0.857 0.714 CB 1.372 7 residues pruned to eliminate duplicates Z: 7 8.218 1.648 0.522 0.867 1.000 0.833 CB 0.978 6 residues pruned to eliminate duplicates Z: 11 11.734 1.726 0.581 0.688 0.800 0.600 CB 1.431 11 residues pruned to eliminate duplicates Z: 10 9.187 1.958 0.164 0.496 0.889 0.444 CB 1.517 10 residues pruned to eliminate duplicates Z: 9 6.499 1.885 0.093 0.355 0.875 0.250 N 1.492 Z: 6 3.338 1.475 0.301 0.609 0.800 0.600 N 0.878 Z: 6 4.572 1.579 0.522 0.298 0.800 0.200 O 1.334 Z: 9 2.586 1.803 0.287 0.433 0.625 0.500 CB 0.676 9 residues pruned to eliminate duplicates Z: 6 2.365 1.622 0.048 0.273 0.800 0.400 CB 1.006 Z: 7 5.710 1.469 0.435 0.764 1.000 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 6 6.546 1.785 0.116 0.435 1.000 0.600 CB 1.571 Z: 7 2.878 1.450 -0.011 0.583 0.833 0.833 CB 0.908 Z: 12 8.207 1.874 0.008 0.733 0.909 0.636 CB 1.168 10 residues pruned to eliminate duplicates Z: 7 7.338 1.447 0.688 0.746 1.000 0.500 N 0.985 7 residues pruned to eliminate duplicates Z: 11 18.251 2.067 0.528 0.722 1.000 0.900 N 1.496 9 residues pruned to eliminate duplicates Z: 13 8.945 1.727 0.390 0.460 0.833 0.667 N 1.345 11 residues pruned to eliminate duplicates Z: 9 5.983 1.958 0.188 0.367 0.750 0.625 CB 1.398 9 residues pruned to eliminate duplicates Z: 6 4.071 1.172 0.861 0.658 1.000 0.600 CB 0.720 6 0.623 1.138 0.223 0.381 0.600 0.400 CB 0.379 ? Z: 12 7.759 1.782 0.383 0.342 0.909 0.545 N 1.240 12 residues pruned to eliminate duplicates Z: 11 6.003 1.724 0.394 0.271 0.900 0.400 N 1.138 11 residues pruned to eliminate duplicates Z: 7 6.031 1.829 0.356 0.526 0.833 0.333 CB 1.161 7 residues pruned to eliminate duplicates Z: 8 6.043 1.805 0.120 0.462 1.000 0.429 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 2.735 1.516 0.974 0.297 0.400 0.400 N 1.283 Z: 6 4.546 1.739 -0.224 0.699 1.000 0.800 N 1.256 6 residues pruned to eliminate duplicates Z: 9 5.026 1.688 0.451 0.364 0.625 0.375 CB 1.345 Z: 6 3.024 1.541 0.501 0.298 0.600 0.400 CB 1.221 6 residues pruned to eliminate duplicates Z: 14 9.027 1.715 0.270 0.568 0.923 0.462 CB 1.166 11 residues pruned to eliminate duplicates Z: 7 8.896 1.711 0.145 0.822 1.000 0.833 CA 1.403 Z: 9 2.575 1.536 0.130 0.316 0.625 0.250 C 1.029 6 1.987 1.279 0.536 0.294 0.600 0.400 CB 0.950 ? Z: 6 3.692 1.400 0.139 0.821 0.800 0.400 N 0.979 Z: 8 5.148 1.523 0.347 0.384 1.000 0.429 CB 1.073 5 residues pruned to eliminate duplicates Z: 7 7.922 1.741 0.637 0.554 1.000 0.833 CB 1.076 Z: 7 3.619 1.760 0.264 0.411 0.667 0.500 CB 1.093 7 residues pruned to eliminate duplicates Z: 6 2.372 1.230 0.332 0.303 0.800 0.600 CB 1.008 Z: 6 2.009 1.486 0.890 0.520 1.000 0.400 N 0.314 Z: 7 3.672 1.481 0.197 0.385 0.833 0.500 CB 1.147 8 residues pruned to eliminate duplicates Z: 6 10.525 2.304 0.393 0.743 1.000 1.000 CB 1.179 Z: 7 2.805 1.503 1.041 0.243 0.667 0.500 CB 0.753 Z: 11 4.975 1.531 0.204 0.524 0.900 0.500 CB 0.926 15 residues pruned to eliminate duplicates 6 1.158 1.363 0.244 0.302 0.600 0.400 CB 0.635 ? Z: 10 3.761 1.576 0.265 0.314 0.778 0.333 CB 0.994 10 residues pruned to eliminate duplicates 6 1.659 1.008 0.531 0.457 0.800 0.600 N 0.628 ? 7 1.423 1.212 0.159 0.254 0.667 0.500 N 0.823 ? Z: 8 6.685 1.771 0.439 0.541 0.857 0.571 CB 1.111 10 residues pruned to eliminate duplicates Z: 7 7.074 1.642 0.277 0.565 1.000 0.667 CB 1.294 7 residues pruned to eliminate duplicates Z: 11 8.233 1.814 0.331 0.481 0.800 0.600 CB 1.375 11 residues pruned to eliminate duplicates Z: 7 5.178 1.527 0.139 0.671 1.000 0.833 N 1.038 6 residues pruned to eliminate duplicates Z: 6 3.380 1.009 0.886 0.538 1.000 0.400 O 0.765 Z: 6 2.989 1.238 0.543 0.462 1.000 0.400 O 0.727 Z: 12 6.360 1.801 0.015 0.316 1.000 0.545 CB 1.285 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.561 1.559 0.648 0.398 0.857 0.286 CB 1.255 6 residues pruned to eliminate duplicates Z: 7 4.745 1.535 0.601 0.356 0.833 0.167 CA 1.105 7 residues pruned to eliminate duplicates Z: 6 6.425 1.694 0.720 0.580 0.800 0.000 CB 1.142 6 residues pruned to eliminate duplicates Z: 6 4.442 1.691 0.246 0.432 1.000 0.400 N 1.012 6 residues pruned to eliminate duplicates Z: 8 4.613 1.586 0.605 0.306 0.714 0.429 N 1.190 8 residues pruned to eliminate duplicates Z: 6 3.627 1.766 0.328 0.318 0.800 0.400 N 1.057 6 residues pruned to eliminate duplicates Z: 7 5.434 1.657 0.419 0.347 1.000 0.500 CB 1.113 7 residues pruned to eliminate duplicates Z: 7 6.061 1.677 0.477 0.433 1.000 0.500 CB 1.070 6 residues pruned to eliminate duplicates Z: 7 8.350 1.528 0.957 0.603 1.000 0.500 N 1.034 8 residues pruned to eliminate duplicates Z: 6 3.404 1.497 0.579 0.327 0.800 0.600 CB 0.974 6 residues pruned to eliminate duplicates Z: 12 10.835 2.046 0.516 0.456 0.909 0.545 CB 1.212 12 residues pruned to eliminate duplicates Z: 15 7.555 1.923 0.150 0.327 0.857 0.500 CB 1.288 15 residues pruned to eliminate duplicates Z: 12 10.640 2.021 0.407 0.424 0.909 0.455 CB 1.343 12 residues pruned to eliminate duplicates Z: 6 3.906 1.373 0.572 0.486 0.800 0.400 N 1.026 Z: 10 10.640 1.990 0.273 0.502 0.889 0.444 CB 1.572 16 residues pruned to eliminate duplicates Z: 10 8.719 1.858 0.391 0.639 0.889 0.556 CB 1.110 Z: 6 3.181 1.387 0.290 0.360 1.000 0.800 CB 0.925 6 residues pruned to eliminate duplicates Z: 12 10.604 1.785 0.452 0.618 0.909 0.636 CB 1.214 21 residues pruned to eliminate duplicates Z: 6 4.775 1.502 0.660 0.453 0.800 0.600 O 1.124 6 residues pruned to eliminate duplicates Z: 11 8.067 1.817 0.275 0.660 0.900 0.600 CB 1.054 11 residues pruned to eliminate duplicates Z: 15 10.285 1.706 0.484 0.480 1.000 0.429 CB 1.107 15 residues pruned to eliminate duplicates Z: 15 11.544 1.661 0.479 0.512 1.000 0.357 CB 1.241 12 residues pruned to eliminate duplicates Z: 7 3.306 1.313 0.607 0.303 0.833 0.333 CA 0.956 7 residues pruned to eliminate duplicates Z: 10 4.521 1.668 0.162 0.475 0.667 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 6 4.712 1.877 0.103 0.376 0.800 0.400 N 1.453 6 residues pruned to eliminate duplicates Z: 6 2.776 1.565 0.523 0.254 0.800 0.600 CB 0.863 6 residues pruned to eliminate duplicates Z: 6 6.115 1.852 0.166 0.382 1.000 0.600 CA 1.435 6 residues pruned to eliminate duplicates Z: 9 7.143 1.570 0.528 0.436 1.000 0.500 CB 1.125 14 residues pruned to eliminate duplicates Z: 6 11.810 2.005 0.965 0.318 1.000 0.600 O 1.638 6 residues pruned to eliminate duplicates Z: 16 10.758 1.956 0.476 0.451 0.867 0.467 CB 1.167 11 residues pruned to eliminate duplicates Z: 9 13.153 1.884 0.936 0.491 0.875 0.625 CB 1.470 13 residues pruned to eliminate duplicates Z: 6 9.389 2.012 0.679 0.467 1.000 0.600 CA 1.284 6 residues pruned to eliminate duplicates Z: 12 13.248 2.208 0.424 0.433 1.000 0.727 CB 1.361 12 residues pruned to eliminate duplicates Z: 12 15.927 2.215 0.579 0.503 0.909 0.727 CB 1.505 13 residues pruned to eliminate duplicates Z: 7 6.472 1.450 0.320 0.862 1.000 1.000 CB 1.013 6 residues pruned to eliminate duplicates Z: 7 6.095 1.231 0.621 0.813 1.000 0.833 CB 0.950 6 residues pruned to eliminate duplicates Z: 6 2.545 1.463 0.057 0.548 0.800 0.200 CB 0.878 6 residues pruned to eliminate duplicates 6 1.720 1.398 0.491 0.298 0.600 0.000 CA 0.771 ? 7 1.610 1.530 -0.104 0.157 0.833 0.333 CB 0.876 ? Z: 7 4.611 1.970 0.225 0.459 0.667 0.167 CB 1.220 7 residues pruned to eliminate duplicates Z: 7 4.538 1.979 0.139 0.427 0.667 0.167 N 1.329 7 residues pruned to eliminate duplicates Z: 7 4.276 1.897 -0.036 0.470 0.833 0.167 CB 1.181 7 residues pruned to eliminate duplicates Z: 15 9.586 1.807 0.577 0.433 0.857 0.357 CB 1.124 7 residues pruned to eliminate duplicates Z: 7 7.107 1.643 0.356 0.653 1.000 0.667 CB 1.129 7 residues pruned to eliminate duplicates Z: 13 6.395 1.809 0.314 0.542 0.750 0.417 N 0.994 13 residues pruned to eliminate duplicates 7 1.797 1.392 1.036 0.133 0.833 0.333 N 0.490 ? Z: 14 7.320 1.722 0.293 0.435 0.923 0.538 N 1.057 25 residues pruned to eliminate duplicates Z: 9 6.162 1.763 -0.091 0.477 1.000 0.500 N 1.392 Z: 7 2.895 1.714 0.047 0.337 0.833 0.500 CB 0.944 6 residues pruned to eliminate duplicates Z: 9 8.321 1.708 0.770 0.385 0.875 0.375 O 1.257 9 residues pruned to eliminate duplicates Z: 9 18.401 2.274 0.682 0.714 1.000 0.625 CB 1.401 7 residues pruned to eliminate duplicates Z: 10 13.319 1.958 0.462 0.750 1.000 0.667 CB 1.242 10 residues pruned to eliminate duplicates Z: 8 16.783 2.324 0.564 0.525 1.000 0.286 CB 1.702 9 residues pruned to eliminate duplicates Z: 6 9.487 2.043 0.960 0.564 0.600 0.200 N 1.660 6 residues pruned to eliminate duplicates Z: 7 2.820 1.852 0.111 0.248 0.833 0.333 CB 0.897 Z: 10 14.619 2.151 0.499 0.623 0.889 0.556 CB 1.514 12 residues pruned to eliminate duplicates Z: 11 16.276 2.156 0.422 0.642 0.900 0.600 CB 1.633 11 residues pruned to eliminate duplicates Z: 10 22.173 1.869 0.983 0.774 1.000 0.778 CB 1.565 11 residues pruned to eliminate duplicates Z: 9 21.875 2.005 0.862 0.796 1.000 0.625 CB 1.599 9 residues pruned to eliminate duplicates Z: 11 11.543 2.162 0.175 0.602 0.900 0.700 CB 1.449 9 residues pruned to eliminate duplicates Z: 8 12.997 2.004 0.426 0.748 1.000 0.571 CB 1.377 8 residues pruned to eliminate duplicates Z: 11 12.392 2.060 0.436 0.552 0.900 0.500 CB 1.400 11 residues pruned to eliminate duplicates Z: 11 14.556 2.005 0.579 0.524 1.000 0.700 CB 1.421 12 residues pruned to eliminate duplicates Z: 8 12.046 1.890 0.308 0.840 1.000 0.714 CB 1.375 8 residues pruned to eliminate duplicates Z: 8 7.840 1.897 -0.092 0.852 1.000 0.714 CB 1.273 8 residues pruned to eliminate duplicates Z: 9 7.095 1.889 0.025 0.690 0.875 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 6 10.485 2.129 0.519 0.784 0.800 0.400 CB 1.412 6 residues pruned to eliminate duplicates Z: 9 7.469 1.892 0.282 0.625 0.750 0.375 N 1.290 9 residues pruned to eliminate duplicates Z: 9 8.303 1.839 0.245 0.732 0.875 0.625 N 1.189 9 residues pruned to eliminate duplicates Z: 12 7.197 2.043 0.188 0.448 0.727 0.273 N 1.297 6 residues pruned to eliminate duplicates Z: 17 17.693 1.768 0.836 0.696 0.875 0.625 CB 1.302 32 residues pruned to eliminate duplicates Z: 16 12.929 1.931 0.273 0.675 0.933 0.467 CB 1.238 15 residues pruned to eliminate duplicates Z: 10 17.271 2.012 0.543 0.747 1.000 0.556 CB 1.487 10 residues pruned to eliminate duplicates Z: 8 5.546 2.002 1.187 0.538 0.857 0.571 CB 0.538 8 residues pruned to eliminate duplicates Z: 19 9.003 1.851 0.367 0.529 0.722 0.389 CB 1.128 17 residues pruned to eliminate duplicates Z: 11 5.879 1.899 -0.137 0.732 1.000 0.600 CB 0.921 11 residues pruned to eliminate duplicates Z: 6 6.860 2.367 0.444 0.628 0.800 0.600 N 0.995 6 residues pruned to eliminate duplicates Z: 9 5.465 2.193 0.201 0.393 0.625 0.375 CB 1.315 9 residues pruned to eliminate duplicates Z: 6 6.615 2.383 -0.210 0.781 0.800 0.400 CB 1.534 6 residues pruned to eliminate duplicates Z: 15 9.136 1.917 0.211 0.499 0.714 0.429 CB 1.473 15 residues pruned to eliminate duplicates Z: 10 9.326 1.935 0.455 0.633 0.778 0.556 CB 1.253 10 residues pruned to eliminate duplicates Z: 12 8.951 1.926 0.550 0.494 0.727 0.636 N 1.250 12 residues pruned to eliminate duplicates Z: 12 7.812 1.883 0.560 0.517 0.727 0.364 N 1.084 12 residues pruned to eliminate duplicates Z: 12 15.085 2.152 0.253 0.486 1.000 0.545 CB 1.710 12 residues pruned to eliminate duplicates Z: 11 21.268 2.168 0.453 0.735 1.000 0.600 CB 1.729 11 residues pruned to eliminate duplicates Z: 10 18.634 2.113 0.533 0.683 0.889 0.778 CB 1.824 10 residues pruned to eliminate duplicates Z: 10 20.133 2.086 0.576 0.643 1.000 0.444 N 1.785 10 residues pruned to eliminate duplicates Z: 10 16.296 2.274 0.380 0.684 0.889 0.667 N 1.645 10 residues pruned to eliminate duplicates Z: 11 12.774 2.157 0.655 0.454 0.800 0.500 N 1.483 10 residues pruned to eliminate duplicates Z: 9 11.002 1.799 0.706 0.615 1.000 0.500 N 1.136 9 residues pruned to eliminate duplicates Z: 7 10.285 2.014 0.476 0.668 1.000 0.667 N 1.210 7 residues pruned to eliminate duplicates Z: 6 9.612 1.904 0.152 0.731 1.000 0.600 CB 1.593 7 residues pruned to eliminate duplicates Z: 7 6.430 1.758 0.275 0.703 0.833 0.667 CB 1.167 6 residues pruned to eliminate duplicates Z: 6 6.282 1.886 0.099 0.651 0.800 0.800 CB 1.472 6 residues pruned to eliminate duplicates Z: 10 5.805 1.624 0.128 0.452 0.889 0.444 N 1.248 10 residues pruned to eliminate duplicates Z: 8 6.481 1.818 0.012 0.482 0.857 0.429 O 1.583 8 residues pruned to eliminate duplicates Z: 6 6.155 1.595 0.761 0.442 1.000 0.800 CB 1.041 6 residues pruned to eliminate duplicates Z: 7 3.688 1.619 0.364 0.199 1.000 0.167 CA 0.975 7 residues pruned to eliminate duplicates Z: 10 9.180 1.930 0.440 0.269 0.889 0.444 CA 1.611 10 residues pruned to eliminate duplicates Z: 10 11.829 2.018 0.334 0.460 1.000 0.667 CB 1.526 10 residues pruned to eliminate duplicates Z: 13 8.743 1.847 0.477 0.312 0.917 0.583 CB 1.244 14 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 7 E: 12 F: 15 G: 8 H: 8 I: 12 J: 8 K: 16 L: 8 M: 11 N: 8 O: 20 P: 12 Q: 7 R: 13 CC for partial structure against native data = 10.97 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.519, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2968 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 545 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 15.371 2.123 0.748 0.585 1.000 0.667 CB 1.559 B: 12 8.876 2.028 0.286 0.450 0.818 0.545 CB 1.320 C: 9 17.027 2.194 0.400 0.802 1.000 0.750 CB 1.505 D: 9 10.551 2.177 0.407 0.471 0.750 0.750 CB 1.673 E: 7 4.178 1.577 0.239 0.402 1.000 0.500 CB 0.968 F: 8 13.919 2.200 0.397 0.453 1.000 0.857 CB 1.796 G: 10 10.398 1.607 0.643 0.814 0.889 0.667 CB 1.124 H: 10 4.347 1.855 0.503 0.431 0.889 0.667 CB 0.628 10 residues pruned to eliminate duplicates I: 11 16.204 2.025 0.421 0.783 0.900 0.800 N 1.542 11 residues pruned to eliminate duplicates J: 11 5.599 1.848 0.254 0.483 0.700 0.400 CB 1.110 K: 9 9.151 1.899 0.433 0.602 1.000 0.625 CB 1.079 9 residues pruned to eliminate duplicates L: 10 6.496 1.875 0.338 0.483 0.889 0.667 CB 0.987 10 residues pruned to eliminate duplicates M: 15 15.022 1.918 0.355 0.748 0.857 0.643 CB 1.444 8 residues pruned to eliminate duplicates N: 7 7.126 1.746 0.509 0.555 0.833 0.667 N 1.256 O: 12 6.561 1.824 0.496 0.352 0.636 0.364 CB 1.337 P: 8 13.654 1.777 0.921 0.795 0.857 0.714 O 1.362 Q: 10 7.335 1.675 0.611 0.688 0.778 0.556 CB 0.981 R: 6 2.778 1.504 0.833 0.296 1.000 0.400 CB 0.566 S: 7 5.061 1.795 0.216 0.387 0.833 0.333 N 1.280 T: 13 9.266 1.944 0.031 0.392 1.000 0.500 CB 1.495 13 residues pruned to eliminate duplicates U: 9 9.282 2.148 0.455 0.642 0.750 0.625 CB 1.227 V: 10 15.687 1.795 0.849 0.732 1.000 0.889 CB 1.279 10 residues pruned to eliminate duplicates W: 6 10.183 2.281 0.431 0.363 1.000 0.400 CA 1.617 X: 10 10.936 2.120 0.181 0.446 1.000 0.556 CB 1.539 20 residues pruned to eliminate duplicates Y: 11 16.757 1.784 0.821 0.800 0.900 0.800 N 1.395 11 residues pruned to eliminate duplicates Z: 7 5.846 1.828 0.134 0.526 1.000 0.500 CB 1.123 Z: 8 6.904 1.624 0.346 0.523 0.857 0.429 CA 1.362 7 residues pruned to eliminate duplicates Z: 10 15.613 2.074 0.463 0.637 1.000 0.667 CB 1.508 9 residues pruned to eliminate duplicates Z: 6 4.371 1.602 0.765 0.609 0.800 0.800 N 0.779 Z: 8 6.946 1.993 0.014 0.605 1.000 0.571 CB 1.176 9 residues pruned to eliminate duplicates Z: 6 10.516 2.181 0.840 0.657 0.800 0.400 CB 1.266 Z: 6 11.617 2.516 0.369 0.579 1.000 0.600 CB 1.398 Z: 6 5.440 1.608 0.687 0.422 0.800 0.600 O 1.217 Z: 8 3.143 1.516 0.517 0.366 0.857 0.714 CB 0.696 Z: 6 5.158 1.749 0.665 0.524 1.000 0.600 N 0.774 Z: 9 4.384 1.393 0.350 0.673 0.875 0.625 CB 0.803 Z: 6 10.121 1.948 0.328 0.623 1.000 0.600 CA 1.558 6 residues pruned to eliminate duplicates Z: 6 4.058 2.178 0.080 0.582 1.000 0.400 CB 0.713 Z: 13 5.137 1.738 0.278 0.510 0.750 0.500 N 0.881 Z: 9 7.978 2.035 0.178 0.620 0.875 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 10 5.652 1.416 0.608 0.256 1.000 0.556 N 1.094 Z: 8 2.872 1.591 -0.031 0.269 0.714 0.429 CB 1.282 Z: 12 20.394 1.860 0.829 0.747 1.000 0.727 CB 1.449 9 residues pruned to eliminate duplicates Z: 8 7.730 1.644 0.969 0.722 0.857 0.714 CB 0.862 8 residues pruned to eliminate duplicates Z: 11 5.687 1.642 0.519 0.396 0.700 0.400 CB 1.150 Z: 9 5.002 1.738 0.377 0.544 0.750 0.500 CB 0.944 Z: 13 9.820 1.721 0.382 0.449 0.917 0.500 CB 1.371 Z: 7 4.230 1.452 0.614 0.256 1.000 0.500 N 0.974 Z: 6 2.865 1.588 -0.142 0.654 0.800 0.800 CB 1.018 Z: 6 3.570 1.621 -0.228 0.577 1.000 0.800 CB 1.184 Z: 9 8.210 1.911 0.226 0.591 0.750 0.625 N 1.513 11 residues pruned to eliminate duplicates Z: 6 4.230 1.780 0.405 0.824 0.600 0.400 CB 0.952 Z: 14 15.220 1.810 0.552 0.755 0.923 0.462 CB 1.297 14 residues pruned to eliminate duplicates Z: 6 6.291 1.551 0.467 0.623 1.000 0.800 N 1.100 Z: 8 7.389 1.717 0.872 0.449 0.857 0.429 CB 1.068 Z: 6 7.931 1.590 0.482 0.725 1.000 0.800 CA 1.229 Z: 7 5.618 2.117 0.066 0.495 0.833 0.500 CB 1.225 7 residues pruned to eliminate duplicates Z: 8 10.365 2.153 0.429 0.559 0.857 0.857 CA 1.403 14 residues pruned to eliminate duplicates Z: 7 4.207 1.568 -0.054 0.831 1.000 1.000 CB 0.869 Z: 15 5.786 1.876 0.347 0.441 0.643 0.286 CB 1.012 7 residues pruned to eliminate duplicates Z: 11 4.098 1.788 0.437 0.181 0.700 0.200 CB 1.058 Z: 6 5.999 1.731 0.233 0.800 0.800 0.800 CB 1.209 Z: 6 7.026 1.986 0.188 0.499 1.000 0.200 N 1.332 Z: 7 2.305 1.496 0.344 0.638 0.667 0.500 CB 0.617 Z: 12 12.550 2.045 0.455 0.426 1.000 0.727 CB 1.373 11 residues pruned to eliminate duplicates Z: 6 2.257 1.392 0.454 0.408 0.600 0.200 CB 0.916 Z: 7 5.979 1.871 0.318 0.620 0.667 0.667 CB 1.326 8 residues pruned to eliminate duplicates 6 1.965 1.618 0.278 0.315 0.600 0.600 CB 0.869 ? Z: 6 3.113 1.563 0.175 0.289 0.800 0.600 CB 1.201 Z: 6 7.387 1.365 0.829 0.818 1.000 1.000 O 1.004 Z: 11 3.504 1.634 0.296 0.248 0.700 0.400 N 1.000 Z: 6 2.092 1.549 0.131 0.298 1.000 0.400 N 0.669 Z: 6 4.053 2.013 0.240 0.733 1.000 0.400 CB 0.589 Z: 7 4.687 1.528 0.949 0.356 0.667 0.333 CB 1.126 6 residues pruned to eliminate duplicates 6 1.184 1.860 -0.141 0.383 0.800 0.400 CB 0.469 ? Z: 9 4.299 1.762 0.057 0.416 0.875 0.500 N 1.018 9 residues pruned to eliminate duplicates Z: 6 2.217 1.437 0.450 0.296 0.800 0.400 CB 0.747 Z: 6 3.057 1.466 0.713 0.300 0.600 0.400 O 1.135 7 1.892 1.092 0.258 0.447 1.000 0.500 CB 0.594 ? Z: 6 4.326 1.840 0.914 0.409 0.600 0.600 CB 1.007 Z: 12 4.934 1.822 0.788 0.293 0.545 0.545 CB 1.056 Z: 6 3.553 1.496 0.256 0.817 0.600 0.600 N 1.071 Z: 9 7.402 1.991 0.612 0.604 0.875 0.625 CB 0.844 Z: 10 19.587 2.074 0.570 0.776 1.000 0.889 CB 1.571 10 residues pruned to eliminate duplicates Z: 8 3.600 1.709 0.185 0.307 0.714 0.429 O 1.165 Z: 11 7.876 1.804 0.360 0.398 0.800 0.400 CB 1.414 10 residues pruned to eliminate duplicates Z: 11 2.606 1.372 0.628 0.217 0.900 0.400 CB 0.572 Z: 7 7.354 1.580 0.366 0.756 1.000 0.833 CA 1.107 8 residues pruned to eliminate duplicates Z: 10 3.907 1.779 0.307 0.340 0.667 0.444 CB 1.000 Z: 12 5.716 1.777 0.276 0.404 0.818 0.364 CB 1.028 12 residues pruned to eliminate duplicates Z: 7 3.142 1.541 0.101 0.437 0.667 0.667 O 1.211 Z: 6 4.095 2.109 0.272 0.523 0.600 0.600 CB 1.112 7 residues pruned to eliminate duplicates Z: 10 5.183 1.582 0.550 0.312 0.778 0.556 N 1.116 Z: 7 4.318 1.851 0.359 0.307 0.667 0.500 N 1.301 Z: 7 3.046 1.644 0.548 0.292 0.500 0.500 CB 1.233 Z: 6 5.049 1.526 0.713 0.299 0.800 0.400 C 1.352 Z: 13 11.542 1.986 0.641 0.474 0.833 0.833 CB 1.260 13 residues pruned to eliminate duplicates Z: 14 9.193 1.879 0.172 0.454 0.923 0.462 CB 1.314 13 residues pruned to eliminate duplicates Z: 6 2.604 1.291 0.302 0.467 0.800 0.600 O 0.895 Z: 11 3.561 1.607 0.684 0.193 0.600 0.300 N 1.001 Z: 6 2.585 1.524 0.049 0.346 0.800 0.400 CB 1.069 Z: 7 4.745 1.757 0.439 0.334 0.667 0.500 CA 1.378 6 1.849 1.501 0.669 0.149 0.600 0.400 N 0.848 ? Z: 8 3.701 1.343 0.611 0.693 0.857 0.571 CB 0.632 Z: 8 3.485 1.699 0.385 0.302 0.857 0.286 CB 0.815 Z: 6 5.529 1.783 0.266 0.577 1.000 0.600 N 1.017 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.861 1.764 0.225 0.447 0.800 0.600 CB 1.055 5 residues pruned to eliminate duplicates Z: 7 6.108 1.682 0.134 0.611 0.833 0.500 CB 1.412 7 residues pruned to eliminate duplicates Z: 6 10.434 1.843 0.647 0.756 1.000 0.200 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 8.696 1.806 0.782 0.608 0.800 0.400 N 1.363 5 residues pruned to eliminate duplicates Z: 9 11.086 1.563 0.836 0.661 1.000 0.250 N 1.177 7 residues pruned to eliminate duplicates Z: 7 5.948 1.699 0.422 0.518 1.000 0.500 N 0.987 7 residues pruned to eliminate duplicates Z: 6 5.664 1.783 0.547 0.482 1.000 0.200 CB 0.935 6 residues pruned to eliminate duplicates Z: 13 5.145 1.953 0.057 0.422 0.750 0.500 CB 1.041 13 residues pruned to eliminate duplicates Z: 12 6.202 2.023 0.166 0.395 0.818 0.545 CB 1.083 12 residues pruned to eliminate duplicates Z: 15 8.056 1.925 0.154 0.397 0.929 0.571 CB 1.163 13 residues pruned to eliminate duplicates Z: 6 3.919 1.646 0.487 0.182 0.800 0.600 N 1.313 6 residues pruned to eliminate duplicates Z: 12 11.356 1.986 0.597 0.507 0.909 0.636 CB 1.179 12 residues pruned to eliminate duplicates Z: 14 8.706 1.842 0.050 0.494 1.000 0.385 CB 1.256 13 residues pruned to eliminate duplicates Z: 7 2.407 1.540 -0.014 0.306 1.000 0.333 CB 0.803 7 residues pruned to eliminate duplicates Z: 15 6.648 1.552 0.077 0.470 1.000 0.286 CB 1.096 12 residues pruned to eliminate duplicates Z: 6 5.551 2.131 0.306 0.318 0.800 0.800 CB 1.362 6 residues pruned to eliminate duplicates Z: 10 12.071 2.118 0.603 0.460 0.889 0.333 CB 1.389 10 residues pruned to eliminate duplicates Z: 6 20.703 2.487 1.015 0.400 1.000 0.600 CA 2.053 Z: 7 7.811 1.896 0.574 0.521 1.000 1.000 CA 1.046 7 residues pruned to eliminate duplicates Z: 12 11.913 2.083 0.568 0.532 0.818 0.818 CB 1.303 20 residues pruned to eliminate duplicates Z: 6 6.713 1.485 0.242 0.841 1.000 0.800 N 1.214 Z: 7 5.169 1.283 0.321 0.681 1.000 0.333 CB 1.054 5 residues pruned to eliminate duplicates Z: 7 5.877 1.375 0.457 0.799 1.000 0.833 CB 0.922 Z: 9 4.364 1.459 0.196 0.757 0.875 0.625 CB 0.804 Z: 7 3.418 1.360 0.289 0.693 0.833 0.833 CB 0.801 Z: 10 6.878 1.320 0.647 0.656 0.889 0.444 N 1.027 7 residues pruned to eliminate duplicates Z: 7 4.998 1.629 -0.195 0.779 1.000 0.667 O 1.217 8 residues pruned to eliminate duplicates Z: 8 4.246 1.677 0.295 0.553 0.857 0.571 N 0.818 8 residues pruned to eliminate duplicates Z: 16 9.142 1.726 0.641 0.366 0.933 0.467 CB 1.031 12 residues pruned to eliminate duplicates Z: 7 8.090 1.594 0.377 0.766 1.000 0.833 N 1.189 7 residues pruned to eliminate duplicates Z: 8 8.232 1.976 0.555 0.481 0.857 0.143 N 1.205 8 residues pruned to eliminate duplicates Z: 12 9.495 1.932 0.567 0.414 1.000 0.455 CB 1.035 11 residues pruned to eliminate duplicates Z: 8 19.880 2.239 0.723 0.653 1.000 0.286 CB 1.688 8 residues pruned to eliminate duplicates Z: 9 17.875 2.101 0.585 0.696 1.000 0.375 CB 1.586 8 residues pruned to eliminate duplicates Z: 9 14.412 1.959 0.489 0.700 1.000 0.500 N 1.456 9 residues pruned to eliminate duplicates Z: 7 5.883 2.074 0.501 0.375 0.667 0.167 CB 1.322 7 residues pruned to eliminate duplicates Z: 10 9.761 1.883 0.886 0.461 0.778 0.333 N 1.225 12 residues pruned to eliminate duplicates Z: 10 12.087 2.112 0.329 0.697 1.000 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 16.315 2.270 0.305 0.678 1.000 0.556 CB 1.559 10 residues pruned to eliminate duplicates Z: 12 10.731 2.068 0.279 0.504 1.000 0.727 CB 1.218 12 residues pruned to eliminate duplicates Z: 13 14.208 2.013 0.366 0.543 0.917 0.750 CB 1.559 13 residues pruned to eliminate duplicates Z: 12 6.895 2.158 0.114 0.513 0.818 0.545 CB 1.043 12 residues pruned to eliminate duplicates Z: 12 12.484 2.106 0.424 0.496 1.000 0.545 CB 1.260 10 residues pruned to eliminate duplicates Z: 10 20.597 2.111 0.498 0.780 1.000 0.667 CB 1.697 14 residues pruned to eliminate duplicates Z: 10 20.769 2.107 0.731 0.765 1.000 0.667 CB 1.501 11 residues pruned to eliminate duplicates Z: 10 22.622 1.989 0.810 0.787 1.000 0.667 CB 1.627 9 residues pruned to eliminate duplicates Z: 10 18.230 2.143 0.805 0.686 0.889 0.778 CB 1.490 10 residues pruned to eliminate duplicates Z: 6 2.993 1.724 0.017 0.292 0.800 0.600 O 1.205 Z: 8 8.149 1.987 0.029 0.799 1.000 0.143 O 1.159 5 residues pruned to eliminate duplicates Z: 8 8.204 1.952 0.107 0.873 0.857 0.571 CB 1.219 8 residues pruned to eliminate duplicates Z: 9 11.339 1.906 0.250 0.751 1.000 0.250 CB 1.346 9 residues pruned to eliminate duplicates Z: 11 10.670 1.784 0.344 0.711 0.900 0.400 O 1.291 8 residues pruned to eliminate duplicates Z: 8 8.761 1.900 0.351 0.866 0.857 0.286 O 1.102 8 residues pruned to eliminate duplicates Z: 6 3.949 2.023 0.372 0.306 0.600 0.200 CB 1.315 Z: 10 7.233 1.657 0.765 0.511 0.778 0.222 N 1.048 14 residues pruned to eliminate duplicates Z: 13 8.166 1.811 0.442 0.592 0.917 0.333 CB 0.902 13 residues pruned to eliminate duplicates Z: 16 15.238 1.916 0.397 0.734 0.800 0.533 N 1.489 17 residues pruned to eliminate duplicates Z: 12 10.155 1.713 0.746 0.667 0.636 0.455 O 1.379 12 residues pruned to eliminate duplicates Z: 14 17.960 2.035 0.686 0.631 0.923 0.538 N 1.391 14 residues pruned to eliminate duplicates Z: 12 15.030 2.097 0.624 0.592 0.909 0.364 N 1.340 12 residues pruned to eliminate duplicates Z: 10 12.358 1.903 0.893 0.564 0.778 0.444 CB 1.382 10 residues pruned to eliminate duplicates Z: 12 19.197 2.180 0.874 0.611 0.909 0.636 N 1.403 12 residues pruned to eliminate duplicates Z: 14 14.626 2.047 0.724 0.532 0.769 0.462 CB 1.448 22 residues pruned to eliminate duplicates Z: 10 11.371 2.045 0.514 0.672 0.778 0.333 CB 1.342 10 residues pruned to eliminate duplicates Z: 15 7.779 1.918 0.458 0.381 0.643 0.286 CB 1.312 15 residues pruned to eliminate duplicates Z: 8 5.166 1.984 0.083 0.481 0.714 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 9 9.832 1.929 0.459 0.644 0.875 0.375 N 1.233 9 residues pruned to eliminate duplicates Z: 9 14.129 1.979 0.418 0.576 1.000 0.375 CB 1.656 10 residues pruned to eliminate duplicates Z: 13 12.659 1.907 0.529 0.751 0.833 0.667 CB 1.202 13 residues pruned to eliminate duplicates Z: 11 11.103 1.820 0.615 0.722 0.800 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 11 14.112 2.156 0.280 0.515 0.900 0.500 CB 1.771 43 residues pruned to eliminate duplicates Z: 9 13.689 2.158 0.210 0.595 1.000 0.625 CB 1.693 12 residues pruned to eliminate duplicates Z: 9 17.158 2.129 0.281 0.671 1.000 0.750 CA 1.899 8 residues pruned to eliminate duplicates Z: 8 13.625 2.081 0.206 0.712 1.000 0.571 O 1.693 8 residues pruned to eliminate duplicates Z: 10 17.639 2.240 0.611 0.535 0.889 0.556 CB 1.771 10 residues pruned to eliminate duplicates Z: 11 11.291 2.114 0.464 0.515 0.800 0.500 N 1.420 11 residues pruned to eliminate duplicates Z: 9 13.211 2.222 0.663 0.393 0.875 0.500 CB 1.616 9 residues pruned to eliminate duplicates Z: 11 11.589 2.145 0.435 0.414 0.800 0.600 N 1.628 11 residues pruned to eliminate duplicates Z: 9 8.191 2.098 0.373 0.279 0.875 0.500 N 1.476 9 residues pruned to eliminate duplicates Z: 10 8.828 2.130 0.370 0.340 0.889 0.444 CB 1.351 10 residues pruned to eliminate duplicates Z: 8 8.096 1.549 0.530 0.593 1.000 0.714 CA 1.182 Z: 6 8.801 1.764 0.473 0.856 1.000 1.000 CA 1.117 7 residues pruned to eliminate duplicates Z: 7 4.970 1.644 -0.003 0.741 1.000 0.833 CB 0.997 7 residues pruned to eliminate duplicates Z: 12 10.405 1.850 0.426 0.321 1.000 0.364 N 1.448 9 residues pruned to eliminate duplicates Z: 6 7.328 1.758 0.541 0.343 1.000 0.600 CA 1.435 6 residues pruned to eliminate duplicates Z: 11 8.271 1.898 0.301 0.350 0.900 0.500 CB 1.384 11 residues pruned to eliminate duplicates Z: 7 7.463 1.667 0.640 0.513 0.833 0.500 N 1.320 7 residues pruned to eliminate duplicates Z: 12 5.965 1.686 0.395 0.363 0.636 0.545 O 1.392 12 residues pruned to eliminate duplicates Z: 10 9.148 1.893 0.356 0.528 0.778 0.556 CB 1.486 9 residues pruned to eliminate duplicates 196 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 7 D: 8 E: 7 F: 9 G: 11 H: 10 I: 10 J: 19 K: 11 L: 11 M: 12 N: 10 O: 7 P: 13 Q: 33 CC for partial structure against native data = 10.72 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.520, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.624, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2943 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 549 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.426 1.916 0.552 0.785 0.889 0.778 O 1.416 B: 6 7.488 2.277 0.224 0.657 0.800 0.600 CB 1.299 C: 6 2.159 2.267 0.120 0.298 0.600 0.600 CB 0.794 D: 8 10.182 2.056 0.788 0.510 0.857 0.571 CB 1.210 6 residues pruned to eliminate duplicates E: 8 9.147 1.924 0.363 0.597 1.000 0.571 CB 1.202 F: 7 9.024 1.760 0.257 0.792 1.000 0.667 O 1.289 G: 10 10.001 1.696 0.536 0.664 1.000 0.444 CB 1.099 9 residues pruned to eliminate duplicates H: 11 16.202 1.884 0.912 0.720 1.000 0.500 N 1.166 I: 11 9.704 1.891 0.343 0.429 1.000 0.500 CB 1.300 J: 9 3.833 1.875 0.231 0.415 0.750 0.500 CB 0.855 K: 8 3.856 1.643 0.410 0.233 0.714 0.429 N 1.202 L: 6 9.811 2.127 0.492 0.635 0.800 0.600 CB 1.522 M: 7 6.473 1.743 -0.152 0.845 1.000 0.833 O 1.329 N: 11 10.819 1.929 0.188 0.789 0.900 0.800 CB 1.286 11 residues pruned to eliminate duplicates O: 10 11.741 1.628 0.666 0.825 0.889 0.778 N 1.225 P: 8 8.548 1.995 0.410 0.528 0.714 0.429 CB 1.564 Q: 6 6.292 1.849 1.278 0.704 0.800 0.600 CB 0.694 R: 9 4.072 1.797 0.091 0.494 0.750 0.500 CB 0.985 S: 6 3.897 1.875 -0.057 0.686 0.600 0.600 O 1.385 6 residues pruned to eliminate duplicates T: 6 7.744 1.737 0.296 0.857 1.000 0.800 CB 1.134 6 residues pruned to eliminate duplicates U: 13 15.680 1.896 0.371 0.797 0.917 0.583 CB 1.465 23 residues pruned to eliminate duplicates V: 9 5.412 1.806 0.097 0.293 0.875 0.500 CB 1.390 W: 6 10.584 2.131 0.103 0.707 1.000 0.600 CB 1.667 5 residues pruned to eliminate duplicates X: 11 11.995 1.893 0.562 0.700 0.800 0.600 CB 1.336 Y: 6 7.233 1.690 0.728 0.694 0.800 0.800 O 1.160 Z: 6 10.213 2.041 0.112 0.812 1.000 0.800 C 1.534 6 residues pruned to eliminate duplicates Z: 8 3.194 1.792 0.390 0.399 0.714 0.571 N 0.755 8 residues pruned to eliminate duplicates Z: 6 5.651 1.640 0.570 0.507 0.800 0.600 CB 1.219 Z: 9 8.819 1.924 0.230 0.529 1.000 0.750 CB 1.281 7 residues pruned to eliminate duplicates Z: 7 3.110 1.280 0.770 0.374 0.833 0.333 CB 0.770 Z: 15 5.952 1.842 0.415 0.340 0.643 0.357 CB 1.130 Z: 11 8.132 1.886 0.187 0.596 0.700 0.300 N 1.497 11 residues pruned to eliminate duplicates Z: 10 6.942 1.874 0.130 0.462 0.889 0.556 CB 1.278 10 residues pruned to eliminate duplicates 6 1.347 1.763 0.543 0.815 1.000 0.800 CB 0.168 ? Z: 7 3.871 1.647 0.011 0.583 0.833 0.833 CB 1.050 Z: 12 7.755 1.675 0.223 0.721 0.909 0.818 CB 1.029 7 residues pruned to eliminate duplicates Z: 13 19.345 1.872 0.570 0.820 1.000 0.750 CB 1.440 11 residues pruned to eliminate duplicates Z: 6 4.650 1.584 0.360 0.644 0.800 0.600 CB 1.055 5 residues pruned to eliminate duplicates Z: 6 3.552 1.785 -0.032 0.486 1.000 0.800 CB 0.933 Z: 7 16.600 2.188 0.849 0.856 0.833 0.500 CB 1.482 9 residues pruned to eliminate duplicates Z: 6 5.261 1.776 0.559 0.671 0.800 0.800 CB 0.907 Z: 9 5.971 1.517 0.419 0.546 1.000 0.625 CB 0.938 Z: 7 10.089 1.900 0.375 0.797 1.000 0.500 CB 1.216 Z: 8 6.520 1.931 0.021 0.801 1.000 0.714 CB 0.960 Z: 6 7.590 1.780 0.082 0.804 1.000 0.600 CB 1.351 Z: 7 3.646 1.921 0.188 0.364 0.667 0.500 CB 1.133 5 residues pruned to eliminate duplicates Z: 7 6.609 1.590 0.596 0.707 1.000 0.500 CB 0.881 Z: 11 4.885 1.683 0.463 0.405 0.800 0.300 CB 0.866 Z: 9 9.807 1.781 0.590 0.475 0.875 0.375 N 1.436 Z: 6 4.490 1.546 -0.042 0.818 1.000 0.600 O 1.029 6 residues pruned to eliminate duplicates Z: 10 9.192 1.784 0.346 0.835 0.778 0.556 O 1.228 9 residues pruned to eliminate duplicates Z: 8 8.978 1.935 0.487 0.605 1.000 0.714 CB 1.068 Z: 6 7.471 2.092 0.360 0.625 0.800 0.400 CB 1.305 Z: 7 9.213 1.884 0.404 0.765 0.833 0.667 CB 1.349 7 residues pruned to eliminate duplicates Z: 14 5.758 1.593 0.504 0.330 0.769 0.615 CB 1.044 11 residues pruned to eliminate duplicates Z: 10 7.006 1.957 0.451 0.313 0.667 0.444 CB 1.517 10 residues pruned to eliminate duplicates Z: 6 3.710 1.592 0.342 0.297 0.800 0.400 CA 1.219 Z: 6 3.551 1.970 0.038 0.440 1.000 0.400 CB 0.826 Z: 8 4.905 2.170 -0.093 0.403 0.857 0.714 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 15.066 2.060 0.634 0.815 0.833 0.667 N 1.667 7 residues pruned to eliminate duplicates Z: 7 5.559 1.829 0.553 0.403 0.667 0.333 O 1.326 7 residues pruned to eliminate duplicates Z: 9 8.682 1.871 0.579 0.683 0.750 0.500 CB 1.171 Z: 14 14.963 1.799 0.557 0.760 0.846 0.538 N 1.389 13 residues pruned to eliminate duplicates Z: 11 4.423 1.668 0.594 0.172 0.600 0.200 C 1.305 Z: 6 2.628 1.183 -0.068 0.687 1.000 0.800 CB 0.897 Z: 6 4.668 1.576 0.518 0.459 0.800 0.800 N 1.137 Z: 6 6.564 1.853 0.321 0.698 1.000 0.800 CB 1.002 3 residues pruned to eliminate duplicates Z: 6 2.309 1.468 0.161 0.465 0.600 0.400 CB 1.047 Z: 9 5.705 1.695 0.299 0.729 0.625 0.125 CB 1.193 7 residues pruned to eliminate duplicates Z: 7 2.661 1.906 -0.177 0.553 0.667 0.500 CB 0.987 7 residues pruned to eliminate duplicates Z: 8 2.835 1.481 0.112 0.256 0.857 0.429 CB 1.004 Z: 6 5.421 1.580 0.526 0.555 0.800 0.400 O 1.192 Z: 6 11.326 1.753 0.614 0.844 1.000 0.800 CB 1.332 8 residues pruned to eliminate duplicates Z: 11 18.185 2.023 0.557 0.814 1.000 0.700 CB 1.389 11 residues pruned to eliminate duplicates 6 1.927 1.482 0.075 0.299 0.600 0.400 N 1.128 ? Z: 6 8.307 1.242 1.584 0.803 1.000 0.600 CB 0.888 Z: 6 3.306 1.332 0.679 0.608 0.800 0.600 CB 0.746 Z: 9 6.897 1.855 0.317 0.364 0.875 0.625 N 1.320 9 residues pruned to eliminate duplicates 6 0.972 1.432 0.650 0.284 0.600 0.400 CB 0.391 ? 8 1.838 1.504 -0.056 0.195 0.571 0.286 N 1.232 ? Z: 7 4.572 1.345 0.757 0.364 0.833 0.500 O 1.097 Z: 6 4.339 1.372 0.639 0.417 1.000 0.400 CB 0.941 7 0.889 1.462 0.416 0.302 0.833 0.333 CB 0.263 ? Z: 11 7.817 1.696 0.379 0.470 0.900 0.400 O 1.211 11 residues pruned to eliminate duplicates Z: 6 4.779 1.529 0.799 0.757 0.800 0.600 CB 0.772 Z: 7 7.995 1.875 0.349 0.639 1.000 0.667 CB 1.133 9 residues pruned to eliminate duplicates Z: 6 3.584 1.521 0.661 0.437 0.800 0.400 CB 0.846 Z: 9 4.909 1.902 -0.081 0.443 0.750 0.500 CB 1.405 Z: 6 5.441 1.298 0.932 0.658 0.800 0.600 CB 1.047 Z: 7 3.272 1.418 0.238 0.502 1.000 0.333 CB 0.759 Z: 6 7.137 1.732 0.177 0.713 1.000 0.600 O 1.291 6 residues pruned to eliminate duplicates 6 1.482 1.271 0.249 0.250 0.800 0.600 CB 0.695 ? 6 0.305 1.370 -0.224 0.347 0.600 0.600 CB 0.252 ? Z: 9 5.956 1.704 0.547 0.518 0.750 0.625 CB 1.046 Z: 8 6.098 1.776 0.588 0.470 0.857 0.571 CB 0.983 7 residues pruned to eliminate duplicates Z: 8 2.292 1.665 0.343 0.310 0.571 0.286 CB 0.837 Z: 9 5.703 1.326 0.584 0.479 1.000 0.500 CB 0.980 Z: 8 3.421 1.481 0.604 0.499 0.857 0.286 CB 0.636 Z: 6 2.010 1.287 0.260 0.491 0.600 0.600 O 0.933 Z: 6 2.671 1.577 0.299 0.260 0.800 0.400 CB 0.960 Z: 6 4.514 1.355 0.699 0.415 1.000 0.600 N 0.958 Z: 6 5.765 1.490 0.298 0.787 1.000 1.000 CB 1.036 Z: 9 5.922 1.654 0.683 0.505 0.875 0.625 CB 0.855 Z: 9 5.476 1.809 0.311 0.560 0.750 0.500 N 1.027 14 residues pruned to eliminate duplicates 6 1.247 1.170 0.327 0.300 0.600 0.400 N 0.748 ? Z: 6 4.378 1.507 0.148 0.465 1.000 0.400 CB 1.172 Z: 6 2.143 1.313 0.455 0.350 1.000 0.400 CB 0.590 Z: 8 6.046 1.720 0.343 0.442 0.857 0.429 CB 1.225 8 residues pruned to eliminate duplicates Z: 9 2.675 1.336 0.383 0.337 0.750 0.500 N 0.816 Z: 9 2.317 1.473 0.082 0.236 0.750 0.250 CB 0.932 Z: 6 7.911 1.731 0.097 0.798 1.000 1.000 CB 1.435 6 residues pruned to eliminate duplicates Z: 8 11.435 1.823 1.001 0.571 0.857 0.286 C 1.291 Z: 6 2.279 1.496 -0.299 0.463 1.000 0.600 CB 1.009 Z: 15 6.901 1.642 0.610 0.307 0.714 0.214 CB 1.210 Z: 6 2.758 1.171 0.149 0.478 1.000 0.800 O 0.938 Z: 15 4.200 1.658 0.265 0.157 0.643 0.357 CB 1.267 15 residues pruned to eliminate duplicates Z: 6 4.097 1.540 0.157 0.302 1.000 0.600 O 1.281 Z: 6 2.411 1.211 0.450 0.373 0.800 0.600 N 0.880 Using tripeptides from previous cycle as seeds Z: 10 3.862 1.578 0.047 0.236 0.889 0.222 CB 1.191 Z: 7 2.927 1.491 0.080 0.265 0.833 0.333 N 1.165 7 residues pruned to eliminate duplicates Z: 6 4.911 1.834 -0.023 0.671 0.800 0.600 N 1.309 Z: 7 5.251 1.340 0.755 0.409 1.000 0.333 N 1.004 Z: 8 6.121 1.640 0.525 0.465 0.714 0.286 O 1.342 8 residues pruned to eliminate duplicates Z: 7 6.965 1.445 0.761 0.707 0.833 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 8 4.818 1.740 0.281 0.331 0.714 0.429 CA 1.377 8 residues pruned to eliminate duplicates Z: 9 5.946 1.667 0.550 0.349 0.750 0.250 CB 1.277 9 residues pruned to eliminate duplicates Z: 8 6.367 1.811 0.566 0.459 0.714 0.286 N 1.238 8 residues pruned to eliminate duplicates Z: 6 8.991 2.208 0.577 0.560 0.800 0.400 N 1.361 6 residues pruned to eliminate duplicates Z: 7 8.377 1.957 0.589 0.642 0.833 0.333 N 1.155 7 residues pruned to eliminate duplicates Z: 7 7.234 2.103 0.627 0.484 0.667 0.333 N 1.316 7 residues pruned to eliminate duplicates Z: 8 9.226 1.884 0.806 0.448 0.857 0.286 CB 1.261 8 residues pruned to eliminate duplicates Z: 8 14.981 1.970 0.865 0.671 1.000 0.286 CB 1.316 9 residues pruned to eliminate duplicates Z: 8 9.777 1.818 0.864 0.585 0.714 0.286 N 1.407 8 residues pruned to eliminate duplicates Z: 9 6.853 1.996 0.428 0.477 1.000 0.750 CB 0.870 8 residues pruned to eliminate duplicates Z: 6 7.173 1.993 0.454 0.444 1.000 0.800 CB 1.172 Z: 6 9.212 1.817 0.954 0.633 1.000 0.600 CB 1.024 4 residues pruned to eliminate duplicates Z: 7 4.864 1.412 0.454 0.645 0.833 0.167 O 1.014 Z: 6 2.953 1.274 0.574 0.531 0.800 0.400 CA 0.798 6 residues pruned to eliminate duplicates Z: 7 4.888 1.386 0.545 0.553 0.833 0.500 CB 1.062 6 residues pruned to eliminate duplicates Z: 7 8.421 1.608 0.905 0.521 0.833 0.333 CB 1.319 6 residues pruned to eliminate duplicates Z: 6 2.430 1.396 0.913 0.679 0.800 0.600 N 0.432 6 residues pruned to eliminate duplicates Z: 9 4.770 1.421 0.561 0.369 0.875 0.375 O 0.999 9 residues pruned to eliminate duplicates Z: 12 3.519 1.715 0.304 0.297 0.818 0.091 CB 0.728 Z: 7 3.961 1.735 0.528 0.549 0.667 0.333 N 0.872 13 residues pruned to eliminate duplicates Z: 9 7.514 1.535 0.406 0.678 1.000 0.375 N 1.045 8 residues pruned to eliminate duplicates Z: 7 5.073 1.678 0.293 0.679 0.833 0.833 CB 0.972 7 residues pruned to eliminate duplicates Z: 12 6.021 1.838 0.208 0.494 0.818 0.455 CB 1.005 Z: 10 6.693 1.622 0.430 0.392 0.889 0.333 N 1.212 28 residues pruned to eliminate duplicates Z: 7 11.332 2.052 0.646 0.758 1.000 0.667 CB 1.089 10 residues pruned to eliminate duplicates Z: 9 21.468 2.364 0.923 0.690 1.000 0.375 CB 1.403 12 residues pruned to eliminate duplicates Z: 11 20.329 2.130 0.870 0.761 1.000 0.400 CB 1.279 11 residues pruned to eliminate duplicates Z: 12 17.578 1.982 1.040 0.634 0.909 0.455 CB 1.272 12 residues pruned to eliminate duplicates Z: 8 10.962 2.242 0.435 0.734 0.714 0.571 CB 1.462 8 residues pruned to eliminate duplicates Z: 7 8.940 2.177 0.749 0.519 0.833 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 8 13.217 2.070 0.814 0.581 0.857 0.429 CB 1.436 7 residues pruned to eliminate duplicates Z: 6 9.114 1.990 1.019 0.422 0.800 0.400 CB 1.375 6 residues pruned to eliminate duplicates Z: 7 3.115 1.853 0.883 0.146 0.500 0.000 CB 1.128 Z: 9 12.415 1.932 0.671 0.685 0.750 0.625 CA 1.530 9 residues pruned to eliminate duplicates Z: 9 5.845 1.998 0.462 0.326 0.750 0.250 CB 1.143 8 residues pruned to eliminate duplicates Z: 10 17.954 2.012 0.732 0.630 1.000 0.444 CB 1.520 9 residues pruned to eliminate duplicates Z: 8 13.872 2.098 0.859 0.753 0.714 0.571 N 1.502 8 residues pruned to eliminate duplicates Z: 11 13.062 2.030 0.582 0.593 0.900 0.800 CB 1.308 11 residues pruned to eliminate duplicates Z: 11 14.853 2.039 0.500 0.660 0.900 0.400 N 1.471 10 residues pruned to eliminate duplicates Z: 11 20.114 2.008 0.806 0.701 0.900 0.600 CB 1.623 12 residues pruned to eliminate duplicates Z: 9 15.049 2.092 0.872 0.655 0.750 0.500 CB 1.569 9 residues pruned to eliminate duplicates Z: 10 17.403 2.152 0.638 0.664 1.000 0.556 N 1.414 11 residues pruned to eliminate duplicates Z: 13 8.326 1.649 0.085 0.749 0.917 0.417 O 1.174 10 residues pruned to eliminate duplicates Z: 6 3.944 1.677 -0.002 0.473 0.800 0.200 CA 1.354 6 residues pruned to eliminate duplicates Z: 10 11.074 1.922 0.155 0.819 0.889 0.444 O 1.419 11 residues pruned to eliminate duplicates Z: 9 8.949 1.862 0.192 0.867 0.875 0.625 O 1.192 8 residues pruned to eliminate duplicates Z: 7 5.193 1.801 0.222 0.817 0.833 0.667 O 0.878 7 residues pruned to eliminate duplicates Z: 7 6.537 1.899 0.242 0.645 0.833 0.333 O 1.186 7 residues pruned to eliminate duplicates Z: 8 5.818 1.742 0.316 0.394 0.857 0.429 CB 1.253 8 residues pruned to eliminate duplicates Z: 12 9.975 1.751 0.449 0.698 0.818 0.455 CB 1.209 11 residues pruned to eliminate duplicates Z: 9 9.436 1.662 0.427 0.746 1.000 0.625 O 1.129 9 residues pruned to eliminate duplicates Z: 11 13.347 2.104 0.452 0.496 0.900 0.300 CB 1.540 7 residues pruned to eliminate duplicates Z: 10 17.066 2.200 0.309 0.672 1.000 0.778 CB 1.685 11 residues pruned to eliminate duplicates Z: 12 16.768 1.906 0.621 0.716 1.000 0.818 CB 1.346 10 residues pruned to eliminate duplicates Z: 9 10.865 2.232 0.153 0.549 0.875 0.375 CB 1.625 9 residues pruned to eliminate duplicates Z: 10 7.225 1.715 0.295 0.393 0.889 0.556 CA 1.366 10 residues pruned to eliminate duplicates Z: 8 10.226 1.611 0.604 0.640 1.000 0.571 CB 1.312 6 residues pruned to eliminate duplicates Z: 7 9.927 1.538 0.609 0.777 1.000 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 8 7.094 1.547 0.212 0.745 1.000 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 7 6.446 1.768 0.254 0.636 0.667 0.667 CB 1.568 7 residues pruned to eliminate duplicates Z: 7 10.063 1.833 0.525 0.762 0.833 0.833 CB 1.398 8 residues pruned to eliminate duplicates Z: 6 7.745 1.834 0.454 0.404 1.000 0.400 CB 1.438 6 residues pruned to eliminate duplicates Z: 11 9.569 1.864 0.374 0.381 0.900 0.500 CB 1.491 10 residues pruned to eliminate duplicates Z: 7 3.887 1.547 -0.044 0.565 1.000 0.667 CB 1.008 7 residues pruned to eliminate duplicates Z: 10 8.222 1.896 0.302 0.505 0.778 0.444 CB 1.421 10 residues pruned to eliminate duplicates Z: 12 7.635 1.816 0.465 0.380 0.818 0.545 CB 1.201 13 residues pruned to eliminate duplicates Z: 7 4.933 1.727 0.390 0.216 0.833 0.333 CB 1.406 7 residues pruned to eliminate duplicates Z: 12 9.274 1.887 0.160 0.489 1.000 0.455 CB 1.292 11 residues pruned to eliminate duplicates Z: 15 12.256 1.964 0.310 0.665 0.786 0.571 CB 1.392 30 residues pruned to eliminate duplicates Z: 10 8.225 2.118 0.557 0.476 0.667 0.222 N 1.278 Z: 11 11.500 1.663 0.659 0.676 0.900 0.700 N 1.246 19 residues pruned to eliminate duplicates Z: 14 14.629 1.751 0.870 0.852 0.846 0.692 CB 1.084 14 residues pruned to eliminate duplicates Z: 12 15.150 2.103 0.215 0.675 1.000 0.455 N 1.522 12 residues pruned to eliminate duplicates Z: 18 14.976 1.966 0.460 0.651 0.824 0.529 CB 1.335 14 residues pruned to eliminate duplicates Z: 13 13.649 1.970 0.367 0.727 0.750 0.750 CB 1.589 13 residues pruned to eliminate duplicates Z: 14 7.881 1.981 0.322 0.289 0.769 0.231 N 1.376 14 residues pruned to eliminate duplicates Z: 9 7.785 2.203 0.464 0.432 0.625 0.500 CB 1.465 9 residues pruned to eliminate duplicates Z: 7 6.683 2.443 0.408 0.463 0.500 0.500 N 1.648 7 residues pruned to eliminate duplicates Z: 8 15.434 2.409 0.636 0.524 0.857 0.429 CB 1.686 8 residues pruned to eliminate duplicates Z: 10 15.547 2.159 0.640 0.529 0.889 0.333 N 1.601 10 residues pruned to eliminate duplicates Z: 13 17.341 1.932 0.444 0.737 1.000 0.417 CA 1.451 13 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 6 F: 6 G: 6 H: 8 I: 10 J: 8 K: 9 L: 16 M: 11 N: 10 O: 14 P: 12 Q: 7 R: 13 S: 12 T: 20 CC for partial structure against native data = 10.88 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.521, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2965 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 547 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.081 2.191 0.449 0.401 0.800 0.600 CB 1.774 B: 13 13.672 1.903 0.213 0.804 0.917 0.667 CB 1.431 C: 12 10.172 1.833 0.542 0.738 0.909 0.727 CB 0.965 D: 6 7.726 1.981 0.386 0.440 1.000 0.400 CB 1.339 E: 6 2.334 1.611 0.442 0.735 0.800 0.400 CB 0.455 F: 6 9.600 2.317 0.209 0.743 1.000 0.400 CB 1.233 G: 8 8.770 2.073 0.436 0.567 1.000 0.571 CB 1.043 H: 6 6.031 1.887 -0.102 0.459 1.000 0.400 CB 1.660 I: 13 9.294 1.829 0.309 0.526 0.917 0.500 CB 1.191 J: 13 19.764 1.961 0.663 0.813 1.000 0.750 CB 1.332 13 residues pruned to eliminate duplicates K: 6 4.095 1.894 0.796 0.818 0.800 0.600 CB 0.511 6 residues pruned to eliminate duplicates L: 12 9.502 1.902 0.429 0.577 0.818 0.545 CB 1.196 12 residues pruned to eliminate duplicates M: 9 13.281 2.146 0.269 0.752 1.000 0.875 CB 1.378 N: 9 8.880 1.788 0.316 0.566 1.000 0.500 N 1.251 O: 10 11.559 2.295 0.491 0.521 0.778 0.444 CB 1.418 10 residues pruned to eliminate duplicates P: 9 3.487 1.776 0.327 0.474 0.750 0.750 CB 0.716 Q: 10 11.707 2.042 0.512 0.682 0.778 0.556 CB 1.375 10 residues pruned to eliminate duplicates R: 8 17.247 2.222 0.151 0.851 1.000 0.571 CA 1.887 8 residues pruned to eliminate duplicates S: 11 11.455 2.031 -0.067 0.761 1.000 0.800 CB 1.516 11 residues pruned to eliminate duplicates T: 7 10.667 1.986 0.024 0.818 1.000 0.833 N 1.624 U: 6 3.657 1.404 0.632 0.370 1.000 0.600 N 0.821 V: 11 14.636 1.956 0.499 0.684 0.900 0.600 CB 1.482 10 residues pruned to eliminate duplicates W: 6 5.841 1.438 0.863 0.319 1.000 0.600 O 1.190 X: 8 15.354 2.384 0.195 0.751 1.000 0.857 CB 1.629 8 residues pruned to eliminate duplicates Y: 7 2.770 1.852 0.203 0.246 0.667 0.500 CB 1.021 Z: 8 6.940 1.860 0.545 0.674 1.000 0.571 CB 0.777 8 residues pruned to eliminate duplicates Z: 8 5.140 1.471 0.246 0.652 0.857 0.571 CB 1.073 Z: 6 5.202 2.120 0.096 0.666 0.600 0.600 O 1.432 6 residues pruned to eliminate duplicates Z: 9 5.143 1.623 0.556 0.382 0.750 0.500 N 1.089 Z: 11 12.385 2.032 0.798 0.397 0.900 0.400 CB 1.327 8 residues pruned to eliminate duplicates Z: 6 2.975 1.720 0.548 0.378 0.600 0.400 CB 0.949 6 1.215 1.369 0.026 0.293 0.600 0.600 CB 0.813 ? Z: 11 4.419 1.615 0.579 0.368 0.700 0.400 CB 0.902 8 residues pruned to eliminate duplicates Z: 11 7.299 1.820 0.357 0.418 0.800 0.500 CB 1.273 11 residues pruned to eliminate duplicates Z: 10 4.856 1.411 0.425 0.339 0.889 0.444 CB 1.079 Z: 6 5.669 1.757 0.499 0.417 1.000 0.400 CB 1.050 Z: 7 14.557 2.050 0.482 0.658 1.000 0.667 CA 1.690 9 residues pruned to eliminate duplicates Z: 9 13.352 2.295 0.026 0.804 1.000 0.750 N 1.538 9 residues pruned to eliminate duplicates 6 1.804 1.947 0.477 0.177 0.600 0.400 CB 0.690 ? Z: 6 2.143 1.476 0.580 0.307 0.600 0.600 N 0.848 Z: 8 2.742 1.326 0.091 0.418 0.857 0.429 N 0.911 Z: 8 3.974 1.690 0.013 0.324 0.857 0.429 CB 1.242 8 residues pruned to eliminate duplicates Z: 7 6.031 1.597 0.638 0.552 0.833 0.500 CB 1.074 Z: 6 7.693 1.638 0.986 0.581 0.800 0.600 CA 1.222 Z: 9 11.473 2.047 0.435 0.732 0.875 0.500 CB 1.281 Z: 7 6.208 1.610 0.415 0.620 0.833 0.833 N 1.192 Z: 6 2.141 1.379 0.579 0.549 0.800 0.400 CB 0.523 Z: 8 5.075 1.406 0.672 0.775 1.000 0.714 CB 0.640 Z: 14 13.510 1.713 0.620 0.730 0.923 0.385 CB 1.190 14 residues pruned to eliminate duplicates Z: 8 10.101 1.865 0.279 0.760 0.857 0.857 N 1.482 7 residues pruned to eliminate duplicates Z: 6 4.625 1.401 1.037 0.545 0.600 0.600 N 1.157 7 1.394 1.572 0.156 0.369 0.333 0.167 O 1.081 ? Z: 9 3.932 1.635 0.520 0.288 0.625 0.375 CB 1.136 Z: 7 3.601 1.745 0.184 0.363 0.667 0.500 CB 1.236 Z: 8 3.184 1.669 0.443 0.363 0.857 0.286 CB 0.675 Z: 6 5.042 1.390 0.777 0.733 0.800 0.400 CB 0.925 Z: 9 5.971 1.714 1.079 0.394 0.875 0.375 CB 0.758 9 residues pruned to eliminate duplicates Z: 6 4.175 1.578 0.369 0.851 1.000 0.800 CB 0.640 Z: 12 8.238 1.666 0.340 0.553 0.818 0.364 O 1.291 12 residues pruned to eliminate duplicates Z: 6 2.901 1.287 0.090 0.734 0.800 0.600 CA 0.936 Z: 6 6.657 1.716 0.456 0.671 0.800 0.600 CB 1.272 Z: 8 5.212 1.839 0.303 0.448 0.571 0.571 CB 1.518 8 residues pruned to eliminate duplicates Z: 8 4.211 1.439 0.323 0.641 0.714 0.429 CB 1.026 Z: 11 23.693 2.132 0.659 0.751 1.000 0.800 CB 1.693 12 residues pruned to eliminate duplicates Z: 6 5.638 1.580 0.626 0.587 0.800 0.400 C 1.130 Z: 9 9.084 1.834 0.246 0.615 0.875 0.625 O 1.441 8 residues pruned to eliminate duplicates Z: 7 6.294 1.580 0.223 0.751 0.833 0.500 CB 1.275 5 residues pruned to eliminate duplicates Z: 6 3.240 1.462 0.320 0.671 0.800 0.800 CB 0.802 Z: 10 10.740 1.955 0.264 0.789 1.000 0.556 CB 1.124 Z: 7 5.989 1.823 -0.156 0.693 1.000 0.667 O 1.331 7 residues pruned to eliminate duplicates Z: 7 4.726 1.583 0.472 0.537 0.667 0.500 O 1.198 Z: 6 6.981 1.697 0.769 0.327 1.000 0.600 O 1.257 Z: 6 3.362 1.387 0.335 0.359 1.000 0.400 CB 0.945 Z: 8 3.797 1.238 0.117 0.782 0.857 0.714 CB 0.945 Z: 8 2.436 1.849 0.349 0.209 0.571 0.429 CB 0.911 Z: 7 5.198 1.745 0.632 0.445 0.667 0.500 N 1.183 7 residues pruned to eliminate duplicates Z: 7 4.044 1.823 -0.095 0.728 0.833 0.667 C 0.978 Z: 11 10.460 1.840 0.529 0.516 0.900 0.700 CB 1.285 12 residues pruned to eliminate duplicates Z: 7 6.050 1.822 0.424 0.442 0.833 0.500 CB 1.212 Z: 7 6.430 1.609 0.056 0.786 1.000 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 9 2.260 1.381 0.271 0.252 0.625 0.250 CB 0.968 Z: 6 3.338 1.727 0.481 0.559 0.800 0.600 CB 0.689 7 1.839 1.586 0.439 0.191 0.500 0.333 CB 0.953 ? Z: 9 2.241 1.559 0.461 0.215 0.750 0.750 CB 0.649 Z: 8 8.457 1.788 0.385 0.673 0.857 0.714 N 1.283 8 residues pruned to eliminate duplicates Z: 8 3.511 1.408 0.398 0.478 0.714 0.571 CB 0.965 Z: 9 8.052 2.000 0.347 0.416 0.750 0.375 CB 1.538 9 residues pruned to eliminate duplicates Z: 6 4.604 1.289 1.027 0.801 0.800 0.800 N 0.757 Z: 7 5.324 1.923 -0.081 0.733 0.833 0.833 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 6.641 2.032 0.155 0.662 1.000 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 8 4.105 1.449 0.367 0.417 0.857 0.429 CB 0.996 Z: 6 8.323 2.165 0.140 0.627 1.000 0.600 N 1.339 6 residues pruned to eliminate duplicates Z: 9 7.221 1.916 0.160 0.398 0.875 0.500 CB 1.462 Z: 6 5.738 1.625 0.159 0.633 1.000 0.600 C 1.204 Z: 7 2.397 1.271 0.649 0.368 0.667 0.333 CB 0.807 Z: 9 4.809 2.027 0.137 0.337 1.000 0.500 CB 0.882 8 residues pruned to eliminate duplicates Z: 6 7.216 1.599 0.432 0.699 1.000 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 10 2.339 1.336 0.339 0.181 0.778 0.444 CB 0.822 Z: 6 3.026 1.482 1.141 0.227 0.600 0.400 CB 0.978 Z: 8 3.849 1.377 0.521 0.451 0.857 0.571 CB 0.852 Z: 9 2.518 1.444 0.024 0.197 0.750 0.125 N 1.151 Z: 6 3.452 1.214 0.242 0.481 1.000 0.600 CB 1.043 6 1.631 1.398 0.243 0.381 0.600 0.600 CB 0.793 ? Z: 7 2.287 1.794 0.323 0.225 0.667 0.167 N 0.814 Z: 8 6.854 1.824 0.783 0.340 0.714 0.429 CB 1.327 6 residues pruned to eliminate duplicates Z: 6 2.241 1.625 0.296 0.226 0.800 0.600 N 0.819 Z: 9 6.330 1.850 0.462 0.491 0.625 0.500 CB 1.336 9 residues pruned to eliminate duplicates Z: 6 3.354 1.775 0.285 0.460 0.600 0.400 CB 1.143 8 1.688 1.086 0.236 0.292 0.857 0.429 CB 0.700 ? Z: 8 2.367 1.338 0.606 0.273 0.571 0.571 N 0.943 Z: 7 3.277 1.537 0.331 0.385 0.833 0.500 CB 0.887 6 1.957 1.346 -0.075 0.342 0.800 0.600 N 1.043 ? Z: 6 3.024 1.183 0.589 0.460 0.800 0.800 CA 0.937 Using tripeptides from previous cycle as seeds Z: 6 4.528 1.496 0.930 0.522 0.600 0.600 CB 1.144 Z: 7 5.494 1.298 0.780 0.707 1.000 0.333 CB 0.804 Z: 7 4.052 1.581 0.042 0.534 1.000 0.833 CB 0.970 8 residues pruned to eliminate duplicates Z: 7 2.712 1.758 0.425 0.169 0.500 0.333 N 1.320 Z: 7 6.384 1.516 0.354 0.652 1.000 0.500 N 1.102 Z: 9 12.169 1.894 0.542 0.678 1.000 0.375 N 1.250 15 residues pruned to eliminate duplicates Z: 8 11.791 2.078 0.473 0.630 0.857 0.286 N 1.503 9 residues pruned to eliminate duplicates Z: 7 8.523 2.120 0.348 0.500 0.833 0.333 N 1.462 7 residues pruned to eliminate duplicates Z: 9 9.675 2.010 0.645 0.525 0.875 0.125 CB 1.154 9 residues pruned to eliminate duplicates Z: 8 14.537 2.100 0.610 0.646 1.000 0.429 N 1.418 8 residues pruned to eliminate duplicates Z: 9 11.309 1.913 0.685 0.597 0.875 0.500 CB 1.291 9 residues pruned to eliminate duplicates Z: 6 6.187 2.139 0.195 0.322 1.000 0.800 CB 1.316 Z: 6 11.171 1.741 1.082 0.452 1.000 0.400 O 1.448 5 residues pruned to eliminate duplicates Z: 7 3.525 1.104 0.795 0.653 1.000 0.667 CB 0.630 Z: 6 3.808 1.545 0.269 0.519 0.800 0.600 CB 1.066 Z: 6 2.739 1.498 0.363 0.606 0.600 0.400 CB 0.904 6 residues pruned to eliminate duplicates Z: 7 3.586 1.478 0.411 0.533 0.833 0.500 N 0.815 12 residues pruned to eliminate duplicates Z: 7 5.598 1.569 0.704 0.694 0.667 0.500 N 1.073 8 residues pruned to eliminate duplicates Z: 8 7.616 1.546 1.050 0.621 0.857 0.429 N 0.945 6 residues pruned to eliminate duplicates Z: 9 7.795 1.465 0.834 0.709 1.000 0.500 CB 0.849 10 residues pruned to eliminate duplicates Z: 9 4.958 1.542 0.159 0.712 0.875 0.500 CB 0.924 10 residues pruned to eliminate duplicates Z: 7 3.342 1.617 -0.112 0.660 0.833 0.500 CB 0.983 7 residues pruned to eliminate duplicates Z: 11 6.133 1.824 0.270 0.489 0.900 0.700 CB 0.941 Z: 7 4.751 1.704 0.318 0.515 0.833 0.333 N 1.021 13 residues pruned to eliminate duplicates Z: 7 2.065 1.511 -0.186 0.549 0.833 0.500 CB 0.784 Z: 7 7.994 2.044 0.487 0.589 0.667 0.667 CB 1.479 6 residues pruned to eliminate duplicates Z: 7 19.646 2.192 0.791 0.818 1.000 0.833 O 1.549 6 residues pruned to eliminate duplicates Z: 8 24.787 2.395 0.901 0.705 1.000 0.571 CB 1.708 Z: 6 19.776 2.280 1.158 0.708 1.000 0.400 CB 1.488 6 residues pruned to eliminate duplicates Z: 9 18.279 2.254 0.940 0.610 0.875 0.250 CB 1.521 9 residues pruned to eliminate duplicates Z: 9 19.947 2.171 1.074 0.654 1.000 0.375 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 12.884 1.890 1.038 0.749 1.000 0.714 CB 1.012 8 residues pruned to eliminate duplicates Z: 8 17.351 2.516 0.478 0.651 1.000 0.571 CB 1.532 11 residues pruned to eliminate duplicates Z: 9 12.567 2.147 0.168 0.691 0.875 0.625 N 1.700 8 residues pruned to eliminate duplicates Z: 9 17.279 2.179 0.586 0.748 1.000 0.875 CB 1.416 9 residues pruned to eliminate duplicates Z: 9 12.456 2.120 0.351 0.759 1.000 0.750 CB 1.221 9 residues pruned to eliminate duplicates Z: 10 15.725 2.314 0.625 0.527 1.000 0.556 N 1.357 10 residues pruned to eliminate duplicates Z: 13 15.456 2.064 0.634 0.518 1.000 0.583 CB 1.300 12 residues pruned to eliminate duplicates Z: 8 21.765 2.343 0.639 0.828 1.000 0.714 N 1.613 8 residues pruned to eliminate duplicates Z: 10 17.043 2.263 0.470 0.638 1.000 0.667 N 1.500 10 residues pruned to eliminate duplicates Z: 9 4.112 1.590 0.394 0.313 0.750 0.000 CB 1.076 8 residues pruned to eliminate duplicates Z: 6 3.086 1.639 0.126 0.719 0.800 0.200 O 0.767 Z: 11 10.798 1.680 0.518 0.700 0.900 0.500 O 1.240 6 residues pruned to eliminate duplicates Z: 10 11.827 1.758 0.466 0.740 1.000 0.333 O 1.234 11 residues pruned to eliminate duplicates Z: 9 8.668 1.801 0.251 0.719 0.875 0.375 O 1.274 9 residues pruned to eliminate duplicates Z: 6 5.262 1.679 0.442 0.504 0.800 0.200 N 1.210 6 residues pruned to eliminate duplicates Z: 8 5.975 1.613 0.314 0.730 0.857 0.286 CB 1.011 8 residues pruned to eliminate duplicates Z: 6 6.837 2.438 0.279 0.403 0.800 0.200 CB 1.357 Z: 7 16.884 2.381 0.273 0.798 1.000 1.000 CB 1.752 6 residues pruned to eliminate duplicates Z: 12 16.358 2.053 0.659 0.659 1.000 0.636 CB 1.249 16 residues pruned to eliminate duplicates Z: 8 16.956 2.458 0.622 0.599 1.000 0.714 CB 1.462 8 residues pruned to eliminate duplicates Z: 10 11.581 2.337 0.621 0.560 0.667 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 12 8.453 1.916 0.616 0.258 0.818 0.455 N 1.327 12 residues pruned to eliminate duplicates Z: 12 13.917 1.894 0.500 0.504 1.000 0.545 N 1.472 12 residues pruned to eliminate duplicates Z: 12 13.121 1.974 0.680 0.483 0.909 0.455 N 1.335 12 residues pruned to eliminate duplicates Z: 14 13.304 1.948 0.890 0.505 0.846 0.462 CB 1.178 14 residues pruned to eliminate duplicates Z: 7 9.955 1.831 0.871 0.637 0.833 0.500 CA 1.253 7 residues pruned to eliminate duplicates Z: 8 6.812 1.512 0.363 0.740 0.857 0.714 CA 1.176 8 residues pruned to eliminate duplicates Z: 7 6.568 1.611 0.486 0.657 0.833 0.667 CA 1.162 7 residues pruned to eliminate duplicates Z: 6 10.612 1.737 0.763 0.780 1.000 0.600 CA 1.211 6 residues pruned to eliminate duplicates Z: 8 7.291 1.477 0.298 0.749 1.000 0.857 N 1.151 8 residues pruned to eliminate duplicates Z: 12 5.117 1.809 0.076 0.349 0.727 0.455 CB 1.283 12 residues pruned to eliminate duplicates Z: 9 8.068 1.855 0.139 0.615 0.875 0.625 CB 1.384 9 residues pruned to eliminate duplicates Z: 8 5.360 1.836 -0.058 0.572 0.714 0.714 O 1.530 8 residues pruned to eliminate duplicates Z: 9 7.012 1.834 0.242 0.541 0.750 0.625 CB 1.394 9 residues pruned to eliminate duplicates Z: 9 8.248 1.848 0.377 0.337 0.875 0.500 N 1.565 Z: 6 2.219 1.464 0.657 0.443 0.800 0.400 CB 0.542 Z: 7 5.054 1.519 0.581 0.402 0.833 0.333 CB 1.143 7 residues pruned to eliminate duplicates Z: 9 9.274 1.998 0.188 0.612 1.000 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 11 8.381 1.872 0.446 0.538 0.800 0.500 CB 1.179 11 residues pruned to eliminate duplicates Z: 10 8.938 1.974 0.362 0.611 0.778 0.556 CB 1.282 10 residues pruned to eliminate duplicates Z: 13 5.341 1.858 0.157 0.447 0.833 0.167 CB 0.909 13 residues pruned to eliminate duplicates Z: 11 7.329 1.967 0.250 0.535 0.800 0.400 CB 1.138 10 residues pruned to eliminate duplicates Z: 14 20.314 2.130 0.629 0.537 0.923 0.385 CB 1.696 14 residues pruned to eliminate duplicates Z: 14 18.654 2.130 0.380 0.660 0.923 0.385 CB 1.643 14 residues pruned to eliminate duplicates Z: 12 16.411 2.267 0.657 0.650 0.727 0.364 N 1.575 12 residues pruned to eliminate duplicates Z: 13 14.638 2.213 0.613 0.385 0.917 0.250 N 1.459 13 residues pruned to eliminate duplicates Z: 15 14.681 2.173 0.412 0.484 0.786 0.286 CB 1.655 15 residues pruned to eliminate duplicates Z: 14 22.900 2.265 0.698 0.664 0.923 0.385 CB 1.537 14 residues pruned to eliminate duplicates Z: 14 7.798 1.841 0.784 0.373 0.615 0.308 CB 1.226 14 residues pruned to eliminate duplicates Z: 13 8.092 2.045 0.751 0.253 0.750 0.417 CB 1.155 13 residues pruned to eliminate duplicates Z: 12 8.126 1.988 0.852 0.339 0.545 0.455 N 1.454 12 residues pruned to eliminate duplicates Z: 14 12.556 1.945 0.885 0.501 0.692 0.385 CB 1.370 14 residues pruned to eliminate duplicates Z: 14 9.188 1.956 0.578 0.449 0.769 0.308 N 1.130 14 residues pruned to eliminate duplicates 6 1.860 1.324 0.585 0.200 0.600 0.200 CA 0.943 ? 176 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 10 D: 6 E: 8 F: 6 G: 6 H: 6 I: 8 J: 7 K: 8 L: 14 M: 9 N: 10 O: 10 P: 13 Q: 7 R: 13 S: 14 CC for partial structure against native data = 9.96 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.527, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.611, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.630, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.698 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2991 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 539 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.615 1.778 0.389 0.293 0.800 0.400 CA 1.317 B: 8 3.788 1.864 -0.064 0.310 0.714 0.286 CB 1.419 C: 6 14.785 2.095 0.846 0.806 1.000 0.600 N 1.308 D: 8 11.108 2.487 0.362 0.806 0.714 0.571 CB 1.328 E: 8 11.748 2.093 0.426 0.720 0.857 0.571 CB 1.422 6 residues pruned to eliminate duplicates F: 10 19.943 2.367 0.610 0.710 1.000 0.333 CB 1.442 8 residues pruned to eliminate duplicates G: 10 6.192 1.965 0.125 0.477 0.778 0.444 CB 1.229 H: 7 10.025 2.023 0.443 0.680 0.833 0.833 CB 1.426 I: 13 12.153 1.830 0.790 0.775 0.750 0.417 CB 1.120 J: 6 10.527 2.464 0.143 0.832 1.000 1.000 CB 1.255 K: 7 7.645 2.018 0.622 0.430 0.667 0.667 CB 1.538 L: 7 6.333 2.218 0.527 0.610 0.667 0.500 CB 1.032 7 residues pruned to eliminate duplicates M: 8 6.639 1.602 0.168 0.837 1.000 0.714 CB 1.003 N: 10 16.134 2.357 0.237 0.663 1.000 0.667 CB 1.587 10 residues pruned to eliminate duplicates O: 7 6.927 1.688 0.020 0.892 1.000 1.000 CB 1.180 7 residues pruned to eliminate duplicates P: 10 2.806 1.548 1.022 0.205 0.444 0.222 CB 0.954 Q: 6 6.632 1.794 0.539 0.669 1.000 0.800 N 0.919 R: 6 5.502 1.575 0.287 0.758 1.000 0.800 CB 0.965 S: 6 3.611 1.741 0.733 0.296 0.600 0.600 N 1.120 10 residues pruned to eliminate duplicates T: 9 5.730 2.242 -0.172 0.543 0.875 0.750 CB 1.196 9 residues pruned to eliminate duplicates U: 7 8.722 2.003 0.186 0.634 1.000 0.667 N 1.322 V: 8 9.906 1.947 0.003 0.786 1.000 0.571 N 1.490 10 residues pruned to eliminate duplicates W: 7 9.236 1.678 0.508 0.736 1.000 0.667 CA 1.206 6 residues pruned to eliminate duplicates X: 7 4.801 1.799 0.438 0.617 0.833 0.333 CB 0.815 Y: 8 4.491 1.603 0.421 0.328 0.714 0.429 N 1.261 Z: 6 9.590 1.713 0.668 0.837 1.000 0.600 CB 1.123 8 residues pruned to eliminate duplicates Z: 12 12.850 1.825 0.125 0.822 1.000 0.727 CB 1.428 12 residues pruned to eliminate duplicates Z: 9 3.926 1.708 0.445 0.328 0.750 0.500 CB 0.906 Z: 9 12.810 1.937 0.771 0.730 0.875 0.750 CB 1.227 8 residues pruned to eliminate duplicates Z: 7 5.536 1.640 0.489 0.499 0.833 0.500 CB 1.111 Z: 7 2.481 1.785 0.090 0.318 0.667 0.500 CB 0.955 Z: 7 5.187 2.110 0.020 0.320 0.833 0.167 CB 1.441 7 1.704 1.593 0.716 0.249 0.500 0.333 CB 0.680 ? Z: 9 9.159 1.634 0.310 0.729 1.000 0.625 N 1.231 Z: 6 9.875 2.191 0.644 0.441 0.800 0.400 N 1.629 Z: 10 6.898 1.590 0.171 0.541 0.889 0.444 O 1.335 8 residues pruned to eliminate duplicates Z: 6 9.970 2.037 0.062 0.668 1.000 0.800 CB 1.764 6 residues pruned to eliminate duplicates Z: 6 12.556 2.033 0.877 0.578 0.800 0.600 N 1.706 6 residues pruned to eliminate duplicates Z: 9 6.015 1.499 0.554 0.657 0.875 0.625 N 0.901 Z: 7 5.713 1.148 0.701 0.804 1.000 0.833 O 0.916 Z: 7 6.200 1.690 0.113 0.736 0.833 0.667 CB 1.305 7 residues pruned to eliminate duplicates Z: 9 8.200 2.013 0.583 0.272 0.875 0.375 CB 1.346 9 residues pruned to eliminate duplicates Z: 11 9.272 1.593 0.705 0.463 0.800 0.600 O 1.402 Z: 11 3.648 1.470 0.264 0.290 0.800 0.400 CB 0.983 Z: 8 3.158 1.735 0.150 0.296 0.714 0.429 CB 1.053 Z: 8 10.392 1.973 0.189 0.744 1.000 0.857 CB 1.346 8 residues pruned to eliminate duplicates Z: 11 5.767 1.458 0.602 0.507 0.900 0.300 CB 0.862 Z: 11 4.624 1.540 0.109 0.265 1.000 0.600 O 1.119 11 residues pruned to eliminate duplicates Z: 10 7.870 1.848 0.335 0.562 0.778 0.444 CB 1.287 Z: 8 7.205 1.794 0.553 0.837 0.857 0.714 CB 0.854 6 residues pruned to eliminate duplicates Z: 8 6.718 1.729 0.351 0.512 0.857 0.571 N 1.252 9 residues pruned to eliminate duplicates Z: 9 10.963 2.095 -0.085 0.751 1.000 0.750 CB 1.616 9 residues pruned to eliminate duplicates Z: 10 6.225 1.941 0.127 0.374 0.889 0.333 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 3.382 1.410 0.244 0.715 1.000 0.800 O 0.710 Z: 7 2.206 1.474 0.417 0.353 0.667 0.667 C 0.758 Z: 6 2.837 1.506 1.170 0.496 0.800 0.400 CB 0.487 Z: 9 2.677 1.428 0.235 0.358 0.750 0.625 CB 0.834 Z: 9 4.971 1.743 0.472 0.385 0.750 0.250 CB 1.032 Z: 7 5.944 1.549 0.006 0.889 1.000 1.000 C 1.121 7 residues pruned to eliminate duplicates Z: 11 5.301 1.570 0.419 0.290 0.700 0.600 CB 1.360 5 residues pruned to eliminate duplicates Z: 7 6.239 2.024 0.270 0.514 0.667 0.667 CB 1.466 7 residues pruned to eliminate duplicates Z: 7 7.421 1.524 0.577 0.773 0.833 0.667 N 1.188 7 residues pruned to eliminate duplicates Z: 7 3.185 1.673 0.455 0.249 0.667 0.333 CB 1.070 Z: 11 6.014 1.665 0.516 0.404 0.800 0.600 CB 1.042 Z: 7 3.020 1.581 0.231 0.443 0.833 0.667 CB 0.806 7 residues pruned to eliminate duplicates Z: 9 3.103 1.536 0.504 0.265 0.625 0.375 N 0.994 6 residues pruned to eliminate duplicates 9 1.302 1.262 0.262 0.228 0.500 0.250 CB 0.795 ? Z: 8 3.068 1.461 -0.077 0.561 0.857 0.571 CB 0.946 Z: 8 7.554 1.844 0.661 0.487 0.571 0.571 N 1.653 Z: 6 2.307 1.669 0.082 0.476 0.800 0.800 CB 0.732 Z: 6 4.057 1.573 0.602 0.764 1.000 0.400 N 0.570 6 1.133 0.930 0.157 0.445 0.800 0.400 CB 0.623 ? Z: 10 7.441 1.574 0.465 0.578 1.000 0.556 N 0.998 10 residues pruned to eliminate duplicates Z: 9 5.045 1.521 0.268 0.457 0.750 0.500 CB 1.289 Z: 9 3.457 1.845 0.291 0.340 0.625 0.500 N 0.977 Z: 8 4.162 1.403 0.502 0.319 0.857 0.429 N 1.064 Z: 6 2.675 1.314 0.661 0.451 0.800 0.600 CB 0.721 6 1.806 1.355 0.424 0.255 0.600 0.400 CA 0.924 ? Z: 8 4.896 1.694 0.020 0.407 1.000 0.429 CB 1.181 Z: 6 8.108 2.049 0.398 0.544 1.000 0.400 CA 1.212 5 residues pruned to eliminate duplicates Z: 6 2.737 1.292 0.469 0.489 0.800 0.600 N 0.815 Z: 9 20.526 2.536 0.385 0.793 1.000 0.875 CB 1.598 18 residues pruned to eliminate duplicates Z: 7 2.481 1.287 0.039 0.608 0.833 0.333 CB 0.821 6 1.097 1.194 0.177 0.469 0.600 0.600 N 0.600 ? Z: 6 4.090 1.317 0.445 0.410 1.000 0.400 O 1.057 Z: 8 7.128 1.574 0.485 0.413 1.000 0.429 N 1.263 Z: 6 6.214 1.747 0.402 0.700 1.000 0.600 N 0.945 Z: 8 5.259 1.758 0.418 0.382 0.857 0.286 CB 1.055 Z: 7 2.302 1.207 0.272 0.301 0.833 0.500 N 0.918 Z: 6 4.575 1.568 0.612 0.590 0.800 0.800 CB 0.928 Z: 6 2.075 1.323 0.451 0.301 0.800 0.200 N 0.754 Z: 6 4.243 1.764 0.082 0.509 0.800 0.800 CB 1.231 Z: 8 3.313 1.470 0.414 0.391 0.714 0.286 CB 0.946 Z: 6 3.937 1.407 0.193 0.470 1.000 0.600 N 1.081 Using tripeptides from previous cycle as seeds Z: 6 6.253 1.660 0.470 0.507 0.800 0.800 CB 1.422 6 residues pruned to eliminate duplicates Z: 8 3.709 1.520 0.182 0.577 0.714 0.714 CB 1.014 8 residues pruned to eliminate duplicates Z: 8 3.598 1.524 0.767 0.481 0.571 0.429 N 0.901 8 residues pruned to eliminate duplicates Z: 6 7.170 1.511 0.742 0.572 1.000 0.600 N 1.137 6 residues pruned to eliminate duplicates Z: 6 3.560 1.710 0.723 0.426 0.800 0.000 N 0.730 Z: 6 9.235 1.753 0.779 0.553 1.000 0.400 CB 1.258 19 residues pruned to eliminate duplicates Z: 11 10.576 1.735 0.637 0.566 0.800 0.500 CB 1.381 11 residues pruned to eliminate duplicates Z: 11 16.644 2.091 0.421 0.695 1.000 0.600 CB 1.483 11 residues pruned to eliminate duplicates Z: 11 11.820 1.892 0.425 0.669 0.900 0.600 CB 1.318 11 residues pruned to eliminate duplicates Z: 12 15.809 2.181 0.320 0.568 0.909 0.273 CB 1.704 12 residues pruned to eliminate duplicates Z: 10 19.464 2.252 0.482 0.680 1.000 0.333 N 1.648 12 residues pruned to eliminate duplicates Z: 10 17.503 2.029 0.428 0.826 1.000 0.667 N 1.518 8 residues pruned to eliminate duplicates Z: 11 14.607 2.002 0.292 0.771 1.000 0.700 CB 1.404 10 residues pruned to eliminate duplicates Z: 12 14.141 1.940 0.095 0.808 1.000 0.727 CB 1.535 12 residues pruned to eliminate duplicates Z: 9 6.723 2.035 0.163 0.504 0.750 0.250 CB 1.333 9 residues pruned to eliminate duplicates Z: 10 4.682 1.731 0.214 0.422 0.889 0.333 CB 0.906 10 residues pruned to eliminate duplicates Z: 10 7.401 1.934 0.366 0.572 0.667 0.556 CB 1.306 9 residues pruned to eliminate duplicates Z: 6 4.161 1.392 0.687 0.776 0.800 0.600 N 0.776 Z: 6 4.614 1.477 0.765 0.792 0.800 0.800 CB 0.766 6 residues pruned to eliminate duplicates Z: 7 8.506 1.899 0.393 0.720 1.000 0.833 N 1.076 14 residues pruned to eliminate duplicates Z: 6 9.094 2.021 0.741 0.615 1.000 0.600 N 1.036 6 residues pruned to eliminate duplicates Z: 8 6.712 1.877 0.513 0.391 0.857 0.286 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 8.225 1.880 0.801 0.522 0.833 0.167 N 1.164 7 residues pruned to eliminate duplicates Z: 7 5.475 1.967 0.620 0.557 0.667 0.333 N 0.995 7 residues pruned to eliminate duplicates Z: 8 9.344 1.920 0.865 0.526 0.857 0.143 N 1.121 8 residues pruned to eliminate duplicates Z: 6 7.188 2.047 0.453 0.403 1.000 0.800 CB 1.196 7 residues pruned to eliminate duplicates Z: 6 11.593 1.869 1.195 0.457 0.800 0.400 CB 1.651 6 residues pruned to eliminate duplicates Z: 6 6.823 1.698 0.831 0.419 0.800 0.400 CB 1.336 6 residues pruned to eliminate duplicates Z: 9 9.055 1.456 0.916 0.751 0.875 0.750 CB 1.048 4 residues pruned to eliminate duplicates Z: 9 7.904 1.471 0.829 0.668 1.000 0.250 CB 0.890 13 residues pruned to eliminate duplicates Z: 8 9.659 1.486 0.746 0.728 1.000 0.429 CB 1.145 7 residues pruned to eliminate duplicates Z: 8 12.030 1.759 0.354 0.812 1.000 0.714 N 1.455 8 residues pruned to eliminate duplicates Z: 7 7.990 1.988 0.109 0.734 0.833 0.667 CB 1.438 7 residues pruned to eliminate duplicates Z: 11 5.131 1.760 0.043 0.336 0.900 0.600 N 1.175 11 residues pruned to eliminate duplicates Z: 8 4.212 1.869 0.294 0.333 0.857 0.714 CB 0.922 8 residues pruned to eliminate duplicates Z: 8 4.038 1.807 0.149 0.434 0.714 0.429 CB 1.103 8 residues pruned to eliminate duplicates Z: 10 5.809 1.854 0.306 0.364 0.778 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 10 5.958 1.858 0.319 0.254 0.889 0.333 N 1.209 10 residues pruned to eliminate duplicates Z: 10 4.900 1.566 0.086 0.534 0.889 0.556 N 1.045 13 residues pruned to eliminate duplicates Z: 9 25.381 2.184 0.930 0.767 1.000 0.750 N 1.680 7 residues pruned to eliminate duplicates Z: 10 17.554 2.220 0.894 0.549 1.000 0.333 N 1.326 11 residues pruned to eliminate duplicates Z: 11 16.935 1.939 0.769 0.698 1.000 0.300 CB 1.303 11 residues pruned to eliminate duplicates Z: 9 17.760 2.283 0.772 0.580 0.875 0.500 CB 1.642 9 residues pruned to eliminate duplicates Z: 6 17.140 2.306 0.922 0.669 1.000 0.400 N 1.480 6 residues pruned to eliminate duplicates 6 1.562 1.738 -0.021 0.195 0.600 0.200 CB 0.984 ? Z: 10 18.430 2.500 0.424 0.573 1.000 0.667 CB 1.608 10 residues pruned to eliminate duplicates Z: 9 21.695 2.607 0.344 0.629 1.000 0.625 CB 1.939 9 residues pruned to eliminate duplicates Z: 10 17.513 2.483 0.277 0.600 1.000 0.444 CB 1.673 9 residues pruned to eliminate duplicates Z: 8 23.284 2.642 0.385 0.792 1.000 0.857 CB 1.862 9 residues pruned to eliminate duplicates Z: 9 24.246 2.584 0.571 0.734 1.000 0.875 CB 1.712 16 residues pruned to eliminate duplicates Z: 10 22.953 2.449 0.640 0.749 1.000 0.667 CB 1.525 10 residues pruned to eliminate duplicates Z: 8 17.865 2.393 0.518 0.755 1.000 0.571 CB 1.482 8 residues pruned to eliminate duplicates Z: 9 20.778 2.432 0.600 0.753 1.000 0.500 CB 1.507 9 residues pruned to eliminate duplicates Z: 7 4.994 1.559 0.338 0.599 0.833 0.333 O 1.067 11 residues pruned to eliminate duplicates Z: 7 3.751 1.598 0.483 0.633 0.667 0.333 O 0.856 8 residues pruned to eliminate duplicates Z: 11 6.011 1.610 0.193 0.713 0.800 0.500 O 1.020 6 residues pruned to eliminate duplicates Z: 9 5.600 1.644 0.334 0.635 0.750 0.375 CB 1.061 9 residues pruned to eliminate duplicates Z: 11 3.482 1.683 0.400 0.295 0.700 0.300 CB 0.840 11 residues pruned to eliminate duplicates Z: 11 14.002 2.197 0.669 0.497 0.800 0.600 CB 1.514 6 residues pruned to eliminate duplicates Z: 10 14.325 2.267 0.812 0.614 0.778 0.444 CB 1.342 14 residues pruned to eliminate duplicates Z: 11 7.973 2.112 0.378 0.609 0.700 0.400 CB 1.116 11 residues pruned to eliminate duplicates Z: 15 14.596 2.088 0.493 0.568 0.786 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 11 10.145 2.061 0.797 0.580 0.700 0.500 CB 1.147 11 residues pruned to eliminate duplicates Z: 10 14.739 2.352 0.781 0.597 0.778 0.556 CB 1.374 10 residues pruned to eliminate duplicates Z: 13 14.522 2.181 0.749 0.540 0.750 0.500 CB 1.409 13 residues pruned to eliminate duplicates Z: 12 13.867 2.163 0.526 0.661 0.909 0.455 CB 1.200 13 residues pruned to eliminate duplicates Z: 13 15.224 2.104 0.595 0.713 0.833 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 13 15.280 2.125 0.481 0.622 0.917 0.417 CB 1.363 13 residues pruned to eliminate duplicates Z: 7 2.829 1.655 0.094 0.371 0.667 0.333 N 1.099 7 residues pruned to eliminate duplicates Z: 6 8.858 1.878 0.652 0.693 0.800 0.400 CB 1.338 6 residues pruned to eliminate duplicates Z: 6 7.091 1.716 0.936 0.646 0.800 0.400 CB 1.041 6 residues pruned to eliminate duplicates Z: 7 10.334 1.930 0.674 0.669 0.833 0.333 CB 1.340 14 residues pruned to eliminate duplicates Z: 9 8.436 1.456 0.948 0.635 0.875 0.375 CB 1.059 9 residues pruned to eliminate duplicates Z: 9 10.420 1.910 0.303 0.622 1.000 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 13 8.658 1.809 0.115 0.436 1.000 0.500 CB 1.323 13 residues pruned to eliminate duplicates Z: 6 6.237 1.734 0.800 0.273 0.800 0.600 CB 1.446 Z: 6 5.247 1.713 0.208 0.686 0.800 0.600 CB 1.196 181 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 16 D: 9 E: 7 F: 7 G: 15 H: 6 I: 8 J: 6 K: 10 L: 8 M: 6 N: 9 O: 10 P: 11 Q: 14 R: 9 S: 10 T: 6 CC for partial structure against native data = 9.20 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.516, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.626, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3037 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 549 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.246 2.081 0.588 0.698 0.857 0.429 CB 1.141 B: 6 7.662 2.046 0.494 0.450 0.800 0.400 CB 1.475 C: 8 7.850 1.922 0.457 0.404 0.714 0.571 CB 1.641 6 residues pruned to eliminate duplicates D: 8 4.741 1.992 0.555 0.275 0.571 0.429 CB 1.306 7 residues pruned to eliminate duplicates E: 7 6.177 1.837 0.651 0.545 0.833 0.500 CB 0.955 F: 10 19.513 2.035 0.453 0.856 1.000 0.778 N 1.622 G: 8 12.554 2.347 0.284 0.670 1.000 0.857 CB 1.345 8 residues pruned to eliminate duplicates H: 8 13.923 2.383 0.442 0.647 1.000 0.286 CB 1.335 I: 6 4.986 2.122 0.589 0.383 0.800 0.600 CB 0.936 J: 8 23.447 2.478 0.772 0.674 0.857 0.571 N 2.006 K: 9 13.025 2.050 0.268 0.836 1.000 0.875 CB 1.326 L: 12 12.749 1.741 0.625 0.738 0.909 0.636 CB 1.207 12 residues pruned to eliminate duplicates M: 7 3.655 1.815 0.358 0.396 0.667 0.167 CB 1.013 N: 10 17.565 2.217 0.446 0.753 1.000 0.778 CB 1.457 8 residues pruned to eliminate duplicates O: 6 6.362 1.883 0.244 0.608 0.800 0.200 CB 1.371 P: 8 14.986 2.399 0.307 0.720 1.000 0.571 CB 1.480 8 residues pruned to eliminate duplicates Q: 10 11.836 1.763 0.465 0.852 1.000 0.778 CB 1.130 10 residues pruned to eliminate duplicates R: 9 2.562 1.588 0.668 0.657 0.875 0.500 CB 0.338 S: 7 6.849 1.625 0.356 0.737 0.833 0.667 CB 1.231 T: 7 11.407 2.155 0.294 0.731 0.833 0.500 CB 1.629 7 residues pruned to eliminate duplicates U: 6 5.557 2.033 -0.294 0.728 1.000 0.800 N 1.410 V: 8 5.797 1.754 0.753 0.487 0.857 0.571 CB 0.843 8 residues pruned to eliminate duplicates W: 7 12.384 1.911 0.555 0.755 0.833 0.667 O 1.627 7 residues pruned to eliminate duplicates X: 7 5.871 2.058 0.375 0.690 0.667 0.500 CB 1.068 Y: 6 4.567 1.958 0.869 0.327 0.400 0.400 N 1.687 Z: 7 6.490 1.711 0.476 0.584 0.833 0.500 CB 1.161 Z: 8 3.513 1.325 0.616 0.343 0.857 0.571 N 0.858 6 1.471 1.522 -0.158 0.429 0.600 0.400 CB 0.921 ? Z: 7 4.622 1.966 0.584 0.542 0.833 0.667 CB 0.698 Z: 6 2.585 1.729 0.301 0.581 0.800 0.400 CB 0.594 Z: 9 2.197 1.347 0.480 0.206 0.750 0.500 CB 0.736 Z: 7 2.103 1.391 0.105 0.214 0.667 0.333 CB 1.174 Z: 7 6.561 1.726 0.248 0.766 1.000 0.667 CB 0.983 Z: 7 6.433 1.661 0.464 0.538 1.000 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 4.596 1.847 0.112 0.732 0.600 0.600 C 1.355 Z: 7 4.051 1.754 0.038 0.496 0.667 0.500 CB 1.368 6 residues pruned to eliminate duplicates Z: 9 2.564 1.553 0.433 0.239 0.625 0.375 CB 0.882 7 residues pruned to eliminate duplicates Z: 6 4.345 1.431 0.649 0.431 0.800 0.600 CB 1.106 Z: 10 5.481 1.548 0.421 0.545 0.778 0.444 CB 1.021 Z: 8 2.221 1.296 0.328 0.255 0.714 0.429 CB 0.905 Z: 11 8.710 1.776 0.320 0.595 0.900 0.500 CB 1.192 Z: 6 2.355 1.499 0.620 0.333 1.000 0.400 CB 0.521 Z: 7 3.013 1.908 0.075 0.338 0.667 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 6 6.631 1.991 0.189 0.628 1.000 0.800 N 1.110 Z: 9 2.883 1.484 0.218 0.352 0.625 0.375 N 1.059 Z: 11 8.265 1.638 0.387 0.591 1.000 0.400 CB 1.054 6 1.402 1.391 -0.210 0.470 0.800 0.600 CB 0.735 ? Z: 6 5.789 1.460 0.805 0.612 0.800 0.200 N 1.104 Z: 7 2.925 1.758 0.381 0.307 0.500 0.500 CB 1.219 7 residues pruned to eliminate duplicates 6 1.885 1.617 0.032 0.312 0.600 0.400 CB 1.037 ? Z: 8 10.080 1.901 0.481 0.694 1.000 0.714 CB 1.133 9 residues pruned to eliminate duplicates Z: 7 2.942 1.721 0.345 0.179 1.000 0.333 CB 0.764 7 residues pruned to eliminate duplicates Z: 7 5.058 1.711 -0.004 0.591 1.000 0.500 CB 1.110 Z: 6 4.093 1.728 0.507 0.558 0.600 0.600 C 1.107 6 residues pruned to eliminate duplicates Z: 8 12.472 1.918 0.730 0.606 1.000 0.714 CB 1.285 6 residues pruned to eliminate duplicates Z: 6 2.302 1.396 0.298 0.466 0.800 0.800 CB 0.735 Z: 6 5.680 1.798 0.369 0.300 1.000 0.600 N 1.289 6 residues pruned to eliminate duplicates Z: 7 5.025 1.511 0.409 0.597 0.833 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 8 2.934 1.666 0.148 0.369 0.714 0.286 CB 0.935 Z: 6 3.204 1.448 0.342 0.288 0.800 0.400 CB 1.170 Z: 8 7.786 1.884 0.224 0.744 1.000 0.714 CB 1.025 7 residues pruned to eliminate duplicates Z: 8 2.373 1.397 0.171 0.431 0.857 0.286 CB 0.687 Z: 10 6.446 2.073 0.422 0.495 0.667 0.556 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 3.731 1.656 -0.065 0.450 0.750 0.500 O 1.197 7 residues pruned to eliminate duplicates Z: 6 3.932 1.636 0.034 0.453 1.000 0.600 CB 1.091 5 residues pruned to eliminate duplicates Z: 6 4.511 1.710 0.320 0.389 0.800 0.400 N 1.256 6 1.807 1.419 0.634 0.100 0.600 0.400 CA 0.968 ? Z: 6 6.852 1.590 0.511 0.700 1.000 0.400 CB 1.063 6 residues pruned to eliminate duplicates 7 1.615 1.333 0.097 0.240 0.667 0.333 N 0.914 ? Z: 8 4.692 1.286 0.536 0.433 0.857 0.429 O 1.124 Z: 6 4.985 1.560 0.561 0.558 1.000 0.600 N 0.865 Z: 6 2.424 1.164 0.499 0.295 0.800 0.400 CB 0.977 Z: 12 10.547 2.182 0.649 0.623 0.727 0.545 CB 1.082 8 residues pruned to eliminate duplicates Z: 12 4.994 2.006 0.299 0.203 0.727 0.364 CB 1.130 Z: 7 7.618 1.801 0.377 0.561 1.000 0.667 CB 1.182 Z: 10 6.462 1.953 0.430 0.493 0.889 0.444 CB 0.874 10 residues pruned to eliminate duplicates Z: 6 2.430 1.164 0.268 0.658 1.000 0.600 CB 0.636 6 0.993 1.038 0.275 0.366 0.800 0.600 CB 0.484 ? 6 1.795 1.507 0.116 0.294 0.800 0.600 CB 0.752 ? Z: 8 7.713 1.544 0.380 0.573 1.000 0.571 CB 1.276 Z: 13 5.760 1.879 0.293 0.298 0.833 0.333 CB 1.029 12 residues pruned to eliminate duplicates Z: 9 6.039 1.804 0.212 0.722 1.000 0.375 CB 0.799 9 residues pruned to eliminate duplicates Z: 6 2.095 1.340 0.517 0.335 0.600 0.400 CB 0.920 6 1.866 1.599 -0.089 0.407 0.600 0.200 CB 1.052 ? Z: 6 5.136 1.689 0.765 0.437 0.800 0.600 CB 1.028 Z: 6 3.172 1.800 0.464 0.414 0.600 0.600 N 0.982 Using tripeptides from previous cycle as seeds Z: 7 4.844 1.651 0.374 0.590 0.667 0.500 CB 1.199 Z: 7 3.826 1.707 0.207 0.644 0.667 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 10 8.033 1.492 0.547 0.653 1.000 0.667 N 1.006 7 residues pruned to eliminate duplicates Z: 6 8.534 1.534 0.536 0.805 1.000 1.000 CA 1.242 6 residues pruned to eliminate duplicates Z: 6 4.074 1.689 0.298 0.376 0.800 0.200 CB 1.186 Z: 7 4.359 1.460 0.603 0.417 0.833 0.833 CB 0.996 Z: 6 2.115 2.173 0.100 0.355 0.400 0.000 CB 1.157 Z: 11 20.000 2.174 0.768 0.719 0.900 0.700 CB 1.501 24 residues pruned to eliminate duplicates Z: 7 12.971 1.785 1.319 0.616 0.833 0.667 CB 1.375 7 residues pruned to eliminate duplicates Z: 11 9.421 1.958 0.658 0.466 0.800 0.200 N 1.188 10 residues pruned to eliminate duplicates Z: 6 12.991 2.242 0.228 0.728 1.000 0.200 N 1.718 6 residues pruned to eliminate duplicates Z: 13 20.280 2.131 0.544 0.694 0.917 0.333 CB 1.625 26 residues pruned to eliminate duplicates Z: 11 23.061 2.310 0.861 0.666 0.900 0.400 CB 1.616 13 residues pruned to eliminate duplicates Z: 11 8.567 2.015 0.264 0.671 0.700 0.500 CB 1.298 8 residues pruned to eliminate duplicates Z: 9 12.431 2.131 0.376 0.786 1.000 0.750 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 5.054 2.120 0.246 0.501 0.500 0.375 CB 1.352 9 residues pruned to eliminate duplicates Z: 16 11.179 1.828 0.420 0.461 0.933 0.467 CB 1.240 16 residues pruned to eliminate duplicates Z: 9 7.451 2.059 0.353 0.425 1.000 0.625 CB 1.022 9 residues pruned to eliminate duplicates Z: 8 9.244 1.837 0.583 0.505 1.000 0.429 CA 1.195 13 residues pruned to eliminate duplicates Z: 8 9.124 1.817 0.322 0.703 1.000 0.571 CB 1.194 7 residues pruned to eliminate duplicates Z: 8 11.270 1.841 0.585 0.640 1.000 0.571 N 1.281 8 residues pruned to eliminate duplicates Z: 6 7.129 1.975 0.445 0.703 1.000 0.600 N 0.928 6 residues pruned to eliminate duplicates Z: 7 10.558 1.918 0.571 0.671 1.000 0.333 N 1.222 8 residues pruned to eliminate duplicates Z: 7 10.222 1.877 0.602 0.646 1.000 0.500 CA 1.211 7 residues pruned to eliminate duplicates Z: 7 11.960 2.002 0.613 0.366 1.000 0.333 N 1.747 7 residues pruned to eliminate duplicates Z: 7 7.031 2.019 0.209 0.566 0.667 0.500 O 1.656 7 residues pruned to eliminate duplicates Z: 8 8.959 1.902 0.596 0.570 0.857 0.571 CB 1.216 9 residues pruned to eliminate duplicates Z: 6 4.867 1.423 0.233 0.792 1.000 0.800 CB 0.961 Z: 7 9.522 1.521 0.606 0.831 1.000 0.667 O 1.196 6 residues pruned to eliminate duplicates Z: 6 10.382 1.599 0.799 0.715 1.000 0.800 O 1.328 6 residues pruned to eliminate duplicates Z: 8 9.716 1.634 0.583 0.648 0.857 0.571 CA 1.443 7 residues pruned to eliminate duplicates Z: 7 7.188 1.608 0.738 0.593 0.833 0.333 CB 1.153 7 residues pruned to eliminate duplicates Z: 6 4.145 1.898 0.268 0.373 0.800 0.400 N 1.103 6 residues pruned to eliminate duplicates Z: 8 3.733 1.654 0.460 0.470 0.714 0.286 N 0.843 8 residues pruned to eliminate duplicates Z: 9 5.129 1.558 0.213 0.516 0.875 0.750 CB 1.080 8 residues pruned to eliminate duplicates Z: 8 9.212 1.811 0.210 0.694 1.000 0.571 CB 1.331 10 residues pruned to eliminate duplicates Z: 7 15.333 2.391 0.440 0.681 1.000 0.667 CB 1.539 7 residues pruned to eliminate duplicates Z: 10 10.225 2.082 0.615 0.509 0.778 0.333 CB 1.291 10 residues pruned to eliminate duplicates Z: 8 17.263 2.051 0.769 0.591 1.000 0.286 CB 1.648 8 residues pruned to eliminate duplicates Z: 13 7.029 1.826 0.675 0.234 0.667 0.167 CB 1.356 13 residues pruned to eliminate duplicates Z: 8 14.168 2.307 0.491 0.647 0.714 0.429 N 1.900 8 residues pruned to eliminate duplicates Z: 8 10.775 2.246 0.537 0.717 0.714 0.571 N 1.357 8 residues pruned to eliminate duplicates Z: 9 12.127 2.388 0.191 0.583 1.000 0.625 CB 1.391 9 residues pruned to eliminate duplicates Z: 8 11.040 2.416 -0.015 0.606 1.000 0.429 CB 1.585 8 residues pruned to eliminate duplicates Z: 12 11.612 2.034 0.465 0.452 1.000 0.636 CB 1.234 9 residues pruned to eliminate duplicates Z: 8 19.545 2.492 0.452 0.850 1.000 0.714 CB 1.512 13 residues pruned to eliminate duplicates Z: 7 23.155 2.486 0.897 0.759 0.833 0.500 CB 1.912 7 residues pruned to eliminate duplicates Z: 11 13.391 2.171 0.435 0.637 1.000 0.400 CB 1.196 11 residues pruned to eliminate duplicates Z: 11 14.948 2.251 0.505 0.571 0.900 0.600 CB 1.447 11 residues pruned to eliminate duplicates Z: 8 18.865 2.478 0.652 0.689 1.000 0.429 CB 1.464 8 residues pruned to eliminate duplicates Z: 6 3.563 1.728 0.180 0.686 0.600 0.600 CB 1.099 Z: 8 2.937 1.531 0.243 0.654 0.857 0.571 CB 0.590 5 residues pruned to eliminate duplicates 6 1.822 1.552 0.195 0.593 0.600 0.400 O 0.670 ? Z: 6 5.770 1.639 0.408 0.743 0.800 0.400 O 1.125 6 residues pruned to eliminate duplicates Z: 6 2.291 1.538 0.240 0.535 0.600 0.400 O 0.865 6 residues pruned to eliminate duplicates Z: 8 2.461 1.593 0.356 0.244 0.714 0.286 N 0.810 9 residues pruned to eliminate duplicates 7 1.739 1.321 0.162 0.472 0.500 0.167 CB 0.951 ? Z: 11 16.832 2.126 0.347 0.719 1.000 0.800 CB 1.525 12 residues pruned to eliminate duplicates Z: 14 21.575 2.103 0.455 0.707 1.000 0.846 CB 1.621 11 residues pruned to eliminate duplicates Z: 13 15.893 2.132 0.615 0.632 0.917 0.500 CB 1.285 13 residues pruned to eliminate duplicates Z: 15 9.815 2.039 0.525 0.456 0.714 0.357 CB 1.236 15 residues pruned to eliminate duplicates Z: 11 10.286 2.286 0.277 0.559 0.800 0.500 CB 1.316 11 residues pruned to eliminate duplicates Z: 11 9.661 2.166 0.549 0.494 0.700 0.600 N 1.309 11 residues pruned to eliminate duplicates Z: 15 12.268 2.055 0.335 0.548 0.786 0.357 CB 1.452 15 residues pruned to eliminate duplicates Z: 14 13.288 2.219 0.341 0.624 0.846 0.385 CB 1.303 14 residues pruned to eliminate duplicates Z: 12 17.324 2.372 0.480 0.678 0.909 0.364 CB 1.390 13 residues pruned to eliminate duplicates Z: 15 12.394 1.629 0.458 0.751 1.000 0.429 CB 1.115 15 residues pruned to eliminate duplicates Z: 6 3.521 1.659 0.433 0.387 0.600 0.400 CB 1.245 4 residues pruned to eliminate duplicates Z: 6 7.243 1.527 0.465 0.642 1.000 0.400 CB 1.268 7 residues pruned to eliminate duplicates Z: 7 3.339 1.619 0.381 0.548 0.667 0.333 CB 0.873 7 residues pruned to eliminate duplicates Z: 7 9.689 1.823 1.091 0.498 0.833 0.500 CB 1.248 Z: 9 6.000 1.581 0.330 0.647 0.875 0.500 N 1.005 16 residues pruned to eliminate duplicates Z: 10 5.265 1.571 0.213 0.487 0.889 0.444 N 1.049 10 residues pruned to eliminate duplicates Z: 9 7.433 1.480 0.429 0.637 1.000 0.625 N 1.093 10 residues pruned to eliminate duplicates Z: 6 5.282 1.685 0.093 0.462 1.000 0.600 O 1.333 Z: 6 6.697 1.601 0.508 0.464 1.000 0.800 O 1.288 6 residues pruned to eliminate duplicates Z: 7 6.571 1.655 0.820 0.610 0.667 0.500 CB 1.203 Z: 7 5.601 1.621 0.881 0.696 0.667 0.333 CB 0.941 7 residues pruned to eliminate duplicates Z: 6 5.206 1.731 0.202 0.517 1.000 0.800 CB 1.099 6 residues pruned to eliminate duplicates Z: 6 7.933 1.750 0.597 0.654 0.800 0.400 CB 1.375 6 residues pruned to eliminate duplicates 157 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 6 E: 6 F: 8 G: 6 H: 7 I: 10 J: 14 K: 8 L: 9 M: 8 N: 8 O: 8 P: 8 Q: 15 R: 8 S: 7 CC for partial structure against native data = 10.15 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.537, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.622, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.626, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2925 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 532 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.554 2.269 0.377 0.784 1.000 0.800 N 1.065 B: 14 17.357 1.962 0.358 0.764 0.923 0.615 CB 1.547 6 residues pruned to eliminate duplicates C: 9 5.696 1.943 0.406 0.354 0.750 0.625 CB 1.150 D: 6 10.890 2.264 0.145 0.508 1.000 0.600 CB 1.865 7 residues pruned to eliminate duplicates E: 6 9.602 2.238 0.051 0.574 1.000 0.600 CB 1.701 F: 6 5.765 1.567 0.770 0.802 0.800 0.400 O 0.892 G: 10 8.601 1.668 0.552 0.545 0.889 0.333 CB 1.192 6 residues pruned to eliminate duplicates H: 7 10.396 1.896 0.423 0.766 1.000 0.667 CB 1.243 I: 13 15.761 2.174 0.201 0.727 0.917 0.667 CB 1.550 13 residues pruned to eliminate duplicates J: 6 9.445 1.934 0.321 0.569 1.000 0.600 N 1.548 K: 11 12.288 1.829 0.799 0.707 0.800 0.400 N 1.223 6 residues pruned to eliminate duplicates L: 12 18.037 2.025 0.447 0.820 0.909 0.727 CA 1.547 12 residues pruned to eliminate duplicates M: 10 4.156 1.500 0.237 0.366 0.889 0.444 CB 0.970 N: 9 4.010 1.526 0.376 0.409 0.750 0.375 CB 0.990 O: 7 4.296 1.639 0.257 0.460 0.833 0.333 CB 1.064 7 residues pruned to eliminate duplicates P: 7 3.749 1.793 0.080 0.389 0.667 0.500 CB 1.334 Q: 9 4.493 1.589 0.225 0.420 0.875 0.625 CB 1.014 R: 8 3.065 1.946 0.450 0.288 0.429 0.286 CB 1.215 S: 7 6.588 1.819 0.450 0.626 0.833 0.667 CB 1.087 T: 7 9.702 2.054 0.571 0.599 0.833 0.500 CB 1.340 U: 6 2.986 1.485 0.882 0.294 0.600 0.400 N 1.002 V: 9 6.952 1.522 0.363 0.741 0.875 0.750 N 1.091 9 residues pruned to eliminate duplicates W: 8 5.699 1.844 0.166 0.815 0.857 0.571 CB 0.889 X: 7 3.661 1.727 0.711 0.345 0.667 0.500 N 0.899 Y: 9 14.999 1.953 0.721 0.650 0.875 0.500 CB 1.569 10 residues pruned to eliminate duplicates Z: 8 4.388 1.706 0.002 0.587 0.714 0.571 CB 1.249 8 residues pruned to eliminate duplicates Z: 6 6.781 1.488 0.772 0.663 0.800 0.600 CB 1.236 7 residues pruned to eliminate duplicates Z: 9 5.302 2.051 0.339 0.385 0.750 0.625 CB 1.028 Z: 6 3.111 1.655 0.007 0.594 0.800 0.400 CB 0.954 6 residues pruned to eliminate duplicates Z: 6 2.374 1.138 0.575 0.454 0.800 0.600 CB 0.776 Z: 6 5.615 1.641 0.292 0.389 1.000 0.400 CB 1.332 Z: 10 2.691 1.378 0.357 0.210 0.556 0.222 CB 1.216 Z: 9 4.688 1.553 0.666 0.242 0.750 0.250 CB 1.151 Z: 9 6.093 1.662 0.685 0.185 0.875 0.750 CB 1.283 Z: 6 2.976 1.404 0.431 0.444 0.800 0.800 N 0.877 Z: 9 6.581 1.604 0.388 0.659 0.875 0.750 CB 1.031 9 residues pruned to eliminate duplicates Z: 9 9.606 1.609 0.310 0.802 1.000 0.750 N 1.237 Z: 7 8.860 1.901 0.317 0.758 0.833 0.667 CB 1.378 Z: 7 8.545 1.707 0.531 0.781 1.000 0.667 CB 1.042 Z: 6 10.965 1.958 0.703 0.528 0.800 0.800 O 1.787 6 residues pruned to eliminate duplicates Z: 7 10.726 1.848 0.362 0.724 1.000 0.667 CA 1.422 Z: 7 6.237 2.019 0.352 0.773 0.667 0.500 CB 1.099 6 1.318 1.452 0.056 0.421 0.800 0.400 CB 0.522 ? Z: 8 6.762 1.853 0.049 0.589 0.857 0.286 C 1.408 Z: 6 3.458 1.507 0.710 0.434 0.600 0.400 C 1.071 Z: 6 8.238 1.673 0.389 0.829 1.000 0.600 N 1.192 Z: 7 3.636 2.090 -0.277 0.751 0.833 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 6 3.889 1.730 0.544 0.420 0.800 0.600 CB 0.884 Z: 6 4.292 1.248 0.657 0.596 1.000 0.600 N 0.847 Z: 9 3.998 1.667 0.504 0.389 0.625 0.125 CB 1.014 Z: 6 4.495 2.117 0.163 0.520 1.000 0.600 CB 0.800 6 residues pruned to eliminate duplicates Z: 6 6.165 1.783 0.225 0.657 1.000 0.800 CB 1.091 Z: 7 5.225 1.637 0.546 0.310 0.833 0.500 CB 1.248 Z: 6 4.319 1.650 0.185 0.614 0.800 0.400 CB 1.109 6 residues pruned to eliminate duplicates Z: 8 10.839 2.050 0.216 0.549 1.000 0.429 CB 1.566 8 residues pruned to eliminate duplicates Z: 6 2.508 1.219 0.884 0.289 0.800 0.400 N 0.774 Z: 6 3.456 1.541 0.596 0.323 0.600 0.400 N 1.274 Z: 6 4.547 1.474 0.378 0.547 0.800 0.600 CB 1.195 Z: 6 5.928 1.944 0.502 0.347 0.800 0.600 CB 1.340 Z: 8 4.881 1.906 0.655 0.358 0.857 0.429 CB 0.795 Z: 7 7.854 1.832 0.315 0.642 0.833 0.500 N 1.399 7 residues pruned to eliminate duplicates Z: 10 3.365 1.605 0.619 0.201 0.556 0.444 CB 1.108 7 residues pruned to eliminate duplicates Z: 8 3.273 1.418 0.486 0.370 0.714 0.571 CB 0.945 6 1.404 1.772 0.339 0.749 0.800 0.600 CB 0.265 ? Z: 7 3.111 1.353 0.518 0.474 0.667 0.500 CB 0.953 Z: 8 4.712 1.295 0.400 0.578 0.857 0.857 CB 1.064 Z: 13 7.666 1.766 0.513 0.271 0.833 0.417 N 1.289 16 residues pruned to eliminate duplicates Z: 8 2.508 1.356 0.591 0.227 0.571 0.286 CB 1.057 Z: 9 3.754 1.863 0.061 0.524 0.750 0.625 CB 0.874 6 1.644 1.335 0.060 0.260 0.800 0.400 CB 0.855 ? Z: 6 4.946 1.633 1.041 0.605 0.800 0.800 N 0.751 Z: 9 14.497 2.213 0.666 0.617 0.750 0.500 CB 1.659 Z: 6 2.486 1.344 0.617 0.354 0.800 0.600 CB 0.749 Z: 8 5.812 1.618 0.388 0.629 1.000 0.571 N 0.866 Z: 8 3.128 1.525 0.508 0.322 0.714 0.571 CB 0.876 Z: 7 4.811 1.420 0.404 0.463 0.833 0.500 CB 1.228 Z: 6 4.466 1.365 0.913 0.470 0.800 0.600 N 0.986 Z: 6 3.460 1.293 0.844 0.293 0.800 0.600 CB 1.023 Z: 14 4.883 1.367 0.486 0.348 0.846 0.154 N 0.929 Z: 9 3.589 1.320 0.548 0.362 0.875 0.625 N 0.823 Z: 7 2.639 1.384 0.308 0.301 0.667 0.500 CB 1.115 7 1.374 1.043 0.210 0.298 1.000 0.333 C 0.558 ? Z: 8 3.277 1.714 0.393 0.411 0.571 0.429 N 0.996 Z: 8 2.925 1.700 0.290 0.238 0.714 0.429 CB 0.957 8 residues pruned to eliminate duplicates Z: 6 5.064 1.550 0.136 0.728 1.000 0.800 C 1.048 Z: 14 3.810 1.629 0.256 0.174 0.769 0.462 N 0.997 Z: 7 4.213 1.483 0.794 0.271 0.833 0.500 N 1.006 7 1.992 1.342 0.501 0.241 0.667 0.333 CB 0.817 ? Z: 9 3.818 1.326 0.437 0.368 0.750 0.250 N 1.087 6 1.689 1.052 0.362 0.457 0.800 0.800 N 0.688 ? Using tripeptides from previous cycle as seeds Z: 7 20.593 2.060 0.881 0.740 1.000 0.833 CB 1.749 Z: 9 16.235 2.041 0.554 0.739 1.000 0.500 N 1.461 7 residues pruned to eliminate duplicates Z: 9 19.074 2.181 0.656 0.796 1.000 0.625 N 1.440 9 residues pruned to eliminate duplicates Z: 8 12.507 1.932 0.805 0.549 0.857 0.857 N 1.507 8 residues pruned to eliminate duplicates Z: 6 7.797 1.948 0.247 0.531 1.000 0.000 CB 1.392 6 residues pruned to eliminate duplicates Z: 8 9.300 1.853 0.491 0.576 1.000 0.429 CB 1.183 8 residues pruned to eliminate duplicates Z: 7 5.848 1.380 0.600 0.686 1.000 0.667 CB 0.912 Z: 7 6.161 1.598 0.578 0.435 1.000 0.667 CA 1.067 7 residues pruned to eliminate duplicates 6 1.810 1.559 0.299 0.468 0.600 0.400 CB 0.688 ? Z: 6 4.063 1.203 0.853 0.459 1.000 0.600 CA 0.850 6 residues pruned to eliminate duplicates Z: 7 9.489 1.690 0.392 0.794 1.000 0.833 CB 1.272 7 residues pruned to eliminate duplicates Z: 7 9.250 1.689 0.422 0.750 1.000 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 6 7.805 1.591 0.456 0.742 1.000 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 6 5.451 1.745 0.313 0.590 1.000 0.400 CB 0.976 6 residues pruned to eliminate duplicates Z: 10 7.513 1.670 0.598 0.684 1.000 0.556 CB 0.793 7 residues pruned to eliminate duplicates Z: 6 6.634 1.632 0.323 0.626 1.000 0.800 N 1.219 6 residues pruned to eliminate duplicates Z: 6 6.299 1.651 0.314 0.632 1.000 0.800 N 1.147 6 residues pruned to eliminate duplicates Z: 7 4.064 1.647 0.297 0.617 0.833 0.833 CB 0.834 7 residues pruned to eliminate duplicates Z: 9 10.001 2.282 0.574 0.337 0.750 0.250 N 1.569 18 residues pruned to eliminate duplicates Z: 10 5.372 2.113 0.632 0.541 0.556 0.111 N 0.898 Z: 10 10.940 2.036 0.336 0.588 0.778 0.444 CA 1.584 17 residues pruned to eliminate duplicates Z: 14 14.940 1.906 0.315 0.693 0.923 0.692 CA 1.501 14 residues pruned to eliminate duplicates Z: 13 17.700 2.166 0.429 0.500 1.000 0.583 N 1.650 14 residues pruned to eliminate duplicates Z: 8 10.232 2.175 -0.027 0.818 0.857 0.857 CA 1.617 8 residues pruned to eliminate duplicates Z: 13 18.105 2.234 0.382 0.622 0.917 0.583 N 1.647 14 residues pruned to eliminate duplicates Z: 10 17.474 2.060 0.618 0.687 0.889 0.556 CB 1.656 9 residues pruned to eliminate duplicates Z: 10 13.329 2.194 0.260 0.727 0.889 0.667 CB 1.473 10 residues pruned to eliminate duplicates Z: 8 9.536 2.309 0.208 0.500 0.714 0.286 N 1.810 8 residues pruned to eliminate duplicates Z: 9 5.309 2.347 0.220 0.300 0.625 0.250 CB 1.311 9 residues pruned to eliminate duplicates Z: 13 19.291 1.955 0.532 0.812 1.000 0.667 CB 1.417 11 residues pruned to eliminate duplicates Z: 8 13.315 2.116 0.403 0.607 1.000 0.143 CB 1.532 7 residues pruned to eliminate duplicates Z: 8 7.257 1.872 0.146 0.624 0.857 0.286 N 1.327 8 residues pruned to eliminate duplicates Z: 9 8.736 2.130 0.605 0.497 0.750 0.250 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 9.908 2.118 0.427 0.457 0.857 0.286 N 1.511 8 residues pruned to eliminate duplicates Z: 8 13.392 2.240 0.546 0.576 0.857 0.286 CB 1.584 8 residues pruned to eliminate duplicates Z: 8 11.647 2.073 0.561 0.615 1.000 0.571 CB 1.220 8 residues pruned to eliminate duplicates Z: 6 7.242 1.898 0.782 0.429 0.800 0.600 CB 1.289 12 residues pruned to eliminate duplicates Z: 6 6.650 1.623 0.917 0.311 1.000 0.200 N 1.179 6 residues pruned to eliminate duplicates Z: 8 10.231 2.115 0.456 0.579 1.000 0.714 CB 1.164 7 residues pruned to eliminate duplicates Z: 7 5.794 1.454 0.638 0.712 0.833 0.500 CB 0.984 Z: 7 5.359 1.393 0.847 0.538 0.667 0.333 N 1.228 7 residues pruned to eliminate duplicates Z: 8 9.155 1.619 0.757 0.586 0.857 0.571 CB 1.306 7 residues pruned to eliminate duplicates Z: 8 8.517 1.717 0.604 0.660 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 6 6.511 2.220 0.278 0.248 0.800 0.600 CB 1.716 6 residues pruned to eliminate duplicates Z: 8 10.716 2.148 0.533 0.621 0.714 0.571 CB 1.536 8 residues pruned to eliminate duplicates Z: 9 11.137 1.845 0.891 0.591 0.875 0.625 N 1.182 8 residues pruned to eliminate duplicates Z: 9 12.894 1.742 0.733 0.712 0.875 0.375 N 1.423 7 residues pruned to eliminate duplicates Z: 7 18.197 2.079 0.848 0.857 0.833 0.500 N 1.709 8 residues pruned to eliminate duplicates Z: 7 18.610 2.065 0.690 0.787 1.000 0.667 N 1.692 10 residues pruned to eliminate duplicates Z: 6 12.889 1.852 0.846 0.827 1.000 0.600 CB 1.271 6 residues pruned to eliminate duplicates Z: 8 10.782 2.206 0.604 0.647 1.000 0.714 CB 1.004 7 residues pruned to eliminate duplicates Z: 8 10.448 1.983 0.446 0.699 1.000 0.857 CB 1.148 7 residues pruned to eliminate duplicates Z: 8 10.003 1.867 0.611 0.716 1.000 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 9 11.154 1.938 0.550 0.687 1.000 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 5.122 1.756 0.031 0.511 0.750 0.250 O 1.320 9 residues pruned to eliminate duplicates Z: 11 6.913 1.918 0.436 0.376 0.700 0.500 CB 1.294 11 residues pruned to eliminate duplicates Z: 9 6.290 1.942 0.586 0.415 0.625 0.500 CB 1.262 9 residues pruned to eliminate duplicates Z: 13 3.824 1.735 0.518 0.265 0.500 0.250 CB 1.095 13 residues pruned to eliminate duplicates Z: 6 3.451 1.898 -0.110 0.315 0.800 0.200 CB 1.402 Z: 9 10.640 1.888 0.473 0.689 0.750 0.500 O 1.517 14 residues pruned to eliminate duplicates Z: 15 21.473 2.180 0.490 0.721 1.000 0.714 CB 1.446 23 residues pruned to eliminate duplicates Z: 12 25.625 2.306 0.528 0.725 1.000 0.727 CB 1.789 14 residues pruned to eliminate duplicates Z: 12 25.733 2.314 0.482 0.729 1.000 0.818 CB 1.841 12 residues pruned to eliminate duplicates Z: 12 25.361 2.365 0.668 0.697 0.909 0.727 CB 1.781 12 residues pruned to eliminate duplicates Z: 14 21.084 2.294 0.590 0.591 0.846 0.385 CB 1.737 12 residues pruned to eliminate duplicates Z: 12 21.129 2.360 0.364 0.683 0.909 0.455 CB 1.841 12 residues pruned to eliminate duplicates Z: 15 22.366 2.318 0.477 0.590 0.857 0.357 CB 1.869 15 residues pruned to eliminate duplicates Z: 13 18.700 2.401 0.380 0.542 0.833 0.417 CB 1.876 13 residues pruned to eliminate duplicates Z: 17 20.192 2.217 0.589 0.530 0.812 0.438 CB 1.713 17 residues pruned to eliminate duplicates Z: 16 19.652 2.216 0.508 0.549 0.800 0.200 CB 1.810 16 residues pruned to eliminate duplicates Z: 15 18.691 2.329 0.389 0.575 0.786 0.500 CB 1.828 15 residues pruned to eliminate duplicates Z: 15 11.478 2.122 0.233 0.518 0.786 0.429 CB 1.465 15 residues pruned to eliminate duplicates Z: 7 9.555 1.856 0.484 0.517 1.000 0.667 CB 1.392 6 residues pruned to eliminate duplicates Z: 8 13.879 1.690 0.950 0.798 1.000 0.857 CB 1.227 8 residues pruned to eliminate duplicates Z: 7 11.694 1.786 0.699 0.713 1.000 0.667 CB 1.297 7 residues pruned to eliminate duplicates Z: 7 6.400 1.614 0.527 0.608 0.833 0.500 N 1.148 Z: 6 10.887 1.871 0.509 0.796 1.000 0.800 N 1.331 Z: 7 7.828 1.801 0.643 0.616 0.833 0.667 CB 1.161 5 residues pruned to eliminate duplicates Z: 7 6.508 1.731 0.243 0.678 1.000 0.333 N 1.048 7 residues pruned to eliminate duplicates Z: 9 2.642 1.655 0.103 0.275 0.625 0.250 CB 1.057 9 residues pruned to eliminate duplicates Z: 7 2.515 1.661 0.519 0.206 0.833 0.500 CB 0.692 7 residues pruned to eliminate duplicates 165 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 6 F: 9 G: 9 H: 9 I: 10 J: 16 K: 8 L: 9 M: 8 N: 7 O: 9 P: 10 Q: 15 R: 8 S: 8 CC for partial structure against native data = 10.93 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.510, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.598, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2923 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 532 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 15.727 2.208 0.808 0.591 0.778 0.444 CB 1.547 B: 9 10.004 2.197 0.417 0.417 0.875 0.375 CB 1.416 C: 8 4.629 1.639 0.425 0.435 0.714 0.429 C 1.122 D: 8 5.669 2.257 0.170 0.772 0.714 0.571 CB 0.894 E: 7 13.924 2.229 0.445 0.809 1.000 0.667 CB 1.348 F: 8 4.206 1.685 0.789 0.157 0.857 0.286 CB 0.936 G: 7 9.509 1.978 0.632 0.693 0.833 0.500 CB 1.209 H: 9 6.279 2.175 0.204 0.389 0.750 0.500 CB 1.272 9 residues pruned to eliminate duplicates I: 8 8.883 1.813 0.173 0.691 1.000 0.857 CB 1.327 J: 7 6.370 2.182 0.123 0.847 1.000 1.000 CB 0.788 K: 8 9.377 1.559 0.611 0.718 1.000 0.857 CB 1.158 L: 12 6.199 1.884 0.177 0.420 0.727 0.636 CB 1.260 M: 14 15.525 2.059 0.350 0.629 0.923 0.538 CB 1.487 10 residues pruned to eliminate duplicates N: 6 2.614 1.536 -0.121 0.332 0.800 0.200 CA 1.300 O: 6 8.648 2.086 0.407 0.563 0.800 0.400 CB 1.550 P: 7 5.225 1.786 0.414 0.649 0.667 0.333 CB 1.102 Q: 10 4.473 1.696 0.011 0.448 0.889 0.333 CB 1.032 R: 7 6.618 1.925 0.316 0.566 1.000 0.500 CB 1.001 7 residues pruned to eliminate duplicates S: 6 4.834 1.982 0.516 0.811 1.000 0.800 CB 0.549 T: 8 5.329 1.818 0.167 0.537 0.857 0.714 CB 1.068 U: 7 4.424 1.729 0.336 0.401 0.833 0.833 CB 1.041 V: 9 10.820 2.131 0.400 0.770 0.875 0.500 CB 1.154 W: 8 9.387 1.984 0.754 0.407 0.857 0.143 CB 1.311 X: 9 8.075 1.758 0.042 0.701 0.875 0.625 O 1.483 Y: 6 3.172 1.646 0.058 0.649 0.600 0.600 O 1.181 6 residues pruned to eliminate duplicates Z: 6 9.102 2.241 0.146 0.604 1.000 0.400 CB 1.435 6 residues pruned to eliminate duplicates Z: 7 4.194 1.769 -0.139 0.576 0.833 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 8 8.230 1.989 0.204 0.685 1.000 0.571 CB 1.096 9 residues pruned to eliminate duplicates Z: 10 6.690 1.667 0.083 0.746 0.889 0.778 CB 1.115 Z: 9 4.431 1.631 0.332 0.337 0.750 0.500 CB 1.149 Z: 9 2.532 1.320 0.644 0.325 0.500 0.500 N 1.000 Z: 12 13.462 1.965 0.719 0.555 0.909 0.455 N 1.253 Z: 13 22.296 2.079 0.419 0.765 1.000 0.667 CB 1.725 28 residues pruned to eliminate duplicates Z: 6 4.332 1.572 1.589 0.419 0.800 0.800 CB 0.647 Z: 8 5.092 1.627 0.327 0.473 0.857 0.571 CB 1.068 8 residues pruned to eliminate duplicates Z: 13 22.968 2.018 0.777 0.784 1.000 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 7 5.953 1.774 0.156 0.734 1.000 0.500 CB 0.960 7 residues pruned to eliminate duplicates Z: 8 6.471 1.576 0.213 0.650 0.857 0.714 CB 1.298 8 residues pruned to eliminate duplicates Z: 6 6.900 2.052 -0.177 0.768 1.000 0.800 CB 1.442 6 residues pruned to eliminate duplicates Z: 9 8.654 1.915 0.388 0.388 1.000 0.625 CB 1.296 9 residues pruned to eliminate duplicates Z: 17 8.036 1.746 0.500 0.312 0.812 0.500 CB 1.163 17 residues pruned to eliminate duplicates Z: 7 3.522 1.606 -0.068 0.713 1.000 0.667 N 0.792 6 residues pruned to eliminate duplicates Z: 8 3.289 1.651 0.442 0.442 0.571 0.571 CB 0.970 8 residues pruned to eliminate duplicates Z: 6 4.770 1.779 0.518 0.512 0.800 0.400 CB 0.976 Z: 9 6.754 1.936 0.258 0.568 0.875 0.500 CB 1.049 Z: 7 7.275 2.074 0.471 0.807 0.667 0.333 CB 1.118 Z: 6 5.318 2.138 0.277 0.536 0.800 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 8 7.959 1.902 0.689 0.623 0.714 0.714 CB 1.168 Z: 11 5.664 1.789 0.810 0.505 0.800 0.500 CB 0.688 8 residues pruned to eliminate duplicates Z: 9 5.628 1.903 0.038 0.632 1.000 0.750 CB 0.889 9 residues pruned to eliminate duplicates Z: 7 5.715 1.707 0.817 0.649 0.833 0.667 CB 0.786 Z: 9 5.061 1.556 0.200 0.461 0.875 0.250 CB 1.140 Z: 6 6.166 1.685 0.468 0.837 0.800 0.600 CB 1.042 7 residues pruned to eliminate duplicates Z: 8 12.160 2.061 0.205 0.686 1.000 0.571 CB 1.561 Z: 6 5.548 1.633 0.938 0.198 0.800 0.400 N 1.403 Z: 10 8.865 1.589 0.404 0.720 0.889 0.667 CB 1.221 10 residues pruned to eliminate duplicates 6 0.894 1.312 -0.091 0.360 1.000 0.800 CB 0.390 ? Z: 7 8.164 2.040 0.198 0.831 0.833 0.833 CB 1.230 6 residues pruned to eliminate duplicates Z: 7 6.273 1.700 0.077 0.653 1.000 0.500 CB 1.213 10 residues pruned to eliminate duplicates Z: 8 7.036 1.954 0.432 0.582 1.000 0.429 N 0.878 Z: 9 14.415 2.220 0.607 0.755 1.000 0.750 CB 1.139 7 residues pruned to eliminate duplicates Z: 7 11.178 1.835 0.864 0.774 0.833 0.667 CB 1.257 7 residues pruned to eliminate duplicates Z: 8 2.966 1.841 -0.261 0.711 0.714 0.714 CB 0.953 Z: 8 19.280 2.454 0.731 0.737 1.000 0.571 CB 1.386 7 residues pruned to eliminate duplicates Z: 6 8.340 1.817 0.428 0.643 1.000 0.800 CB 1.258 Z: 18 4.437 1.689 0.355 0.309 0.588 0.176 CB 0.988 17 residues pruned to eliminate duplicates Z: 7 5.809 2.362 0.153 0.390 0.667 0.500 CB 1.467 7 residues pruned to eliminate duplicates Z: 6 9.334 1.801 0.626 0.666 1.000 0.600 CB 1.224 5 residues pruned to eliminate duplicates Z: 6 2.112 1.663 0.115 0.290 0.600 0.600 N 1.075 Z: 16 4.374 1.431 0.216 0.282 0.933 0.333 CB 0.889 Z: 9 3.965 1.722 0.199 0.336 0.750 0.375 CB 1.083 Z: 7 3.850 1.714 0.170 0.669 0.833 0.667 CB 0.804 6 residues pruned to eliminate duplicates Z: 8 3.714 1.703 0.189 0.444 0.714 0.429 CB 1.029 8 residues pruned to eliminate duplicates Z: 7 11.363 1.965 0.441 0.410 1.000 0.500 CB 1.799 7 residues pruned to eliminate duplicates Z: 7 7.000 1.501 0.847 0.563 0.833 0.667 CB 1.164 Z: 10 6.658 1.645 0.604 0.636 0.778 0.556 CB 0.952 10 residues pruned to eliminate duplicates Z: 9 4.093 1.938 0.180 0.354 0.750 0.500 CB 0.988 9 residues pruned to eliminate duplicates Z: 14 10.398 1.960 0.411 0.392 0.846 0.692 CB 1.381 8 residues pruned to eliminate duplicates Z: 6 3.082 1.791 0.350 0.792 0.800 0.800 CB 0.551 Z: 9 16.209 1.982 0.435 0.642 1.000 0.625 N 1.765 9 residues pruned to eliminate duplicates Z: 8 9.066 1.999 0.499 0.486 0.857 0.714 CB 1.354 Z: 8 4.237 1.470 0.821 0.294 0.714 0.571 CB 1.055 Z: 7 5.245 1.852 0.301 0.305 1.000 0.333 CB 1.105 9 residues pruned to eliminate duplicates Z: 11 4.427 1.717 0.361 0.347 0.600 0.400 CB 1.178 11 residues pruned to eliminate duplicates Z: 8 2.603 1.416 -0.041 0.413 0.857 0.571 O 0.925 Z: 7 5.369 1.411 0.945 0.443 0.667 0.167 N 1.271 Z: 15 9.743 1.947 0.308 0.416 0.857 0.286 CB 1.303 17 residues pruned to eliminate duplicates Z: 7 4.006 1.931 0.162 0.287 0.833 0.333 CB 1.111 Z: 7 4.348 1.910 0.209 0.716 0.833 0.667 N 0.759 Z: 7 3.881 1.733 0.454 0.205 0.667 0.500 C 1.337 Z: 7 3.173 1.262 0.613 0.366 0.833 0.667 CB 0.881 Z: 7 5.258 1.691 0.209 0.474 1.000 0.667 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 3.181 1.550 0.480 0.528 0.833 0.500 CB 0.661 4 residues pruned to eliminate duplicates 7 1.525 1.392 -0.115 0.378 1.000 0.667 N 0.576 ? Z: 10 7.280 1.735 0.412 0.409 0.889 0.667 CB 1.226 Z: 8 3.946 1.541 0.589 0.335 0.714 0.429 N 1.022 8 residues pruned to eliminate duplicates Z: 7 2.783 1.694 -0.031 0.663 0.833 0.667 CB 0.714 Z: 6 4.483 1.334 0.747 0.682 0.800 0.400 O 0.910 Z: 11 4.552 1.728 0.191 0.356 0.700 0.400 N 1.168 Z: 8 4.332 1.671 0.581 0.447 0.714 0.571 N 0.916 6 1.453 0.925 1.068 0.563 0.800 0.600 C 0.399 ? Z: 9 4.153 1.512 0.063 0.487 0.875 0.750 N 1.058 Z: 7 2.788 1.595 0.228 0.383 0.833 0.667 CB 0.790 Z: 6 2.018 1.621 0.390 0.348 0.600 0.600 CB 0.787 Z: 7 4.109 1.742 0.643 0.315 0.667 0.167 O 1.079 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.536 1.903 -0.020 0.599 1.000 0.833 CB 1.502 7 residues pruned to eliminate duplicates Z: 6 6.972 2.005 0.233 0.584 0.800 0.400 CB 1.456 6 residues pruned to eliminate duplicates Z: 8 8.869 1.866 0.042 0.722 1.000 0.714 N 1.410 9 residues pruned to eliminate duplicates Z: 8 8.414 1.551 0.698 0.649 1.000 0.571 N 1.051 8 residues pruned to eliminate duplicates Z: 6 10.566 1.858 0.589 0.619 1.000 0.800 N 1.429 6 residues pruned to eliminate duplicates Z: 7 4.766 1.550 0.418 0.411 0.833 0.333 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 11.231 1.884 0.600 0.600 1.000 0.400 CB 1.515 6 residues pruned to eliminate duplicates Z: 7 6.356 1.815 0.455 0.388 0.833 0.500 CB 1.328 Z: 6 4.928 1.802 0.004 0.433 1.000 0.400 N 1.305 3 residues pruned to eliminate duplicates Z: 9 16.281 1.951 0.784 0.484 1.000 0.500 CA 1.681 8 residues pruned to eliminate duplicates Z: 10 16.764 2.183 0.485 0.692 1.000 0.667 CB 1.446 9 residues pruned to eliminate duplicates Z: 9 24.133 2.317 0.926 0.697 1.000 0.500 CB 1.596 9 residues pruned to eliminate duplicates Z: 9 22.836 2.348 0.734 0.686 1.000 0.625 CB 1.671 9 residues pruned to eliminate duplicates Z: 9 21.327 2.332 0.637 0.669 1.000 0.375 CB 1.689 9 residues pruned to eliminate duplicates Z: 12 6.749 1.726 0.591 0.321 0.636 0.455 CB 1.417 5 residues pruned to eliminate duplicates Z: 9 12.951 2.199 0.358 0.596 0.875 0.625 CB 1.599 9 residues pruned to eliminate duplicates Z: 10 3.711 1.528 0.590 0.171 0.778 0.444 CB 0.975 8 residues pruned to eliminate duplicates Z: 6 3.900 1.630 0.267 0.457 0.800 0.400 CB 1.103 6 residues pruned to eliminate duplicates Z: 11 5.839 1.813 0.305 0.411 0.900 0.400 CB 0.951 11 residues pruned to eliminate duplicates Z: 7 7.119 1.836 0.223 0.774 0.833 0.833 CB 1.219 7 residues pruned to eliminate duplicates Z: 6 10.012 2.040 0.549 0.698 1.000 0.800 CB 1.183 6 residues pruned to eliminate duplicates Z: 8 6.033 1.690 0.325 0.662 1.000 0.571 CB 0.877 8 residues pruned to eliminate duplicates Z: 12 9.222 1.673 0.725 0.568 1.000 0.636 CB 0.903 11 residues pruned to eliminate duplicates Z: 7 4.831 1.678 0.252 0.472 1.000 0.500 CB 0.966 7 residues pruned to eliminate duplicates Z: 9 9.017 1.880 0.455 0.611 1.000 0.750 CB 1.050 9 residues pruned to eliminate duplicates Z: 10 8.111 1.832 0.535 0.526 0.889 0.333 CB 1.054 10 residues pruned to eliminate duplicates Z: 14 10.685 2.103 0.527 0.511 0.769 0.308 N 1.186 21 residues pruned to eliminate duplicates Z: 8 6.961 2.044 0.567 0.434 0.714 0.286 N 1.231 Z: 16 23.809 1.984 0.571 0.800 1.000 0.733 CB 1.517 20 residues pruned to eliminate duplicates Z: 13 17.249 2.278 0.552 0.725 0.750 0.417 CB 1.532 13 residues pruned to eliminate duplicates Z: 11 22.346 2.396 0.648 0.617 0.900 0.400 CA 1.780 11 residues pruned to eliminate duplicates Z: 12 17.160 2.059 0.442 0.806 0.818 0.727 CB 1.631 13 residues pruned to eliminate duplicates Z: 9 15.477 2.202 0.447 0.700 0.875 0.750 CA 1.636 9 residues pruned to eliminate duplicates Z: 13 20.794 2.247 0.640 0.678 0.833 0.500 N 1.658 13 residues pruned to eliminate duplicates Z: 7 4.771 2.322 0.001 0.306 0.833 0.333 N 1.247 7 residues pruned to eliminate duplicates Z: 9 10.308 2.170 0.519 0.650 0.625 0.250 CB 1.538 9 residues pruned to eliminate duplicates Z: 13 12.193 2.158 0.610 0.636 0.667 0.333 N 1.338 13 residues pruned to eliminate duplicates Z: 9 14.499 2.110 0.475 0.711 1.000 0.625 N 1.360 9 residues pruned to eliminate duplicates Z: 11 7.710 2.090 0.312 0.532 0.700 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 11 13.114 2.072 0.478 0.643 0.900 0.500 CB 1.317 11 residues pruned to eliminate duplicates Z: 7 9.902 2.216 0.288 0.620 1.000 0.167 N 1.264 Z: 9 9.128 1.992 0.398 0.524 1.000 0.250 N 1.132 31 residues pruned to eliminate duplicates Z: 7 10.655 2.070 0.367 0.599 1.000 0.333 CB 1.398 7 residues pruned to eliminate duplicates Z: 9 12.506 1.899 0.554 0.700 1.000 1.000 N 1.249 8 residues pruned to eliminate duplicates Z: 8 11.529 2.210 0.595 0.628 0.857 0.429 N 1.279 9 residues pruned to eliminate duplicates Z: 7 11.929 2.200 0.546 0.570 1.000 0.500 N 1.338 7 residues pruned to eliminate duplicates Z: 6 6.007 1.824 0.576 0.252 0.800 0.200 O 1.554 6 residues pruned to eliminate duplicates Z: 9 11.390 2.238 0.524 0.520 0.875 0.750 CB 1.323 9 residues pruned to eliminate duplicates Z: 9 8.145 1.898 0.675 0.603 0.625 0.375 CB 1.314 Z: 7 10.250 1.607 0.736 0.706 1.000 0.833 N 1.244 7 residues pruned to eliminate duplicates Z: 10 7.026 1.776 0.672 0.458 0.667 0.444 CB 1.235 10 residues pruned to eliminate duplicates Z: 9 9.054 1.915 0.543 0.607 0.750 0.375 CB 1.306 9 residues pruned to eliminate duplicates Z: 9 8.741 1.905 0.654 0.588 0.750 0.250 CB 1.201 9 residues pruned to eliminate duplicates Z: 11 7.096 1.713 0.685 0.420 0.700 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 8 10.868 2.007 0.447 0.546 0.857 0.429 N 1.577 Z: 8 15.561 2.115 0.325 0.832 1.000 0.857 CB 1.575 8 residues pruned to eliminate duplicates Z: 8 12.677 2.136 0.299 0.676 0.857 0.571 CB 1.713 32 residues pruned to eliminate duplicates Z: 8 8.207 2.079 0.095 0.628 0.714 0.429 CB 1.691 8 residues pruned to eliminate duplicates Z: 10 7.818 1.842 0.281 0.620 0.778 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 7 7.178 2.346 0.522 0.682 0.833 0.500 CB 0.833 7 residues pruned to eliminate duplicates Z: 7 11.768 2.348 0.551 0.710 1.000 0.833 CB 1.091 7 residues pruned to eliminate duplicates Z: 9 5.273 1.764 0.741 0.486 0.750 0.625 CB 0.821 8 residues pruned to eliminate duplicates Z: 9 15.996 2.254 0.501 0.719 1.000 0.625 CB 1.371 9 residues pruned to eliminate duplicates Z: 9 10.906 2.121 0.473 0.610 0.875 0.625 CB 1.270 11 residues pruned to eliminate duplicates Z: 9 15.645 2.250 0.653 0.697 1.000 0.500 CB 1.243 8 residues pruned to eliminate duplicates Z: 8 14.417 2.191 0.763 0.681 1.000 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 10 11.585 1.798 0.303 0.725 1.000 0.556 CB 1.346 Z: 10 10.770 1.818 0.435 0.815 0.889 0.889 CB 1.178 10 residues pruned to eliminate duplicates Z: 8 7.508 1.846 0.432 0.524 0.857 0.714 CB 1.223 8 residues pruned to eliminate duplicates Z: 9 4.596 1.774 0.412 0.462 0.625 0.250 CB 1.079 9 residues pruned to eliminate duplicates Z: 14 17.345 2.256 0.572 0.522 0.769 0.308 CB 1.725 13 residues pruned to eliminate duplicates Z: 9 17.541 2.314 0.248 0.736 1.000 0.875 CB 1.737 9 residues pruned to eliminate duplicates Z: 15 13.325 2.100 0.463 0.407 0.786 0.500 CB 1.628 15 residues pruned to eliminate duplicates Z: 12 18.578 2.258 0.701 0.600 0.818 0.364 CB 1.620 17 residues pruned to eliminate duplicates Z: 9 15.060 2.482 0.512 0.695 0.750 0.500 CB 1.582 9 residues pruned to eliminate duplicates Z: 13 17.476 2.277 0.607 0.454 0.833 0.500 CB 1.734 14 residues pruned to eliminate duplicates Z: 11 16.178 2.259 0.492 0.673 0.800 0.500 CB 1.617 13 residues pruned to eliminate duplicates Z: 13 14.310 2.208 0.429 0.583 0.833 0.500 CB 1.451 12 residues pruned to eliminate duplicates Z: 12 13.634 2.281 0.451 0.524 0.818 0.273 CB 1.483 12 residues pruned to eliminate duplicates Z: 15 21.670 2.194 0.553 0.569 0.929 0.357 CB 1.712 12 residues pruned to eliminate duplicates Z: 11 14.684 2.251 0.327 0.668 0.900 0.300 CB 1.480 11 residues pruned to eliminate duplicates Z: 6 3.202 1.868 -0.151 0.252 0.800 0.000 CB 1.500 6 residues pruned to eliminate duplicates Z: 7 11.639 1.967 0.417 0.715 0.833 0.500 CA 1.684 Z: 9 14.068 1.765 0.665 0.743 0.875 0.375 CB 1.556 7 residues pruned to eliminate duplicates Z: 7 10.088 1.783 0.538 0.690 0.833 0.833 N 1.515 7 residues pruned to eliminate duplicates Z: 9 7.140 1.789 0.454 0.553 0.875 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 7 13.373 2.142 0.362 0.637 1.000 0.500 CA 1.646 7 residues pruned to eliminate duplicates Z: 7 13.387 2.126 0.586 0.702 0.833 0.500 CB 1.617 8 residues pruned to eliminate duplicates Z: 8 13.275 1.887 0.413 0.757 1.000 0.571 CB 1.497 Z: 7 9.627 1.961 0.362 0.687 0.833 0.667 N 1.487 7 residues pruned to eliminate duplicates Z: 8 7.398 1.777 0.581 0.590 0.714 0.429 N 1.279 8 residues pruned to eliminate duplicates Z: 7 7.958 1.885 0.532 0.724 0.833 0.500 N 1.103 7 residues pruned to eliminate duplicates Z: 8 8.172 1.863 0.452 0.478 0.857 0.714 N 1.362 8 residues pruned to eliminate duplicates Z: 8 9.026 1.924 0.191 0.688 1.000 0.714 CB 1.254 8 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 7 D: 12 E: 9 F: 7 G: 8 H: 10 I: 10 J: 11 K: 11 L: 17 M: 8 N: 9 O: 8 P: 9 Q: 16 R: 8 S: 8 CC for partial structure against native data = 10.40 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.542, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.625, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.643, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.630, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2960 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.277 2.132 0.369 0.602 0.800 0.500 CB 1.264 B: 6 6.588 2.097 0.133 0.719 0.800 0.600 CB 1.272 C: 11 15.244 2.075 0.688 0.703 0.800 0.700 CB 1.430 11 residues pruned to eliminate duplicates D: 7 4.245 2.373 0.255 0.276 0.500 0.333 CB 1.499 E: 8 7.799 2.082 0.139 0.425 1.000 0.714 CB 1.345 F: 7 6.320 1.945 0.327 0.817 0.833 0.667 CB 0.911 7 residues pruned to eliminate duplicates G: 6 3.519 1.565 0.207 0.458 0.800 0.600 CB 1.087 H: 8 11.010 1.960 0.580 0.574 0.857 0.571 CB 1.460 6 residues pruned to eliminate duplicates I: 12 17.639 2.028 0.361 0.819 1.000 0.909 CB 1.461 J: 7 8.224 1.721 0.216 0.655 1.000 0.833 N 1.388 K: 7 15.145 1.982 0.517 0.784 1.000 1.000 CB 1.602 L: 7 7.474 1.714 0.507 0.607 1.000 0.500 CB 1.067 M: 7 3.453 1.769 0.406 0.796 1.000 0.667 CB 0.437 N: 6 2.679 1.668 0.220 0.278 0.600 0.400 N 1.261 O: 7 7.676 2.318 0.371 0.516 0.833 0.667 CB 1.165 P: 6 2.491 1.543 0.205 0.721 0.600 0.600 CB 0.818 Q: 11 11.401 1.904 0.081 0.736 1.000 0.500 CB 1.417 11 residues pruned to eliminate duplicates R: 6 3.096 1.493 0.356 0.846 0.800 0.800 CB 0.635 6 residues pruned to eliminate duplicates S: 8 15.608 1.941 0.469 0.887 1.000 1.000 CB 1.492 T: 7 15.133 1.969 0.391 0.776 1.000 0.833 O 1.769 7 residues pruned to eliminate duplicates U: 16 5.876 1.762 0.257 0.251 0.733 0.333 CB 1.244 V: 6 3.765 1.550 0.142 0.415 1.000 0.400 CB 1.039 W: 7 5.686 1.793 0.223 0.621 0.667 0.500 CB 1.415 6 residues pruned to eliminate duplicates X: 8 9.509 1.646 0.479 0.775 0.857 0.429 O 1.352 Y: 9 16.586 2.214 0.209 0.808 0.875 0.875 CB 1.913 9 residues pruned to eliminate duplicates Z: 6 3.677 1.653 -0.065 0.296 1.000 0.600 C 1.336 Z: 9 4.947 1.737 0.557 0.431 0.750 0.625 CB 0.926 Z: 9 14.285 2.536 0.204 0.687 0.875 0.625 CB 1.593 9 residues pruned to eliminate duplicates Z: 7 4.630 1.740 0.555 0.462 0.667 0.500 CB 1.090 Z: 12 5.873 1.749 0.339 0.435 0.727 0.455 CB 1.112 Z: 12 16.007 1.863 0.472 0.826 1.000 0.727 CB 1.327 12 residues pruned to eliminate duplicates Z: 6 3.640 1.554 0.622 0.719 0.600 0.400 CB 0.882 6 residues pruned to eliminate duplicates Z: 8 12.508 1.992 0.418 0.814 0.857 0.429 N 1.486 8 residues pruned to eliminate duplicates Z: 9 3.458 1.793 0.713 0.218 0.375 0.250 CA 1.479 Z: 7 5.618 1.876 0.140 0.753 1.000 0.833 CB 0.855 Z: 14 15.877 1.750 0.441 0.797 0.923 0.846 N 1.458 14 residues pruned to eliminate duplicates Z: 7 2.420 1.548 0.623 0.240 0.500 0.333 CB 1.064 Z: 8 11.760 2.133 0.114 0.653 1.000 0.571 N 1.622 8 residues pruned to eliminate duplicates Z: 10 4.407 1.602 0.643 0.300 0.667 0.444 CB 1.046 Z: 10 9.782 2.129 0.567 0.381 0.778 0.444 CB 1.427 16 residues pruned to eliminate duplicates 6 1.250 1.509 0.632 0.292 0.400 0.400 CB 0.717 ? Z: 6 8.546 1.736 0.447 0.744 1.000 1.000 N 1.222 Z: 6 4.278 1.523 0.071 0.601 1.000 0.600 CB 1.065 6 1.726 1.240 0.641 0.339 0.600 0.600 CB 0.753 ? Z: 7 10.470 1.757 0.197 0.871 1.000 0.833 N 1.482 5 residues pruned to eliminate duplicates Z: 7 8.553 2.120 0.243 0.712 0.833 0.667 CB 1.312 8 residues pruned to eliminate duplicates 6 1.429 1.365 0.503 0.438 0.600 0.400 O 0.554 ? Z: 7 6.373 1.622 0.535 0.670 1.000 0.833 CB 0.893 Z: 14 9.338 2.073 0.447 0.352 0.769 0.462 CB 1.317 14 residues pruned to eliminate duplicates Z: 6 6.879 1.743 0.301 0.772 0.800 0.600 CB 1.333 Z: 9 6.957 2.036 0.010 0.522 1.000 0.500 N 1.170 7 residues pruned to eliminate duplicates Z: 9 5.191 1.440 0.413 0.584 0.875 0.500 CB 0.951 Z: 11 9.170 1.990 -0.121 0.858 0.800 0.800 CB 1.527 11 residues pruned to eliminate duplicates Z: 8 7.310 1.786 0.085 0.810 1.000 0.857 CB 1.088 15 residues pruned to eliminate duplicates Z: 6 2.377 1.748 0.546 0.166 0.800 0.400 CB 0.739 Z: 7 16.437 2.153 0.724 0.666 1.000 0.667 CB 1.551 Z: 6 5.566 1.512 0.544 0.452 0.800 0.600 O 1.401 Z: 7 8.096 2.142 0.835 0.655 1.000 0.500 CB 0.728 6 residues pruned to eliminate duplicates Z: 6 3.937 1.051 0.579 0.849 1.000 0.600 N 0.787 Z: 8 3.567 1.420 0.492 0.406 0.714 0.286 CB 0.982 Z: 8 2.714 1.773 0.025 0.321 0.857 0.143 CB 0.802 8 residues pruned to eliminate duplicates 7 0.651 1.353 0.161 0.246 0.333 0.333 CB 0.681 ? Z: 7 2.847 1.268 0.379 0.320 0.833 0.500 CA 0.973 Z: 9 2.957 1.649 0.393 0.300 0.500 0.250 O 1.137 Z: 9 6.931 2.095 0.309 0.328 0.875 0.750 CB 1.233 Z: 6 4.472 1.811 0.941 0.295 0.800 0.400 CB 0.895 Z: 7 3.932 1.557 0.445 0.549 0.833 0.667 CB 0.816 Z: 7 3.304 1.864 -0.135 0.501 0.833 0.500 CB 1.003 7 residues pruned to eliminate duplicates 10 1.749 1.149 0.696 0.189 0.667 0.333 CB 0.651 ? Z: 6 5.226 2.066 0.137 0.669 1.000 0.800 CB 0.851 6 residues pruned to eliminate duplicates Z: 8 3.140 1.420 0.566 0.326 0.714 0.429 CB 0.905 Z: 7 8.932 2.005 0.692 0.520 0.833 0.833 CB 1.264 Z: 6 3.412 1.816 -0.317 0.853 1.000 1.000 CB 0.909 5 residues pruned to eliminate duplicates Z: 8 3.292 1.887 0.295 0.339 0.571 0.429 CB 1.062 Z: 9 5.285 1.522 0.347 0.413 0.875 0.500 N 1.141 Z: 8 4.416 1.654 0.428 0.641 0.571 0.429 N 1.084 8 residues pruned to eliminate duplicates Z: 9 4.357 1.560 0.592 0.107 0.875 0.375 N 1.168 9 residues pruned to eliminate duplicates Z: 10 7.141 1.970 0.393 0.427 0.889 0.444 CB 1.052 10 residues pruned to eliminate duplicates 6 0.772 1.037 0.143 0.398 0.600 0.400 CB 0.540 ? Z: 9 4.545 1.525 0.598 0.385 0.875 0.500 CB 0.852 9 residues pruned to eliminate duplicates 7 1.495 1.222 0.431 0.219 0.667 0.500 C 0.728 ? Z: 8 3.361 1.581 0.595 0.300 0.571 0.429 N 1.101 7 1.402 1.432 0.207 0.394 0.833 0.500 N 0.445 ? Z: 8 2.272 1.426 0.256 0.577 0.714 0.429 CB 0.623 Z: 7 4.234 1.732 0.961 0.347 0.500 0.500 N 1.201 Z: 9 2.504 1.476 0.533 0.259 0.625 0.375 CB 0.825 6 1.345 1.182 -0.221 0.570 1.000 0.600 CB 0.610 ? Z: 7 8.856 1.989 0.765 0.786 1.000 0.667 CB 0.801 5 residues pruned to eliminate duplicates Z: 7 2.008 1.275 0.410 0.230 0.667 0.500 O 0.937 Using tripeptides from previous cycle as seeds Z: 8 4.608 1.475 0.337 0.718 0.714 0.429 O 1.015 7 residues pruned to eliminate duplicates Z: 7 6.920 1.497 0.318 0.798 1.000 0.667 O 1.103 9 residues pruned to eliminate duplicates Z: 8 9.483 1.473 0.543 0.881 1.000 0.714 O 1.142 8 residues pruned to eliminate duplicates Z: 6 3.059 1.437 0.424 0.770 1.000 0.400 CB 0.526 6 residues pruned to eliminate duplicates Z: 6 2.802 1.508 -0.071 0.513 0.800 0.400 CB 1.103 Z: 7 7.058 1.589 0.426 0.754 0.833 0.833 CB 1.217 13 residues pruned to eliminate duplicates Z: 8 4.830 1.734 0.592 0.453 0.714 0.571 CB 0.972 Z: 6 6.690 1.757 0.612 0.294 1.000 0.600 CB 1.331 Z: 6 5.130 1.869 0.447 0.193 1.000 0.400 N 1.224 7 residues pruned to eliminate duplicates Z: 7 3.293 1.374 0.487 0.486 0.833 0.667 N 0.801 Z: 7 10.489 1.941 0.465 0.597 1.000 0.500 CB 1.372 13 residues pruned to eliminate duplicates Z: 8 8.837 1.709 0.550 0.650 1.000 0.429 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 9.738 1.716 0.607 0.637 1.000 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 10.046 1.632 0.383 0.705 1.000 0.500 N 1.306 9 residues pruned to eliminate duplicates Z: 7 7.617 1.772 0.447 0.644 1.000 0.500 N 1.060 7 residues pruned to eliminate duplicates Z: 7 10.339 1.918 0.600 0.632 1.000 0.333 CB 1.216 8 residues pruned to eliminate duplicates Z: 6 2.272 1.564 0.512 0.263 0.600 0.400 CB 0.938 4 residues pruned to eliminate duplicates Z: 6 5.016 1.716 0.355 0.461 0.800 0.600 N 1.254 7 residues pruned to eliminate duplicates Z: 10 14.578 1.933 0.349 0.776 1.000 0.667 CB 1.461 14 residues pruned to eliminate duplicates Z: 10 15.330 2.072 0.435 0.630 1.000 0.444 CB 1.521 11 residues pruned to eliminate duplicates Z: 9 21.673 2.257 0.777 0.706 1.000 0.625 CB 1.584 9 residues pruned to eliminate duplicates Z: 7 20.938 2.329 0.952 0.691 1.000 0.667 CB 1.580 7 residues pruned to eliminate duplicates Z: 10 14.362 1.903 0.951 0.480 0.889 0.444 N 1.480 10 residues pruned to eliminate duplicates Z: 9 17.333 2.306 0.676 0.616 0.875 0.375 CB 1.623 9 residues pruned to eliminate duplicates Z: 7 8.384 2.089 0.669 0.505 0.667 0.333 N 1.466 7 residues pruned to eliminate duplicates Z: 9 2.753 1.674 0.342 0.153 0.750 0.125 CB 0.885 Z: 6 3.971 1.766 0.488 0.608 1.000 0.800 CB 0.610 Z: 7 3.385 1.589 0.035 0.551 1.000 0.667 CB 0.800 8 residues pruned to eliminate duplicates Z: 7 6.692 1.730 0.474 0.652 0.833 0.833 CB 1.116 4 residues pruned to eliminate duplicates 6 1.867 1.393 0.116 0.287 1.000 0.400 CB 0.683 ? Z: 6 4.873 1.572 0.536 0.405 0.800 0.000 O 1.247 Z: 6 6.709 1.493 0.749 0.420 1.000 0.000 CB 1.249 4 residues pruned to eliminate duplicates Z: 9 14.469 2.141 0.600 0.585 0.875 0.625 CB 1.572 8 residues pruned to eliminate duplicates Z: 13 16.260 1.930 0.517 0.755 0.917 0.750 CB 1.393 13 residues pruned to eliminate duplicates Z: 10 14.890 2.382 0.346 0.618 0.889 0.556 CB 1.558 14 residues pruned to eliminate duplicates Z: 10 20.538 2.201 0.449 0.777 0.889 0.667 N 1.891 10 residues pruned to eliminate duplicates Z: 15 15.896 2.165 0.340 0.589 0.786 0.500 CB 1.712 15 residues pruned to eliminate duplicates Z: 13 8.750 2.110 0.319 0.383 0.833 0.500 N 1.234 23 residues pruned to eliminate duplicates Z: 14 17.165 2.140 0.181 0.670 0.923 0.538 N 1.743 14 residues pruned to eliminate duplicates Z: 13 12.431 2.110 0.474 0.395 0.833 0.417 N 1.547 13 residues pruned to eliminate duplicates Z: 15 21.511 2.122 0.593 0.680 0.929 0.857 CB 1.553 17 residues pruned to eliminate duplicates Z: 13 25.058 1.983 0.631 0.820 1.000 0.917 CA 1.694 15 residues pruned to eliminate duplicates Z: 13 22.217 1.925 0.547 0.849 1.000 0.917 CB 1.596 12 residues pruned to eliminate duplicates Z: 8 6.088 1.842 0.181 0.732 0.857 0.857 N 1.002 Z: 7 7.370 2.009 0.256 0.566 0.833 0.500 CB 1.341 7 residues pruned to eliminate duplicates Z: 7 9.670 2.045 0.479 0.552 1.000 0.333 CB 1.241 8 residues pruned to eliminate duplicates Z: 7 8.698 1.901 0.479 0.618 1.000 0.667 N 1.129 7 residues pruned to eliminate duplicates Z: 9 7.857 1.803 0.437 0.385 0.875 0.375 N 1.385 9 residues pruned to eliminate duplicates Z: 9 6.333 1.562 0.652 0.542 0.750 0.500 CB 1.111 Z: 7 4.512 1.275 0.375 0.586 1.000 0.500 CB 0.967 7 residues pruned to eliminate duplicates Z: 8 3.668 1.618 0.648 0.344 0.714 0.143 CB 0.862 8 residues pruned to eliminate duplicates Z: 10 5.620 1.640 0.647 0.419 0.667 0.333 N 1.131 9 residues pruned to eliminate duplicates Z: 9 7.363 1.538 0.673 0.592 0.875 0.500 CB 1.059 10 residues pruned to eliminate duplicates Z: 6 5.114 1.780 1.037 0.602 0.800 0.400 CB 0.715 6 residues pruned to eliminate duplicates Z: 11 13.011 1.930 0.207 0.702 1.000 0.800 N 1.469 8 residues pruned to eliminate duplicates Z: 9 9.497 1.908 0.471 0.665 0.875 0.500 N 1.173 9 residues pruned to eliminate duplicates Z: 9 10.586 2.018 0.483 0.557 0.875 0.375 CB 1.353 9 residues pruned to eliminate duplicates Z: 9 12.606 2.061 0.247 0.637 1.000 0.375 N 1.525 9 residues pruned to eliminate duplicates Z: 8 14.029 2.204 0.183 0.785 1.000 0.714 N 1.582 8 residues pruned to eliminate duplicates Z: 10 11.231 1.925 0.264 0.738 1.000 0.333 CB 1.243 10 residues pruned to eliminate duplicates Z: 7 8.741 1.998 0.503 0.618 0.833 0.667 CB 1.275 7 residues pruned to eliminate duplicates Z: 10 6.089 1.924 0.535 0.485 0.778 0.444 CB 0.897 8 residues pruned to eliminate duplicates Z: 6 11.315 2.179 0.716 0.835 1.000 0.800 CB 1.014 8 residues pruned to eliminate duplicates Z: 8 10.889 2.088 0.647 0.636 0.857 0.571 CB 1.229 6 residues pruned to eliminate duplicates Z: 9 11.127 1.974 0.796 0.677 0.875 0.625 CB 1.077 8 residues pruned to eliminate duplicates Z: 7 5.856 1.593 0.894 0.541 0.833 0.167 CB 0.914 7 residues pruned to eliminate duplicates Z: 9 6.229 1.488 0.924 0.382 0.750 0.250 N 1.162 7 residues pruned to eliminate duplicates Z: 10 16.958 2.459 0.365 0.669 1.000 0.556 CB 1.441 12 residues pruned to eliminate duplicates Z: 7 22.249 2.563 0.512 0.715 1.000 0.500 CB 1.930 8 residues pruned to eliminate duplicates Z: 8 18.058 2.510 0.666 0.595 0.857 0.286 CB 1.739 8 residues pruned to eliminate duplicates Z: 13 12.494 2.291 0.210 0.528 0.750 0.583 CB 1.687 16 residues pruned to eliminate duplicates Z: 9 20.172 2.566 0.537 0.627 1.000 0.750 CB 1.605 9 residues pruned to eliminate duplicates Z: 11 14.769 2.189 0.550 0.478 0.900 0.700 CB 1.564 11 residues pruned to eliminate duplicates Z: 13 9.007 2.134 0.371 0.314 0.750 0.333 N 1.456 13 residues pruned to eliminate duplicates Z: 16 11.961 2.053 0.436 0.348 0.800 0.467 CB 1.545 16 residues pruned to eliminate duplicates Z: 17 19.098 2.122 0.543 0.614 0.812 0.188 N 1.611 14 residues pruned to eliminate duplicates Z: 8 9.470 1.862 0.338 0.769 0.857 0.571 O 1.321 8 residues pruned to eliminate duplicates Z: 16 9.236 2.010 0.629 0.312 0.733 0.267 CB 1.223 16 residues pruned to eliminate duplicates Z: 16 5.644 1.627 0.165 0.420 0.733 0.400 CB 1.138 6 residues pruned to eliminate duplicates Z: 7 12.211 1.845 0.644 0.749 0.833 0.833 CA 1.578 7 residues pruned to eliminate duplicates Z: 7 8.269 1.871 0.407 0.675 0.833 0.500 CA 1.309 7 residues pruned to eliminate duplicates Z: 7 11.281 2.001 0.347 0.595 1.000 0.500 CB 1.561 7 residues pruned to eliminate duplicates Z: 7 9.402 2.030 0.393 0.580 0.833 0.500 CA 1.509 7 residues pruned to eliminate duplicates Z: 6 4.874 1.775 0.213 0.633 0.600 0.600 CB 1.490 Z: 6 6.521 1.725 0.119 0.670 1.000 0.200 N 1.292 5 residues pruned to eliminate duplicates Z: 6 5.336 1.748 0.117 0.658 0.800 0.600 CB 1.319 6 residues pruned to eliminate duplicates 167 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 9 F: 7 G: 8 H: 8 I: 7 J: 9 K: 14 L: 7 M: 9 N: 11 O: 13 P: 26 Q: 7 R: 7 CC for partial structure against native data = 9.79 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 22 used as input for final density modification = 0.300, Contrast = 0.508, Connect. = 0.631 for dens.mod. cycle 1 = 0.301, Contrast = 0.593, Connect. = 0.665 for dens.mod. cycle 2 = 0.301, Contrast = 0.620, Connect. = 0.696 for dens.mod. cycle 3 = 0.301, Contrast = 0.612, Connect. = 0.704 for dens.mod. cycle 4 = 0.301, Contrast = 0.608, Connect. = 0.711 for dens.mod. cycle 5 = 0.301, Contrast = 0.605, Connect. = 0.716 for dens.mod. cycle 6 = 0.301, Contrast = 0.603, Connect. = 0.719 for dens.mod. cycle 7 = 0.301, Contrast = 0.602, Connect. = 0.723 for dens.mod. cycle 8 TimeTaking 219.22