null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:18:01 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-hancs/1vl0-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vl0-2.5-parrot-hancs/1vl0-2.5-parrot-hancs.ins Phases from ./1vl0-2.5-parrot-hancs/1vl0-2.5-parrot-hancs.phi Native data from ./1vl0-2.5-parrot-hancs/1vl0-2.5-parrot-hancs.hkl Listing output to ./1vl0-2.5-parrot-hancs/1vl0-2.5-parrot-hancs.lst Phases output to ./1vl0-2.5-parrot-hancs/1vl0-2.5-parrot-hancs.phs Poly-Ala trace output to ./1vl0-2.5-parrot-hancs/1vl0-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 36589 Reflections read from file ./1vl0-2.5-parrot-hancs/1vl0-2.5-parrot-hancs.phi 36589 Reflections read from file ./1vl0-2.5-parrot-hancs/1vl0-2.5-parrot-hancs.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 = 0.281, Contrast = 0.189, Connect. = 0.586 for dens.mod. cycle 1 = 0.285, Contrast = 0.290, Connect. = 0.621 for dens.mod. cycle 2 = 0.290, Contrast = 0.351, Connect. = 0.659 for dens.mod. cycle 3 = 0.293, Contrast = 0.381, Connect. = 0.673 for dens.mod. cycle 4 = 0.297, Contrast = 0.410, Connect. = 0.686 for dens.mod. cycle 5 = 0.300, Contrast = 0.434, Connect. = 0.695 for dens.mod. cycle 6 = 0.300, Contrast = 0.449, Connect. = 0.701 for dens.mod. cycle 7 = 0.300, Contrast = 0.463, Connect. = 0.707 for dens.mod. cycle 8 = 0.300, Contrast = 0.472, Connect. = 0.710 for dens.mod. cycle 9 = 0.300, Contrast = 0.479, Connect. = 0.713 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 660 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.956 1.445 0.955 0.284 0.800 0.600 N 1.251 B: 6 2.082 1.331 0.749 0.300 0.600 0.600 CB 0.834 C: 8 3.935 1.646 0.058 0.398 0.857 0.571 CB 1.109 D: 6 3.255 1.307 0.500 0.276 0.800 0.600 N 1.196 E: 6 4.471 1.581 0.171 0.658 1.000 0.600 N 0.933 5 residues pruned to eliminate duplicates F: 7 3.523 1.446 -0.018 0.411 1.000 0.667 N 1.111 G: 7 7.036 1.358 0.632 0.736 1.000 0.667 CB 1.049 H: 6 3.845 1.488 0.536 0.493 0.800 0.600 CB 0.947 I: 7 3.956 1.553 0.319 0.315 0.833 0.333 CB 1.161 J: 8 2.645 1.318 -0.046 0.304 0.857 0.429 CB 1.154 K: 6 3.344 1.615 0.194 0.441 0.600 0.400 C 1.373 L: 6 2.252 1.209 0.373 0.528 0.800 0.600 CA 0.738 M: 8 4.531 1.453 0.662 0.300 0.714 0.429 CA 1.241 N: 6 4.179 1.374 0.083 0.659 1.000 0.800 O 1.084 O: 7 2.634 1.485 0.341 0.395 0.833 0.500 CB 0.724 P: 8 4.275 1.425 0.619 0.641 0.857 0.429 CB 0.716 Q: 6 2.313 1.522 0.358 0.353 0.600 0.400 C 0.979 R: 6 3.392 1.457 0.546 0.229 1.000 0.400 N 0.924 S: 6 3.969 1.672 -0.058 0.555 1.000 0.600 CB 1.068 7 1.263 1.224 0.768 0.398 0.500 0.500 CB 0.531 ? T: 7 4.324 1.358 0.605 0.328 0.833 0.333 CB 1.174 U: 6 3.846 1.088 0.459 0.839 1.000 0.800 C 0.809 V: 7 2.754 1.475 0.326 0.245 0.667 0.500 N 1.157 W: 7 2.493 1.247 0.095 0.507 1.000 0.667 CB 0.740 X: 6 2.761 1.373 0.643 0.307 0.800 0.600 N 0.848 Y: 6 2.946 1.276 0.715 0.815 1.000 0.800 CB 0.458 6 residues pruned to eliminate duplicates 10 1.759 1.278 0.073 0.248 0.667 0.222 CB 0.856 ? Z: 6 3.617 1.575 0.336 0.592 0.600 0.600 CB 1.174 6 0.981 1.204 0.446 0.669 0.800 0.600 CB 0.270 ? Z: 6 2.837 1.733 0.126 0.434 0.800 0.800 CB 0.871 6 1.404 1.363 0.367 0.100 0.600 0.400 N 0.936 ? Z: 6 2.023 1.263 0.517 0.299 1.000 0.800 CB 0.591 Z: 7 4.681 1.480 0.654 0.487 0.667 0.333 CB 1.187 Z: 6 3.896 1.465 0.484 0.392 0.800 0.400 N 1.123 6 residues pruned to eliminate duplicates Z: 6 2.632 1.230 0.550 0.411 0.800 0.400 CB 0.847 Z: 8 3.399 1.510 0.571 0.224 0.714 0.143 CB 1.047 Z: 6 3.793 1.456 0.290 0.300 1.000 0.600 CB 1.130 7 residues pruned to eliminate duplicates Z: 7 3.588 1.395 0.524 0.283 0.833 0.500 CB 1.055 Z: 7 2.100 1.330 0.131 0.418 0.667 0.333 CB 0.931 Z: 6 2.461 1.332 0.332 0.543 0.600 0.400 CA 0.991 Z: 6 4.046 1.365 0.636 0.648 1.000 0.800 CB 0.706 Z: 8 2.670 1.414 0.343 0.344 0.571 0.286 CB 1.102 Z: 6 2.055 1.332 0.652 0.419 0.400 0.200 CB 1.136 Z: 8 2.300 1.436 0.149 0.432 0.857 0.571 CB 0.659 7 residues pruned to eliminate duplicates Z: 8 4.524 1.240 0.482 0.501 1.000 0.714 N 0.930 Z: 8 3.451 1.313 0.417 0.325 0.857 0.286 O 0.991 Z: 10 3.113 1.511 0.208 0.244 0.778 0.222 CB 0.983 Z: 8 2.572 1.339 0.645 0.243 0.714 0.429 CB 0.832 6 1.121 1.292 -0.275 0.298 0.800 0.400 CA 0.839 ? Z: 9 3.034 1.523 0.154 0.341 0.875 0.500 CB 0.830 6 1.648 1.265 0.529 0.489 0.600 0.400 CB 0.642 ? Z: 13 3.832 1.267 0.692 0.222 0.750 0.417 CB 0.952 Z: 8 5.300 1.274 0.730 0.436 0.857 0.571 CA 1.133 Z: 7 3.720 1.428 0.524 0.394 0.833 0.333 CB 0.936 Z: 8 5.294 1.396 0.624 0.445 0.857 0.571 CB 1.090 Z: 8 2.945 1.439 0.039 0.300 0.857 0.286 CB 1.086 Z: 8 2.764 1.293 0.555 0.100 0.857 0.286 CB 1.011 Z: 10 4.383 1.461 0.506 0.500 0.778 0.556 CB 0.854 Z: 7 2.081 1.176 0.217 0.476 0.667 0.500 N 0.913 Z: 7 2.426 1.378 0.218 0.252 0.667 0.500 N 1.177 Z: 6 3.789 1.310 0.310 0.609 1.000 0.800 CB 0.890 Z: 7 2.755 1.449 0.745 0.159 0.833 0.500 CB 0.810 Z: 6 3.427 1.172 0.449 0.851 1.000 0.400 CB 0.668 148 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 8 E: 6 F: 6 G: 6 H: 6 I: 7 J: 6 K: 6 L: 7 M: 6 N: 7 O: 6 P: 8 Q: 7 R: 8 S: 7 T: 7 U: 14 CC for partial structure against native data = 6.15 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.406, Connect. = 0.596 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.530, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.544, Connect. = 0.680 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.690 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.697 for dens.mod. cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.701 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.706 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.709 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.712 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3093 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 598 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.024 1.931 1.162 0.363 0.600 0.400 CB 1.453 B: 6 3.853 1.960 -0.151 0.550 0.800 0.600 CB 1.233 C: 6 4.158 1.728 0.442 0.297 0.800 0.400 CA 1.170 D: 9 4.347 1.777 0.054 0.297 0.750 0.625 CB 1.373 E: 10 3.261 1.536 0.326 0.229 0.667 0.333 CB 1.099 F: 8 6.162 1.460 0.739 0.505 0.857 0.857 O 1.065 10 residues pruned to eliminate duplicates G: 12 3.808 1.631 0.379 0.203 0.727 0.182 CB 0.999 H: 7 5.134 1.570 0.754 0.460 0.667 0.500 N 1.188 6 1.648 1.778 0.290 0.546 0.800 0.400 CB 0.384 ? I: 7 3.604 1.594 0.128 0.287 0.833 0.500 N 1.248 J: 6 5.060 1.486 0.784 0.754 0.800 0.800 CB 0.851 K: 7 6.330 1.400 0.530 0.830 1.000 0.833 CB 0.907 L: 6 2.598 1.516 0.622 0.262 0.600 0.200 N 1.033 6 residues pruned to eliminate duplicates M: 6 3.859 1.284 0.577 0.817 0.800 0.800 CB 0.809 N: 7 5.417 1.651 0.268 0.639 0.667 0.500 N 1.391 O: 8 4.530 1.701 0.033 0.476 0.714 0.429 CB 1.398 P: 6 2.326 1.543 0.464 0.410 0.600 0.400 N 0.844 Q: 12 4.479 1.442 0.217 0.290 0.818 0.545 CB 1.190 R: 6 4.115 1.684 0.026 0.410 1.000 0.600 CB 1.171 S: 7 4.332 1.453 0.454 0.617 0.667 0.500 N 1.124 T: 6 7.104 1.758 0.521 0.528 0.800 0.600 N 1.445 U: 7 4.263 1.760 -0.124 0.645 1.000 0.667 CB 0.986 V: 10 8.098 1.584 0.343 0.478 0.889 0.333 CA 1.460 17 residues pruned to eliminate duplicates W: 6 5.133 1.541 0.859 0.326 0.800 0.800 CB 1.212 X: 7 3.638 1.457 0.396 0.222 0.833 0.333 CB 1.213 Y: 6 5.305 1.375 0.603 0.471 1.000 0.600 N 1.108 Z: 9 7.709 1.446 0.695 0.549 1.000 0.500 CB 1.060 9 1.935 1.348 0.666 0.232 0.750 0.375 CB 0.555 ? Z: 8 4.275 1.707 0.477 0.281 0.714 0.429 CB 1.149 6 1.983 1.536 0.108 0.355 0.800 0.400 CB 0.762 ? 6 1.899 1.246 0.256 0.338 0.600 0.600 C 1.080 ? Z: 6 3.174 1.497 0.144 0.506 0.800 0.400 N 1.031 Z: 6 2.678 1.573 0.403 0.219 0.600 0.200 O 1.257 Z: 9 2.393 1.580 0.323 0.282 0.750 0.375 CB 0.690 Z: 7 2.921 1.256 0.213 0.562 0.833 0.833 O 0.884 Z: 6 9.662 1.515 0.930 0.707 1.000 0.800 O 1.224 6 1.405 1.067 -0.099 0.708 0.800 0.200 O 0.676 ? Z: 8 3.861 1.368 0.643 0.353 0.714 0.286 N 1.066 Z: 15 5.893 1.554 0.228 0.243 0.857 0.429 CB 1.295 6 1.556 1.265 0.396 0.444 0.800 0.800 CB 0.522 ? Z: 9 3.084 1.290 0.155 0.380 0.875 0.750 N 0.950 Z: 8 2.607 1.377 0.535 0.291 0.571 0.286 CB 1.031 6 0.436 1.460 -0.251 0.330 0.800 0.600 CB 0.269 ? 7 1.607 1.270 -0.089 0.485 0.667 0.500 CB 0.863 ? 6 1.962 1.105 0.136 0.512 0.800 0.400 N 0.863 ? Z: 6 3.429 1.334 0.293 0.557 1.000 0.800 CB 0.841 7 1.700 1.387 0.243 0.241 0.500 0.333 CB 1.085 ? Z: 6 2.449 1.427 0.433 0.303 0.600 0.400 CB 1.111 Z: 9 4.237 1.383 0.330 0.489 0.875 0.375 N 0.941 Z: 7 3.777 2.097 0.539 0.099 0.667 0.167 CB 1.197 Z: 8 3.972 1.268 0.745 0.357 0.857 0.429 N 0.924 6 1.808 1.207 0.230 0.473 1.000 0.400 CB 0.560 ? Z: 7 2.695 1.401 0.124 0.439 0.833 0.500 N 0.893 7 1.620 1.586 0.299 0.265 0.667 0.333 CB 0.629 ? Z: 6 2.387 1.618 0.471 0.386 0.400 0.400 O 1.266 Z: 7 3.534 1.833 0.099 0.386 0.667 0.500 CB 1.213 Z: 6 3.931 1.393 0.103 0.617 1.000 1.000 CB 1.024 Z: 6 3.388 1.694 -0.118 0.412 0.800 0.400 CB 1.391 Z: 8 3.130 1.545 0.119 0.489 0.714 0.429 CB 0.969 Z: 6 4.352 1.382 0.983 0.400 0.800 0.200 CB 0.986 Z: 9 2.462 1.619 0.303 0.214 0.625 0.375 CB 0.926 Z: 6 2.528 1.354 0.132 0.420 1.000 0.600 N 0.802 Z: 8 3.940 1.385 0.078 0.584 0.857 0.571 CB 1.074 Z: 6 2.160 1.199 0.722 0.289 0.600 0.600 CB 0.988 Z: 13 3.436 1.457 0.515 0.249 0.667 0.333 N 0.899 14 residues pruned to eliminate duplicates Z: 6 5.722 1.613 0.418 0.593 0.800 0.600 CB 1.280 6 residues pruned to eliminate duplicates Z: 8 3.262 1.842 0.549 0.156 0.571 0.286 N 1.153 Z: 6 2.317 1.053 0.357 0.533 1.000 0.400 N 0.701 Using tripeptides from previous cycle as seeds 6 1.474 1.720 -0.345 0.309 0.800 0.600 CA 0.905 ? Z: 6 3.236 1.748 -0.208 0.379 1.000 0.600 CA 1.190 Z: 6 2.314 1.320 0.778 0.255 0.600 0.200 CB 0.974 Z: 6 7.531 1.866 0.053 0.705 1.000 0.800 CB 1.422 6 residues pruned to eliminate duplicates Z: 8 6.923 1.571 0.180 0.737 1.000 0.571 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 8.982 1.700 0.451 0.657 1.000 0.667 N 1.285 Z: 6 3.732 1.521 0.148 0.671 1.000 1.000 CB 0.816 Z: 7 3.130 0.947 0.553 0.854 1.000 0.667 O 0.641 Z: 6 2.394 1.532 0.411 0.317 1.000 0.600 O 0.606 Z: 7 2.988 1.457 0.567 0.454 0.667 0.000 CB 0.840 Z: 9 3.646 1.516 0.321 0.356 0.625 0.375 CB 1.203 6 1.438 2.080 0.073 0.125 0.400 0.400 CB 1.152 ? Z: 7 4.659 1.333 0.429 0.474 1.000 0.667 C 1.026 Z: 6 3.841 1.135 0.736 0.448 1.000 0.400 O 0.920 6 residues pruned to eliminate duplicates Z: 8 3.952 1.485 0.632 0.277 0.714 0.286 CB 1.110 8 residues pruned to eliminate duplicates Z: 8 2.974 1.918 0.145 0.343 0.714 0.571 CB 0.850 8 residues pruned to eliminate duplicates Z: 7 2.614 1.504 0.308 0.224 0.833 0.500 CA 0.899 137 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 7 E: 6 F: 7 G: 13 H: 8 I: 6 J: 6 K: 8 L: 9 M: 6 N: 7 O: 6 P: 6 Q: 6 R: 7 S: 9 CC for partial structure against native data = 6.32 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.440, Connect. = 0.597 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.559, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.565, Connect. = 0.679 for dens.mod. cycle 4 = 0.300, Contrast = 0.569, Connect. = 0.689 for dens.mod. cycle 5 = 0.300, Contrast = 0.571, Connect. = 0.697 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.703 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.711 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.714 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3124 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 595 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.950 1.657 0.519 0.458 0.857 0.429 N 1.453 B: 7 3.936 1.800 0.596 0.338 0.667 0.333 CB 1.002 5 residues pruned to eliminate duplicates C: 14 6.123 1.688 0.629 0.449 0.692 0.385 CB 0.940 D: 6 4.810 1.949 0.491 0.436 1.000 0.600 CB 0.791 E: 6 7.590 1.696 0.417 0.695 1.000 0.800 N 1.182 F: 11 3.374 1.589 0.496 0.367 0.500 0.400 CB 1.035 8 residues pruned to eliminate duplicates G: 8 5.661 1.714 0.841 0.252 1.000 0.429 CB 0.902 6 1.868 1.545 -0.021 0.498 0.800 0.600 CB 0.691 ? H: 6 3.260 1.433 0.995 0.397 0.600 0.400 N 0.947 I: 6 5.172 1.617 0.470 0.593 1.000 0.400 CB 0.890 J: 11 7.784 1.854 0.230 0.566 0.900 0.500 CB 1.125 K: 13 4.249 1.392 0.525 0.381 0.750 0.583 CB 0.874 L: 6 5.283 1.751 0.342 0.426 0.800 0.400 CA 1.358 M: 12 7.115 1.596 0.528 0.488 0.909 0.364 CB 0.980 N: 6 7.034 1.825 0.478 0.535 0.800 0.600 CB 1.407 O: 6 5.734 1.483 0.501 0.484 1.000 0.800 O 1.172 P: 7 6.582 1.790 0.339 0.490 0.833 0.833 N 1.359 Q: 9 5.779 1.776 0.111 0.563 0.875 0.375 CB 1.113 R: 6 5.643 1.666 0.534 0.644 1.000 0.600 CB 0.863 S: 8 11.167 1.859 0.383 0.548 1.000 0.571 CB 1.566 20 residues pruned to eliminate duplicates T: 6 5.288 1.834 -0.015 0.605 1.000 0.400 CB 1.185 U: 6 4.600 2.044 -0.045 0.392 1.000 0.400 CB 1.182 V: 11 4.309 1.511 0.459 0.289 0.700 0.500 CB 1.120 W: 8 4.402 1.592 0.250 0.363 1.000 0.571 CB 0.969 X: 6 5.456 1.792 -0.026 0.809 1.000 0.800 CB 1.068 Y: 7 2.545 1.318 0.101 0.358 0.833 0.500 CB 1.001 Z: 6 3.870 1.513 0.883 0.334 0.800 0.400 N 0.910 Z: 10 4.284 1.346 0.359 0.378 0.889 0.667 CB 1.000 Z: 6 5.769 2.128 0.064 0.529 1.000 0.600 CB 1.107 Z: 6 4.377 1.278 0.505 0.751 1.000 0.600 CB 0.814 Z: 6 4.279 1.386 0.281 0.532 1.000 0.600 O 1.044 Z: 6 3.157 1.376 0.430 0.287 0.800 0.600 C 1.140 Z: 6 3.241 1.127 0.315 0.656 1.000 0.400 O 0.846 Z: 6 5.262 1.599 0.204 0.602 1.000 0.800 CB 1.109 Z: 7 4.621 1.573 0.490 0.514 0.667 0.500 CB 1.191 Z: 9 3.389 1.390 0.540 0.462 0.750 0.500 CB 0.776 Z: 14 7.945 1.837 0.346 0.500 0.846 0.615 CB 1.053 12 residues pruned to eliminate duplicates Z: 9 2.405 1.375 -0.113 0.246 0.875 0.375 O 1.069 Z: 8 8.989 1.577 0.684 0.746 0.857 0.571 CB 1.198 Z: 7 4.198 1.342 0.747 0.493 0.833 0.667 CB 0.883 Z: 6 2.144 1.362 0.909 0.100 0.600 0.200 N 1.025 Z: 7 4.010 1.446 -0.008 0.430 1.000 0.667 CA 1.227 Z: 8 5.663 1.752 0.271 0.317 0.857 0.286 CB 1.373 8 residues pruned to eliminate duplicates 6 1.806 1.156 0.670 0.370 0.600 0.600 CB 0.801 ? Z: 6 2.449 1.188 0.392 0.510 0.800 0.200 CB 0.820 6 residues pruned to eliminate duplicates Z: 9 6.510 1.417 0.544 0.566 0.875 0.375 C 1.128 Z: 8 2.455 1.299 0.521 0.366 0.857 0.286 CB 0.633 6 residues pruned to eliminate duplicates Z: 6 2.041 1.490 0.186 0.361 0.600 0.400 N 1.000 Z: 6 3.123 1.409 -0.035 0.467 0.800 0.400 O 1.328 Z: 9 2.639 1.326 0.318 0.343 0.875 0.500 CB 0.723 7 1.688 1.366 0.207 0.184 0.667 0.333 C 0.917 ? Z: 6 2.326 1.576 0.025 0.328 0.800 0.400 N 0.972 Z: 7 2.468 1.330 0.273 0.455 0.833 0.500 CB 0.747 Z: 7 2.389 1.313 0.530 0.353 0.500 0.500 CA 1.138 Z: 6 2.831 1.392 0.371 0.297 0.800 0.600 O 1.040 Z: 7 3.605 1.523 -0.089 0.554 1.000 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 7 8.407 2.073 0.396 0.492 0.833 0.667 CB 1.434 5 residues pruned to eliminate duplicates Z: 8 3.453 1.327 0.251 0.398 0.857 0.429 C 1.021 Z: 10 4.208 1.754 0.006 0.580 0.778 0.333 CB 0.946 8 residues pruned to eliminate duplicates Z: 6 2.834 1.068 0.687 0.658 1.000 0.800 N 0.607 7 0.911 1.291 0.232 0.241 0.667 0.500 CB 0.474 ? Using tripeptides from previous cycle as seeds Z: 7 3.464 1.416 1.035 0.504 0.667 0.500 O 0.733 Z: 9 8.472 1.411 1.135 0.716 1.000 0.875 CB 0.817 13 residues pruned to eliminate duplicates Z: 6 6.461 1.611 0.293 0.785 1.000 0.800 CB 1.079 7 residues pruned to eliminate duplicates Z: 8 7.743 1.533 1.009 0.740 0.857 0.429 CB 0.894 8 residues pruned to eliminate duplicates Z: 7 8.202 1.798 0.341 0.416 1.000 0.833 CB 1.517 7 residues pruned to eliminate duplicates Z: 7 2.233 1.792 0.069 0.323 0.667 0.333 CB 0.868 Z: 6 4.698 1.726 0.427 0.169 1.000 0.200 CB 1.275 Z: 7 6.252 1.398 0.618 0.462 1.000 0.667 O 1.174 6 residues pruned to eliminate duplicates Z: 6 3.663 1.668 0.611 0.260 0.600 0.200 O 1.337 Z: 6 5.335 2.025 0.660 0.348 0.800 0.200 CB 1.047 6 1.769 1.528 -0.058 0.371 0.800 0.400 CB 0.789 ? Z: 7 5.793 1.864 0.045 0.345 1.000 0.500 CB 1.437 Z: 7 3.052 1.386 0.625 0.376 0.833 0.667 N 0.758 5 residues pruned to eliminate duplicates Z: 7 7.671 1.877 0.591 0.540 1.000 0.500 CA 1.008 6 residues pruned to eliminate duplicates Z: 7 8.423 1.933 0.736 0.538 1.000 0.667 CB 0.987 7 residues pruned to eliminate duplicates Z: 8 4.170 1.104 0.877 0.714 0.857 0.286 CB 0.731 Z: 6 2.323 1.757 0.029 0.476 0.400 0.000 N 1.471 Z: 7 3.262 1.411 0.673 0.524 0.500 0.333 N 1.102 6 residues pruned to eliminate duplicates Z: 6 3.117 1.769 0.123 0.295 0.600 0.200 O 1.472 6 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 6 D: 6 E: 8 F: 6 G: 11 H: 9 I: 14 J: 7 K: 8 L: 8 M: 10 N: 7 O: 9 P: 7 Q: 8 R: 7 CC for partial structure against native data = 4.99 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.463, Connect. = 0.605 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.632 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.666 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.682 for dens.mod. cycle 4 = 0.300, Contrast = 0.584, Connect. = 0.692 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.700 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.705 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.709 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.712 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.715 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3116 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 596 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.682 1.698 0.072 0.341 1.000 0.400 CB 1.076 B: 6 3.226 1.776 0.445 0.321 0.800 0.600 CB 0.856 6 1.143 1.254 0.228 0.309 0.800 0.400 N 0.513 ? C: 6 6.537 2.146 0.266 0.395 0.800 0.600 CB 1.502 D: 8 7.442 1.739 0.644 0.486 0.857 0.429 CB 1.164 E: 10 3.958 1.892 -0.020 0.419 0.667 0.333 CB 1.161 F: 8 4.882 1.619 0.521 0.328 0.714 0.429 N 1.267 G: 6 4.006 1.706 0.428 0.376 0.600 0.400 O 1.399 6 residues pruned to eliminate duplicates H: 6 5.589 1.682 0.657 0.440 0.800 0.400 CB 1.192 I: 7 3.624 1.801 0.316 0.563 0.667 0.500 CB 0.881 5 residues pruned to eliminate duplicates J: 7 5.714 1.832 0.022 0.685 1.000 0.833 CB 1.052 K: 7 2.767 1.957 -0.060 0.284 0.500 0.333 N 1.566 L: 8 4.340 1.841 0.258 0.413 0.714 0.286 CB 1.086 7 residues pruned to eliminate duplicates M: 6 3.300 1.520 0.191 0.581 1.000 0.800 N 0.754 N: 7 10.366 2.124 0.392 0.585 1.000 0.500 CB 1.320 O: 6 4.491 1.284 0.792 0.590 1.000 0.200 C 0.801 P: 7 4.709 1.527 1.102 0.319 0.833 0.500 CB 0.877 7 residues pruned to eliminate duplicates Q: 6 4.350 1.591 0.770 0.536 1.000 0.600 CB 0.667 R: 7 2.895 1.487 0.787 0.248 0.500 0.333 CB 1.189 S: 6 4.705 1.544 0.557 0.460 0.800 0.400 CA 1.139 T: 10 4.624 1.434 0.386 0.489 0.889 0.667 CB 0.882 U: 9 2.548 1.464 0.148 0.242 0.750 0.250 CB 0.962 V: 7 2.598 1.769 0.415 0.235 0.667 0.333 CB 0.865 6 0.953 1.290 -0.002 0.308 0.400 0.400 N 1.024 ? W: 6 3.577 1.369 0.303 0.623 0.800 0.600 CB 0.998 X: 6 4.611 1.258 0.430 0.865 1.000 1.000 CB 0.839 Y: 7 6.777 1.426 0.506 0.633 1.000 0.667 CB 1.137 7 1.179 1.200 -0.161 0.348 0.667 0.333 N 0.845 ? Z: 6 2.227 1.835 0.011 0.404 0.800 0.400 CB 0.743 Z: 7 4.297 1.876 0.260 0.389 0.833 0.667 CB 1.002 6 residues pruned to eliminate duplicates Z: 7 2.760 1.433 0.185 0.363 0.833 0.667 N 0.923 Z: 9 4.202 1.457 0.262 0.648 0.875 0.375 CB 0.804 Z: 6 2.645 1.420 0.256 0.299 0.800 0.600 CB 1.038 Z: 6 3.866 1.307 0.613 0.433 1.000 0.400 N 0.879 6 1.525 1.345 0.546 0.344 0.800 0.400 CB 0.486 ? Z: 6 4.201 1.574 0.287 0.576 0.800 0.800 CB 1.078 6 1.379 1.372 0.197 0.483 0.600 0.600 CB 0.637 ? Z: 6 5.068 1.643 0.525 0.426 0.800 0.400 CA 1.221 7 1.188 1.150 0.197 0.354 0.667 0.500 CB 0.619 ? Z: 7 2.366 1.175 0.924 0.469 0.667 0.500 N 0.661 6 1.686 1.494 0.643 0.255 0.400 0.200 CB 1.017 ? Z: 6 3.943 1.332 0.410 0.398 1.000 0.800 CB 1.045 Z: 6 3.051 1.619 0.166 0.699 1.000 0.800 CB 0.603 Z: 6 2.488 1.452 0.823 0.290 0.600 0.400 CB 0.887 9 1.946 1.262 0.374 0.264 0.625 0.250 O 0.831 ? Z: 8 3.232 1.463 0.501 0.458 0.714 0.571 CB 0.812 9 1.601 1.353 0.280 0.183 0.750 0.250 CB 0.638 ? Z: 6 2.895 1.567 0.289 0.326 0.600 0.400 N 1.293 Z: 6 3.048 1.440 0.421 0.348 0.800 0.600 C 0.982 Z: 7 2.728 1.359 0.133 0.413 0.833 0.667 CB 0.950 7 residues pruned to eliminate duplicates Z: 7 2.812 2.027 0.665 0.184 0.667 0.333 CB 0.746 Z: 10 3.356 1.418 0.305 0.353 0.667 0.333 CB 1.064 6 0.820 1.286 0.357 0.254 0.600 0.200 C 0.464 ? 7 1.389 1.701 0.249 0.248 0.667 0.500 CB 0.535 ? Z: 6 5.725 1.406 1.891 0.624 0.800 0.200 CB 0.701 Z: 8 3.876 1.387 0.590 0.391 0.857 0.429 N 0.869 Z: 6 4.139 1.475 0.706 0.538 0.800 0.800 CB 0.886 Z: 10 2.570 1.349 0.589 0.143 0.889 0.444 CB 0.700 Z: 7 2.674 1.471 0.386 0.287 0.833 0.167 CB 0.817 6 1.783 1.282 0.056 0.300 0.800 0.400 N 0.921 ? Z: 6 2.238 1.386 0.143 0.271 0.800 0.200 C 1.024 Z: 6 5.588 1.513 0.247 0.776 1.000 0.800 O 1.038 3 residues pruned to eliminate duplicates Z: 10 2.614 1.281 0.949 0.310 0.667 0.333 CB 0.646 Using tripeptides from previous cycle as seeds Z: 8 3.028 1.045 0.423 0.478 1.000 0.429 N 0.787 6 1.534 1.036 0.140 0.435 0.800 0.400 C 0.777 ? Z: 7 5.598 1.761 0.195 0.467 0.833 0.500 N 1.348 Z: 6 3.785 1.915 -0.015 0.153 1.000 0.200 CB 1.374 5 residues pruned to eliminate duplicates Z: 6 4.093 1.407 0.286 0.448 1.000 0.600 O 1.067 Z: 7 5.199 1.440 0.684 0.649 1.000 0.500 O 0.762 Z: 8 5.986 1.590 0.470 0.658 1.000 0.571 CB 0.836 12 residues pruned to eliminate duplicates Z: 8 7.462 1.579 0.468 0.752 1.000 0.571 CB 0.971 8 residues pruned to eliminate duplicates Z: 6 6.899 1.797 0.687 0.613 1.000 0.800 CB 0.914 6 residues pruned to eliminate duplicates Z: 9 7.598 1.711 0.742 0.483 1.000 0.375 CB 0.917 9 residues pruned to eliminate duplicates Z: 6 3.921 1.636 0.818 0.457 0.800 0.600 CB 0.770 6 residues pruned to eliminate duplicates Z: 7 3.364 1.497 0.349 0.451 0.833 0.500 CB 0.858 7 residues pruned to eliminate duplicates Z: 8 4.320 1.696 0.155 0.354 1.000 0.429 N 0.976 8 residues pruned to eliminate duplicates Z: 7 4.650 1.766 0.493 0.368 0.833 0.333 CB 0.995 7 residues pruned to eliminate duplicates Z: 7 3.736 1.651 0.455 0.249 0.667 0.333 N 1.271 7 residues pruned to eliminate duplicates Z: 7 4.185 1.782 0.408 0.278 1.000 0.667 N 0.875 7 residues pruned to eliminate duplicates Z: 7 3.476 1.699 0.335 0.265 0.833 0.667 N 0.981 7 residues pruned to eliminate duplicates Z: 11 4.464 1.586 0.559 0.220 0.700 0.400 N 1.132 11 residues pruned to eliminate duplicates Z: 8 4.188 1.645 0.601 0.320 0.714 0.714 N 1.026 8 residues pruned to eliminate duplicates Z: 7 3.804 1.668 0.283 0.525 0.833 0.333 CB 0.850 Z: 7 5.441 1.710 0.595 0.503 1.000 0.333 CB 0.812 7 residues pruned to eliminate duplicates Z: 6 2.720 1.725 0.409 0.365 0.800 0.600 CB 0.723 7 residues pruned to eliminate duplicates Z: 6 6.654 1.763 0.273 0.793 1.000 0.600 CB 1.025 6 residues pruned to eliminate duplicates Z: 7 2.541 1.410 0.338 0.451 0.667 0.333 CB 0.867 Z: 7 3.426 1.465 1.190 0.606 0.833 0.500 CB 0.473 6 residues pruned to eliminate duplicates Z: 9 4.826 1.279 0.808 0.580 0.875 0.750 CB 0.781 8 residues pruned to eliminate duplicates Z: 6 5.111 1.559 0.779 0.741 0.800 0.200 CB 0.830 7 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 7 E: 6 F: 6 G: 7 H: 10 I: 6 J: 11 K: 10 L: 6 M: 6 N: 9 O: 6 P: 8 CC for partial structure against native data = 6.86 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.488, Connect. = 0.607 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.641 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.674 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.688 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.697 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.704 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.710 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.719 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 548 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.050 2.073 -0.417 0.686 1.000 0.600 CB 1.265 B: 7 8.177 1.902 0.288 0.669 1.000 0.500 N 1.166 6 residues pruned to eliminate duplicates C: 7 4.686 1.849 0.134 0.454 0.667 0.333 N 1.435 D: 6 6.737 1.992 0.120 0.718 0.800 0.800 CB 1.385 E: 12 10.184 1.948 0.472 0.427 0.727 0.545 O 1.588 F: 7 4.468 1.836 0.140 0.377 0.833 0.333 CB 1.192 G: 6 14.099 2.140 0.283 0.787 1.000 0.600 C 1.785 H: 6 3.965 1.815 -0.096 0.463 0.800 0.400 CB 1.402 I: 8 6.866 1.749 0.584 0.485 0.714 0.429 CB 1.331 J: 7 3.004 1.389 0.541 0.706 0.833 0.500 CB 0.570 K: 6 8.067 1.847 0.182 0.843 1.000 0.800 CB 1.230 L: 6 2.305 1.562 0.261 0.381 0.600 0.200 CB 0.990 M: 7 3.223 1.400 0.784 0.455 0.667 0.667 CB 0.827 N: 7 2.610 1.382 0.527 0.383 0.667 0.333 N 0.857 O: 6 5.797 2.002 0.096 0.810 1.000 0.600 CB 0.902 6 residues pruned to eliminate duplicates P: 7 3.057 1.840 -0.150 0.347 0.833 0.667 CB 1.132 Q: 9 11.729 1.894 0.626 0.608 0.750 0.500 N 1.620 9 residues pruned to eliminate duplicates R: 6 7.188 1.780 0.623 0.681 0.800 0.800 N 1.178 6 1.834 1.771 -0.192 0.487 0.600 0.200 CB 0.968 ? S: 6 5.655 1.760 0.445 0.562 0.800 0.400 CB 1.170 12 residues pruned to eliminate duplicates T: 6 2.049 1.741 0.292 0.445 0.800 0.400 CB 0.539 U: 6 2.137 1.460 0.153 0.529 0.800 0.600 CB 0.690 V: 8 6.840 1.592 0.510 0.730 0.857 0.714 CB 1.020 8 residues pruned to eliminate duplicates W: 6 6.393 2.305 0.339 0.809 1.000 1.000 CB 0.708 X: 8 2.484 1.450 0.555 0.247 0.571 0.429 N 0.976 Y: 8 2.536 1.721 0.321 0.234 0.714 0.143 CB 0.804 Z: 6 2.084 1.353 -0.108 0.374 1.000 0.600 CB 0.883 Z: 6 3.953 1.900 0.037 0.505 0.800 0.600 CB 1.116 Z: 9 5.544 1.953 0.236 0.448 0.625 0.500 CB 1.371 10 residues pruned to eliminate duplicates Z: 7 2.085 1.383 0.275 0.244 0.667 0.500 CB 0.974 6 residues pruned to eliminate duplicates Z: 9 3.054 1.633 0.489 0.186 0.750 0.250 CB 0.863 10 residues pruned to eliminate duplicates Z: 6 2.087 1.398 0.089 0.297 0.800 0.400 N 0.961 Z: 6 2.673 1.219 0.472 0.298 0.800 0.400 C 1.044 Z: 6 8.642 1.903 0.165 0.690 1.000 0.800 O 1.464 5 residues pruned to eliminate duplicates Z: 6 6.585 1.561 1.189 0.559 0.800 0.600 CB 1.017 Z: 11 3.548 1.506 0.176 0.263 0.700 0.600 CB 1.185 8 1.735 1.498 0.705 0.273 0.571 0.429 CB 0.581 ? 6 1.092 1.051 0.179 0.294 1.000 0.600 CB 0.496 ? Z: 6 4.537 1.508 0.989 0.439 0.800 0.600 CB 0.900 Z: 6 2.813 1.441 0.246 0.299 0.800 0.600 N 1.095 Z: 6 3.920 1.247 0.621 0.556 0.800 0.400 CB 1.026 Z: 8 5.315 1.475 0.405 0.472 1.000 0.286 N 0.997 5 residues pruned to eliminate duplicates Z: 8 3.848 1.278 0.496 0.501 0.857 0.286 CB 0.887 Z: 9 5.902 1.734 0.527 0.248 0.875 0.375 N 1.204 Z: 8 3.360 1.866 0.100 0.232 0.857 0.429 CB 0.986 Z: 8 3.121 1.497 0.440 0.190 0.714 0.429 CB 1.110 Z: 7 5.045 1.334 0.590 0.543 0.833 0.667 O 1.118 8 1.395 1.215 0.441 0.179 0.571 0.286 C 0.777 ? Z: 8 5.465 1.661 0.561 0.296 0.714 0.429 O 1.402 Z: 7 2.313 1.095 0.520 0.337 0.833 0.500 CB 0.814 6 1.717 1.432 0.125 0.242 0.600 0.400 N 1.072 ? Z: 10 5.354 1.272 0.707 0.487 1.000 0.556 CB 0.833 Z: 8 4.751 1.992 0.561 0.308 0.571 0.286 N 1.250 8 residues pruned to eliminate duplicates 6 1.322 1.129 0.329 0.273 0.800 0.800 C 0.637 ? Z: 10 3.455 1.280 0.826 0.262 0.778 0.222 N 0.831 Z: 7 2.942 1.455 0.311 0.392 0.667 0.667 N 1.059 Using tripeptides from previous cycle as seeds Z: 8 8.706 1.950 0.303 0.476 0.857 0.571 CB 1.548 Z: 6 4.401 1.688 0.182 0.485 0.800 0.400 O 1.252 Z: 7 2.649 1.610 -0.172 0.256 1.000 0.333 CB 1.074 Z: 7 5.324 1.515 0.766 0.337 0.833 0.333 O 1.165 Z: 6 2.556 1.576 0.278 0.445 0.600 0.200 O 1.001 6 residues pruned to eliminate duplicates Z: 7 4.627 1.830 0.225 0.260 0.833 0.167 CB 1.332 7 residues pruned to eliminate duplicates Z: 9 5.024 1.471 0.808 0.371 0.750 0.500 CB 1.022 Z: 6 2.917 1.545 0.081 0.342 1.000 0.800 CB 0.928 6 residues pruned to eliminate duplicates Z: 6 4.130 1.259 1.540 0.335 0.800 0.400 CA 0.864 Z: 7 6.601 1.374 1.031 0.569 0.833 0.833 CA 1.084 5 residues pruned to eliminate duplicates 8 1.863 1.239 0.946 0.720 1.000 0.286 CB 0.239 ? Z: 7 5.914 1.654 0.151 0.765 1.000 1.000 O 1.003 7 residues pruned to eliminate duplicates Z: 10 4.543 1.896 0.270 0.349 0.556 0.111 N 1.333 10 residues pruned to eliminate duplicates Z: 8 6.060 1.968 0.178 0.512 0.714 0.286 N 1.367 8 residues pruned to eliminate duplicates Z: 11 10.445 1.957 0.419 0.361 0.900 0.400 CB 1.535 11 residues pruned to eliminate duplicates Z: 8 8.455 2.272 0.738 0.430 0.571 0.143 N 1.522 8 residues pruned to eliminate duplicates Z: 13 8.889 1.911 0.359 0.393 0.750 0.417 N 1.475 13 residues pruned to eliminate duplicates Z: 12 12.730 2.032 0.592 0.410 0.818 0.455 CB 1.594 12 residues pruned to eliminate duplicates Z: 11 8.495 2.062 0.287 0.343 0.700 0.300 N 1.715 11 residues pruned to eliminate duplicates Z: 10 8.643 2.139 0.222 0.343 0.778 0.333 N 1.681 10 residues pruned to eliminate duplicates Z: 6 2.663 1.308 0.409 0.518 0.800 0.600 CB 0.794 Z: 6 3.404 1.390 0.369 0.778 0.600 0.400 N 1.043 Z: 8 4.839 1.623 0.046 0.577 0.857 0.714 N 1.167 6 residues pruned to eliminate duplicates Z: 8 6.230 1.553 0.240 0.597 1.000 0.714 CB 1.115 8 residues pruned to eliminate duplicates Z: 6 2.937 1.359 0.482 0.581 0.800 0.600 CB 0.754 Z: 8 5.140 1.595 0.420 0.416 0.714 0.429 CB 1.311 6 residues pruned to eliminate duplicates Z: 6 4.520 1.588 0.463 0.362 0.800 0.600 O 1.262 5 residues pruned to eliminate duplicates Z: 6 14.623 2.230 0.691 0.707 1.000 0.800 N 1.437 Z: 7 9.712 2.180 0.641 0.583 0.833 0.333 N 1.228 Z: 7 6.531 2.218 0.320 0.467 0.833 0.500 CB 1.130 7 residues pruned to eliminate duplicates Z: 7 9.698 2.183 0.565 0.583 1.000 0.167 CB 1.070 7 residues pruned to eliminate duplicates Z: 7 6.498 2.320 0.273 0.557 0.833 0.333 CB 1.020 7 residues pruned to eliminate duplicates Z: 11 6.954 1.750 0.605 0.492 0.700 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 8 7.323 1.590 0.321 0.663 1.000 0.571 N 1.132 8 residues pruned to eliminate duplicates Z: 6 8.445 1.825 0.345 0.794 1.000 0.400 N 1.190 11 residues pruned to eliminate duplicates Z: 7 8.162 1.718 0.475 0.643 1.000 0.500 N 1.150 7 residues pruned to eliminate duplicates Z: 8 3.732 1.581 -0.025 0.567 0.857 0.429 CB 1.000 7 residues pruned to eliminate duplicates Z: 10 9.027 1.444 0.755 0.653 1.000 0.444 N 1.030 10 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 6 D: 7 E: 6 F: 6 G: 6 H: 8 I: 7 J: 10 K: 6 L: 8 M: 7 N: 9 O: 6 P: 6 Q: 8 R: 9 S: 6 T: 9 CC for partial structure against native data = 7.28 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.503, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.651 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.684 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.703 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, 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 545 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.238 1.797 0.726 0.265 0.600 0.400 O 1.331 B: 6 10.883 2.114 0.150 0.743 1.000 0.800 O 1.611 C: 7 4.052 1.744 0.041 0.540 1.000 0.833 CB 0.875 7 residues pruned to eliminate duplicates D: 9 6.159 1.567 0.718 0.308 0.750 0.375 O 1.335 E: 9 7.612 1.388 0.698 0.651 0.875 0.375 N 1.135 F: 6 3.460 1.820 0.424 0.318 0.600 0.400 N 1.216 G: 8 5.206 1.885 0.214 0.456 0.714 0.429 CB 1.259 H: 7 2.897 1.224 0.729 0.706 1.000 0.667 CB 0.464 I: 6 10.881 2.369 0.331 0.794 1.000 1.000 CB 1.192 J: 8 5.880 1.614 0.922 0.405 0.714 0.286 N 1.108 K: 9 7.438 1.896 0.043 0.685 1.000 0.750 CB 1.122 8 residues pruned to eliminate duplicates L: 6 5.513 1.462 0.825 0.663 0.800 0.600 O 0.993 M: 6 7.587 1.642 0.330 0.856 1.000 0.800 N 1.146 N: 7 8.714 1.635 0.306 0.876 1.000 0.667 CB 1.211 6 residues pruned to eliminate duplicates O: 6 2.566 1.407 -0.008 0.579 0.800 0.200 N 0.953 P: 7 3.817 1.430 0.298 0.448 0.667 0.500 CB 1.329 Q: 6 4.696 1.577 1.033 0.375 0.800 0.600 CB 0.935 6 residues pruned to eliminate duplicates R: 8 2.905 1.477 0.223 0.444 0.857 0.429 CB 0.752 S: 7 3.729 1.641 0.236 0.347 0.833 0.500 CB 1.063 6 1.943 1.028 0.320 0.573 0.800 0.400 CA 0.746 ? T: 7 4.754 1.406 0.441 0.525 0.833 0.333 O 1.122 U: 6 5.934 1.868 -0.017 0.847 1.000 0.800 CB 1.073 6 residues pruned to eliminate duplicates V: 8 4.530 1.647 0.282 0.535 0.714 0.571 CB 1.097 7 residues pruned to eliminate duplicates W: 7 5.877 1.678 0.154 0.509 1.000 0.667 CB 1.228 X: 6 2.276 1.446 0.195 0.471 0.800 0.800 N 0.758 Y: 7 5.186 1.750 0.467 0.405 0.833 0.500 CB 1.093 8 residues pruned to eliminate duplicates 6 1.388 1.300 0.172 0.289 0.600 0.600 CB 0.861 ? Z: 7 3.470 1.456 0.462 0.244 0.833 0.500 CA 1.072 Z: 11 2.282 1.292 0.324 0.327 0.900 0.500 CB 0.567 Z: 6 2.949 1.059 0.871 0.587 0.800 0.800 O 0.765 Z: 7 2.662 1.692 1.195 0.083 0.500 0.500 CB 1.003 Z: 10 2.647 1.249 0.457 0.450 0.778 0.667 CB 0.656 Z: 7 7.110 1.462 0.771 0.896 1.000 0.833 N 0.803 Z: 7 2.310 1.761 0.245 0.212 0.667 0.333 CB 0.906 Z: 7 3.787 1.454 0.468 0.664 0.833 0.500 O 0.747 Z: 6 3.966 1.428 0.656 0.428 0.800 0.600 CA 1.010 Z: 8 4.823 1.487 0.358 0.426 0.857 0.714 N 1.138 6 1.556 1.409 -0.094 0.100 0.800 0.400 CB 1.136 ? Z: 8 2.328 1.305 0.273 0.291 0.714 0.429 CB 0.938 Z: 8 2.191 1.445 0.478 0.282 0.571 0.429 CB 0.868 6 1.071 1.293 0.366 0.297 0.800 0.600 CB 0.425 ? Z: 11 4.529 1.563 0.144 0.327 0.900 0.600 CB 1.076 7 1.785 1.419 0.119 0.305 0.667 0.667 CB 0.855 ? 9 1.796 1.292 -0.195 0.286 1.000 0.750 CB 0.777 ? Z: 7 6.482 1.427 0.381 0.770 1.000 0.833 C 1.057 Z: 6 3.151 1.504 0.420 0.493 0.600 0.600 CB 1.107 Z: 6 3.834 1.756 0.217 0.197 0.800 0.600 N 1.439 Z: 14 3.670 1.190 0.425 0.272 0.769 0.308 N 1.010 7 1.642 1.076 0.434 0.320 0.667 0.667 C 0.795 ? Z: 8 2.786 1.354 0.508 0.224 0.857 0.429 CB 0.831 Z: 6 5.229 1.621 1.210 0.277 0.800 0.400 CB 1.049 Z: 7 4.157 1.491 0.344 0.393 1.000 0.333 N 0.948 Z: 8 5.061 1.506 0.490 0.373 0.714 0.286 O 1.367 6 0.995 1.166 0.143 0.342 0.800 0.600 N 0.496 ? Z: 6 3.505 1.565 0.463 0.352 0.800 0.400 N 1.005 6 residues pruned to eliminate duplicates Z: 7 3.417 1.309 0.310 0.330 1.000 0.500 N 0.981 7 1.453 1.328 0.111 0.265 0.833 0.333 N 0.631 ? Z: 8 2.207 1.229 0.148 0.284 0.857 0.714 CB 0.880 Z: 9 3.766 1.651 0.123 0.216 0.750 0.250 CB 1.338 6 residues pruned to eliminate duplicates Z: 6 2.913 1.497 0.615 0.100 0.800 0.400 O 1.123 6 1.580 1.338 0.258 0.100 0.800 0.600 N 0.875 ? Using tripeptides from previous cycle as seeds Z: 6 9.812 2.136 0.437 0.528 0.800 0.200 CB 1.739 6 residues pruned to eliminate duplicates Z: 7 14.154 1.920 0.606 0.799 1.000 0.833 CB 1.443 6 residues pruned to eliminate duplicates Z: 6 9.521 2.060 0.249 0.713 0.800 0.600 C 1.705 6 residues pruned to eliminate duplicates Z: 7 11.406 1.880 0.477 0.656 1.000 0.500 CB 1.451 7 residues pruned to eliminate duplicates Z: 11 8.755 1.901 0.303 0.381 0.800 0.400 O 1.585 15 residues pruned to eliminate duplicates Z: 6 5.171 1.706 0.257 0.611 1.000 0.200 N 0.970 6 residues pruned to eliminate duplicates Z: 6 3.439 2.022 0.199 0.311 0.600 0.600 O 1.303 6 residues pruned to eliminate duplicates Z: 11 9.479 1.912 0.725 0.327 0.800 0.600 CB 1.373 11 residues pruned to eliminate duplicates Z: 12 6.981 1.843 0.282 0.276 0.909 0.455 CB 1.262 12 residues pruned to eliminate duplicates Z: 8 7.188 2.070 0.289 0.347 0.714 0.571 O 1.684 8 residues pruned to eliminate duplicates Z: 10 6.546 1.826 0.363 0.374 0.778 0.444 CB 1.290 10 residues pruned to eliminate duplicates Z: 6 2.517 1.859 0.495 0.236 0.600 0.400 CB 0.918 6 residues pruned to eliminate duplicates Z: 7 3.364 1.902 0.126 0.367 0.500 0.333 CB 1.479 Z: 7 4.968 1.670 0.372 0.655 0.833 0.833 CB 0.920 4 residues pruned to eliminate duplicates Z: 6 2.553 1.554 -0.309 0.285 1.000 0.800 CB 1.356 6 residues pruned to eliminate duplicates Z: 7 4.853 1.766 0.424 0.266 0.833 0.500 CB 1.235 Z: 7 2.270 1.497 0.158 0.283 0.667 0.333 N 1.025 Z: 7 5.207 1.346 0.422 0.671 1.000 0.333 CB 0.948 Z: 9 6.092 1.552 0.562 0.471 1.000 0.375 CB 0.915 5 residues pruned to eliminate duplicates Z: 6 4.704 1.626 0.453 0.389 1.000 0.200 O 1.001 6 residues pruned to eliminate duplicates Z: 8 4.026 1.390 0.352 0.325 1.000 0.143 O 0.982 6 1.641 1.315 0.007 0.344 1.000 0.200 N 0.657 ? Z: 6 2.391 1.233 0.253 0.419 0.800 0.600 O 0.941 Z: 6 6.196 1.961 0.667 0.329 0.800 0.600 N 1.279 6 residues pruned to eliminate duplicates Z: 6 4.076 2.028 0.293 0.227 0.800 0.400 N 1.194 6 residues pruned to eliminate duplicates Z: 6 7.714 1.679 0.490 0.847 1.000 1.000 CB 1.023 7 residues pruned to eliminate duplicates Z: 6 9.231 1.892 0.314 0.833 1.000 0.400 CB 1.246 6 residues pruned to eliminate duplicates Z: 8 6.171 1.604 0.231 0.785 0.857 0.571 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 7.186 1.737 0.617 0.661 0.833 0.500 CB 1.080 8 residues pruned to eliminate duplicates Z: 8 8.457 1.859 0.515 0.600 1.000 0.571 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 7.653 1.882 0.359 0.456 0.833 0.333 O 1.534 7 residues pruned to eliminate duplicates Z: 6 7.895 1.716 0.513 0.460 1.000 0.400 N 1.416 5 residues pruned to eliminate duplicates Z: 8 8.265 1.838 0.385 0.390 1.000 0.429 CB 1.378 8 residues pruned to eliminate duplicates Z: 8 12.020 2.095 0.482 0.644 1.000 0.714 CB 1.279 6 residues pruned to eliminate duplicates Z: 6 12.258 2.452 0.237 0.735 1.000 0.800 N 1.464 8 residues pruned to eliminate duplicates Z: 6 17.327 2.465 0.817 0.708 1.000 0.800 N 1.433 6 residues pruned to eliminate duplicates Z: 7 9.080 2.163 0.231 0.721 1.000 0.667 N 1.140 7 residues pruned to eliminate duplicates Z: 10 5.548 1.739 0.151 0.613 0.667 0.444 CB 1.246 8 residues pruned to eliminate duplicates Z: 7 6.861 1.729 0.226 0.587 0.833 0.167 N 1.458 8 residues pruned to eliminate duplicates Z: 8 5.315 1.716 0.309 0.506 0.714 0.286 N 1.245 8 residues pruned to eliminate duplicates Z: 12 8.876 1.817 0.511 0.438 0.818 0.364 N 1.271 9 residues pruned to eliminate duplicates Z: 9 8.413 1.796 0.370 0.706 0.750 0.500 N 1.336 10 residues pruned to eliminate duplicates Z: 11 10.918 1.648 0.518 0.736 1.000 0.600 N 1.116 9 residues pruned to eliminate duplicates Z: 11 10.353 1.707 0.478 0.624 1.000 0.300 N 1.155 11 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 8 E: 8 F: 7 G: 14 H: 8 I: 7 J: 7 K: 6 L: 7 M: 9 N: 10 O: 11 P: 8 Q: 6 R: 6 S: 8 T: 6 U: 11 CC for partial structure against native data = 8.59 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.432, Connect. = 0.616 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.650 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.569, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3036 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 556 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.060 2.037 0.409 0.802 1.000 0.857 CB 1.523 B: 8 14.007 2.171 0.733 0.686 1.000 0.571 N 1.187 C: 8 11.494 1.898 0.414 0.724 1.000 0.714 CB 1.323 8 residues pruned to eliminate duplicates D: 9 6.468 2.013 0.212 0.428 0.750 0.500 CB 1.347 E: 10 5.138 1.715 0.098 0.351 0.778 0.444 N 1.374 F: 11 2.557 1.398 0.293 0.234 0.600 0.200 O 1.017 G: 8 3.270 1.957 0.290 0.236 0.714 0.429 CB 0.931 H: 10 4.672 1.767 0.188 0.423 0.889 0.667 CB 0.905 I: 7 8.186 2.014 0.402 0.543 1.000 0.667 CB 1.135 J: 9 3.823 1.829 0.457 0.283 0.625 0.375 CB 1.037 9 residues pruned to eliminate duplicates K: 6 11.274 2.310 -0.036 0.799 1.000 0.800 CB 1.743 6 residues pruned to eliminate duplicates L: 8 6.109 1.943 -0.141 0.642 1.000 0.429 CB 1.212 8 residues pruned to eliminate duplicates M: 10 4.256 1.476 0.203 0.350 0.889 0.667 CB 1.058 N: 6 2.504 1.769 0.243 0.434 0.800 0.800 CB 0.681 6 residues pruned to eliminate duplicates O: 10 5.776 1.727 0.208 0.463 0.889 0.667 CB 1.078 P: 7 8.308 1.536 0.577 0.788 1.000 0.667 CB 1.087 Q: 7 5.964 1.758 0.334 0.548 0.833 0.333 CB 1.189 R: 6 5.420 1.918 0.042 0.512 0.800 0.800 CB 1.499 S: 7 3.426 1.580 0.649 0.512 0.833 0.333 CB 0.637 T: 8 5.275 1.285 0.593 0.451 1.000 0.571 CB 1.024 U: 12 6.625 1.667 0.320 0.321 0.818 0.273 N 1.350 V: 8 3.190 1.565 0.460 0.275 0.571 0.429 N 1.192 W: 11 9.173 1.573 0.955 0.458 0.900 0.700 CB 1.094 X: 7 6.686 2.001 0.286 0.480 0.833 0.500 CB 1.300 8 residues pruned to eliminate duplicates Y: 8 9.610 1.768 0.637 0.559 1.000 0.714 CB 1.186 6 residues pruned to eliminate duplicates Z: 10 12.757 1.937 0.500 0.612 0.889 0.778 CB 1.480 Z: 10 3.500 1.357 0.467 0.276 0.778 0.556 N 0.970 Z: 7 10.549 2.062 0.262 0.678 1.000 0.667 N 1.406 Z: 7 2.085 1.630 0.570 0.245 0.500 0.333 CB 0.893 Z: 6 4.600 1.792 0.316 0.524 1.000 0.600 CB 0.852 Z: 6 2.567 1.581 0.074 0.285 0.800 0.400 N 1.078 Z: 6 5.034 1.649 0.502 0.405 0.800 0.600 CB 1.256 6 residues pruned to eliminate duplicates Z: 7 4.113 1.664 0.463 0.260 0.833 0.667 CB 1.089 Z: 8 3.892 1.533 0.703 0.281 0.714 0.429 CB 1.009 Z: 9 4.072 1.647 0.132 0.324 0.875 0.375 CB 1.071 9 residues pruned to eliminate duplicates Z: 8 3.330 1.658 0.416 0.295 0.571 0.571 N 1.180 Z: 6 5.674 2.050 0.085 0.472 1.000 0.200 CB 1.174 Z: 6 2.486 1.634 0.489 0.277 0.600 0.400 CB 0.980 Z: 6 3.936 1.631 0.456 0.472 0.600 0.400 O 1.271 Z: 6 5.878 1.581 0.403 0.494 1.000 0.600 CA 1.193 Z: 7 5.123 1.602 0.599 0.295 0.833 0.667 N 1.233 Z: 10 5.115 1.964 -0.030 0.288 0.778 0.444 CB 1.459 9 residues pruned to eliminate duplicates Z: 7 3.117 1.569 0.380 0.083 0.833 0.500 N 1.209 7 residues pruned to eliminate duplicates Z: 11 2.093 1.761 -0.002 0.374 0.800 0.600 CB 0.539 Z: 10 7.737 1.639 0.645 0.391 0.778 0.333 O 1.381 11 residues pruned to eliminate duplicates Z: 6 5.055 1.591 0.767 0.518 0.800 0.400 CB 0.987 Z: 8 2.443 1.548 0.059 0.299 0.857 0.286 CB 0.823 6 1.898 1.654 -0.127 0.414 0.800 0.800 CB 0.803 ? Z: 10 4.089 1.573 0.698 0.341 0.667 0.556 CB 0.910 10 residues pruned to eliminate duplicates Z: 11 4.792 1.707 0.353 0.171 0.800 0.200 CB 1.223 7 residues pruned to eliminate duplicates Z: 7 2.449 1.618 0.027 0.306 0.833 0.333 CB 0.896 Z: 6 3.096 1.357 0.466 0.498 1.000 0.600 N 0.698 7 1.961 1.301 0.594 0.396 0.667 0.500 CB 0.646 ? Z: 6 5.605 1.525 0.439 0.447 1.000 0.600 CB 1.206 Z: 7 3.366 1.812 0.588 0.606 0.667 0.667 CB 0.647 Z: 7 4.291 1.578 0.386 0.297 0.833 0.333 CB 1.207 4 residues pruned to eliminate duplicates Z: 7 2.609 1.343 -0.120 0.484 1.000 0.500 CB 0.915 Z: 9 3.629 1.377 0.739 0.185 0.750 0.250 C 1.043 Z: 6 4.353 1.405 0.641 0.485 0.800 0.600 N 1.071 Z: 12 6.052 1.600 0.326 0.381 0.818 0.727 CB 1.193 11 residues pruned to eliminate duplicates Z: 6 4.475 1.207 0.568 0.863 1.000 0.600 CA 0.776 Z: 8 5.335 1.334 0.506 0.536 1.000 0.429 CB 0.969 6 1.249 1.418 0.083 0.271 0.600 0.400 CB 0.786 ? Z: 10 4.931 1.699 0.383 0.272 0.778 0.222 CB 1.165 10 residues pruned to eliminate duplicates Z: 14 5.013 1.650 0.477 0.309 0.615 0.385 N 1.147 Z: 11 2.800 1.383 0.347 0.268 0.700 0.300 CB 0.885 Z: 6 4.345 1.770 0.083 0.484 0.800 0.400 O 1.289 6 residues pruned to eliminate duplicates Z: 8 3.519 1.456 0.624 0.370 0.714 0.286 N 0.904 7 1.699 1.415 0.311 0.262 0.667 0.500 CB 0.736 ? Z: 7 8.002 1.807 0.726 0.604 0.833 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 8 3.659 1.809 0.053 0.230 0.714 0.571 O 1.392 Z: 6 2.101 1.870 0.538 0.287 0.800 0.400 CB 0.519 Z: 6 5.202 1.920 0.178 0.406 0.800 0.600 CB 1.419 Z: 6 4.043 1.305 0.461 0.720 1.000 0.800 CB 0.778 Z: 8 8.208 1.999 0.452 0.460 0.714 0.571 CB 1.559 Z: 12 6.850 1.777 0.150 0.590 0.909 0.545 CB 1.020 Z: 9 5.230 1.543 0.496 0.444 0.750 0.375 N 1.132 9 residues pruned to eliminate duplicates Z: 7 2.424 1.245 0.158 0.374 0.833 0.500 CB 0.942 Z: 6 2.613 1.216 0.325 0.514 1.000 0.400 CB 0.715 Z: 7 4.735 1.172 0.636 0.669 0.833 0.667 CA 1.035 7 residues pruned to eliminate duplicates Z: 9 6.341 1.649 0.339 0.389 0.875 0.500 CB 1.305 6 residues pruned to eliminate duplicates 6 1.904 1.310 0.050 0.490 0.800 0.400 N 0.781 ? Z: 6 3.193 1.590 0.411 0.427 0.600 0.400 N 1.145 4 residues pruned to eliminate duplicates Z: 6 5.422 1.600 0.306 0.558 0.800 0.800 CB 1.370 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.141 1.605 0.169 0.239 0.600 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 12 3.239 1.679 0.101 0.335 0.727 0.273 CB 0.869 12 residues pruned to eliminate duplicates Z: 8 3.879 1.680 0.163 0.669 1.000 0.571 CB 0.642 10 residues pruned to eliminate duplicates Z: 7 3.673 1.389 0.370 0.606 0.833 0.667 O 0.855 6 residues pruned to eliminate duplicates Z: 6 3.900 1.504 0.317 0.457 0.800 0.400 O 1.150 6 residues pruned to eliminate duplicates Z: 7 2.515 1.564 0.579 0.334 0.500 0.333 N 0.997 7 residues pruned to eliminate duplicates Z: 8 6.730 2.015 0.034 0.555 0.857 0.857 CB 1.350 7 residues pruned to eliminate duplicates Z: 6 2.875 1.524 0.177 0.256 0.800 0.600 N 1.186 Z: 9 4.200 1.762 0.092 0.244 0.750 0.500 N 1.384 7 residues pruned to eliminate duplicates Z: 8 3.783 1.871 -0.039 0.269 0.857 0.286 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 7.006 1.978 0.176 0.309 1.000 0.333 CB 1.520 9 residues pruned to eliminate duplicates Z: 6 2.489 1.465 0.107 0.408 0.800 0.600 O 0.945 5 residues pruned to eliminate duplicates 6 1.719 1.384 -0.101 0.207 1.000 0.400 CA 0.874 ? Z: 6 3.312 1.770 0.270 0.398 0.600 0.600 CB 1.223 6 residues pruned to eliminate duplicates Z: 11 4.042 1.582 0.501 0.280 0.700 0.100 CB 0.985 10 residues pruned to eliminate duplicates Z: 6 5.653 1.887 0.587 0.246 1.000 0.200 CB 1.132 9 residues pruned to eliminate duplicates Z: 6 3.015 1.527 0.940 0.195 0.600 0.400 N 1.091 6 residues pruned to eliminate duplicates Z: 9 4.876 1.787 0.353 0.140 0.875 0.250 N 1.272 11 residues pruned to eliminate duplicates Z: 6 6.154 1.530 0.657 0.374 1.000 0.400 O 1.243 5 residues pruned to eliminate duplicates Z: 6 3.607 1.804 0.184 0.267 0.800 0.400 CB 1.230 6 residues pruned to eliminate duplicates Z: 8 4.912 1.888 0.189 0.308 0.857 0.143 N 1.194 7 residues pruned to eliminate duplicates Z: 8 17.839 2.083 0.614 0.812 1.000 0.571 CB 1.529 8 residues pruned to eliminate duplicates Z: 9 11.384 1.909 0.170 0.787 1.000 0.625 N 1.401 9 residues pruned to eliminate duplicates Z: 9 11.276 2.081 0.437 0.576 0.875 0.625 N 1.416 9 residues pruned to eliminate duplicates Z: 9 13.049 2.066 0.623 0.599 0.875 0.500 N 1.431 9 residues pruned to eliminate duplicates Z: 9 11.295 2.023 0.707 0.610 0.875 0.625 N 1.191 9 residues pruned to eliminate duplicates Z: 10 6.710 1.785 0.505 0.417 0.889 0.556 CB 1.021 10 residues pruned to eliminate duplicates Z: 6 3.147 1.672 0.191 0.285 0.800 0.600 CA 1.126 6 residues pruned to eliminate duplicates Z: 8 5.413 1.820 0.190 0.461 0.714 0.429 CB 1.377 8 residues pruned to eliminate duplicates Z: 8 4.182 2.109 0.114 0.310 0.571 0.429 N 1.454 8 residues pruned to eliminate duplicates Z: 11 4.652 1.981 0.133 0.214 0.600 0.500 CB 1.530 11 residues pruned to eliminate duplicates Z: 14 8.435 1.901 0.244 0.417 0.769 0.615 CB 1.402 12 residues pruned to eliminate duplicates Z: 7 4.914 1.584 0.298 0.777 0.833 0.833 CB 0.917 7 residues pruned to eliminate duplicates Z: 13 10.615 1.933 0.304 0.499 0.833 0.583 CB 1.461 13 residues pruned to eliminate duplicates Z: 8 7.692 1.741 0.462 0.531 0.857 0.429 CB 1.292 8 residues pruned to eliminate duplicates Z: 6 4.678 1.807 0.497 0.553 0.600 0.200 CB 1.225 6 residues pruned to eliminate duplicates Z: 9 10.799 1.923 0.693 0.440 1.000 0.375 CB 1.246 7 residues pruned to eliminate duplicates Z: 11 9.333 1.866 0.370 0.455 1.000 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 9 11.482 1.939 0.743 0.441 1.000 0.250 CB 1.278 9 residues pruned to eliminate duplicates Z: 6 5.364 1.741 0.853 0.448 0.800 0.200 CB 0.981 6 residues pruned to eliminate duplicates Z: 6 4.272 1.625 0.420 0.510 1.000 0.600 N 0.820 6 residues pruned to eliminate duplicates Z: 8 6.328 1.935 0.139 0.299 0.857 0.286 CB 1.584 19 residues pruned to eliminate duplicates Z: 7 5.300 1.910 0.393 0.285 0.833 0.333 N 1.243 6 residues pruned to eliminate duplicates Z: 6 2.792 1.585 0.322 0.344 1.000 0.600 CB 0.707 Z: 6 19.477 2.283 0.644 0.855 1.000 0.600 N 1.712 18 residues pruned to eliminate duplicates Z: 8 7.913 1.783 0.380 0.860 0.857 0.714 CB 1.043 8 residues pruned to eliminate duplicates Z: 9 7.258 1.924 0.262 0.679 0.750 0.625 CB 1.196 9 residues pruned to eliminate duplicates Z: 8 6.641 1.932 0.363 0.629 0.714 0.429 CB 1.182 8 residues pruned to eliminate duplicates Z: 10 12.133 1.956 0.602 0.496 0.889 0.333 N 1.458 15 residues pruned to eliminate duplicates Z: 7 9.798 1.841 0.517 0.451 1.000 0.500 CB 1.506 7 residues pruned to eliminate duplicates Z: 7 7.809 2.052 0.437 0.499 0.833 0.333 N 1.298 8 residues pruned to eliminate duplicates Z: 9 10.662 2.154 0.205 0.411 1.000 0.500 CB 1.594 9 residues pruned to eliminate duplicates Z: 7 7.302 2.008 0.644 0.405 1.000 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 7 7.264 2.204 0.174 0.578 0.833 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 8 6.449 2.062 0.004 0.554 0.857 0.571 CB 1.304 8 residues pruned to eliminate duplicates Z: 9 8.236 2.078 0.147 0.484 1.000 0.750 N 1.242 9 residues pruned to eliminate duplicates Z: 10 6.131 1.967 0.521 0.413 0.778 0.444 N 0.962 10 residues pruned to eliminate duplicates Z: 12 11.202 1.781 0.651 0.529 0.818 0.455 CB 1.365 11 residues pruned to eliminate duplicates Z: 12 11.378 1.895 0.116 0.586 1.000 0.636 N 1.494 13 residues pruned to eliminate duplicates Z: 11 8.629 1.980 0.126 0.547 0.900 0.600 CB 1.298 11 residues pruned to eliminate duplicates Z: 14 7.709 1.879 0.202 0.436 0.923 0.231 CB 1.096 14 residues pruned to eliminate duplicates Z: 12 11.255 2.036 0.453 0.538 0.909 0.545 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 11.838 2.013 0.147 0.644 0.900 0.600 CB 1.575 11 residues pruned to eliminate duplicates Z: 13 13.209 2.029 0.411 0.502 0.917 0.417 CB 1.450 13 residues pruned to eliminate duplicates Z: 10 11.581 2.161 0.268 0.600 0.778 0.556 CB 1.647 10 residues pruned to eliminate duplicates Z: 12 11.780 1.859 0.494 0.560 0.909 0.182 N 1.327 12 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 6 D: 11 E: 6 F: 7 G: 6 H: 6 I: 7 J: 8 K: 7 L: 10 M: 10 N: 7 O: 8 P: 11 Q: 14 R: 11 S: 9 T: 7 U: 9 V: 11 CC for partial structure against native data = 9.80 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.495, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.577, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.688 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.595, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.586, Connect. = 0.720 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) 3049 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: 6 9.941 2.077 0.087 0.836 1.000 0.600 CB 1.474 B: 7 7.339 1.979 0.334 0.783 0.833 0.833 CB 1.061 C: 7 7.718 1.813 0.430 0.655 0.833 0.333 N 1.263 D: 8 5.274 1.852 0.093 0.460 0.857 0.429 N 1.198 E: 7 6.577 2.066 0.013 0.516 0.833 0.500 N 1.516 7 residues pruned to eliminate duplicates F: 7 8.050 1.856 0.536 0.553 1.000 0.833 CB 1.095 G: 10 4.827 1.774 -0.025 0.582 0.778 0.556 CB 1.106 6 1.307 1.383 -0.128 0.439 0.800 0.600 CB 0.646 ? H: 9 8.403 1.580 0.410 0.680 1.000 0.375 CB 1.130 7 residues pruned to eliminate duplicates I: 6 5.467 1.488 0.611 0.670 1.000 0.400 CB 0.872 J: 7 5.475 1.892 0.817 0.692 0.833 0.667 CB 0.655 7 residues pruned to eliminate duplicates K: 8 4.111 1.703 0.053 0.465 0.857 0.571 CB 1.048 8 1.823 1.296 0.306 0.215 0.857 0.571 CB 0.665 ? L: 6 3.751 1.826 0.438 0.532 0.600 0.400 CB 1.032 M: 7 6.656 1.172 1.224 0.716 1.000 0.667 CB 0.857 N: 9 4.535 1.742 0.093 0.354 0.875 0.625 CB 1.127 O: 7 5.887 1.876 0.284 0.651 0.833 0.500 CB 1.040 P: 7 4.740 1.780 0.513 0.392 0.833 0.500 CB 0.967 6 1.140 1.625 0.426 0.299 1.000 0.400 CB 0.275 ? 6 1.940 1.828 0.119 0.126 0.800 0.600 CB 0.846 ? Q: 6 5.359 1.396 0.550 0.638 0.800 0.600 N 1.217 6 residues pruned to eliminate duplicates R: 8 3.208 1.561 0.226 0.218 0.714 0.571 CB 1.236 S: 10 14.039 2.017 0.486 0.806 0.889 0.778 CB 1.345 T: 10 3.675 1.521 0.109 0.290 0.778 0.333 CB 1.181 U: 6 5.093 1.695 0.499 0.710 0.800 0.600 CB 0.926 V: 7 3.412 1.475 0.370 0.338 1.000 0.667 CB 0.823 W: 8 6.492 2.049 -0.126 0.685 1.000 0.571 CB 1.157 X: 10 4.468 1.884 -0.214 0.458 0.778 0.556 CB 1.351 9 residues pruned to eliminate duplicates Y: 6 5.225 1.466 0.617 0.740 0.800 0.400 CB 0.994 Z: 8 2.702 1.587 0.271 0.324 0.714 0.429 CB 0.860 Z: 7 4.868 1.292 0.767 0.804 0.833 0.667 N 0.801 6 residues pruned to eliminate duplicates 7 1.622 1.614 0.171 0.360 0.667 0.333 CB 0.611 ? Z: 8 4.000 1.460 -0.039 0.577 0.857 0.571 CB 1.168 Z: 7 2.954 1.574 0.228 0.297 0.667 0.667 CB 1.174 Z: 6 3.544 1.531 0.311 0.298 0.800 0.400 N 1.238 Z: 6 3.708 1.515 -0.033 0.388 1.000 0.600 CB 1.274 Z: 6 4.214 1.586 0.401 0.388 0.800 0.600 N 1.194 Z: 8 6.267 1.754 0.521 0.794 0.857 0.714 CB 0.800 Z: 7 4.068 1.742 0.282 0.319 0.833 0.667 N 1.089 9 residues pruned to eliminate duplicates Z: 8 5.765 1.402 0.710 0.669 0.857 0.429 CB 0.907 Z: 11 5.793 1.633 0.696 0.416 0.700 0.200 CB 1.031 Z: 7 3.653 1.871 0.590 0.414 0.667 0.333 CB 0.823 Z: 13 6.131 1.560 0.737 0.330 0.750 0.417 CB 1.049 11 residues pruned to eliminate duplicates Z: 6 2.420 1.396 0.415 0.327 0.600 0.600 CA 1.104 6 1.699 1.133 0.669 0.579 0.800 0.400 CB 0.466 ? Z: 6 2.684 1.565 0.012 0.299 0.800 0.800 O 1.186 Z: 6 3.531 1.689 0.233 0.424 0.800 0.600 CB 1.026 Z: 12 6.189 1.640 0.154 0.401 1.000 0.364 CB 1.094 6 residues pruned to eliminate duplicates Z: 10 4.839 1.799 0.347 0.239 0.778 0.444 CB 1.159 10 residues pruned to eliminate duplicates Z: 13 5.812 1.811 0.139 0.442 0.667 0.417 N 1.296 10 residues pruned to eliminate duplicates Z: 7 9.834 1.979 0.330 0.433 1.000 0.500 N 1.635 7 residues pruned to eliminate duplicates Z: 6 2.557 1.634 0.427 0.299 0.600 0.600 CB 1.023 Z: 6 4.659 1.318 0.513 0.682 1.000 0.800 CB 0.884 Z: 7 5.970 1.339 0.936 0.796 0.833 0.500 CB 0.870 8 1.592 1.262 0.750 0.071 0.571 0.286 CB 0.835 ? 6 1.673 1.610 -0.001 0.344 1.000 0.600 CB 0.551 ? Z: 6 2.741 1.415 0.560 0.287 0.800 0.600 O 0.882 Z: 11 5.230 1.897 0.366 0.321 0.600 0.400 CB 1.295 23 residues pruned to eliminate duplicates Z: 8 9.375 1.872 0.150 0.638 1.000 0.571 CB 1.446 7 residues pruned to eliminate duplicates Z: 10 2.221 1.515 0.452 0.153 0.444 0.333 C 1.159 Z: 8 3.816 1.391 0.257 0.457 1.000 0.429 CB 0.862 Z: 6 3.128 1.506 0.534 0.420 0.800 0.600 CB 0.823 7 1.373 1.033 0.406 0.342 0.667 0.500 N 0.688 ? Z: 6 5.255 1.452 0.636 0.446 1.000 1.000 N 1.046 6 residues pruned to eliminate duplicates Z: 7 2.486 1.257 0.018 0.541 0.833 0.500 CB 0.914 Z: 8 3.586 1.772 0.070 0.130 0.857 0.286 N 1.324 6 1.578 1.368 0.260 0.172 0.800 0.200 N 0.763 ? Z: 6 2.943 1.329 0.301 0.392 0.800 0.200 C 1.067 Z: 8 2.974 1.564 0.202 0.299 0.714 0.429 CB 1.048 Z: 7 2.857 1.206 0.420 0.356 1.000 0.500 C 0.796 Z: 6 4.338 1.509 0.234 0.479 1.000 0.400 CB 1.065 Z: 6 3.322 1.681 -0.117 0.651 0.800 0.600 N 1.086 Using tripeptides from previous cycle as seeds Z: 10 8.199 1.956 0.692 0.507 0.778 0.556 CB 1.054 9 residues pruned to eliminate duplicates Z: 13 10.942 1.645 0.882 0.699 0.917 0.667 CB 0.928 13 residues pruned to eliminate duplicates Z: 8 15.034 2.273 0.827 0.588 1.000 0.429 N 1.258 8 residues pruned to eliminate duplicates Z: 9 5.940 2.150 0.455 0.424 0.625 0.500 CB 1.162 9 residues pruned to eliminate duplicates Z: 6 5.029 2.131 0.168 0.650 1.000 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 6 4.715 1.815 0.478 0.464 0.800 0.400 CB 1.020 6 residues pruned to eliminate duplicates 6 1.037 1.605 -0.039 0.171 0.400 0.200 O 1.121 ? Z: 8 3.054 1.401 0.458 0.442 0.714 0.571 CB 0.840 Z: 6 2.610 1.566 0.852 0.192 0.600 0.400 N 0.969 7 1.902 1.299 0.449 0.343 0.667 0.000 C 0.734 ? Z: 6 5.690 1.330 1.140 0.577 0.800 0.800 O 1.038 6 residues pruned to eliminate duplicates Z: 6 2.902 1.439 0.407 0.426 0.600 0.400 N 1.154 6 residues pruned to eliminate duplicates Z: 8 6.229 1.563 0.512 0.385 0.857 0.429 CA 1.313 8 residues pruned to eliminate duplicates Z: 6 2.087 1.344 0.145 0.449 0.600 0.400 O 1.065 6 residues pruned to eliminate duplicates Z: 7 4.868 1.860 0.491 0.426 0.833 0.833 CB 0.929 7 residues pruned to eliminate duplicates Z: 7 5.718 1.860 0.422 0.519 0.833 0.667 CB 1.040 7 residues pruned to eliminate duplicates Z: 7 5.296 1.891 0.395 0.458 1.000 0.667 CB 0.855 7 residues pruned to eliminate duplicates Z: 7 6.867 1.900 0.530 0.488 1.000 0.667 CB 0.976 7 residues pruned to eliminate duplicates Z: 8 7.018 1.943 0.544 0.407 0.857 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 8 5.308 1.895 0.194 0.269 1.000 0.286 N 1.153 8 residues pruned to eliminate duplicates Z: 9 5.332 1.770 0.167 0.219 1.000 0.250 N 1.270 9 residues pruned to eliminate duplicates Z: 6 4.828 1.517 0.318 0.513 1.000 0.400 N 1.066 6 residues pruned to eliminate duplicates Z: 9 4.808 1.914 -0.031 0.275 1.000 0.375 N 1.183 8 residues pruned to eliminate duplicates Z: 6 3.391 1.939 0.302 0.292 0.600 0.400 CB 1.265 6 residues pruned to eliminate duplicates Z: 7 3.338 1.874 0.359 0.280 0.500 0.333 CB 1.372 Z: 7 7.428 1.659 0.547 0.471 0.833 0.667 N 1.460 7 residues pruned to eliminate duplicates Z: 6 2.796 1.666 0.456 0.192 0.600 0.400 CB 1.241 Z: 6 2.082 1.351 0.365 0.403 0.800 0.200 N 0.699 Z: 7 3.779 1.330 0.327 0.485 0.833 0.667 O 1.066 Z: 6 4.346 1.383 0.325 0.411 1.000 0.800 O 1.164 6 residues pruned to eliminate duplicates Z: 8 3.491 1.582 0.122 0.423 0.857 0.000 CB 0.940 8 residues pruned to eliminate duplicates Z: 9 5.027 1.779 0.276 0.253 0.875 0.375 CB 1.188 7 residues pruned to eliminate duplicates Z: 7 7.430 1.882 -0.004 0.689 0.833 0.667 O 1.633 7 residues pruned to eliminate duplicates Z: 9 8.578 1.890 0.497 0.534 0.750 0.500 N 1.382 9 residues pruned to eliminate duplicates Z: 9 10.730 1.929 0.455 0.550 0.875 0.375 N 1.472 9 residues pruned to eliminate duplicates Z: 7 20.269 2.154 0.767 0.814 1.000 0.667 CB 1.654 9 residues pruned to eliminate duplicates Z: 6 10.094 1.746 0.736 0.727 1.000 0.600 CB 1.214 6 residues pruned to eliminate duplicates Z: 7 6.607 1.720 0.578 0.514 0.833 0.833 O 1.176 Z: 7 2.101 1.777 -0.122 0.300 0.667 0.167 CB 1.030 Z: 9 8.186 1.799 0.226 0.752 1.000 0.750 CB 1.048 8 residues pruned to eliminate duplicates Z: 8 8.695 1.697 0.581 0.596 0.857 0.714 N 1.303 8 residues pruned to eliminate duplicates Z: 15 10.085 1.686 0.543 0.473 0.857 0.571 CB 1.242 15 residues pruned to eliminate duplicates Z: 9 8.235 1.556 0.425 0.795 1.000 0.500 CB 1.014 8 residues pruned to eliminate duplicates Z: 7 3.948 1.565 0.135 0.594 0.667 0.500 CA 1.244 7 residues pruned to eliminate duplicates Z: 12 8.101 1.957 0.355 0.521 0.727 0.455 CB 1.239 12 residues pruned to eliminate duplicates Z: 9 8.140 1.730 0.406 0.536 1.000 0.500 CB 1.142 9 residues pruned to eliminate duplicates Z: 8 7.474 1.728 0.440 0.555 1.000 0.286 CB 1.077 8 residues pruned to eliminate duplicates Z: 10 7.204 1.716 0.433 0.527 0.889 0.444 CB 1.069 10 residues pruned to eliminate duplicates Z: 8 4.968 1.599 0.705 0.535 0.714 0.429 CB 0.932 8 residues pruned to eliminate duplicates Z: 6 5.143 1.801 0.390 0.392 1.000 0.200 CB 1.030 6 residues pruned to eliminate duplicates Z: 9 6.801 1.870 0.867 0.423 0.625 0.125 CB 1.193 7 residues pruned to eliminate duplicates Z: 8 5.972 1.865 0.213 0.565 0.857 0.429 CB 1.093 Z: 7 6.808 1.978 0.531 0.290 0.833 0.333 N 1.394 5 residues pruned to eliminate duplicates Z: 7 3.968 1.968 0.416 0.267 0.500 0.333 N 1.514 7 residues pruned to eliminate duplicates Z: 8 7.552 1.950 0.675 0.304 0.857 0.143 N 1.268 8 residues pruned to eliminate duplicates Z: 7 10.538 2.100 0.296 0.620 1.000 0.500 CB 1.411 5 residues pruned to eliminate duplicates Z: 8 6.951 1.879 0.471 0.839 0.714 0.571 CB 0.994 8 residues pruned to eliminate duplicates Z: 8 12.036 2.171 0.384 0.693 0.857 0.571 CB 1.481 8 residues pruned to eliminate duplicates Z: 8 12.124 1.868 0.204 0.867 1.000 0.571 N 1.490 8 residues pruned to eliminate duplicates Z: 8 9.508 2.015 0.247 0.749 0.857 0.286 CB 1.336 8 residues pruned to eliminate duplicates Z: 8 11.236 2.163 0.308 0.483 1.000 0.714 N 1.528 15 residues pruned to eliminate duplicates Z: 7 7.449 1.712 0.734 0.696 0.667 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 8 14.429 2.140 0.377 0.544 1.000 0.429 CB 1.772 7 residues pruned to eliminate duplicates Z: 6 6.584 2.105 0.382 0.436 1.000 0.600 N 1.081 6 residues pruned to eliminate duplicates Z: 10 8.378 1.933 0.114 0.430 0.889 0.667 N 1.567 10 residues pruned to eliminate duplicates Z: 6 6.184 2.114 -0.063 0.464 1.000 0.400 N 1.448 6 residues pruned to eliminate duplicates Z: 7 3.339 1.998 -0.118 0.294 0.667 0.500 N 1.461 Z: 11 14.008 2.047 0.386 0.664 1.000 0.500 CB 1.342 18 residues pruned to eliminate duplicates Z: 8 7.819 1.564 0.709 0.767 1.000 0.571 CB 0.872 8 residues pruned to eliminate duplicates Z: 11 11.299 1.995 0.512 0.551 0.800 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 12 6.931 1.902 0.237 0.529 0.727 0.182 CB 1.187 12 residues pruned to eliminate duplicates Z: 9 12.615 2.080 0.265 0.645 0.875 0.250 N 1.693 9 residues pruned to eliminate duplicates Z: 17 7.357 1.779 0.434 0.415 0.625 0.438 CB 1.261 17 residues pruned to eliminate duplicates Z: 7 2.675 1.710 0.824 0.290 0.500 0.167 N 0.886 7 residues pruned to eliminate duplicates 173 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 7 E: 6 F: 8 G: 6 H: 6 I: 10 J: 8 K: 8 L: 7 M: 9 N: 7 O: 7 P: 16 Q: 11 R: 10 S: 8 T: 9 U: 10 CC for partial structure against native data = 9.51 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.502, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.650 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.683 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.693 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.701 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.587, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.585, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3057 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 11.126 1.902 0.393 0.737 0.875 0.750 CB 1.372 B: 7 10.406 2.227 0.167 0.656 0.833 0.667 CB 1.696 7 residues pruned to eliminate duplicates C: 6 9.062 2.114 0.358 0.866 1.000 0.600 CB 1.033 6 1.298 1.487 0.318 0.298 0.800 0.400 CB 0.464 ? D: 7 5.943 1.779 0.076 0.371 1.000 0.500 O 1.457 E: 6 7.232 2.293 0.469 0.466 0.800 0.200 N 1.243 F: 8 7.103 1.759 0.191 0.789 1.000 0.571 CB 0.995 G: 6 5.539 1.545 0.195 0.792 1.000 0.600 N 1.039 H: 8 4.002 1.641 0.064 0.685 0.714 0.429 CB 1.023 8 residues pruned to eliminate duplicates I: 7 4.244 1.684 0.696 0.579 0.667 0.333 CB 0.843 J: 10 5.932 1.721 0.528 0.454 0.667 0.333 CB 1.182 K: 7 4.616 1.742 0.137 0.537 1.000 0.333 N 0.917 4 residues pruned to eliminate duplicates L: 9 4.503 1.507 0.610 0.275 0.750 0.375 N 1.129 M: 8 4.406 1.586 0.564 0.422 0.714 0.286 N 1.020 N: 7 3.295 1.651 0.144 0.245 0.833 0.667 CB 1.147 O: 8 2.463 1.490 0.359 0.214 0.857 0.429 N 0.752 P: 6 5.105 1.989 -0.036 0.505 0.800 0.800 CB 1.480 Q: 6 3.877 1.823 0.137 0.608 1.000 0.400 CB 0.755 R: 7 3.263 1.656 -0.012 0.617 0.833 0.500 CB 0.875 S: 7 3.719 1.808 0.496 0.252 0.667 0.167 CB 1.120 T: 8 6.499 1.693 0.221 0.541 0.857 0.571 N 1.332 U: 8 4.743 1.676 0.298 0.405 0.714 0.429 CB 1.275 V: 10 4.670 1.910 0.045 0.236 0.778 0.444 CB 1.362 W: 9 11.117 1.681 0.422 0.872 0.875 0.750 N 1.370 8 residues pruned to eliminate duplicates X: 8 8.674 2.153 0.328 0.553 0.857 0.429 N 1.270 Y: 7 10.813 1.857 1.057 0.778 0.833 0.333 CB 1.085 9 residues pruned to eliminate duplicates 6 1.958 1.536 1.272 0.587 0.800 0.400 CB 0.289 ? Z: 7 5.231 1.580 0.098 0.597 1.000 0.667 CB 1.122 Z: 8 6.386 1.867 0.252 0.393 0.857 0.857 N 1.349 7 residues pruned to eliminate duplicates 6 1.890 1.420 0.450 0.315 0.600 0.600 N 0.839 ? Z: 6 2.000 1.780 -0.083 0.394 0.800 0.400 CB 0.766 Z: 6 4.037 1.591 0.239 0.423 0.800 0.800 N 1.240 Z: 6 6.805 1.451 1.231 0.414 1.000 0.600 N 1.029 Z: 9 3.990 1.634 0.246 0.351 0.875 0.250 CB 0.930 7 1.443 1.574 0.032 0.192 0.500 0.333 CB 1.047 ? Z: 7 6.512 1.722 0.723 0.485 0.833 0.500 N 1.091 Z: 6 5.991 1.863 -0.127 0.864 1.000 0.600 N 1.208 Z: 7 4.884 1.633 0.559 0.246 0.833 0.333 CB 1.260 Z: 7 7.851 1.745 0.114 0.656 1.000 0.500 CB 1.427 7 residues pruned to eliminate duplicates Z: 6 3.005 1.458 0.320 0.398 0.800 0.400 CB 0.973 Z: 10 3.752 1.386 0.296 0.339 0.889 0.444 CB 0.934 6 residues pruned to eliminate duplicates 7 1.781 1.663 0.454 0.384 0.500 0.333 N 0.680 ? Z: 8 7.200 1.962 0.212 0.437 0.857 0.429 N 1.425 13 residues pruned to eliminate duplicates Z: 12 2.239 1.287 0.187 0.373 0.636 0.182 CB 0.795 Z: 6 3.695 1.729 0.986 0.334 0.600 0.400 CB 0.961 Z: 7 8.041 1.638 0.540 0.690 1.000 0.500 CB 1.093 Z: 10 4.670 1.698 0.596 0.331 0.889 0.333 N 0.777 Z: 14 3.880 1.723 -0.027 0.269 0.769 0.308 CB 1.085 Z: 6 3.774 1.715 0.371 0.294 0.600 0.400 N 1.506 Z: 10 2.899 1.465 0.294 0.288 0.556 0.444 O 1.164 5 residues pruned to eliminate duplicates 6 1.350 1.416 -0.110 0.322 0.600 0.400 CB 0.971 ? Z: 6 6.220 1.776 0.737 0.508 0.600 0.400 O 1.491 Z: 14 4.476 1.562 0.268 0.290 0.692 0.231 CB 1.145 Z: 9 2.284 1.391 0.224 0.418 0.750 0.750 CB 0.689 Z: 6 3.884 1.804 0.676 0.418 0.600 0.400 CB 1.043 Z: 6 6.644 1.762 0.345 0.529 0.800 0.600 CB 1.522 5 residues pruned to eliminate duplicates Z: 10 6.515 1.516 0.548 0.520 1.000 0.444 CB 0.908 Z: 8 2.441 1.277 0.709 0.155 0.857 0.571 CB 0.753 Z: 7 3.410 1.502 0.419 0.250 0.833 0.333 N 1.045 6 1.956 1.135 0.198 0.462 0.800 0.600 O 0.835 ? Z: 9 2.585 1.405 0.290 0.208 0.750 0.250 N 0.950 6 1.721 1.540 0.235 0.473 0.600 0.600 CB 0.693 ? Z: 8 3.410 1.442 0.527 0.311 0.857 0.429 CB 0.842 Z: 6 5.688 1.698 0.966 0.445 0.800 0.600 CB 1.008 7 1.819 1.322 0.558 0.248 0.500 0.500 N 0.965 ? 8 1.862 1.198 0.167 0.317 0.857 0.286 N 0.719 ? Z: 16 7.554 1.656 0.622 0.271 0.733 0.267 CB 1.284 Z: 6 3.518 1.745 0.346 0.373 0.800 0.600 N 0.960 Z: 7 2.190 1.330 0.322 0.331 1.000 0.500 CB 0.612 Z: 6 2.562 1.680 -0.053 0.469 0.800 0.600 CB 0.929 Z: 7 2.303 1.368 0.292 0.178 0.833 0.333 CB 0.941 7 1.023 1.460 0.095 0.146 0.500 0.333 N 0.809 ? Z: 6 2.661 1.409 0.122 0.616 0.800 0.400 CB 0.843 Z: 10 4.787 1.492 0.359 0.365 0.889 0.444 N 1.024 9 residues pruned to eliminate duplicates Z: 7 3.439 1.305 0.266 0.522 0.833 0.833 CB 0.997 Z: 7 4.322 1.764 -0.212 0.770 0.833 0.500 CB 1.201 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.006 1.334 0.980 0.653 0.833 0.667 CA 1.127 Z: 6 4.526 1.473 0.670 0.391 0.800 0.400 N 1.154 7 residues pruned to eliminate duplicates Z: 9 5.901 1.820 0.177 0.661 0.750 0.500 CB 1.119 Z: 10 13.663 1.951 0.710 0.587 0.889 0.333 N 1.414 9 residues pruned to eliminate duplicates Z: 10 16.072 2.001 0.498 0.677 1.000 0.222 CB 1.519 10 residues pruned to eliminate duplicates Z: 12 15.182 1.963 0.583 0.644 1.000 0.545 CB 1.287 10 residues pruned to eliminate duplicates Z: 12 10.500 1.892 0.491 0.676 0.818 0.545 CB 1.167 12 residues pruned to eliminate duplicates Z: 6 7.245 2.115 0.256 0.597 0.800 0.600 N 1.390 6 residues pruned to eliminate duplicates Z: 6 5.311 1.798 0.315 0.545 0.800 0.400 N 1.201 6 residues pruned to eliminate duplicates Z: 7 5.868 1.856 0.388 0.397 0.833 0.333 CB 1.243 Z: 6 4.120 1.566 0.476 0.404 0.800 0.400 CB 1.102 4 residues pruned to eliminate duplicates Z: 9 4.443 1.490 0.638 0.513 0.750 0.500 CB 0.847 9 residues pruned to eliminate duplicates Z: 6 4.535 1.875 0.157 0.259 1.000 0.200 CB 1.232 13 residues pruned to eliminate duplicates Z: 6 7.030 1.941 0.324 0.429 0.800 0.200 CA 1.646 Z: 7 6.038 1.782 0.222 0.503 0.833 0.500 N 1.354 6 residues pruned to eliminate duplicates Z: 8 11.179 1.923 0.624 0.696 1.000 0.429 CB 1.131 8 residues pruned to eliminate duplicates Z: 10 10.644 1.913 0.411 0.424 0.889 0.444 N 1.600 10 residues pruned to eliminate duplicates Z: 8 13.249 2.103 0.505 0.548 0.857 0.429 CB 1.761 8 residues pruned to eliminate duplicates Z: 9 14.282 1.936 0.638 0.601 0.875 0.625 N 1.653 7 residues pruned to eliminate duplicates Z: 6 17.539 2.173 0.827 0.683 1.000 0.400 CB 1.670 7 residues pruned to eliminate duplicates Z: 6 3.945 1.565 0.395 0.481 1.000 0.800 CB 0.824 Z: 10 6.426 1.862 0.148 0.390 0.778 0.556 CB 1.448 24 residues pruned to eliminate duplicates Z: 9 9.980 1.784 0.405 0.700 1.000 0.875 N 1.173 9 residues pruned to eliminate duplicates Z: 15 12.317 1.827 0.506 0.444 0.929 0.357 CB 1.365 23 residues pruned to eliminate duplicates Z: 9 9.970 1.816 0.099 0.789 1.000 0.250 CB 1.370 9 residues pruned to eliminate duplicates Z: 8 6.459 1.708 0.004 0.736 1.000 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 8 7.346 1.774 0.596 0.346 0.857 0.429 CB 1.352 8 residues pruned to eliminate duplicates Z: 8 4.923 1.635 0.534 0.318 0.857 0.143 CB 1.058 Z: 8 9.372 1.741 0.130 0.781 1.000 0.714 N 1.406 16 residues pruned to eliminate duplicates Z: 8 9.342 1.692 0.637 0.644 1.000 0.429 CB 1.114 7 residues pruned to eliminate duplicates Z: 7 8.985 1.832 0.387 0.714 0.833 0.167 CA 1.427 7 residues pruned to eliminate duplicates Z: 6 5.109 1.929 -0.349 0.739 1.000 0.400 CB 1.468 6 residues pruned to eliminate duplicates Z: 6 5.709 1.906 0.163 0.788 0.800 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 12 5.724 1.631 0.336 0.371 0.818 0.182 CB 1.112 12 residues pruned to eliminate duplicates Z: 7 3.148 1.541 1.059 0.400 0.667 0.000 CB 0.676 Z: 6 3.568 1.511 0.782 0.402 1.000 0.600 CB 0.657 10 residues pruned to eliminate duplicates Z: 7 5.997 1.942 0.606 0.536 0.833 0.333 CB 0.909 Z: 8 5.299 1.742 0.506 0.361 0.714 0.143 N 1.242 4 residues pruned to eliminate duplicates Z: 7 5.030 1.758 0.493 0.316 0.667 0.333 CB 1.439 7 residues pruned to eliminate duplicates Z: 8 4.244 1.774 0.015 0.368 0.714 0.429 CB 1.437 8 residues pruned to eliminate duplicates Z: 8 7.932 2.077 0.401 0.675 0.714 0.429 CB 1.227 13 residues pruned to eliminate duplicates Z: 7 8.641 2.106 0.068 0.861 1.000 0.667 CB 1.153 7 residues pruned to eliminate duplicates Z: 8 4.334 1.930 0.161 0.712 0.571 0.286 CB 1.055 8 residues pruned to eliminate duplicates Z: 6 9.408 2.175 0.287 0.614 0.800 0.400 CB 1.687 6 residues pruned to eliminate duplicates Z: 8 9.284 2.146 0.148 0.646 0.857 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 9 6.924 1.649 0.497 0.769 1.000 0.625 CB 0.781 Z: 8 6.909 1.890 0.826 0.692 0.571 0.286 CB 1.111 8 residues pruned to eliminate duplicates Z: 8 12.000 2.111 0.554 0.504 0.857 0.571 CB 1.607 20 residues pruned to eliminate duplicates Z: 6 8.762 1.934 0.522 0.376 1.000 0.200 N 1.520 6 residues pruned to eliminate duplicates Z: 8 14.172 2.151 0.526 0.487 1.000 0.429 CB 1.652 10 residues pruned to eliminate duplicates Z: 7 6.989 1.760 0.123 0.804 0.833 0.667 O 1.329 Z: 9 10.117 1.903 0.406 0.750 0.875 0.500 O 1.222 6 residues pruned to eliminate duplicates Z: 9 15.099 2.007 0.690 0.789 0.875 0.625 O 1.395 9 residues pruned to eliminate duplicates Z: 7 4.759 1.786 0.499 0.661 0.667 0.333 O 0.938 7 residues pruned to eliminate duplicates Z: 7 8.398 2.047 0.798 0.635 0.833 0.333 CB 0.985 Z: 10 17.097 2.108 0.634 0.672 1.000 0.556 O 1.411 17 residues pruned to eliminate duplicates Z: 6 13.374 1.937 0.865 0.728 1.000 0.600 CB 1.349 177 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 8 D: 10 E: 11 F: 7 G: 7 H: 7 I: 9 J: 12 K: 9 L: 6 M: 8 N: 15 O: 11 P: 11 Q: 11 R: 10 S: 8 CC for partial structure against native data = 10.03 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.507, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.590, Connect. = 0.651 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.684 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.694 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.591, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.586, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.584, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2973 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 557 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.235 1.851 0.574 0.805 1.000 0.750 CB 1.230 B: 6 5.899 1.684 0.379 0.619 0.800 0.600 N 1.268 C: 7 6.961 1.480 0.907 0.520 0.833 0.500 O 1.183 6 residues pruned to eliminate duplicates D: 7 5.196 2.004 -0.037 0.330 0.833 0.333 O 1.588 E: 9 11.356 1.959 0.522 0.684 0.875 0.750 CB 1.300 9 residues pruned to eliminate duplicates F: 6 6.473 1.773 0.887 0.604 0.800 0.200 CB 0.980 G: 8 15.922 2.075 0.353 0.846 1.000 0.857 CB 1.592 9 residues pruned to eliminate duplicates H: 8 4.695 1.658 0.315 0.772 0.714 0.571 CB 0.896 I: 6 7.865 1.612 0.811 0.582 0.800 0.600 CA 1.392 J: 9 10.906 1.938 0.646 0.768 0.875 0.625 CB 1.090 9 residues pruned to eliminate duplicates K: 6 4.849 1.477 0.422 0.725 0.800 0.600 N 1.054 7 residues pruned to eliminate duplicates L: 6 9.046 1.813 0.559 0.564 1.000 0.800 CB 1.345 M: 7 3.393 1.401 0.192 0.706 1.000 0.500 CB 0.688 N: 6 6.683 2.027 0.380 0.602 0.600 0.400 N 1.615 O: 6 2.620 1.665 0.423 0.300 0.800 0.600 CB 0.773 P: 7 5.086 1.802 0.061 0.638 0.833 0.500 CB 1.146 Q: 8 6.846 1.707 0.479 0.447 1.000 0.286 CB 1.082 R: 7 5.916 1.455 0.067 0.842 1.000 1.000 N 1.159 6 residues pruned to eliminate duplicates S: 6 4.353 1.597 0.341 0.555 1.000 0.400 CB 0.861 T: 7 10.119 1.724 0.192 0.875 1.000 0.833 N 1.462 U: 6 3.763 1.466 0.618 0.387 0.800 0.400 CA 0.999 V: 8 7.479 1.842 0.217 0.478 0.857 0.714 CB 1.505 W: 6 3.812 1.550 0.838 0.306 0.600 0.600 C 1.238 X: 7 4.913 1.809 -0.155 0.590 1.000 0.333 CB 1.205 Y: 8 20.947 2.035 0.874 0.863 1.000 0.857 CB 1.524 8 residues pruned to eliminate duplicates Z: 6 3.667 1.505 0.539 0.478 0.600 0.400 CB 1.206 Z: 7 5.118 1.519 0.954 0.369 0.833 0.500 CB 0.972 Z: 7 4.410 1.638 0.118 0.352 0.833 0.500 CB 1.386 Z: 9 4.161 1.750 0.190 0.237 0.875 0.625 N 1.095 7 residues pruned to eliminate duplicates Z: 10 2.842 1.678 0.472 0.262 0.556 0.333 CB 0.905 Z: 6 3.013 1.779 -0.164 0.349 0.800 0.400 CB 1.334 Z: 7 14.634 2.196 0.583 0.756 1.000 0.833 CB 1.368 7 residues pruned to eliminate duplicates Z: 7 3.180 1.641 -0.012 0.452 0.833 0.333 CB 1.009 Z: 7 6.053 1.583 0.477 0.431 0.833 0.333 O 1.362 Z: 6 4.952 1.716 0.465 0.485 0.600 0.600 O 1.491 Z: 7 5.986 1.962 0.468 0.364 0.667 0.500 N 1.474 Z: 6 3.150 1.503 0.332 0.479 0.800 0.400 O 0.899 Z: 9 6.952 1.765 0.258 0.551 0.875 0.625 CB 1.204 Z: 6 6.527 1.901 -0.089 0.799 1.000 0.800 N 1.297 Z: 6 5.189 1.515 0.563 0.590 0.800 0.600 CB 1.125 Z: 6 4.271 1.379 0.730 0.415 0.800 0.600 N 1.093 Z: 6 3.537 1.878 0.594 0.503 0.800 0.600 CB 0.658 Z: 9 8.389 1.635 0.125 0.779 1.000 0.875 N 1.261 7 residues pruned to eliminate duplicates Z: 10 3.177 1.308 0.416 0.298 0.778 0.556 CB 0.920 Z: 6 4.252 1.808 0.307 0.294 0.800 0.600 CB 1.267 6 residues pruned to eliminate duplicates Z: 6 2.526 1.291 0.562 0.610 1.000 0.600 CB 0.505 Z: 6 4.265 1.962 0.231 0.177 0.800 0.200 CB 1.458 Z: 7 4.661 1.528 0.637 0.320 0.833 0.500 CA 1.113 Z: 6 4.361 1.602 0.753 0.296 0.800 0.400 N 1.091 Z: 8 2.438 1.427 0.414 0.206 0.571 0.286 CB 1.133 Z: 7 5.736 1.780 0.262 0.232 1.000 0.667 CB 1.424 Z: 8 19.151 2.004 0.767 0.698 1.000 0.857 N 1.707 8 residues pruned to eliminate duplicates 6 1.999 1.307 0.619 0.424 0.800 0.400 CB 0.572 ? Z: 15 5.720 1.444 0.400 0.359 0.857 0.429 CB 1.027 Z: 8 3.442 1.432 0.229 0.266 1.000 0.429 N 0.965 Z: 8 3.989 1.527 0.120 0.374 0.857 0.429 CB 1.176 Z: 12 4.404 1.641 0.207 0.131 0.727 0.273 O 1.461 Z: 8 2.698 1.688 0.385 0.321 0.571 0.286 N 0.929 Z: 6 4.404 1.407 0.537 0.361 1.000 0.400 CB 1.058 Z: 7 4.143 1.505 0.580 0.349 0.667 0.500 CB 1.257 5 residues pruned to eliminate duplicates Z: 7 2.001 1.716 0.085 0.373 0.833 0.333 CB 0.604 7 residues pruned to eliminate duplicates Z: 6 2.195 1.309 -0.005 0.441 0.800 0.800 CB 1.002 Z: 6 3.389 1.698 0.408 0.706 0.600 0.600 CB 0.876 Z: 6 4.344 1.397 0.269 0.431 1.000 0.600 CB 1.176 10 residues pruned to eliminate duplicates Z: 6 5.047 1.668 0.108 0.643 1.000 1.000 CB 1.069 7 residues pruned to eliminate duplicates Z: 9 2.924 1.329 0.602 0.352 0.625 0.250 CB 0.912 Z: 6 4.365 1.614 0.481 0.662 0.600 0.400 N 1.171 Z: 7 3.566 1.900 -0.079 0.186 1.000 0.333 N 1.213 Z: 8 4.949 1.470 0.952 0.303 0.857 0.571 N 0.947 Z: 6 3.577 1.608 0.352 0.443 0.800 0.400 N 0.975 Z: 9 2.237 1.252 0.598 0.339 0.500 0.375 CB 0.943 Z: 7 4.586 1.872 0.581 0.491 0.667 0.333 CB 0.957 Z: 10 3.418 1.618 0.318 0.356 0.667 0.444 CB 0.936 Z: 8 4.663 1.313 0.370 0.502 1.000 0.429 N 0.978 Z: 6 3.294 1.549 0.257 0.423 1.000 0.600 N 0.819 Z: 7 2.325 1.216 0.280 0.449 0.833 0.500 N 0.771 Using tripeptides from previous cycle as seeds Z: 7 6.418 1.972 0.339 0.428 0.667 0.500 O 1.605 7 residues pruned to eliminate duplicates Z: 8 5.661 1.997 0.136 0.549 0.857 0.714 CB 1.048 8 residues pruned to eliminate duplicates Z: 7 5.232 1.860 0.126 0.518 0.833 0.833 CB 1.202 7 residues pruned to eliminate duplicates Z: 7 8.261 1.949 0.265 0.507 0.833 0.667 O 1.629 7 residues pruned to eliminate duplicates Z: 7 3.241 1.465 0.213 0.523 0.833 0.667 N 0.874 6 1.892 1.460 0.191 0.247 0.600 0.200 N 1.087 ? Z: 6 3.245 1.511 0.322 0.249 0.800 0.400 N 1.214 Z: 8 3.582 1.599 0.238 0.200 0.857 0.429 N 1.139 Z: 6 3.824 1.385 0.542 0.403 0.800 0.200 N 1.109 6 residues pruned to eliminate duplicates Z: 11 4.100 1.723 0.602 0.330 0.800 0.400 CB 0.707 11 residues pruned to eliminate duplicates Z: 9 4.334 1.691 0.010 0.552 0.875 0.625 CB 0.974 9 residues pruned to eliminate duplicates Z: 6 7.379 1.609 0.577 0.463 1.000 0.800 O 1.351 12 residues pruned to eliminate duplicates Z: 6 6.242 1.861 0.497 0.325 0.800 0.400 CB 1.517 Z: 7 7.925 1.438 0.794 0.711 1.000 0.500 N 1.036 6 residues pruned to eliminate duplicates Z: 7 8.317 1.674 0.710 0.521 0.833 0.333 CB 1.394 7 residues pruned to eliminate duplicates Z: 6 2.208 1.393 0.761 0.293 0.800 0.600 N 0.634 Z: 6 3.833 1.428 0.866 0.288 1.000 0.600 CB 0.816 6 1.789 1.459 0.415 0.234 0.800 0.400 CB 0.660 ? Z: 7 7.230 2.098 0.098 0.643 0.833 0.333 CB 1.345 8 residues pruned to eliminate duplicates Z: 11 12.235 1.968 0.409 0.647 0.900 0.300 CB 1.352 7 residues pruned to eliminate duplicates Z: 11 12.889 1.880 0.622 0.576 1.000 0.400 N 1.243 12 residues pruned to eliminate duplicates Z: 11 18.101 1.977 0.638 0.602 1.000 0.300 CB 1.604 10 residues pruned to eliminate duplicates Z: 11 14.995 1.937 0.646 0.662 1.000 0.500 N 1.280 10 residues pruned to eliminate duplicates Z: 11 7.357 1.911 0.329 0.571 0.600 0.400 CB 1.426 11 residues pruned to eliminate duplicates Z: 7 5.226 2.269 0.538 0.449 0.667 0.500 CB 0.967 7 residues pruned to eliminate duplicates Z: 8 8.565 1.827 0.463 0.557 0.857 0.429 N 1.337 8 residues pruned to eliminate duplicates Z: 7 3.052 1.942 0.239 0.385 0.833 0.167 N 0.702 Z: 6 5.474 1.696 0.283 0.524 0.800 0.400 N 1.373 Z: 6 2.084 1.867 -0.109 0.291 0.800 0.600 CB 0.885 5 residues pruned to eliminate duplicates Z: 6 2.648 1.627 0.561 0.339 0.600 0.200 N 0.926 4 residues pruned to eliminate duplicates Z: 8 12.797 1.999 0.520 0.649 0.857 0.571 CA 1.617 8 residues pruned to eliminate duplicates Z: 9 9.019 2.108 0.660 0.604 0.625 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 8 18.837 2.127 0.919 0.621 1.000 0.571 CB 1.556 8 residues pruned to eliminate duplicates Z: 9 21.867 1.959 0.861 0.815 1.000 0.875 CB 1.613 8 residues pruned to eliminate duplicates Z: 7 18.658 2.133 1.195 0.734 1.000 0.500 CB 1.319 6 residues pruned to eliminate duplicates Z: 8 20.680 2.165 1.006 0.791 1.000 0.571 CB 1.395 8 residues pruned to eliminate duplicates Z: 11 5.970 1.828 0.315 0.370 0.900 0.700 CB 1.003 6 residues pruned to eliminate duplicates Z: 6 5.419 1.532 1.073 0.354 1.000 0.200 CA 0.894 6 residues pruned to eliminate duplicates Z: 11 6.640 1.935 0.126 0.374 0.900 0.300 CB 1.226 11 residues pruned to eliminate duplicates Z: 11 5.847 1.731 0.295 0.479 0.700 0.500 CB 1.204 11 residues pruned to eliminate duplicates Z: 9 5.205 1.691 0.614 0.414 0.750 0.375 CB 0.984 9 residues pruned to eliminate duplicates Z: 12 9.614 1.821 0.408 0.551 0.818 0.455 CB 1.314 12 residues pruned to eliminate duplicates Z: 12 10.551 1.834 0.623 0.611 0.818 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 9 10.910 1.809 0.274 0.744 1.000 0.625 CB 1.346 8 residues pruned to eliminate duplicates Z: 9 9.699 1.835 0.393 0.703 0.875 0.500 CB 1.274 9 residues pruned to eliminate duplicates Z: 14 9.898 1.822 0.507 0.602 0.769 0.692 CB 1.179 14 residues pruned to eliminate duplicates Z: 8 7.321 1.704 0.652 0.520 0.714 0.286 N 1.350 6 residues pruned to eliminate duplicates Z: 6 9.564 1.920 0.695 0.769 0.800 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 6 10.214 1.796 0.885 0.694 1.000 0.400 N 1.129 6 residues pruned to eliminate duplicates Z: 6 5.220 1.753 0.326 0.659 1.000 0.600 CB 0.866 6 residues pruned to eliminate duplicates Z: 11 7.262 1.619 0.247 0.579 1.000 0.600 N 1.055 11 residues pruned to eliminate duplicates Z: 12 8.044 1.629 0.685 0.562 0.818 0.273 CB 1.017 7 residues pruned to eliminate duplicates Z: 9 6.825 1.693 0.595 0.543 0.875 0.375 N 0.979 11 residues pruned to eliminate duplicates Z: 6 7.370 2.200 0.213 0.517 1.000 0.400 CB 1.214 Z: 8 7.999 2.052 0.409 0.381 0.714 0.143 N 1.661 4 residues pruned to eliminate duplicates Z: 9 8.712 1.994 0.346 0.434 0.750 0.625 CB 1.639 9 residues pruned to eliminate duplicates Z: 6 6.061 1.637 0.454 0.589 0.800 0.400 N 1.307 6 residues pruned to eliminate duplicates Z: 9 3.988 1.774 0.169 0.200 0.750 0.125 CB 1.294 9 residues pruned to eliminate duplicates Z: 11 12.197 1.937 0.490 0.602 0.900 0.300 CB 1.348 Z: 8 6.061 1.835 0.079 0.587 0.857 0.429 CB 1.242 7 residues pruned to eliminate duplicates Z: 7 5.440 2.048 0.104 0.363 0.833 0.167 CB 1.365 7 residues pruned to eliminate duplicates Z: 11 8.301 1.947 0.449 0.495 0.700 0.400 CB 1.336 11 residues pruned to eliminate duplicates Z: 9 6.327 1.811 0.438 0.422 0.750 0.250 CB 1.242 9 residues pruned to eliminate duplicates Z: 6 6.428 1.813 0.325 0.604 0.800 0.600 CB 1.356 5 residues pruned to eliminate duplicates Z: 12 11.752 1.747 0.513 0.716 0.909 0.545 CB 1.212 7 residues pruned to eliminate duplicates Z: 9 8.498 1.816 0.050 0.797 0.875 0.750 O 1.388 9 residues pruned to eliminate duplicates Z: 10 5.482 1.773 0.403 0.425 0.778 0.444 CB 1.021 10 residues pruned to eliminate duplicates Z: 9 4.492 1.753 0.395 0.485 0.500 0.250 CB 1.318 9 residues pruned to eliminate duplicates Z: 8 12.084 1.901 0.502 0.800 1.000 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 7 4.577 1.825 0.080 0.347 0.833 0.667 CB 1.343 Z: 6 4.983 1.738 0.296 0.419 0.800 0.400 CA 1.346 6 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 10 D: 9 E: 8 F: 6 G: 6 H: 6 I: 8 J: 8 K: 6 L: 7 M: 11 N: 9 O: 10 P: 15 Q: 11 R: 10 S: 12 T: 12 U: 8 CC for partial structure against native data = 9.11 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.519, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.651 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.684 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.694 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, 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 561 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 19.528 2.176 0.540 0.825 1.000 0.571 CB 1.663 B: 8 6.309 2.156 0.891 0.397 0.571 0.429 N 1.141 C: 7 10.977 1.819 0.351 0.802 1.000 0.833 N 1.400 D: 7 18.416 2.270 0.468 0.851 1.000 0.667 CB 1.670 7 residues pruned to eliminate duplicates 9 1.784 1.609 0.044 0.283 0.875 0.500 CB 0.548 ? E: 6 4.209 1.596 -0.106 0.572 1.000 0.400 N 1.230 F: 6 4.115 1.506 -0.137 0.833 1.000 1.000 O 1.061 G: 7 6.801 2.137 0.225 0.480 0.833 0.667 N 1.299 H: 8 3.543 1.766 -0.131 0.504 0.714 0.429 N 1.217 5 residues pruned to eliminate duplicates I: 8 4.534 1.712 0.249 0.438 0.857 0.571 CB 0.997 J: 8 2.995 1.746 0.271 0.335 0.714 0.429 CB 0.855 K: 7 5.294 1.609 0.645 0.364 0.833 0.333 CB 1.133 7 residues pruned to eliminate duplicates L: 16 5.680 1.570 0.420 0.320 0.800 0.467 CB 1.002 M: 8 15.887 2.222 0.658 0.784 0.857 0.571 CB 1.481 8 residues pruned to eliminate duplicates N: 6 4.132 1.455 0.563 0.552 0.800 0.600 N 0.965 O: 7 3.161 1.609 0.096 0.276 0.833 0.333 N 1.132 P: 10 6.318 1.791 0.314 0.601 0.778 0.556 CB 1.044 Q: 6 2.175 1.657 -0.137 0.407 0.800 0.800 CB 0.938 R: 7 3.764 1.321 0.146 0.623 1.000 0.333 N 0.903 S: 11 3.917 1.600 0.557 0.380 0.700 0.500 CB 0.807 6 1.880 1.546 0.214 0.339 0.600 0.400 CB 0.889 ? T: 6 3.782 1.431 0.309 0.616 1.000 0.600 CB 0.810 U: 6 4.720 1.775 0.245 0.448 0.800 0.600 CB 1.260 V: 8 2.081 1.583 -0.030 0.211 0.571 0.143 CB 1.262 W: 7 2.308 1.437 0.563 0.233 0.667 0.333 N 0.859 6 1.761 1.384 0.124 0.445 0.600 0.400 CB 0.893 ? X: 8 4.859 2.039 0.203 0.416 0.571 0.286 CB 1.430 Y: 6 6.336 1.699 0.701 0.365 0.800 0.600 CA 1.417 Z: 6 5.308 1.661 0.563 0.407 0.800 0.400 N 1.260 Z: 6 3.792 1.846 0.515 0.421 0.800 0.400 CB 0.822 Z: 6 2.060 1.642 0.934 0.245 0.400 0.200 CB 0.973 Z: 8 5.252 1.779 0.002 0.366 0.857 0.286 N 1.501 7 1.954 1.442 0.444 0.337 0.833 0.333 CB 0.549 ? Z: 7 3.627 1.451 0.417 0.516 0.667 0.333 CB 1.064 6 1.879 1.622 0.264 0.434 0.800 0.800 CB 0.548 ? Z: 7 4.250 1.599 0.654 0.385 0.667 0.333 CB 1.112 Z: 7 8.381 1.902 0.372 0.509 0.833 0.500 CB 1.559 Z: 7 4.700 1.228 0.611 0.396 1.000 0.667 N 1.083 Z: 6 2.346 1.506 0.445 0.296 0.600 0.400 N 1.009 Z: 7 3.343 1.206 0.663 0.586 1.000 0.500 CB 0.626 6 1.476 1.041 0.249 0.481 1.000 0.800 CB 0.517 ? Z: 7 23.128 2.271 0.675 0.746 1.000 0.667 CB 1.992 7 residues pruned to eliminate duplicates Z: 9 4.201 1.388 0.603 0.336 0.625 0.375 N 1.278 Z: 7 4.898 1.315 0.716 0.400 1.000 0.667 CB 0.985 Z: 6 7.768 1.655 0.381 0.842 1.000 0.800 CB 1.132 Z: 6 2.459 1.468 0.374 0.313 0.600 0.400 CB 1.117 Z: 7 2.228 1.296 0.130 0.273 0.833 0.500 N 0.964 Z: 6 2.943 1.502 0.169 0.505 1.000 0.600 N 0.745 6 1.179 1.203 0.399 0.109 0.800 0.200 CB 0.643 ? Z: 7 2.856 1.375 0.557 0.366 0.833 0.333 CB 0.754 Z: 11 5.426 1.363 0.646 0.464 1.000 0.600 CB 0.793 Z: 7 2.614 1.380 0.294 0.354 0.667 0.333 CB 1.050 Z: 6 4.715 1.440 0.749 0.369 1.000 0.600 CB 0.963 Z: 7 2.775 1.379 0.451 0.512 1.000 0.333 N 0.559 7 1.796 1.265 -0.254 0.389 0.833 0.667 N 1.048 ? Z: 8 3.175 1.158 0.213 0.486 1.000 0.286 CA 0.867 Z: 7 7.992 1.840 0.380 0.538 0.833 0.833 CB 1.485 7 residues pruned to eliminate duplicates Z: 9 4.281 1.375 0.563 0.297 0.750 0.375 CB 1.177 Z: 6 4.777 1.650 0.377 0.705 0.800 0.600 CB 0.975 Z: 7 5.132 1.689 0.464 0.398 0.833 0.333 CB 1.132 9 residues pruned to eliminate duplicates Z: 11 5.127 1.498 0.111 0.566 0.900 0.400 CB 1.015 Z: 7 3.088 1.771 0.337 0.144 0.667 0.000 CB 1.240 8 residues pruned to eliminate duplicates Z: 6 2.948 1.495 0.045 0.373 1.000 1.000 CB 0.967 Z: 6 3.748 1.411 0.437 0.636 0.800 0.800 N 0.910 Z: 9 3.381 1.906 0.402 0.233 0.625 0.500 CB 0.977 Using tripeptides from previous cycle as seeds Z: 8 2.458 1.519 0.590 0.117 0.714 0.286 CB 0.873 Z: 6 2.569 1.598 0.368 0.274 0.600 0.000 CB 1.132 Z: 6 3.965 1.530 0.200 0.403 0.800 0.600 C 1.336 6 residues pruned to eliminate duplicates 6 1.158 1.350 0.008 0.341 0.800 0.400 N 0.566 ? Z: 6 6.402 1.327 0.999 0.467 1.000 0.800 N 1.116 7 residues pruned to eliminate duplicates Z: 7 4.064 1.724 0.384 0.262 0.833 0.167 CB 1.095 Z: 6 4.408 1.237 0.838 0.386 1.000 0.600 CB 0.979 4 residues pruned to eliminate duplicates Z: 7 2.361 1.307 0.924 0.333 0.500 0.333 N 0.920 Z: 6 6.921 1.462 1.006 0.627 1.000 0.400 N 0.937 Z: 6 6.802 1.360 0.885 0.653 1.000 0.200 CB 1.029 6 residues pruned to eliminate duplicates Z: 9 11.731 2.082 0.907 0.444 0.875 0.250 N 1.264 7 residues pruned to eliminate duplicates Z: 7 13.509 1.827 0.877 0.745 1.000 0.333 N 1.292 9 residues pruned to eliminate duplicates Z: 7 10.969 2.049 0.472 0.660 1.000 0.500 CA 1.280 7 residues pruned to eliminate duplicates Z: 7 16.469 2.217 0.837 0.624 1.000 0.167 CB 1.469 6 residues pruned to eliminate duplicates Z: 11 14.796 2.017 0.640 0.722 0.900 0.300 CB 1.286 8 residues pruned to eliminate duplicates Z: 11 16.227 2.087 0.683 0.541 0.900 0.200 CA 1.559 19 residues pruned to eliminate duplicates Z: 10 17.344 2.115 0.686 0.620 0.889 0.333 CB 1.629 10 residues pruned to eliminate duplicates Z: 9 5.676 2.084 0.329 0.287 0.625 0.250 CB 1.473 9 residues pruned to eliminate duplicates Z: 13 5.613 1.661 0.560 0.270 0.667 0.250 CB 1.217 Z: 9 5.108 1.613 0.388 0.450 0.750 0.500 CB 1.133 8 residues pruned to eliminate duplicates Z: 7 6.061 1.754 0.546 0.590 0.667 0.500 CB 1.255 8 residues pruned to eliminate duplicates Z: 6 4.400 1.625 -0.016 0.501 1.000 0.200 CB 1.230 6 residues pruned to eliminate duplicates Z: 7 7.372 2.109 0.449 0.434 0.833 0.167 N 1.265 6 residues pruned to eliminate duplicates Z: 9 16.654 1.977 0.469 0.824 1.000 1.000 CB 1.532 8 residues pruned to eliminate duplicates Z: 8 25.191 2.198 0.805 0.876 1.000 0.857 CB 1.745 8 residues pruned to eliminate duplicates Z: 9 15.734 1.884 0.560 0.856 1.000 0.875 CB 1.396 9 residues pruned to eliminate duplicates Z: 10 9.733 1.900 0.480 0.505 0.889 0.556 CB 1.291 10 residues pruned to eliminate duplicates Z: 8 12.407 2.281 0.453 0.581 0.714 0.429 CB 1.833 8 residues pruned to eliminate duplicates Z: 6 19.510 2.376 0.985 0.698 1.000 0.600 CB 1.544 6 residues pruned to eliminate duplicates Z: 8 21.220 2.085 0.755 0.802 1.000 0.857 CA 1.684 8 residues pruned to eliminate duplicates Z: 6 18.713 2.344 1.091 0.654 1.000 0.400 CB 1.480 6 residues pruned to eliminate duplicates Z: 13 6.398 1.659 0.352 0.387 0.833 0.417 CB 1.115 15 residues pruned to eliminate duplicates Z: 7 3.539 1.312 1.490 0.262 0.667 0.333 CA 0.870 Z: 7 7.229 1.649 0.533 0.532 0.833 0.667 CB 1.358 9 residues pruned to eliminate duplicates Z: 9 8.218 1.388 0.446 0.807 1.000 0.750 N 1.107 20 residues pruned to eliminate duplicates Z: 7 5.903 1.607 0.175 0.824 0.833 0.667 C 1.156 7 residues pruned to eliminate duplicates Z: 7 2.733 1.694 0.346 0.376 0.500 0.333 CB 1.116 7 residues pruned to eliminate duplicates Z: 7 4.350 1.621 0.650 0.294 0.833 0.000 N 1.004 7 residues pruned to eliminate duplicates 6 1.973 1.528 0.229 0.370 0.600 0.400 CB 0.901 ? Z: 6 2.436 1.494 0.096 0.363 0.800 0.400 CB 0.963 Z: 7 4.806 1.479 0.430 0.669 0.833 0.167 CA 0.952 6 residues pruned to eliminate duplicates Z: 7 8.671 2.145 0.589 0.416 0.667 0.333 N 1.701 7 residues pruned to eliminate duplicates Z: 8 11.656 2.095 0.446 0.411 0.857 0.143 N 1.862 9 residues pruned to eliminate duplicates Z: 6 5.912 1.838 0.261 0.493 0.800 0.200 N 1.436 6 residues pruned to eliminate duplicates Z: 7 6.502 1.958 0.122 0.486 0.833 0.333 CB 1.472 7 residues pruned to eliminate duplicates Z: 8 8.316 2.200 0.242 0.290 0.857 0.286 CB 1.700 8 residues pruned to eliminate duplicates Z: 8 3.963 1.752 0.271 0.429 0.714 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 14 6.649 1.698 0.683 0.383 0.846 0.308 CB 0.864 11 residues pruned to eliminate duplicates Z: 8 6.632 1.549 0.217 0.578 1.000 0.286 N 1.233 Z: 8 5.684 1.506 0.333 0.650 1.000 0.571 CB 0.931 8 residues pruned to eliminate duplicates Z: 7 6.530 1.529 0.524 0.847 1.000 0.667 CB 0.849 7 residues pruned to eliminate duplicates Z: 9 9.273 1.710 0.432 0.768 0.750 0.500 N 1.407 12 residues pruned to eliminate duplicates Z: 6 3.620 1.668 0.844 0.548 0.600 0.400 CB 0.837 6 residues pruned to eliminate duplicates Z: 7 8.933 1.762 1.028 0.670 0.833 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 10 8.184 1.747 0.635 0.502 0.889 0.222 N 1.072 10 residues pruned to eliminate duplicates Z: 12 6.397 1.724 0.381 0.431 0.909 0.182 CB 0.957 10 residues pruned to eliminate duplicates Z: 6 8.112 1.944 0.406 0.765 1.000 0.800 CB 1.049 8 residues pruned to eliminate duplicates Z: 6 5.049 1.671 0.518 0.348 0.800 0.400 N 1.313 176 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 7 E: 7 F: 7 G: 6 H: 6 I: 6 J: 9 K: 9 L: 8 M: 6 N: 11 O: 9 P: 9 Q: 13 R: 7 S: 8 T: 11 U: 11 V: 6 CC for partial structure against native data = 10.00 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.530, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.615, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.635, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3046 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 561 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.381 1.918 0.129 0.852 0.833 0.833 N 1.235 B: 9 5.792 1.687 0.220 0.761 0.875 0.875 CB 0.902 C: 6 11.836 1.922 0.868 0.807 1.000 0.400 CB 1.128 D: 7 2.892 1.743 0.464 0.254 0.500 0.333 CB 1.228 E: 9 9.531 1.708 0.173 0.821 0.875 0.625 CA 1.456 7 residues pruned to eliminate duplicates F: 8 4.672 1.914 0.640 0.673 0.714 0.429 CB 0.671 G: 10 7.462 1.704 -0.053 0.687 1.000 0.778 CA 1.299 10 residues pruned to eliminate duplicates H: 8 10.318 1.845 0.398 0.716 0.857 0.714 CB 1.450 I: 8 5.408 1.652 0.417 0.320 0.857 0.429 N 1.243 J: 7 3.505 1.519 0.705 0.312 0.667 0.500 N 1.020 K: 6 2.204 1.510 0.654 0.457 0.800 0.400 CB 0.515 L: 6 3.571 1.526 0.557 0.444 0.800 0.600 CB 0.890 M: 6 9.460 1.744 0.677 0.644 1.000 0.800 CB 1.264 8 residues pruned to eliminate duplicates N: 7 5.604 1.728 0.297 0.482 1.000 0.333 CB 1.039 O: 8 7.561 1.746 0.493 0.447 0.857 0.571 CB 1.351 8 residues pruned to eliminate duplicates P: 6 3.207 1.437 0.564 0.548 0.600 0.400 CB 1.015 Q: 8 10.071 1.920 0.609 0.685 0.857 0.571 N 1.214 8 residues pruned to eliminate duplicates R: 12 6.636 1.681 0.174 0.359 1.000 0.545 CB 1.180 S: 8 10.988 1.869 0.436 0.820 1.000 0.857 N 1.173 8 residues pruned to eliminate duplicates T: 6 3.721 1.684 0.140 0.465 1.000 0.600 CB 0.899 U: 9 3.309 1.776 0.285 0.254 0.625 0.500 CB 1.087 V: 7 3.091 1.616 0.046 0.402 0.833 0.667 CB 0.993 6 residues pruned to eliminate duplicates W: 12 4.079 1.622 0.455 0.337 0.545 0.273 N 1.141 X: 10 8.430 1.706 0.243 0.646 0.889 0.556 CB 1.301 10 residues pruned to eliminate duplicates Y: 9 3.419 1.553 0.504 0.196 0.750 0.250 CB 0.992 Z: 11 4.572 1.677 0.429 0.245 0.900 0.500 N 0.899 Z: 8 3.532 1.633 0.366 0.317 0.857 0.571 CB 0.855 Z: 8 3.299 1.498 0.415 0.369 0.857 0.429 CB 0.789 4 residues pruned to eliminate duplicates Z: 7 2.154 1.496 0.547 0.430 0.667 0.500 CB 0.612 Z: 7 5.214 1.783 0.639 0.400 0.667 0.333 CA 1.214 Z: 10 8.073 1.762 0.231 0.644 0.889 0.778 CB 1.221 10 residues pruned to eliminate duplicates Z: 8 4.784 1.787 0.138 0.430 1.000 0.286 CB 0.956 Z: 6 2.183 1.616 0.368 0.426 0.600 0.400 CB 0.795 Z: 7 11.286 2.007 0.850 0.768 0.833 0.667 CB 1.174 7 residues pruned to eliminate duplicates Z: 8 3.899 1.480 0.781 0.244 0.714 0.286 N 1.052 Z: 9 6.231 1.516 0.406 0.790 0.750 0.625 C 1.069 6 1.074 1.350 1.259 0.290 0.600 0.600 C 0.332 ? Z: 6 2.826 1.615 -0.132 0.298 0.800 0.400 CB 1.413 Z: 9 6.743 1.480 0.410 0.617 1.000 0.500 CB 1.023 9 residues pruned to eliminate duplicates Z: 7 4.516 2.019 0.380 0.585 0.667 0.333 N 0.915 7 residues pruned to eliminate duplicates Z: 8 3.548 1.381 0.268 0.309 0.857 0.714 O 1.104 Z: 14 7.371 1.725 0.446 0.362 0.846 0.385 CB 1.124 7 residues pruned to eliminate duplicates Z: 7 5.019 1.831 0.365 0.335 0.833 0.333 CB 1.177 Z: 9 5.488 1.577 0.567 0.390 0.750 0.250 CB 1.176 Z: 8 2.864 1.353 0.434 0.431 0.857 0.429 CB 0.699 Z: 6 3.161 1.205 0.376 0.562 0.800 0.600 N 1.003 Z: 7 11.210 1.896 0.866 0.736 1.000 0.500 N 1.046 9 residues pruned to eliminate duplicates Z: 9 2.642 1.384 0.033 0.294 0.875 0.625 N 0.940 Z: 7 5.513 1.651 0.330 0.329 1.000 0.667 CB 1.236 Z: 9 5.714 1.945 0.986 0.135 0.625 0.250 CB 1.318 Z: 7 2.220 1.454 -0.275 0.570 1.000 0.500 CB 0.803 Z: 7 9.225 1.867 0.697 0.771 0.833 0.667 CB 1.122 7 residues pruned to eliminate duplicates 6 1.596 1.174 0.093 0.208 1.000 0.400 C 0.786 ? Z: 7 8.522 2.063 0.986 0.451 1.000 0.500 CB 0.893 Z: 6 3.681 1.665 -0.042 0.583 1.000 0.600 CB 0.953 6 1.059 1.337 0.629 0.100 0.600 0.600 N 0.604 ? Z: 8 3.434 1.515 0.173 0.430 0.714 0.571 CB 1.100 7 residues pruned to eliminate duplicates Z: 9 3.609 1.360 0.627 0.300 0.750 0.500 CB 0.962 7 1.081 1.257 0.292 0.404 0.833 0.500 CB 0.361 ? Z: 6 2.431 1.334 0.029 0.427 0.800 0.400 N 1.067 Z: 7 2.840 1.634 0.233 0.381 0.500 0.500 CA 1.307 Z: 7 3.068 0.998 0.651 0.668 0.833 0.667 O 0.781 Z: 7 2.783 1.739 0.419 0.374 0.667 0.500 CB 0.789 7 1.497 1.272 0.119 0.207 0.833 0.667 CB 0.729 ? Z: 8 3.048 1.212 0.223 0.505 1.000 0.286 N 0.773 Using tripeptides from previous cycle as seeds Z: 8 2.777 1.626 0.147 0.232 0.714 0.571 CB 1.076 8 residues pruned to eliminate duplicates Z: 6 3.796 1.399 0.758 0.246 0.800 0.600 O 1.157 Z: 6 2.497 1.242 0.449 0.284 0.800 0.600 O 0.989 6 residues pruned to eliminate duplicates Z: 9 4.214 1.693 0.309 0.312 0.625 0.500 N 1.324 7 residues pruned to eliminate duplicates Z: 7 4.529 1.300 1.218 0.665 0.833 0.500 O 0.660 Z: 6 5.542 1.421 0.869 0.643 0.800 0.600 O 1.021 6 residues pruned to eliminate duplicates Z: 6 4.724 1.520 0.238 0.608 1.000 0.200 O 1.013 6 residues pruned to eliminate duplicates Z: 6 4.238 1.657 0.454 0.502 0.800 0.400 N 0.982 6 residues pruned to eliminate duplicates Z: 9 7.356 2.072 0.884 0.317 0.750 0.250 CB 1.087 Z: 6 6.576 2.007 0.756 0.491 0.600 0.400 N 1.404 6 residues pruned to eliminate duplicates Z: 9 11.404 2.022 0.759 0.534 0.750 0.500 N 1.461 8 residues pruned to eliminate duplicates Z: 12 12.484 1.927 0.659 0.520 0.818 0.182 CB 1.410 10 residues pruned to eliminate duplicates Z: 10 15.993 2.107 0.761 0.540 0.889 0.333 CA 1.554 11 residues pruned to eliminate duplicates Z: 10 18.031 2.154 0.977 0.501 0.889 0.111 CB 1.587 10 residues pruned to eliminate duplicates Z: 6 10.339 2.051 0.916 0.459 0.800 0.400 CB 1.534 6 residues pruned to eliminate duplicates Z: 10 3.891 1.734 0.560 0.109 0.778 0.222 CB 1.012 5 residues pruned to eliminate duplicates Z: 6 8.189 2.301 0.228 0.475 0.800 0.600 CA 1.663 6 residues pruned to eliminate duplicates Z: 9 7.087 1.771 0.642 0.394 0.750 0.375 CB 1.285 7 residues pruned to eliminate duplicates Z: 6 3.665 1.617 0.262 0.464 0.800 0.400 CB 1.041 6 residues pruned to eliminate duplicates Z: 7 6.389 1.818 0.599 0.386 0.833 0.333 CB 1.215 7 residues pruned to eliminate duplicates Z: 6 3.036 2.046 0.447 0.226 0.600 0.200 CB 1.053 6 residues pruned to eliminate duplicates Z: 7 3.211 1.853 0.468 0.157 0.667 0.333 CB 1.100 7 residues pruned to eliminate duplicates Z: 7 15.554 2.126 0.486 0.871 1.000 0.333 CB 1.466 7 residues pruned to eliminate duplicates Z: 8 14.082 1.742 0.739 0.874 1.000 1.000 CA 1.279 8 residues pruned to eliminate duplicates Z: 9 14.932 1.800 0.615 0.861 1.000 0.875 CB 1.334 8 residues pruned to eliminate duplicates Z: 9 13.811 1.815 0.550 0.793 1.000 0.875 CB 1.342 9 residues pruned to eliminate duplicates Z: 8 13.594 2.063 0.620 0.749 0.857 0.857 CB 1.435 8 residues pruned to eliminate duplicates Z: 10 8.349 1.851 0.376 0.490 0.889 0.667 CB 1.242 8 residues pruned to eliminate duplicates Z: 9 11.376 1.967 0.025 0.682 1.000 0.750 CB 1.687 9 residues pruned to eliminate duplicates Z: 10 11.323 1.893 0.632 0.461 0.889 0.444 CB 1.430 10 residues pruned to eliminate duplicates Z: 10 15.913 1.969 0.523 0.625 1.000 0.556 CB 1.572 9 residues pruned to eliminate duplicates Z: 11 7.888 1.668 0.230 0.609 0.900 0.500 CB 1.219 11 residues pruned to eliminate duplicates Z: 10 8.468 1.898 0.276 0.542 0.889 0.556 CB 1.258 10 residues pruned to eliminate duplicates Z: 16 10.700 1.812 0.334 0.432 0.933 0.533 CB 1.314 16 residues pruned to eliminate duplicates Z: 13 10.779 1.964 0.103 0.552 1.000 0.667 CB 1.365 13 residues pruned to eliminate duplicates Z: 14 9.044 1.839 0.395 0.403 0.769 0.538 CB 1.408 14 residues pruned to eliminate duplicates Z: 13 9.804 1.789 0.294 0.488 0.917 0.833 CB 1.349 13 residues pruned to eliminate duplicates Z: 10 3.264 1.419 0.337 0.357 0.778 0.222 N 0.861 7 residues pruned to eliminate duplicates Z: 6 3.747 1.771 0.610 0.260 0.800 0.400 O 0.967 Z: 7 4.319 1.759 0.293 0.526 0.667 0.167 O 1.134 4 residues pruned to eliminate duplicates Z: 6 5.339 1.489 0.547 0.791 1.000 0.400 CB 0.802 7 residues pruned to eliminate duplicates Z: 7 6.870 1.670 0.481 0.449 1.000 0.500 N 1.195 Z: 6 5.502 1.627 0.775 0.534 1.000 0.400 O 0.824 6 residues pruned to eliminate duplicates Z: 7 4.111 2.024 0.254 0.148 0.833 0.333 CB 1.225 7 residues pruned to eliminate duplicates Z: 7 10.165 2.065 0.369 0.543 1.000 0.167 N 1.407 11 residues pruned to eliminate duplicates Z: 6 7.480 1.796 0.361 0.399 1.000 0.400 O 1.521 6 residues pruned to eliminate duplicates Z: 8 6.558 1.963 0.330 0.632 0.857 0.286 N 0.979 8 residues pruned to eliminate duplicates Z: 7 8.785 1.717 0.433 0.691 1.000 0.500 CB 1.224 5 residues pruned to eliminate duplicates Z: 7 8.395 1.824 0.419 0.642 0.833 0.667 CB 1.393 6 residues pruned to eliminate duplicates Z: 12 11.510 1.690 0.628 0.733 1.000 0.818 CB 1.023 13 residues pruned to eliminate duplicates Z: 6 4.074 1.522 0.440 0.695 1.000 0.600 CB 0.696 6 residues pruned to eliminate duplicates Z: 7 4.020 1.698 0.665 0.490 0.667 0.333 N 0.880 7 residues pruned to eliminate duplicates Z: 6 6.533 1.856 0.681 0.261 0.800 0.400 N 1.539 Z: 6 5.797 1.637 0.520 0.443 0.800 0.600 CA 1.380 5 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 9 E: 9 F: 7 G: 7 H: 12 I: 9 J: 7 K: 13 L: 9 M: 9 N: 12 O: 10 P: 8 Q: 10 R: 11 S: 6 CC for partial structure against native data = 9.37 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.522, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.609, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.696 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.703 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.721 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 555 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.649 1.709 0.498 0.322 0.857 0.571 N 0.974 B: 9 7.914 1.700 0.338 0.764 0.875 0.500 N 1.112 C: 9 13.386 1.877 0.444 0.814 1.000 0.750 CB 1.329 D: 7 16.518 1.968 0.447 0.900 1.000 0.833 C 1.692 E: 7 7.755 1.735 0.521 0.590 1.000 0.500 CA 1.100 F: 9 10.918 1.846 0.581 0.789 0.875 0.875 CB 1.173 9 residues pruned to eliminate duplicates G: 16 6.795 1.765 0.221 0.374 0.867 0.467 CB 1.074 H: 10 5.224 2.148 0.180 0.266 0.667 0.333 N 1.346 I: 6 5.827 1.964 1.031 0.340 0.600 0.400 CB 1.296 J: 13 10.758 1.900 0.210 0.564 0.833 0.583 CB 1.523 9 residues pruned to eliminate duplicates K: 8 6.340 1.615 0.843 0.738 0.714 0.571 N 0.910 L: 9 11.626 1.802 0.274 0.831 1.000 0.625 CB 1.345 8 residues pruned to eliminate duplicates M: 8 16.097 2.009 0.481 0.882 1.000 0.857 CB 1.479 8 residues pruned to eliminate duplicates N: 10 6.861 1.702 0.152 0.662 0.778 0.667 N 1.291 10 residues pruned to eliminate duplicates O: 6 4.039 1.776 0.023 0.805 0.800 0.600 CB 0.953 P: 7 2.906 1.671 0.082 0.357 0.667 0.500 N 1.149 Q: 6 2.007 1.359 0.083 0.381 0.800 0.800 CB 0.865 R: 9 3.946 1.787 0.097 0.345 1.000 0.375 CB 0.843 S: 10 2.782 1.595 0.519 0.221 0.778 0.444 CB 0.683 T: 8 8.275 1.807 0.215 0.733 0.857 0.714 N 1.347 8 residues pruned to eliminate duplicates U: 6 4.712 1.460 0.890 0.479 0.600 0.600 CB 1.300 V: 6 5.410 2.081 0.352 0.699 0.600 0.400 CB 1.195 W: 6 6.944 1.864 0.026 0.783 0.800 0.400 O 1.582 6 residues pruned to eliminate duplicates X: 6 12.708 2.042 0.311 0.866 1.000 0.800 CB 1.554 6 residues pruned to eliminate duplicates Y: 7 7.631 1.690 0.193 0.701 1.000 0.667 N 1.286 7 residues pruned to eliminate duplicates Z: 6 15.153 1.951 0.889 0.707 1.000 0.600 CB 1.524 Z: 9 4.689 1.898 0.183 0.392 0.750 0.625 CB 1.103 Z: 9 13.038 1.917 0.332 0.887 0.875 0.500 N 1.487 9 residues pruned to eliminate duplicates Z: 7 6.764 2.036 0.565 0.542 0.667 0.333 CB 1.247 6 residues pruned to eliminate duplicates Z: 14 4.806 1.653 0.240 0.325 0.846 0.462 CB 0.932 14 residues pruned to eliminate duplicates Z: 6 6.096 1.400 0.883 0.394 1.000 0.400 CB 1.157 Z: 6 4.228 1.527 0.481 0.498 0.800 0.800 O 1.047 Z: 11 4.172 1.663 0.406 0.388 0.600 0.300 CB 1.059 Z: 8 5.064 1.735 0.353 0.342 0.857 0.286 CB 1.129 Z: 6 16.320 1.963 0.823 0.780 1.000 0.600 CB 1.594 7 1.571 1.459 0.529 0.306 0.833 0.333 CB 0.428 ? Z: 11 4.961 1.776 0.354 0.392 0.700 0.400 CB 1.044 11 residues pruned to eliminate duplicates Z: 7 7.013 1.976 -0.280 0.842 1.000 0.833 N 1.500 7 residues pruned to eliminate duplicates Z: 11 7.019 1.699 -0.052 0.778 0.900 0.600 N 1.198 11 residues pruned to eliminate duplicates Z: 8 5.054 1.151 0.950 0.721 0.857 0.714 O 0.813 Z: 10 6.651 1.690 1.098 0.460 0.778 0.556 CB 0.837 Z: 7 11.255 1.905 0.254 0.768 1.000 0.833 N 1.517 7 residues pruned to eliminate duplicates Z: 7 5.446 1.555 0.444 0.674 0.833 0.500 CB 1.012 Z: 8 8.460 1.910 0.414 0.838 0.714 0.714 N 1.238 5 residues pruned to eliminate duplicates Z: 6 2.900 1.597 0.440 0.263 0.800 0.400 CB 0.924 Z: 7 5.061 1.530 0.395 0.476 0.833 0.500 O 1.191 Z: 8 3.606 1.617 0.161 0.320 0.857 0.714 CB 1.032 Z: 6 2.882 1.503 1.211 0.268 0.600 0.600 N 0.841 7 1.845 1.592 0.228 0.389 0.667 0.500 CB 0.650 ? Z: 8 5.547 1.678 -0.114 0.826 1.000 0.857 CB 1.063 Z: 6 5.525 1.610 0.314 0.415 1.000 0.600 CB 1.275 7 residues pruned to eliminate duplicates Z: 7 3.286 1.623 0.655 0.523 0.667 0.500 N 0.732 7 1.869 1.893 0.804 0.119 0.500 0.333 CB 0.722 ? Z: 8 6.491 1.885 0.264 0.825 0.857 0.857 N 0.907 8 residues pruned to eliminate duplicates Z: 7 2.915 1.482 0.109 0.400 1.000 0.500 CB 0.804 Z: 7 4.362 1.956 0.015 0.528 0.833 0.667 CB 1.047 7 residues pruned to eliminate duplicates Z: 9 2.444 1.562 0.176 0.302 0.625 0.250 CB 0.938 9 residues pruned to eliminate duplicates Z: 7 4.553 1.392 0.779 0.658 0.667 0.333 N 0.972 Z: 6 2.936 1.875 0.000 0.290 0.600 0.400 O 1.478 Z: 8 4.739 1.735 0.647 0.251 0.571 0.429 N 1.461 Z: 6 4.806 1.576 0.861 0.415 0.800 0.200 N 1.001 Z: 6 2.133 1.399 0.354 0.201 0.600 0.400 N 1.197 Z: 8 5.118 1.720 0.148 0.485 0.857 0.429 N 1.160 8 residues pruned to eliminate duplicates Z: 11 2.506 1.393 0.227 0.166 0.800 0.300 CB 0.870 Z: 6 2.403 1.412 0.164 0.451 0.800 0.400 CB 0.859 Z: 8 2.233 1.225 0.383 0.216 0.857 0.571 C 0.812 Z: 6 5.880 1.649 0.362 0.472 1.000 0.600 CB 1.205 8 residues pruned to eliminate duplicates Z: 6 5.278 1.696 0.223 0.639 0.800 0.800 CB 1.249 Z: 7 7.445 1.778 0.397 0.542 0.833 0.667 CB 1.409 7 residues pruned to eliminate duplicates Z: 6 3.047 1.331 0.884 0.333 0.600 0.400 CB 1.088 Z: 6 2.711 1.391 0.525 0.164 0.800 0.400 CB 1.076 Z: 10 9.737 1.838 0.105 0.736 0.889 0.778 CA 1.455 10 residues pruned to eliminate duplicates 7 1.774 1.260 0.155 0.236 0.833 0.333 CB 0.811 ? Z: 7 4.442 1.562 0.687 0.500 1.000 0.667 CB 0.688 Z: 6 5.121 1.438 0.400 0.441 1.000 0.400 O 1.209 Z: 10 3.514 1.417 0.373 0.367 0.889 0.556 N 0.782 Z: 11 3.641 1.670 0.284 0.313 0.600 0.400 CB 1.100 7 residues pruned to eliminate duplicates 7 1.684 1.141 0.516 0.098 0.833 0.333 C 0.798 ? Z: 7 2.057 1.773 -0.197 0.496 0.833 0.667 CB 0.711 7 residues pruned to eliminate duplicates Z: 8 2.440 1.513 0.266 0.431 0.714 0.571 CB 0.725 Z: 7 3.638 1.782 0.707 0.462 0.667 0.500 CB 0.761 Z: 7 3.120 1.386 0.452 0.223 1.000 0.333 CB 0.876 Z: 11 4.649 1.516 0.403 0.396 0.800 0.500 CB 0.964 11 residues pruned to eliminate duplicates Z: 6 2.193 1.206 -0.045 0.358 1.000 1.000 CA 0.993 Z: 9 2.436 1.483 1.074 0.134 0.500 0.125 CB 0.884 Z: 11 2.102 1.591 0.115 0.338 0.600 0.300 CB 0.745 Using tripeptides from previous cycle as seeds Z: 6 5.336 1.735 0.290 0.445 1.000 0.600 N 1.129 6 residues pruned to eliminate duplicates 6 1.682 1.190 0.447 0.151 0.800 0.000 N 0.839 ? Z: 8 5.589 1.453 0.929 0.422 0.714 0.571 CB 1.144 5 residues pruned to eliminate duplicates Z: 6 2.892 1.358 0.682 0.566 0.800 0.600 CB 0.664 Z: 6 3.568 1.323 0.495 0.744 0.800 0.400 CB 0.811 6 residues pruned to eliminate duplicates Z: 7 5.944 1.726 0.414 0.353 0.833 0.667 CB 1.399 7 residues pruned to eliminate duplicates Z: 11 6.920 1.829 0.404 0.308 0.800 0.400 CB 1.318 9 residues pruned to eliminate duplicates Z: 8 7.338 1.702 0.825 0.758 0.714 0.571 N 0.993 8 residues pruned to eliminate duplicates Z: 8 9.981 1.764 0.881 0.739 0.857 0.429 N 1.070 8 residues pruned to eliminate duplicates Z: 7 9.466 1.983 0.632 0.536 0.833 0.500 N 1.383 7 residues pruned to eliminate duplicates Z: 6 3.392 2.054 0.006 0.486 0.600 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 8 9.027 1.848 0.500 0.469 1.000 0.286 CB 1.269 7 residues pruned to eliminate duplicates Z: 6 3.441 1.722 0.089 0.764 0.800 0.400 CB 0.812 Z: 7 4.017 1.880 0.711 0.728 0.667 0.333 CB 0.623 6 residues pruned to eliminate duplicates Z: 6 6.844 1.788 0.406 0.785 1.000 0.400 CB 0.947 7 residues pruned to eliminate duplicates Z: 8 5.102 2.014 0.369 0.569 0.857 0.286 CB 0.763 10 residues pruned to eliminate duplicates Z: 10 12.091 1.892 1.157 0.527 0.889 0.333 CB 1.082 9 residues pruned to eliminate duplicates Z: 8 13.415 2.311 0.763 0.509 0.714 0.143 CB 1.727 8 residues pruned to eliminate duplicates Z: 10 5.737 1.891 0.322 0.335 0.667 0.444 CB 1.375 10 residues pruned to eliminate duplicates Z: 8 2.941 2.116 0.394 0.179 0.429 0.286 CB 1.295 8 residues pruned to eliminate duplicates Z: 8 3.992 2.122 0.593 0.264 0.571 0.000 N 1.023 Z: 7 5.249 1.732 0.263 0.447 0.833 0.500 CA 1.241 Z: 6 5.179 1.618 0.521 0.399 0.800 0.000 O 1.309 6 residues pruned to eliminate duplicates Z: 8 4.802 1.915 0.069 0.381 0.714 0.429 CB 1.409 6 residues pruned to eliminate duplicates Z: 10 7.195 1.839 0.297 0.437 0.778 0.111 CB 1.380 9 residues pruned to eliminate duplicates Z: 9 13.719 1.908 0.425 0.835 1.000 0.750 CB 1.336 9 residues pruned to eliminate duplicates Z: 8 12.832 1.904 0.491 0.873 1.000 0.857 N 1.245 8 residues pruned to eliminate duplicates Z: 9 12.915 1.895 0.417 0.844 1.000 0.750 CB 1.266 9 residues pruned to eliminate duplicates Z: 7 24.017 1.942 1.106 0.884 1.000 0.667 N 1.732 9 residues pruned to eliminate duplicates Z: 9 15.781 1.941 0.690 0.764 1.000 0.750 CB 1.346 8 residues pruned to eliminate duplicates Z: 9 15.849 1.936 0.518 0.852 1.000 0.875 CB 1.410 9 residues pruned to eliminate duplicates Z: 9 15.283 1.946 0.791 0.751 1.000 0.875 CB 1.239 9 residues pruned to eliminate duplicates Z: 11 10.764 1.949 0.157 0.588 0.900 0.600 CB 1.543 11 residues pruned to eliminate duplicates Z: 12 9.587 2.018 0.222 0.466 0.818 0.545 CB 1.483 12 residues pruned to eliminate duplicates Z: 11 12.355 2.111 0.085 0.552 0.900 0.700 CB 1.802 13 residues pruned to eliminate duplicates Z: 11 11.977 1.832 0.190 0.780 1.000 0.700 N 1.357 11 residues pruned to eliminate duplicates Z: 11 13.647 2.120 0.190 0.596 0.900 0.700 CB 1.734 11 residues pruned to eliminate duplicates Z: 11 9.631 1.683 0.349 0.657 0.900 0.600 N 1.288 10 residues pruned to eliminate duplicates Z: 10 13.041 1.685 0.542 0.765 0.889 0.667 N 1.487 10 residues pruned to eliminate duplicates Z: 16 14.661 1.810 0.384 0.581 0.933 0.533 CB 1.498 16 residues pruned to eliminate duplicates Z: 6 2.339 1.680 0.047 0.292 0.800 0.400 CB 0.938 Z: 8 7.039 1.739 0.095 0.549 1.000 0.429 N 1.332 20 residues pruned to eliminate duplicates Z: 6 6.651 1.647 0.624 0.496 0.800 0.400 CA 1.396 Z: 7 4.743 2.033 0.424 0.353 0.500 0.167 CB 1.569 7 residues pruned to eliminate duplicates Z: 6 3.513 1.988 0.117 0.290 1.000 0.200 O 0.895 Z: 8 9.899 1.971 0.586 0.562 0.857 0.286 CB 1.315 6 residues pruned to eliminate duplicates Z: 9 4.810 1.629 0.194 0.281 1.000 0.375 O 1.119 7 residues pruned to eliminate duplicates Z: 8 7.991 2.035 0.393 0.479 0.714 0.429 CB 1.524 8 residues pruned to eliminate duplicates Z: 7 6.375 2.177 0.249 0.638 0.833 0.333 N 1.009 8 residues pruned to eliminate duplicates Z: 6 4.497 1.657 0.315 0.698 0.800 0.400 CB 0.964 Z: 8 10.454 1.919 0.178 0.747 1.000 0.714 CB 1.401 14 residues pruned to eliminate duplicates Z: 7 11.313 1.937 0.251 0.815 1.000 0.667 CB 1.450 7 residues pruned to eliminate duplicates Z: 8 12.590 1.965 0.371 0.794 1.000 0.571 CB 1.365 7 residues pruned to eliminate duplicates Z: 9 11.992 1.752 0.430 0.799 1.000 0.625 N 1.304 9 residues pruned to eliminate duplicates Z: 7 9.167 2.022 0.675 0.653 1.000 0.667 CB 0.958 7 residues pruned to eliminate duplicates Z: 9 11.449 2.108 1.089 0.683 0.875 0.500 CB 0.888 8 residues pruned to eliminate duplicates Z: 9 12.229 1.863 1.015 0.754 1.000 0.625 CB 0.918 9 residues pruned to eliminate duplicates Z: 8 12.847 2.131 1.244 0.627 0.714 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 7 5.535 1.866 0.516 0.351 0.833 0.333 CB 1.127 157 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 10 E: 6 F: 8 G: 6 H: 7 I: 6 J: 6 K: 8 L: 8 M: 12 N: 10 O: 8 P: 13 Q: 8 R: 6 S: 10 T: 7 CC for partial structure against native data = 10.38 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.539, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.621, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.643, Connect. = 0.688 for dens.mod. cycle 3 = 0.300, Contrast = 0.630, Connect. = 0.696 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3036 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 540 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.630 1.968 0.384 0.731 0.800 0.200 CB 1.272 B: 12 13.507 1.868 0.404 0.818 0.909 0.545 N 1.297 6 residues pruned to eliminate duplicates C: 9 12.685 1.798 0.718 0.713 0.875 0.375 CB 1.368 D: 12 17.299 1.920 0.665 0.656 0.909 0.455 CB 1.552 E: 9 6.883 1.845 0.515 0.505 0.750 0.500 CB 1.155 F: 8 3.545 1.675 -0.014 0.364 0.857 0.571 CB 1.095 G: 8 12.204 2.073 0.170 0.688 1.000 0.714 N 1.602 8 residues pruned to eliminate duplicates H: 6 4.429 2.179 0.006 0.418 0.800 0.400 N 1.230 I: 7 5.523 1.732 1.009 0.282 0.667 0.333 N 1.242 7 residues pruned to eliminate duplicates J: 8 10.292 1.959 0.589 0.633 0.714 0.571 CB 1.544 8 residues pruned to eliminate duplicates K: 9 7.610 1.926 -0.118 0.780 0.875 0.750 N 1.415 9 residues pruned to eliminate duplicates L: 6 7.314 1.887 0.547 0.612 1.000 0.600 CB 1.008 9 residues pruned to eliminate duplicates M: 6 5.993 1.656 0.215 0.859 1.000 1.000 CB 0.980 N: 6 3.818 1.828 0.316 0.539 0.800 0.800 CB 0.854 O: 7 10.469 1.949 0.362 0.744 1.000 0.833 CB 1.294 6 residues pruned to eliminate duplicates P: 9 9.430 1.966 0.170 0.599 0.875 0.375 CB 1.508 9 residues pruned to eliminate duplicates 7 1.806 1.326 0.213 0.431 0.667 0.333 CB 0.738 ? Q: 10 6.951 1.832 -0.003 0.618 0.778 0.333 CB 1.459 10 residues pruned to eliminate duplicates R: 10 11.349 1.908 0.111 0.774 1.000 0.556 N 1.402 10 residues pruned to eliminate duplicates S: 7 5.323 1.775 0.407 0.421 0.833 0.667 CB 1.134 6 residues pruned to eliminate duplicates T: 6 3.868 1.571 1.017 0.449 0.800 0.600 CB 0.719 U: 7 2.821 1.331 0.921 0.452 0.833 0.500 CB 0.568 7 residues pruned to eliminate duplicates V: 11 7.572 1.570 0.388 0.872 1.000 0.700 CB 0.801 W: 6 3.651 1.761 -0.038 0.517 0.800 0.600 O 1.184 7 1.637 1.629 0.528 0.439 0.667 0.500 CB 0.429 ? X: 6 5.992 1.452 0.176 0.743 1.000 0.800 O 1.262 Y: 6 5.587 1.905 -0.101 0.721 1.000 0.600 N 1.196 6 residues pruned to eliminate duplicates Z: 7 5.194 1.700 0.342 0.440 1.000 0.333 CB 0.989 Z: 13 5.190 1.632 0.131 0.414 0.833 0.417 N 1.065 5 residues pruned to eliminate duplicates Z: 7 3.024 1.781 1.091 0.254 0.333 0.333 N 1.318 Z: 7 4.478 1.866 -0.104 0.604 0.833 0.500 CB 1.189 Z: 8 8.613 1.676 0.386 0.869 0.857 0.571 C 1.194 7 residues pruned to eliminate duplicates Z: 8 6.080 1.788 0.191 0.611 0.714 0.571 CB 1.360 Z: 9 3.138 1.444 0.575 0.416 0.750 0.625 CB 0.709 Z: 11 8.352 1.981 0.086 0.753 0.700 0.600 CB 1.400 11 residues pruned to eliminate duplicates Z: 7 4.026 1.128 0.928 0.689 0.833 0.500 O 0.763 Z: 9 3.242 1.701 0.177 0.307 0.625 0.375 CB 1.134 4 residues pruned to eliminate duplicates Z: 6 4.285 1.451 0.627 0.423 0.800 0.400 N 1.098 Z: 6 2.043 1.473 0.027 0.325 0.800 0.400 CB 0.915 Z: 6 6.281 1.755 0.774 0.481 0.800 0.800 CB 1.150 Z: 6 7.558 1.880 0.915 0.857 0.600 0.600 CB 1.153 Z: 8 8.595 1.927 0.375 0.551 0.857 0.571 N 1.361 Z: 7 3.577 1.641 0.501 0.326 0.667 0.500 CB 1.076 8 1.815 1.275 1.045 0.403 0.714 0.429 CB 0.408 ? Z: 7 5.275 1.597 0.290 0.499 0.833 0.667 CB 1.256 Z: 7 2.923 1.376 0.575 0.224 0.833 0.333 CB 0.913 Z: 8 7.320 1.860 0.111 0.794 0.857 0.857 CB 1.208 6 residues pruned to eliminate duplicates 6 1.530 1.330 0.044 0.418 1.000 0.400 CB 0.537 ? Z: 7 2.255 1.197 0.497 0.467 0.833 0.333 CB 0.638 Z: 7 6.993 1.863 0.239 0.391 1.000 0.667 CB 1.388 Z: 8 5.949 1.726 0.330 0.365 0.857 0.571 CB 1.321 Z: 7 3.190 1.415 0.696 0.248 0.667 0.667 CB 1.089 Z: 6 2.933 1.808 0.222 0.296 0.800 0.400 CB 0.932 6 residues pruned to eliminate duplicates 6 1.747 1.306 0.547 0.172 0.600 0.000 N 0.959 ? 6 1.237 1.143 0.413 0.300 0.600 0.400 O 0.713 ? 7 1.879 1.310 0.378 0.432 0.667 0.333 CB 0.683 ? Z: 6 4.442 1.401 0.839 0.296 0.800 0.400 CB 1.211 Z: 6 2.150 1.526 0.557 0.459 0.600 0.400 CB 0.703 4 residues pruned to eliminate duplicates Z: 6 2.631 1.558 0.448 0.444 0.600 0.600 CB 0.921 Z: 12 3.579 1.609 0.591 0.304 0.455 0.273 N 1.154 7 residues pruned to eliminate duplicates Z: 12 4.783 1.414 0.376 0.468 0.818 0.273 CB 0.936 Z: 9 2.372 1.666 0.077 0.183 0.750 0.500 CB 0.912 6 1.348 1.142 0.238 0.382 0.600 0.400 CB 0.806 ? 9 1.928 1.250 0.203 0.359 0.750 0.250 CB 0.704 ? 8 1.850 1.438 0.071 0.252 0.571 0.429 CB 1.057 ? Z: 6 2.524 1.876 0.384 0.293 0.800 0.400 CB 0.686 Z: 6 2.412 1.652 -0.311 0.385 0.800 0.400 O 1.338 6 1.349 1.142 0.167 0.297 0.800 0.800 CB 0.709 ? 7 1.329 1.207 0.099 0.351 0.500 0.500 O 0.961 ? Z: 11 3.640 1.406 0.187 0.213 0.900 0.300 O 1.074 Z: 7 3.540 1.783 0.159 0.465 0.833 0.667 CB 0.869 Using tripeptides from previous cycle as seeds Z: 6 6.375 1.465 0.709 0.446 1.000 0.800 N 1.204 Z: 7 6.796 1.529 0.590 0.441 1.000 0.667 CA 1.213 Z: 6 2.831 1.347 0.647 0.243 1.000 0.400 O 0.768 Z: 8 3.802 1.524 0.179 0.680 0.714 0.571 CB 0.948 6 residues pruned to eliminate duplicates Z: 6 4.878 1.737 0.403 0.619 0.800 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 13 3.948 1.383 0.192 0.383 0.917 0.583 CB 0.854 8 residues pruned to eliminate duplicates Z: 7 9.478 1.838 0.475 0.826 0.833 0.500 C 1.292 8 residues pruned to eliminate duplicates Z: 8 8.997 1.791 0.152 0.752 1.000 0.714 C 1.317 8 residues pruned to eliminate duplicates Z: 7 8.272 1.839 0.323 0.800 0.833 0.833 C 1.281 7 residues pruned to eliminate duplicates Z: 6 6.888 1.939 0.004 0.666 1.000 0.600 CB 1.356 6 residues pruned to eliminate duplicates Z: 7 6.584 1.947 0.369 0.449 0.667 0.333 CA 1.594 7 residues pruned to eliminate duplicates Z: 11 12.964 1.945 0.388 0.667 1.000 0.400 CB 1.301 11 residues pruned to eliminate duplicates Z: 8 7.638 1.833 0.153 0.706 0.857 0.143 CB 1.321 8 residues pruned to eliminate duplicates Z: 8 7.736 2.018 0.101 0.607 0.857 0.571 CB 1.387 8 residues pruned to eliminate duplicates Z: 9 15.534 2.182 0.785 0.532 0.875 0.500 N 1.562 9 residues pruned to eliminate duplicates Z: 10 13.882 2.157 0.646 0.571 0.778 0.333 N 1.563 10 residues pruned to eliminate duplicates Z: 9 13.278 2.206 0.477 0.459 0.875 0.250 CB 1.717 9 residues pruned to eliminate duplicates Z: 6 9.030 2.050 0.702 0.358 1.000 0.200 CB 1.349 6 residues pruned to eliminate duplicates Z: 7 4.309 2.012 0.398 0.264 0.667 0.333 CB 1.228 7 residues pruned to eliminate duplicates Z: 9 5.550 1.863 0.948 0.178 0.750 0.250 CB 1.063 9 residues pruned to eliminate duplicates Z: 11 7.874 2.044 0.637 0.516 0.700 0.200 N 1.047 11 residues pruned to eliminate duplicates Z: 9 6.146 1.984 0.105 0.326 0.875 0.625 CB 1.371 Z: 9 4.927 1.757 0.325 0.429 0.750 0.375 N 1.073 9 residues pruned to eliminate duplicates Z: 6 6.200 1.996 0.297 0.508 0.800 0.400 N 1.329 5 residues pruned to eliminate duplicates Z: 9 9.741 1.876 0.258 0.776 0.875 0.750 CB 1.307 8 residues pruned to eliminate duplicates Z: 10 9.884 1.698 0.421 0.871 1.000 0.667 CB 0.996 10 residues pruned to eliminate duplicates Z: 8 10.639 1.839 0.358 0.750 0.857 0.714 CB 1.504 8 residues pruned to eliminate duplicates Z: 7 12.035 2.051 0.142 0.863 1.000 0.833 CB 1.539 8 residues pruned to eliminate duplicates Z: 8 12.970 1.962 0.333 0.891 1.000 0.857 CB 1.348 8 residues pruned to eliminate duplicates Z: 6 3.597 1.746 0.407 0.337 1.000 0.000 CB 0.783 6 residues pruned to eliminate duplicates Z: 14 14.920 2.096 0.019 0.692 0.923 0.615 CB 1.761 12 residues pruned to eliminate duplicates Z: 10 15.176 2.131 0.527 0.798 0.778 0.556 N 1.540 10 residues pruned to eliminate duplicates Z: 12 14.832 2.072 0.330 0.668 0.818 0.636 CB 1.698 12 residues pruned to eliminate duplicates Z: 15 17.900 2.022 0.246 0.745 1.000 0.857 CB 1.525 15 residues pruned to eliminate duplicates Z: 8 12.356 1.981 0.101 0.782 1.000 0.857 N 1.671 8 residues pruned to eliminate duplicates Z: 13 16.625 2.071 0.330 0.598 0.917 0.500 CB 1.731 13 residues pruned to eliminate duplicates Z: 14 17.450 2.084 0.365 0.576 0.923 0.385 CB 1.713 14 residues pruned to eliminate duplicates Z: 16 16.977 1.994 0.314 0.587 1.000 0.667 CB 1.539 14 residues pruned to eliminate duplicates Z: 8 11.632 2.079 0.064 0.728 1.000 0.429 CB 1.619 8 residues pruned to eliminate duplicates Z: 7 5.718 1.733 0.156 0.387 1.000 0.333 N 1.315 Z: 6 6.066 1.834 0.111 0.443 1.000 0.800 CA 1.412 5 residues pruned to eliminate duplicates Z: 8 7.488 1.850 -0.018 0.584 1.000 0.429 CB 1.437 8 residues pruned to eliminate duplicates Z: 8 5.728 1.754 0.497 0.399 0.714 0.429 O 1.284 8 residues pruned to eliminate duplicates Z: 8 7.053 1.768 0.340 0.413 0.857 0.429 CA 1.437 8 residues pruned to eliminate duplicates Z: 8 3.617 1.720 0.225 0.404 0.857 0.571 CB 0.837 Z: 7 6.996 1.775 0.742 0.574 0.833 0.500 CB 1.031 Z: 8 4.214 1.522 0.955 0.356 0.714 0.286 CB 0.876 8 residues pruned to eliminate duplicates Z: 7 4.813 1.775 0.357 0.443 0.667 0.500 CB 1.297 8 residues pruned to eliminate duplicates Z: 7 4.977 1.803 0.598 0.458 0.667 0.333 CB 1.105 7 residues pruned to eliminate duplicates Z: 7 6.247 1.846 0.376 0.352 0.833 0.667 O 1.414 Z: 6 4.898 1.488 0.367 0.776 0.800 0.600 CA 1.055 11 residues pruned to eliminate duplicates Z: 6 10.048 1.893 0.377 0.686 1.000 0.400 CA 1.453 6 residues pruned to eliminate duplicates Z: 8 4.191 1.641 0.645 0.306 0.714 0.429 CB 1.020 Z: 7 14.229 2.129 0.825 0.785 0.833 0.500 CB 1.396 17 residues pruned to eliminate duplicates Z: 6 5.412 2.153 0.848 0.686 1.000 0.400 CB 0.513 6 residues pruned to eliminate duplicates Z: 8 10.895 2.189 0.944 0.509 0.857 0.429 CB 1.119 8 residues pruned to eliminate duplicates Z: 6 5.082 1.964 0.281 0.326 0.800 0.400 CB 1.367 164 residues left after pruning, divided into chains as follows: A: 8 B: 14 C: 6 D: 7 E: 7 F: 8 G: 8 H: 11 I: 6 J: 7 K: 7 L: 12 M: 10 N: 8 O: 16 P: 8 Q: 6 R: 9 S: 6 CC for partial structure against native data = 8.35 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.509, Connect. = 0.615 for dens.mod. cycle 1 = 0.300, Contrast = 0.597, Connect. = 0.650 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.681 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.692 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.700 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3052 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 557 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.872 1.951 0.773 0.822 0.857 0.571 CB 1.048 B: 7 8.849 1.983 0.306 0.638 0.833 0.667 N 1.472 C: 6 10.689 2.206 0.302 0.828 1.000 0.800 CB 1.253 D: 8 15.519 2.011 0.342 0.841 1.000 0.714 CB 1.620 E: 7 2.335 1.981 0.181 0.500 0.833 0.667 CB 0.489 F: 10 12.222 2.042 0.332 0.726 0.778 0.556 CB 1.571 G: 11 12.930 1.934 0.151 0.734 0.900 0.700 CB 1.654 10 residues pruned to eliminate duplicates H: 7 6.780 2.011 0.309 0.513 0.667 0.500 O 1.556 7 residues pruned to eliminate duplicates I: 12 10.715 1.925 0.190 0.808 0.909 0.636 CB 1.186 12 residues pruned to eliminate duplicates J: 10 9.898 1.874 0.130 0.671 0.889 0.667 CB 1.497 10 residues pruned to eliminate duplicates K: 11 4.532 1.816 0.191 0.383 0.700 0.500 CB 1.072 L: 6 15.438 2.100 0.456 0.853 1.000 0.800 C 1.669 M: 6 4.112 1.644 0.472 0.298 0.800 0.400 N 1.191 N: 8 3.914 1.761 0.466 0.386 0.714 0.429 CB 0.906 O: 6 5.815 1.704 0.910 0.352 0.600 0.400 O 1.563 P: 6 2.490 1.872 0.383 0.295 0.800 0.600 CB 0.676 Q: 10 6.992 1.618 0.296 0.672 0.778 0.444 CB 1.219 7 residues pruned to eliminate duplicates R: 11 12.412 1.978 0.147 0.737 0.900 0.700 CB 1.555 11 residues pruned to eliminate duplicates S: 11 6.215 1.805 0.297 0.445 0.800 0.300 CB 1.110 T: 6 3.530 1.822 0.302 0.425 0.600 0.400 CB 1.198 U: 7 6.864 1.678 0.701 0.761 0.667 0.500 CB 1.168 6 residues pruned to eliminate duplicates V: 7 11.829 1.947 0.182 0.883 1.000 1.000 N 1.517 W: 6 3.660 1.792 1.045 0.338 0.600 0.400 N 0.888 6 0.754 1.308 0.274 0.716 1.000 1.000 CB 0.167 ? X: 6 3.777 1.817 0.762 0.288 0.800 0.400 CB 0.837 Y: 10 4.750 1.682 0.005 0.840 0.889 0.667 CB 0.786 Z: 7 5.315 1.856 0.350 0.425 0.667 0.500 N 1.404 Z: 6 3.317 1.853 0.142 0.451 0.600 0.400 CB 1.229 Z: 8 6.672 1.611 0.466 0.740 0.857 0.714 CB 1.005 7 residues pruned to eliminate duplicates Z: 14 10.580 1.883 0.224 0.492 1.000 0.615 CB 1.284 11 residues pruned to eliminate duplicates Z: 8 3.450 1.674 0.325 0.409 0.714 0.571 CB 0.905 7 residues pruned to eliminate duplicates Z: 8 12.755 1.760 0.768 0.730 1.000 0.571 C 1.259 8 residues pruned to eliminate duplicates Z: 8 2.051 1.448 0.080 0.298 0.857 0.714 CB 0.725 Z: 6 3.424 1.571 0.092 0.327 1.000 0.200 O 1.080 Z: 6 3.312 1.937 0.550 0.245 0.600 0.400 CB 1.103 Z: 7 4.289 1.832 0.411 0.354 0.833 0.500 CB 0.952 Z: 6 3.236 1.549 0.359 0.519 0.600 0.400 CB 1.124 Z: 6 5.440 1.674 0.201 0.606 0.800 0.800 CB 1.368 Z: 11 7.164 1.945 0.147 0.458 0.800 0.300 N 1.325 11 residues pruned to eliminate duplicates Z: 12 8.052 2.003 0.231 0.443 0.727 0.364 N 1.435 12 residues pruned to eliminate duplicates Z: 6 2.386 1.101 0.950 0.776 1.000 0.800 N 0.389 Z: 6 2.573 1.811 -0.044 0.453 0.600 0.400 CB 1.162 6 residues pruned to eliminate duplicates Z: 9 6.820 1.983 0.206 0.418 0.875 0.750 N 1.254 9 residues pruned to eliminate duplicates 6 1.178 1.348 0.200 0.627 0.600 0.600 CB 0.481 ? Z: 13 14.442 1.794 0.569 0.815 0.917 0.583 CB 1.229 11 residues pruned to eliminate duplicates Z: 7 3.845 1.795 0.003 0.238 1.000 0.667 N 1.181 Z: 6 2.874 1.451 0.253 0.308 0.800 0.800 C 1.093 Z: 6 5.765 1.510 0.524 0.575 1.000 0.600 CB 1.042 Z: 10 5.855 1.698 0.058 0.308 1.000 0.222 N 1.344 6 residues pruned to eliminate duplicates Z: 10 4.246 1.535 0.566 0.292 0.889 0.667 CB 0.836 Z: 10 11.818 2.068 0.311 0.744 0.778 0.556 N 1.503 10 residues pruned to eliminate duplicates Z: 10 2.885 1.707 0.390 0.193 0.778 0.333 CB 0.752 Z: 6 3.337 1.759 0.380 0.815 1.000 0.800 CB 0.467 Z: 7 6.779 1.847 0.518 0.665 0.833 0.667 CA 1.017 Z: 9 6.346 2.061 0.204 0.547 0.750 0.375 CB 1.152 9 residues pruned to eliminate duplicates Z: 8 5.099 1.583 1.342 0.696 0.857 0.429 CB 0.507 Z: 6 7.621 1.733 0.749 0.628 0.800 0.800 N 1.246 Z: 6 2.610 1.751 -0.107 0.289 0.800 0.400 CB 1.182 Z: 6 5.299 1.525 0.791 0.532 0.800 0.600 CB 1.051 Z: 6 2.143 1.315 0.275 0.316 0.800 0.600 CB 0.876 Z: 6 3.592 1.563 0.481 0.409 0.800 0.600 CB 0.954 Z: 10 3.089 1.478 0.129 0.260 0.778 0.444 CB 1.044 Z: 16 10.944 1.881 0.490 0.449 0.733 0.467 N 1.449 16 residues pruned to eliminate duplicates Z: 8 9.390 1.694 0.310 0.621 1.000 0.571 N 1.426 6 1.565 1.588 -0.031 0.100 0.800 0.400 CB 0.948 ? Z: 8 3.310 1.500 0.129 0.295 0.857 0.429 CB 1.084 6 1.582 1.645 0.044 0.581 0.600 0.600 CB 0.635 ? Z: 6 2.769 1.690 0.089 0.459 0.800 0.400 CB 0.877 Z: 10 3.405 1.431 0.614 0.368 0.778 0.667 CB 0.728 Z: 7 6.275 2.053 0.039 0.382 0.833 0.500 CB 1.635 6 residues pruned to eliminate duplicates Z: 6 2.806 1.408 0.485 0.480 0.600 0.600 O 1.022 Z: 12 7.300 1.686 0.680 0.550 0.727 0.364 CB 1.017 11 residues pruned to eliminate duplicates Z: 6 3.586 1.292 0.742 0.724 0.800 0.600 CB 0.728 Z: 9 6.213 1.665 0.338 0.649 1.000 0.750 CB 0.858 Z: 15 3.734 1.262 0.120 0.186 0.929 0.500 N 1.108 6 1.535 1.138 0.104 0.168 0.800 0.400 CA 1.022 ? 10 1.760 1.433 0.395 0.159 0.667 0.444 CB 0.668 ? Z: 7 3.141 1.058 0.223 0.531 1.000 0.833 O 0.961 Z: 9 2.576 1.323 0.494 0.359 0.875 0.500 CB 0.613 Z: 15 7.644 1.688 0.602 0.350 0.714 0.500 N 1.245 15 residues pruned to eliminate duplicates Z: 11 3.261 1.457 0.456 0.206 0.700 0.400 CB 0.985 Using tripeptides from previous cycle as seeds Z: 7 2.638 1.751 0.172 0.193 1.000 0.167 CB 0.758 Z: 6 2.840 1.427 -0.039 0.587 0.800 0.800 CB 1.065 Z: 6 3.920 1.468 0.671 0.379 0.800 0.600 N 1.016 6 residues pruned to eliminate duplicates Z: 6 4.784 1.811 0.219 0.463 0.800 0.600 N 1.259 6 residues pruned to eliminate duplicates Z: 10 4.100 1.641 0.155 0.251 0.778 0.444 CA 1.234 10 residues pruned to eliminate duplicates Z: 9 5.915 1.774 0.333 0.291 0.875 0.500 N 1.278 10 residues pruned to eliminate duplicates Z: 6 5.271 1.516 0.316 0.367 1.000 0.800 N 1.363 6 residues pruned to eliminate duplicates Z: 8 5.588 1.831 0.304 0.316 0.714 0.286 N 1.518 8 residues pruned to eliminate duplicates Z: 7 2.687 1.729 0.274 0.179 0.667 0.333 CB 1.100 Z: 7 3.401 1.486 0.166 0.293 0.833 0.333 O 1.213 Z: 6 5.312 1.354 0.569 0.806 1.000 0.800 N 0.857 6 1.884 1.133 0.689 0.355 0.600 0.400 O 0.858 ? Z: 8 4.625 1.419 0.880 0.295 0.714 0.571 N 1.153 Z: 8 5.979 1.610 0.540 0.725 0.714 0.571 C 1.042 8 residues pruned to eliminate duplicates Z: 7 10.571 2.118 0.279 0.531 0.833 0.667 CB 1.854 7 residues pruned to eliminate duplicates Z: 10 9.277 1.781 0.641 0.470 0.778 0.444 CB 1.403 10 residues pruned to eliminate duplicates Z: 8 11.951 1.836 0.728 0.625 0.857 0.571 C 1.476 8 residues pruned to eliminate duplicates Z: 8 10.549 1.990 0.749 0.596 0.857 0.429 CB 1.220 Z: 8 7.708 1.899 0.735 0.571 0.714 0.143 CB 1.156 8 residues pruned to eliminate duplicates Z: 9 4.385 1.888 0.589 0.289 0.625 0.125 CB 1.048 Z: 9 8.213 2.015 0.282 0.522 0.625 0.125 O 1.760 Z: 6 6.555 1.949 0.172 0.649 0.800 0.400 CB 1.396 5 residues pruned to eliminate duplicates Z: 11 13.353 1.977 0.750 0.651 0.700 0.300 CB 1.514 21 residues pruned to eliminate duplicates Z: 11 10.935 1.855 0.262 0.712 0.900 0.600 CB 1.354 12 residues pruned to eliminate duplicates Z: 12 9.432 1.923 0.363 0.655 0.727 0.273 CB 1.292 12 residues pruned to eliminate duplicates Z: 11 4.741 1.951 0.176 0.306 0.800 0.500 CB 1.014 8 residues pruned to eliminate duplicates Z: 8 4.207 1.976 -0.098 0.467 0.714 0.429 CB 1.292 8 residues pruned to eliminate duplicates Z: 9 5.648 1.777 0.271 0.487 0.750 0.375 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 8.805 1.997 0.120 0.854 1.000 1.000 CB 1.187 7 residues pruned to eliminate duplicates Z: 7 11.470 2.092 0.332 0.689 0.833 0.667 N 1.696 13 residues pruned to eliminate duplicates Z: 7 13.119 2.010 0.240 0.863 1.000 0.833 CB 1.576 8 residues pruned to eliminate duplicates Z: 7 10.902 1.803 0.486 0.855 0.833 0.667 CB 1.471 5 residues pruned to eliminate duplicates Z: 8 12.404 1.993 0.230 0.892 1.000 1.000 CB 1.374 8 residues pruned to eliminate duplicates Z: 11 5.948 1.683 0.544 0.432 0.700 0.400 CB 1.109 11 residues pruned to eliminate duplicates Z: 10 19.494 2.099 0.399 0.718 1.000 0.556 CA 1.817 12 residues pruned to eliminate duplicates Z: 10 17.543 2.131 0.186 0.857 1.000 0.778 CB 1.704 18 residues pruned to eliminate duplicates Z: 12 11.537 1.936 0.119 0.720 0.818 0.636 N 1.608 12 residues pruned to eliminate duplicates Z: 12 15.075 2.086 0.251 0.659 0.909 0.818 N 1.653 12 residues pruned to eliminate duplicates Z: 10 15.737 2.171 0.288 0.751 0.889 0.667 CB 1.687 10 residues pruned to eliminate duplicates Z: 16 12.150 1.935 0.503 0.541 0.867 0.467 CB 1.196 16 residues pruned to eliminate duplicates Z: 12 14.256 1.920 0.434 0.616 0.909 0.727 N 1.539 12 residues pruned to eliminate duplicates Z: 7 9.704 2.030 0.641 0.464 1.000 0.667 CB 1.233 7 residues pruned to eliminate duplicates Z: 7 9.402 1.916 0.716 0.600 0.833 0.333 CB 1.274 7 residues pruned to eliminate duplicates Z: 11 14.837 2.142 0.224 0.733 1.000 0.600 CB 1.452 11 residues pruned to eliminate duplicates Z: 9 7.506 1.851 0.369 0.415 1.000 0.500 CB 1.146 Z: 7 7.258 1.941 0.361 0.486 0.833 0.500 CB 1.365 15 residues pruned to eliminate duplicates Z: 6 8.741 2.066 0.181 0.488 1.000 0.800 N 1.622 6 residues pruned to eliminate duplicates Z: 9 14.260 1.982 0.784 0.673 0.750 0.375 O 1.620 8 residues pruned to eliminate duplicates Z: 9 12.925 2.048 0.300 0.705 0.875 0.375 CB 1.628 9 residues pruned to eliminate duplicates Z: 7 11.096 2.092 0.496 0.754 0.833 0.500 N 1.385 7 residues pruned to eliminate duplicates Z: 10 11.295 1.999 0.447 0.545 0.778 0.222 CB 1.601 10 residues pruned to eliminate duplicates Z: 6 7.008 2.032 0.348 0.702 0.600 0.200 N 1.586 6 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 8 E: 11 F: 7 G: 9 H: 14 I: 7 J: 9 K: 7 L: 7 M: 8 N: 11 O: 12 P: 8 Q: 14 R: 7 S: 9 CC for partial structure against native data = 8.92 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.522, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.609, Connect. = 0.649 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.681 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.691 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.700 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.706 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.710 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.716 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3070 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 571 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.369 2.012 0.894 0.527 0.714 0.429 C 1.808 B: 10 10.038 2.032 0.387 0.449 0.889 0.556 CB 1.406 C: 7 7.769 2.244 0.253 0.595 0.667 0.500 CB 1.545 D: 9 16.396 2.096 0.357 0.835 0.875 0.625 N 1.746 E: 12 12.571 1.843 0.236 0.730 0.909 0.545 N 1.488 10 residues pruned to eliminate duplicates F: 15 9.550 1.739 0.366 0.427 0.857 0.429 CB 1.352 13 residues pruned to eliminate duplicates G: 12 6.158 1.647 -0.075 0.714 0.818 0.455 N 1.226 12 residues pruned to eliminate duplicates H: 7 14.243 1.958 0.663 0.765 1.000 0.500 O 1.412 I: 6 3.064 2.092 -0.224 0.620 0.800 0.600 CB 0.942 J: 7 9.183 1.879 0.244 0.842 0.833 0.833 O 1.435 7 residues pruned to eliminate duplicates K: 6 6.430 2.071 0.258 0.762 0.800 0.800 O 1.093 6 residues pruned to eliminate duplicates L: 8 3.687 1.958 0.153 0.217 0.857 0.571 CB 1.004 M: 7 10.027 1.776 0.595 0.717 1.000 0.667 CB 1.188 N: 9 7.446 1.678 0.308 0.673 0.875 0.375 CB 1.168 8 residues pruned to eliminate duplicates O: 7 5.375 1.709 0.483 0.494 0.833 0.833 CB 1.045 P: 7 4.970 1.839 0.542 0.439 0.833 0.667 CB 0.914 Q: 8 11.073 1.834 0.917 0.693 0.857 0.429 CB 1.164 R: 10 9.760 1.969 0.136 0.701 0.778 0.667 N 1.558 10 residues pruned to eliminate duplicates 6 1.258 1.199 -0.030 0.649 0.800 0.400 O 0.526 ? S: 15 12.459 1.894 0.347 0.496 0.857 0.357 CB 1.528 12 residues pruned to eliminate duplicates T: 12 6.128 2.021 0.353 0.334 0.545 0.455 CB 1.487 12 residues pruned to eliminate duplicates U: 10 7.950 1.944 0.134 0.475 0.889 0.556 CB 1.388 10 residues pruned to eliminate duplicates V: 9 8.886 1.646 0.382 0.617 0.875 0.625 O 1.414 W: 8 6.573 1.622 0.695 0.783 1.000 0.429 N 0.704 X: 6 3.150 1.699 0.026 0.573 0.800 0.400 CB 0.941 Y: 8 13.272 2.004 0.381 0.703 0.857 0.571 CA 1.757 8 residues pruned to eliminate duplicates Z: 8 7.543 1.949 0.527 0.314 0.857 0.714 N 1.374 8 residues pruned to eliminate duplicates Z: 7 12.046 2.331 -0.002 0.782 1.000 0.833 CB 1.649 Z: 8 7.332 1.528 0.714 0.783 0.857 0.571 CB 0.962 Z: 6 4.065 1.562 0.592 0.325 0.800 0.400 CB 1.107 Z: 7 8.202 1.873 0.715 0.673 0.833 0.833 N 1.066 Z: 9 10.914 2.021 0.415 0.519 0.875 0.500 N 1.513 10 residues pruned to eliminate duplicates Z: 7 5.499 1.550 0.503 0.659 0.833 0.667 CB 0.998 Z: 7 7.274 1.690 0.602 0.410 0.833 0.333 CB 1.446 Z: 6 5.816 1.634 1.228 0.492 0.600 0.400 CB 1.201 Z: 10 15.560 2.028 0.244 0.849 0.889 0.778 N 1.714 11 residues pruned to eliminate duplicates 6 1.754 1.608 0.020 0.535 0.600 0.600 CB 0.770 ? Z: 11 13.160 1.848 0.299 0.798 0.800 0.700 CB 1.668 11 residues pruned to eliminate duplicates Z: 6 3.620 1.418 0.656 0.616 0.600 0.400 CB 1.030 Z: 6 4.377 2.030 0.329 0.429 0.600 0.600 CA 1.302 Z: 8 5.253 1.510 0.418 0.571 1.000 0.571 CB 0.866 Z: 9 3.120 1.513 0.320 0.395 0.750 0.625 CB 0.823 Z: 7 10.180 2.017 -0.103 0.818 1.000 0.667 N 1.744 7 residues pruned to eliminate duplicates Z: 7 8.825 2.231 0.514 0.502 0.833 0.667 N 1.278 7 residues pruned to eliminate duplicates Z: 8 6.129 1.631 0.328 0.721 0.857 0.714 CB 1.022 8 residues pruned to eliminate duplicates Z: 11 10.760 1.841 0.145 0.808 0.900 0.500 CB 1.370 10 residues pruned to eliminate duplicates Z: 8 3.731 1.608 0.449 0.450 0.714 0.286 CB 0.892 Z: 6 6.074 1.583 0.088 0.766 1.000 0.800 O 1.246 Z: 7 4.542 1.226 0.493 0.664 1.000 0.500 O 0.871 Z: 6 3.103 1.524 0.079 0.461 0.800 0.600 N 1.098 Z: 7 10.857 1.679 0.477 0.822 1.000 1.000 CB 1.353 8 1.841 1.567 0.231 0.373 0.571 0.429 CB 0.723 ? Z: 6 2.578 1.415 0.323 0.444 1.000 1.000 CB 0.653 Z: 7 5.016 1.842 0.445 0.454 0.667 0.333 CB 1.209 Z: 10 5.241 1.835 0.152 0.383 0.778 0.444 CB 1.204 Z: 7 3.665 1.760 0.348 0.334 0.667 0.500 CB 1.134 Z: 10 15.662 2.013 0.263 0.861 0.889 0.667 N 1.698 10 residues pruned to eliminate duplicates Z: 11 12.013 1.874 0.288 0.748 0.900 0.700 CB 1.400 11 residues pruned to eliminate duplicates Z: 13 10.074 1.817 0.345 0.662 0.667 0.417 N 1.537 13 residues pruned to eliminate duplicates Z: 10 11.394 1.906 0.474 0.616 0.889 0.556 CB 1.363 Z: 6 3.676 1.431 0.344 0.636 0.800 0.600 C 0.941 Z: 8 4.648 1.581 -0.001 0.519 1.000 0.714 CB 1.092 6 1.403 2.059 0.085 0.204 0.400 0.200 CB 0.997 ? Z: 6 2.324 1.427 0.403 0.601 0.600 0.600 N 0.786 9 1.575 1.223 0.215 0.201 0.750 0.625 CB 0.713 ? Z: 8 2.412 1.398 0.577 0.145 0.714 0.286 N 0.898 Z: 6 6.721 1.727 0.463 0.507 1.000 0.800 CB 1.181 Z: 6 2.267 1.637 0.303 0.280 0.600 0.400 N 1.015 7 1.916 1.498 0.501 0.250 0.833 0.667 CB 0.557 ? 6 1.302 1.161 0.027 0.537 0.600 0.400 N 0.784 ? Z: 9 3.218 1.796 -0.098 0.317 0.875 0.375 CB 0.983 9 residues pruned to eliminate duplicates Z: 7 7.170 2.211 0.372 0.645 0.833 0.667 CB 1.011 7 residues pruned to eliminate duplicates Z: 7 3.327 1.673 0.161 0.428 0.667 0.500 N 1.130 Z: 6 3.026 1.357 0.368 0.489 0.800 0.400 CB 0.922 Z: 8 3.749 1.342 0.742 0.294 0.714 0.429 CB 1.069 Z: 6 2.922 1.420 0.362 0.650 0.800 0.600 O 0.735 Z: 7 4.209 1.177 0.920 0.666 0.667 0.500 N 0.978 Z: 6 4.239 1.207 0.292 0.824 1.000 1.000 N 0.918 6 1.007 1.122 0.136 0.323 0.600 0.400 CA 0.716 ? Z: 6 2.949 1.817 0.100 0.292 0.600 0.200 CB 1.388 Z: 8 8.546 1.833 0.715 0.416 1.000 0.857 N 1.122 Z: 6 2.055 1.038 0.506 0.535 0.800 0.600 C 0.711 7 1.990 1.275 0.148 0.318 0.667 0.667 CB 1.019 ? Z: 8 4.407 1.627 0.422 0.287 0.714 0.429 CB 1.280 Z: 7 4.339 1.613 0.127 0.392 0.833 0.667 N 1.310 Z: 13 4.166 1.558 0.112 0.341 0.750 0.667 CB 1.101 7 residues pruned to eliminate duplicates 6 0.900 1.038 0.219 0.292 0.800 0.400 CB 0.503 ? 7 1.935 1.156 0.415 0.424 0.833 0.167 CB 0.627 ? Z: 6 2.462 1.191 0.529 0.469 1.000 0.400 CA 0.624 7 1.498 1.524 0.079 0.284 0.500 0.500 CB 0.949 ? 7 1.717 1.198 0.106 0.391 0.667 0.333 CB 0.891 ? Z: 7 3.185 1.422 0.203 0.366 0.833 0.500 O 1.053 Using tripeptides from previous cycle as seeds Z: 7 15.222 1.965 0.747 0.484 1.000 0.500 CB 1.841 6 residues pruned to eliminate duplicates Z: 7 16.763 1.831 0.775 0.833 1.000 0.667 O 1.580 Z: 7 14.457 1.925 0.888 0.765 1.000 0.667 O 1.284 7 residues pruned to eliminate duplicates Z: 8 9.358 1.947 0.229 0.456 1.000 0.571 CB 1.546 7 residues pruned to eliminate duplicates Z: 7 16.786 1.919 0.772 0.690 1.000 0.667 O 1.694 7 residues pruned to eliminate duplicates Z: 8 14.044 1.801 0.735 0.690 0.857 0.429 C 1.665 8 residues pruned to eliminate duplicates Z: 6 8.799 1.857 0.538 0.487 1.000 0.600 CB 1.396 8 residues pruned to eliminate duplicates 6 1.994 1.309 0.639 0.395 0.600 0.400 N 0.774 ? Z: 6 4.347 1.936 0.225 0.278 0.800 0.400 CB 1.316 Z: 6 3.041 1.596 0.139 0.146 1.000 0.400 CB 1.159 Z: 7 2.454 1.284 0.469 0.166 0.833 0.333 CA 0.957 7 residues pruned to eliminate duplicates Z: 7 5.811 2.019 0.085 0.367 0.833 0.667 N 1.499 7 residues pruned to eliminate duplicates Z: 8 7.635 1.615 0.525 0.331 1.000 0.286 N 1.410 6 residues pruned to eliminate duplicates Z: 8 5.374 1.623 0.482 0.328 0.857 0.571 N 1.190 7 residues pruned to eliminate duplicates Z: 6 6.851 1.603 0.742 0.389 1.000 0.400 CA 1.234 6 residues pruned to eliminate duplicates Z: 6 3.622 1.426 0.384 0.434 0.800 0.200 N 1.098 6 residues pruned to eliminate duplicates Z: 9 8.252 1.755 0.482 0.377 1.000 0.500 CA 1.279 8 residues pruned to eliminate duplicates Z: 12 8.782 1.818 0.640 0.594 0.727 0.364 CB 1.116 23 residues pruned to eliminate duplicates Z: 9 8.563 2.120 0.284 0.602 0.750 0.250 CB 1.346 9 residues pruned to eliminate duplicates Z: 12 6.477 2.069 0.320 0.268 0.636 0.182 CB 1.462 12 residues pruned to eliminate duplicates Z: 13 10.633 1.974 0.173 0.488 0.917 0.667 CB 1.464 12 residues pruned to eliminate duplicates Z: 9 13.322 2.075 0.623 0.655 0.875 0.375 N 1.384 8 residues pruned to eliminate duplicates Z: 10 10.952 1.950 0.573 0.732 0.889 0.667 CB 1.086 10 residues pruned to eliminate duplicates Z: 8 6.682 2.093 0.229 0.394 0.857 0.429 CB 1.281 8 residues pruned to eliminate duplicates Z: 9 9.582 2.100 0.562 0.377 1.000 0.625 CB 1.178 17 residues pruned to eliminate duplicates Z: 9 5.345 1.959 0.150 0.421 0.750 0.500 CB 1.214 8 residues pruned to eliminate duplicates Z: 7 7.309 1.971 0.321 0.478 1.000 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 9 5.443 1.906 0.379 0.417 0.875 0.500 CB 0.912 9 residues pruned to eliminate duplicates Z: 6 6.459 2.240 0.291 0.448 0.800 0.200 CB 1.317 6 residues pruned to eliminate duplicates Z: 9 6.225 2.061 0.295 0.337 0.750 0.375 CB 1.313 9 residues pruned to eliminate duplicates Z: 13 5.881 1.782 0.040 0.399 0.917 0.250 CB 1.111 13 residues pruned to eliminate duplicates Z: 10 7.111 1.821 0.197 0.460 0.889 0.333 N 1.275 11 residues pruned to eliminate duplicates Z: 7 7.695 1.875 0.225 0.824 1.000 0.667 CB 1.033 Z: 7 7.249 1.872 0.327 0.798 0.833 0.667 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 8.828 1.694 0.514 0.832 1.000 0.500 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 6.368 1.720 0.700 0.839 1.000 0.600 CB 0.728 6 residues pruned to eliminate duplicates Z: 6 7.757 1.755 0.831 0.413 1.000 0.800 CB 1.183 6 residues pruned to eliminate duplicates Z: 6 8.424 1.781 0.770 0.828 0.800 0.400 CB 1.125 6 residues pruned to eliminate duplicates Z: 12 10.750 1.797 0.477 0.593 0.909 0.455 N 1.229 12 residues pruned to eliminate duplicates Z: 14 10.345 1.800 0.489 0.509 0.769 0.615 N 1.379 20 residues pruned to eliminate duplicates Z: 11 15.579 1.957 0.405 0.742 0.900 0.600 CB 1.603 11 residues pruned to eliminate duplicates Z: 8 10.213 2.044 0.199 0.656 0.857 0.286 N 1.590 8 residues pruned to eliminate duplicates Z: 13 10.703 1.855 0.419 0.617 0.750 0.667 N 1.401 13 residues pruned to eliminate duplicates Z: 13 17.189 1.911 0.425 0.651 1.000 0.750 N 1.583 12 residues pruned to eliminate duplicates Z: 11 18.671 1.935 0.378 0.835 1.000 0.900 N 1.658 11 residues pruned to eliminate duplicates Z: 8 7.856 1.877 0.510 0.390 0.857 0.286 CB 1.374 8 residues pruned to eliminate duplicates Z: 12 5.556 1.641 0.443 0.225 0.818 0.273 CB 1.194 12 residues pruned to eliminate duplicates Z: 6 4.355 1.580 0.729 0.376 0.600 0.400 N 1.356 Z: 8 7.756 1.643 0.398 0.582 1.000 0.429 CB 1.180 6 residues pruned to eliminate duplicates Z: 10 6.154 1.448 0.106 0.743 0.889 0.667 N 1.160 Z: 6 9.681 1.735 0.850 0.665 1.000 0.400 O 1.157 9 residues pruned to eliminate duplicates Z: 8 11.743 1.856 0.690 0.675 0.857 0.429 CB 1.404 7 residues pruned to eliminate duplicates Z: 7 9.853 1.886 0.630 0.683 1.000 0.667 CB 1.107 7 residues pruned to eliminate duplicates Z: 9 9.309 1.621 0.765 0.679 0.750 0.250 CB 1.302 7 residues pruned to eliminate duplicates Z: 9 11.187 1.691 0.720 0.667 0.875 0.500 N 1.332 9 residues pruned to eliminate duplicates Z: 7 8.052 1.724 0.734 0.749 0.833 0.500 N 1.056 7 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 7 B: 14 C: 9 D: 6 E: 7 F: 6 G: 8 H: 6 I: 8 J: 9 K: 14 L: 10 M: 8 N: 16 O: 8 P: 10 CC for partial structure against native data = 8.14 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.511, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.696 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3029 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 11.497 2.334 0.536 0.650 0.750 0.375 CB 1.315 B: 11 13.144 2.124 0.423 0.733 0.800 0.500 CB 1.394 9 residues pruned to eliminate duplicates C: 11 13.625 2.014 0.339 0.728 0.900 0.400 CB 1.445 11 residues pruned to eliminate duplicates D: 8 8.899 1.966 0.071 0.784 0.857 0.714 N 1.452 E: 7 6.160 1.973 0.491 0.491 0.667 0.667 CB 1.293 F: 12 9.195 1.785 0.202 0.669 0.818 0.545 N 1.352 8 residues pruned to eliminate duplicates G: 9 8.195 1.894 0.444 0.596 0.750 0.375 CB 1.288 H: 7 5.696 1.620 -0.003 0.889 1.000 0.667 CB 1.036 I: 10 7.091 1.820 0.162 0.716 0.778 0.556 N 1.181 11 residues pruned to eliminate duplicates J: 6 3.435 1.671 0.389 0.455 0.600 0.400 CB 1.155 K: 7 15.100 1.904 0.527 0.800 1.000 0.500 N 1.631 9 residues pruned to eliminate duplicates L: 9 6.304 1.979 0.213 0.357 0.750 0.375 CB 1.445 M: 8 5.681 1.966 0.256 0.437 0.714 0.571 CB 1.299 N: 8 5.444 1.967 0.090 0.577 0.857 0.857 CB 1.040 O: 7 2.771 1.466 1.100 0.244 0.667 0.333 O 0.741 P: 11 10.507 1.998 0.153 0.656 1.000 0.700 CB 1.248 6 residues pruned to eliminate duplicates Q: 9 5.931 2.125 0.072 0.491 0.875 0.375 CB 1.062 10 residues pruned to eliminate duplicates R: 10 5.195 2.045 0.241 0.412 0.556 0.444 N 1.346 S: 6 5.341 1.570 0.562 0.720 0.800 0.600 CB 0.997 T: 11 12.349 1.963 0.272 0.724 0.800 0.500 CB 1.597 12 residues pruned to eliminate duplicates U: 8 6.853 1.732 0.466 0.767 1.000 0.857 CB 0.805 V: 12 11.385 1.782 0.185 0.763 0.909 0.727 N 1.416 12 residues pruned to eliminate duplicates W: 7 3.790 1.937 0.364 0.456 0.833 0.667 CB 0.735 X: 7 6.475 1.664 0.249 0.827 1.000 0.833 O 0.959 Y: 10 12.576 1.959 0.248 0.771 1.000 0.556 CB 1.349 10 residues pruned to eliminate duplicates Z: 7 2.388 1.556 0.801 0.274 0.500 0.500 CA 0.899 15 residues pruned to eliminate duplicates Z: 6 5.483 1.466 0.825 0.668 1.000 0.800 CB 0.785 Z: 9 7.384 1.993 0.332 0.609 0.875 0.625 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 3.003 1.499 0.761 0.295 0.600 0.600 CB 1.067 Z: 6 2.659 1.547 0.111 0.721 0.800 0.400 CB 0.708 Z: 8 3.144 1.802 -0.272 0.682 0.714 0.429 CB 1.072 Z: 12 3.660 1.813 0.009 0.256 0.909 0.545 CB 0.878 Z: 12 12.206 1.758 0.261 0.767 1.000 0.727 CB 1.311 12 residues pruned to eliminate duplicates Z: 6 2.081 1.699 -0.026 0.464 0.800 0.600 CB 0.729 6 residues pruned to eliminate duplicates Z: 7 2.816 1.562 -0.306 0.730 1.000 0.500 CB 0.862 Z: 6 7.795 1.781 1.213 0.321 0.800 0.400 CB 1.347 Z: 6 2.020 1.529 -0.072 0.493 0.600 0.600 CA 1.068 Z: 6 4.623 1.815 0.517 0.291 0.600 0.400 CB 1.581 Z: 6 2.221 1.603 -0.027 0.473 0.800 0.400 N 0.818 6 residues pruned to eliminate duplicates Z: 7 3.930 1.709 0.458 0.529 0.667 0.333 CB 0.939 7 residues pruned to eliminate duplicates Z: 7 2.644 1.495 0.141 0.295 0.833 0.500 CB 0.954 Z: 7 4.381 1.708 -0.133 0.500 1.000 0.333 CB 1.208 Z: 8 9.318 1.673 0.539 0.616 0.857 0.714 N 1.430 Z: 6 5.012 1.882 0.047 0.277 1.000 0.400 CB 1.463 Z: 6 9.759 1.727 0.710 0.597 1.000 0.400 CB 1.347 Z: 8 5.712 1.723 0.120 0.504 0.857 0.714 CB 1.300 7 residues pruned to eliminate duplicates Z: 10 6.643 1.836 0.328 0.292 0.889 0.667 CB 1.290 12 residues pruned to eliminate duplicates Z: 9 3.174 1.619 0.208 0.332 0.500 0.375 CB 1.380 8 residues pruned to eliminate duplicates Z: 7 6.592 1.752 0.103 0.535 1.000 0.333 CB 1.345 Z: 6 7.506 2.031 0.990 0.806 0.800 0.600 CB 0.795 Z: 9 13.626 1.880 0.758 0.824 1.000 0.500 CB 1.101 6 residues pruned to eliminate duplicates Z: 6 3.299 1.673 0.422 0.665 0.800 0.400 CB 0.665 6 residues pruned to eliminate duplicates Z: 9 6.948 1.944 0.489 0.305 0.875 0.750 N 1.205 Z: 6 12.089 2.222 0.162 0.675 1.000 1.000 CB 1.782 8 residues pruned to eliminate duplicates Z: 8 10.499 2.044 0.036 0.799 1.000 0.857 N 1.442 8 residues pruned to eliminate duplicates 6 1.898 1.631 0.454 0.413 0.600 0.600 CB 0.653 ? Z: 7 3.738 1.796 0.378 0.334 0.667 0.333 CB 1.108 Z: 6 3.158 1.562 -0.087 0.651 0.800 0.800 O 1.075 Z: 7 4.462 2.126 0.015 0.787 0.833 0.833 CB 0.787 6 residues pruned to eliminate duplicates Z: 9 2.946 1.443 0.429 0.137 0.750 0.500 CB 1.058 6 1.545 1.410 0.321 0.100 0.600 0.600 CB 1.031 ? Z: 14 12.019 1.954 0.414 0.527 0.846 0.692 CB 1.387 30 residues pruned to eliminate duplicates Z: 6 2.296 1.431 0.627 0.412 0.600 0.400 CB 0.806 Z: 9 4.043 1.497 0.823 0.443 0.500 0.375 N 1.111 4 residues pruned to eliminate duplicates Z: 10 4.043 1.666 0.560 0.262 0.556 0.333 CB 1.225 Z: 8 3.542 1.503 0.223 0.213 0.857 0.571 N 1.191 Z: 9 9.941 1.717 0.407 0.833 0.875 0.875 CB 1.247 Z: 7 5.433 1.747 0.334 0.407 0.833 0.667 N 1.259 6 residues pruned to eliminate duplicates 6 1.733 1.624 -0.177 0.513 0.600 0.400 CB 0.954 ? Z: 8 2.122 1.447 0.972 0.465 0.857 0.429 CB 0.340 Z: 17 9.747 1.834 0.474 0.312 0.812 0.438 N 1.366 10 residues pruned to eliminate duplicates Z: 6 3.089 1.405 0.205 0.492 0.800 0.600 CB 1.028 Z: 6 8.744 1.611 0.670 0.796 1.000 0.200 O 1.121 6 1.214 1.188 0.772 0.432 0.600 0.600 O 0.461 ? Z: 7 3.402 1.466 0.292 0.416 0.833 0.500 CB 0.961 6 residues pruned to eliminate duplicates Z: 6 2.221 1.557 0.315 0.299 0.600 0.600 CB 1.012 Z: 6 2.627 1.412 0.016 0.501 0.800 0.600 CB 1.023 Z: 8 3.817 1.619 0.286 0.416 0.714 0.571 N 1.059 8 residues pruned to eliminate duplicates Z: 8 6.849 2.017 0.303 0.545 0.857 0.429 CB 1.099 7 residues pruned to eliminate duplicates Z: 6 3.658 1.910 -0.244 0.426 1.000 0.600 CB 1.223 Z: 8 6.633 1.459 0.694 0.567 0.857 0.714 CB 1.108 Z: 10 7.061 1.650 0.609 0.306 0.778 0.333 CB 1.413 Z: 7 5.374 1.720 0.390 0.386 1.000 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 18 11.582 1.820 0.469 0.409 0.824 0.353 N 1.403 17 residues pruned to eliminate duplicates 7 1.410 1.216 0.432 0.250 0.500 0.500 CB 0.882 ? Z: 7 3.459 1.186 0.417 0.459 1.000 0.333 CB 0.877 Z: 12 8.720 1.923 0.269 0.347 1.000 0.727 CB 1.273 12 residues pruned to eliminate duplicates Z: 7 3.532 1.506 0.881 0.231 0.667 0.333 CB 1.045 Z: 8 2.535 1.352 0.520 0.340 0.714 0.286 N 0.777 Z: 14 8.458 2.037 0.290 0.374 0.846 0.385 CB 1.207 14 residues pruned to eliminate duplicates Z: 6 3.111 1.359 0.373 0.474 0.800 0.400 CB 0.958 Z: 6 2.746 1.734 0.086 0.358 1.000 1.000 CB 0.760 8 1.982 1.483 0.642 0.201 0.857 0.286 CB 0.512 ? Z: 12 6.243 1.910 0.107 0.424 0.818 0.364 N 1.177 12 residues pruned to eliminate duplicates Z: 6 3.527 1.553 0.220 0.369 0.800 0.600 N 1.197 Z: 10 3.535 1.675 0.063 0.444 0.778 0.444 CB 0.901 10 residues pruned to eliminate duplicates Z: 8 3.711 1.491 1.194 0.398 0.714 0.571 CB 0.669 Using tripeptides from previous cycle as seeds Z: 6 3.653 1.929 0.120 0.548 1.000 1.000 CB 0.721 6 residues pruned to eliminate duplicates Z: 6 4.990 1.406 0.585 0.494 1.000 0.800 N 1.008 7 residues pruned to eliminate duplicates Z: 6 4.072 1.692 0.053 0.510 0.800 0.400 O 1.265 6 residues pruned to eliminate duplicates Z: 15 11.774 1.995 0.291 0.418 0.857 0.500 N 1.552 15 residues pruned to eliminate duplicates Z: 6 4.382 1.782 -0.014 0.292 1.000 0.400 CB 1.408 6 residues pruned to eliminate duplicates Z: 13 9.272 2.039 0.323 0.377 0.750 0.333 N 1.510 13 residues pruned to eliminate duplicates Z: 13 13.242 2.076 0.397 0.463 0.917 0.417 N 1.494 14 residues pruned to eliminate duplicates Z: 7 3.131 1.544 0.118 0.279 1.000 0.167 CB 0.951 Z: 6 3.324 1.525 0.314 0.289 0.800 0.600 N 1.175 Z: 6 16.395 2.323 0.568 0.818 0.800 0.400 O 1.910 6 residues pruned to eliminate duplicates Z: 8 12.661 1.880 0.369 0.828 1.000 0.571 CB 1.400 8 residues pruned to eliminate duplicates Z: 8 13.278 1.869 0.366 0.758 1.000 0.571 N 1.562 8 residues pruned to eliminate duplicates Z: 10 14.988 1.802 0.378 0.783 1.000 0.667 CB 1.569 7 residues pruned to eliminate duplicates Z: 8 11.986 1.884 0.292 0.835 0.857 0.857 O 1.626 8 residues pruned to eliminate duplicates Z: 10 9.013 1.792 0.338 0.599 0.778 0.444 N 1.467 10 residues pruned to eliminate duplicates Z: 7 2.947 1.603 0.368 0.345 0.833 0.333 CB 0.779 Z: 6 4.706 1.724 0.431 0.360 0.800 0.400 CB 1.239 Z: 7 5.213 1.745 0.399 0.370 0.667 0.333 N 1.503 7 residues pruned to eliminate duplicates Z: 8 3.550 1.585 0.085 0.314 0.857 0.286 CB 1.119 5 residues pruned to eliminate duplicates Z: 6 5.478 1.898 0.449 0.296 0.800 0.400 CB 1.400 6 residues pruned to eliminate duplicates Z: 8 5.820 1.491 0.498 0.493 0.857 0.286 CA 1.157 7 residues pruned to eliminate duplicates Z: 7 2.219 1.530 -0.065 0.333 0.833 0.333 CB 0.912 Z: 8 4.395 1.791 -0.026 0.352 1.000 0.714 N 1.118 15 residues pruned to eliminate duplicates Z: 13 7.296 1.826 0.321 0.327 0.917 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 6 3.827 1.762 0.514 0.186 1.000 0.400 CA 0.935 6 residues pruned to eliminate duplicates Z: 8 10.017 2.084 0.592 0.401 1.000 0.714 N 1.267 11 residues pruned to eliminate duplicates Z: 12 8.129 2.217 0.016 0.461 0.727 0.545 CB 1.556 Z: 7 3.370 1.735 -0.164 0.419 1.000 0.333 CB 1.032 6 residues pruned to eliminate duplicates Z: 11 16.996 2.114 0.677 0.718 0.800 0.700 CB 1.556 24 residues pruned to eliminate duplicates Z: 10 7.572 2.133 -0.036 0.536 0.778 0.444 CB 1.524 10 residues pruned to eliminate duplicates Z: 12 9.824 2.240 0.093 0.436 0.818 0.364 CB 1.580 12 residues pruned to eliminate duplicates Z: 13 7.966 2.178 0.307 0.465 0.667 0.250 CB 1.255 13 residues pruned to eliminate duplicates Z: 12 10.386 2.211 0.270 0.430 0.727 0.364 CB 1.649 13 residues pruned to eliminate duplicates Z: 11 10.229 2.061 0.539 0.651 0.700 0.200 CB 1.265 9 residues pruned to eliminate duplicates Z: 10 11.647 2.276 0.670 0.616 0.778 0.333 CB 1.177 10 residues pruned to eliminate duplicates Z: 11 3.862 1.807 0.049 0.387 0.700 0.500 N 1.038 6 residues pruned to eliminate duplicates Z: 7 8.077 2.256 -0.030 0.382 1.000 0.500 CB 1.708 10 residues pruned to eliminate duplicates Z: 7 7.407 2.042 0.207 0.360 1.000 0.500 N 1.428 7 residues pruned to eliminate duplicates Z: 9 6.821 2.060 0.108 0.404 0.875 0.375 CB 1.336 8 residues pruned to eliminate duplicates Z: 7 2.920 1.787 0.043 0.600 0.833 0.333 CB 0.698 7 residues pruned to eliminate duplicates Z: 7 8.883 2.332 -0.110 0.476 1.000 0.500 CB 1.790 7 residues pruned to eliminate duplicates Z: 6 2.667 1.713 0.289 0.490 0.800 0.800 CB 0.682 Z: 6 4.027 1.669 0.763 0.716 1.000 0.800 CB 0.503 6 residues pruned to eliminate duplicates Z: 7 5.411 1.809 0.363 0.812 1.000 0.667 CB 0.683 6 residues pruned to eliminate duplicates Z: 8 10.820 1.819 0.559 0.832 1.000 0.571 CB 1.082 7 residues pruned to eliminate duplicates Z: 6 7.572 1.599 0.924 0.547 1.000 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 7.070 1.880 0.649 0.801 0.800 0.200 CB 0.980 6 residues pruned to eliminate duplicates Z: 10 8.177 2.078 -0.002 0.576 0.778 0.556 CB 1.572 10 residues pruned to eliminate duplicates Z: 9 6.919 2.057 0.160 0.571 0.875 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 14 6.892 1.862 0.289 0.354 0.846 0.385 CB 1.102 14 residues pruned to eliminate duplicates Z: 13 9.365 2.043 0.420 0.435 0.750 0.500 CB 1.329 13 residues pruned to eliminate duplicates Z: 9 9.906 1.976 0.456 0.643 0.875 0.500 CB 1.217 17 residues pruned to eliminate duplicates Z: 11 12.578 1.899 0.435 0.644 0.900 0.500 N 1.418 10 residues pruned to eliminate duplicates Z: 8 8.551 2.003 -0.055 0.856 0.857 0.714 N 1.470 8 residues pruned to eliminate duplicates Z: 7 3.151 1.991 0.198 0.374 0.500 0.333 CB 1.234 16 residues pruned to eliminate duplicates Z: 10 13.551 1.775 0.453 0.876 0.889 0.889 CB 1.432 10 residues pruned to eliminate duplicates Z: 13 17.697 2.036 0.346 0.701 1.000 0.833 CB 1.552 17 residues pruned to eliminate duplicates Z: 10 16.246 2.015 0.376 0.833 0.889 0.778 N 1.649 10 residues pruned to eliminate duplicates Z: 12 16.834 1.999 0.544 0.641 1.000 0.545 CB 1.442 12 residues pruned to eliminate duplicates Z: 12 14.066 1.920 0.451 0.711 1.000 0.545 CB 1.257 12 residues pruned to eliminate duplicates Z: 6 4.857 1.815 0.221 0.304 0.800 0.600 CA 1.523 6 residues pruned to eliminate duplicates Z: 8 7.583 1.875 0.641 0.254 0.857 0.286 N 1.442 9 residues pruned to eliminate duplicates Z: 7 10.955 2.008 0.232 0.540 1.000 0.500 CB 1.738 11 residues pruned to eliminate duplicates Z: 6 8.897 1.768 0.298 0.796 1.000 0.800 CB 1.338 6 residues pruned to eliminate duplicates Z: 8 6.711 1.812 0.645 0.430 0.714 0.286 CB 1.281 8 residues pruned to eliminate duplicates Z: 7 8.317 2.016 0.218 0.651 1.000 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 9 4.736 1.819 0.479 0.441 0.750 0.500 CB 0.883 9 residues pruned to eliminate duplicates Z: 7 4.632 1.952 0.525 0.606 0.833 0.500 CB 0.689 7 residues pruned to eliminate duplicates Z: 7 3.848 1.516 0.607 0.329 0.667 0.333 CA 1.167 178 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 8 E: 7 F: 10 G: 7 H: 6 I: 16 J: 7 K: 10 L: 7 M: 10 N: 10 O: 17 P: 10 Q: 8 R: 13 S: 9 CC for partial structure against native data = 9.23 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.518, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.608, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3020 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: 11 10.906 1.914 0.030 0.745 0.900 0.500 CB 1.561 B: 8 14.169 2.260 0.084 0.755 1.000 0.571 CB 1.742 C: 8 5.507 2.090 -0.248 0.423 1.000 0.571 CB 1.435 D: 7 8.728 1.977 0.278 0.671 1.000 0.667 CB 1.204 7 residues pruned to eliminate duplicates E: 7 6.920 1.959 0.341 0.423 0.833 0.500 CB 1.398 F: 9 10.087 2.073 0.269 0.696 0.750 0.625 O 1.511 8 residues pruned to eliminate duplicates G: 6 6.700 1.734 0.338 0.726 0.800 0.600 CB 1.317 H: 6 4.097 1.963 0.224 0.543 0.800 0.600 CB 0.913 6 residues pruned to eliminate duplicates I: 8 3.760 1.750 0.429 0.233 0.714 0.429 CB 1.087 J: 6 5.129 1.791 -0.029 0.676 0.800 0.800 O 1.402 K: 7 7.870 1.856 0.164 0.567 1.000 0.833 CB 1.394 L: 6 5.476 2.018 0.399 0.643 0.800 0.800 N 0.949 M: 10 4.601 1.901 0.173 0.289 0.667 0.444 CB 1.308 N: 6 6.230 1.690 0.711 0.283 0.800 0.400 CB 1.539 O: 13 5.680 1.621 0.366 0.375 0.917 0.667 CB 0.923 7 residues pruned to eliminate duplicates P: 7 6.976 1.908 -0.134 0.832 1.000 0.667 CB 1.295 7 residues pruned to eliminate duplicates Q: 7 5.710 1.921 0.149 0.677 0.833 0.500 CB 1.076 6 residues pruned to eliminate duplicates R: 9 8.900 1.801 0.552 0.469 0.875 0.500 N 1.328 S: 6 6.998 1.484 0.691 0.588 1.000 0.400 O 1.146 T: 6 6.812 1.873 0.332 0.608 0.800 0.600 N 1.378 6 residues pruned to eliminate duplicates U: 9 10.169 1.762 0.497 0.779 1.000 0.750 CB 1.066 V: 9 10.266 1.947 -0.070 0.814 1.000 0.875 N 1.527 9 residues pruned to eliminate duplicates W: 7 4.815 1.833 0.131 0.633 0.833 0.500 CB 1.004 X: 6 3.438 1.490 0.681 0.631 0.600 0.600 N 0.905 Y: 7 4.469 1.833 0.396 0.670 0.667 0.667 N 0.914 Z: 9 5.059 1.733 0.585 0.311 0.750 0.500 CB 1.070 Z: 7 13.949 1.998 0.643 0.658 1.000 0.667 N 1.498 8 residues pruned to eliminate duplicates Z: 6 3.912 1.963 0.776 0.860 0.600 0.600 CB 0.615 Z: 9 5.032 1.861 0.179 0.445 0.625 0.625 CB 1.373 Z: 6 9.825 2.190 0.101 0.672 1.000 0.800 CB 1.554 Z: 7 3.294 1.794 0.486 0.480 0.833 0.667 CB 0.618 7 residues pruned to eliminate duplicates Z: 7 13.185 2.097 0.561 0.450 1.000 0.500 N 1.732 7 residues pruned to eliminate duplicates Z: 10 4.907 1.984 0.099 0.432 0.778 0.556 CB 1.034 Z: 8 3.822 2.031 -0.143 0.341 0.857 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 9 6.664 1.782 0.141 0.416 1.000 0.375 CB 1.264 Z: 7 2.531 1.450 0.259 0.276 0.667 0.333 CB 1.095 Z: 8 10.178 1.858 0.572 0.701 0.857 0.571 N 1.279 6 residues pruned to eliminate duplicates Z: 11 7.017 1.834 0.262 0.439 0.900 0.700 CB 1.135 19 residues pruned to eliminate duplicates Z: 10 11.117 1.953 -0.024 0.748 1.000 0.778 N 1.559 10 residues pruned to eliminate duplicates Z: 10 7.625 1.625 0.505 0.629 0.778 0.444 N 1.183 10 residues pruned to eliminate duplicates Z: 6 4.909 1.468 0.442 0.585 0.800 0.400 CA 1.195 Z: 8 2.806 1.382 0.552 0.214 0.714 0.429 N 0.970 Z: 8 4.933 1.836 0.324 0.276 0.714 0.429 CB 1.384 8 residues pruned to eliminate duplicates Z: 8 6.601 1.763 0.161 0.744 0.857 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 11 13.831 1.878 0.205 0.796 1.000 0.700 N 1.491 11 residues pruned to eliminate duplicates Z: 9 3.411 1.780 0.008 0.307 0.750 0.625 CB 1.110 6 1.554 1.323 0.629 0.323 0.600 0.400 CA 0.653 ? Z: 6 2.589 1.370 0.390 0.612 1.000 0.800 CB 0.547 Z: 8 2.574 1.884 0.024 0.389 0.857 0.714 CB 0.661 7 residues pruned to eliminate duplicates Z: 8 6.919 1.763 0.226 0.499 0.857 0.429 N 1.413 Z: 10 7.629 1.905 0.129 0.414 1.000 0.333 N 1.294 10 residues pruned to eliminate duplicates Z: 6 4.252 1.788 0.132 0.469 0.800 0.400 N 1.212 6 residues pruned to eliminate duplicates Z: 6 5.080 1.749 -0.178 0.680 1.000 0.800 O 1.339 6 residues pruned to eliminate duplicates Z: 7 5.024 1.728 0.108 0.447 1.000 0.500 CB 1.131 2 residues pruned to eliminate duplicates Z: 6 6.699 1.634 0.745 0.514 1.000 0.800 CB 1.036 Z: 6 6.369 1.530 0.643 0.707 0.800 0.600 CA 1.174 Z: 8 3.550 1.769 -0.056 0.364 0.857 0.286 CB 1.084 Z: 8 10.370 1.869 0.589 0.692 0.857 0.429 N 1.292 Z: 8 4.232 1.707 0.417 0.483 0.714 0.429 N 0.943 Z: 6 2.873 1.558 0.735 0.212 0.600 0.400 N 1.113 Z: 8 6.392 1.902 0.310 0.622 1.000 0.571 CB 0.865 Z: 9 3.416 1.655 0.137 0.437 0.875 0.625 N 0.782 Z: 7 3.246 1.793 0.119 0.481 0.833 0.500 CB 0.808 Z: 6 3.148 1.457 0.552 0.532 0.800 0.400 N 0.754 Z: 8 3.012 1.566 0.240 0.228 0.714 0.429 CB 1.128 Z: 10 4.046 1.523 0.426 0.269 0.667 0.556 CB 1.211 Z: 6 3.121 1.607 0.684 0.233 0.600 0.200 CB 1.172 Z: 7 4.940 1.888 -0.028 0.428 1.000 0.667 CB 1.185 Z: 12 11.162 1.836 0.228 0.704 0.818 0.545 CB 1.514 12 residues pruned to eliminate duplicates Z: 7 13.777 1.953 0.401 0.849 1.000 0.833 CA 1.524 7 residues pruned to eliminate duplicates Z: 6 2.336 1.292 1.066 0.327 0.800 0.400 N 0.591 Z: 6 2.296 1.061 0.615 0.792 0.800 0.400 C 0.580 Z: 6 4.306 1.503 0.560 0.507 1.000 1.000 N 0.815 Z: 9 3.103 1.768 0.076 0.288 0.875 0.500 CB 0.836 9 residues pruned to eliminate duplicates Z: 7 4.463 1.774 -0.021 0.550 0.833 0.667 O 1.200 7 residues pruned to eliminate duplicates Z: 8 4.394 1.770 0.309 0.327 0.714 0.429 N 1.215 Z: 6 5.466 1.607 0.723 0.787 1.000 0.600 CB 0.686 Z: 6 4.378 1.267 1.090 0.623 0.800 0.800 CB 0.822 Z: 6 4.696 1.875 0.065 0.451 0.800 0.600 CB 1.382 7 residues pruned to eliminate duplicates Z: 7 3.751 1.404 0.103 0.603 1.000 0.833 CB 0.896 Z: 8 3.026 1.615 0.658 0.364 0.571 0.429 CB 0.865 Z: 7 3.678 1.685 0.727 0.314 0.500 0.500 CB 1.268 Z: 8 2.379 1.358 0.384 0.210 0.857 0.286 CB 0.786 6 0.608 1.435 0.656 0.530 1.000 0.600 CB 0.111 ? 6 1.319 1.117 0.352 0.369 0.600 0.400 C 0.749 ? Z: 7 3.809 1.870 -0.063 0.411 1.000 0.667 CB 0.974 7 residues pruned to eliminate duplicates Z: 6 3.290 1.418 0.161 0.609 0.800 0.800 O 1.007 Z: 9 5.639 1.602 0.952 0.300 0.750 0.250 CB 1.063 Z: 6 4.174 1.961 -0.186 0.732 1.000 0.800 CB 0.950 6 residues pruned to eliminate duplicates Z: 19 7.952 1.600 0.330 0.412 0.833 0.500 CB 1.158 17 residues pruned to eliminate duplicates Z: 8 2.328 1.306 0.625 0.309 0.429 0.143 N 1.195 Z: 12 2.512 1.776 0.184 0.296 0.818 0.545 CB 0.553 12 residues pruned to eliminate duplicates Z: 10 3.735 1.762 0.232 0.454 0.778 0.667 CB 0.773 6 1.726 1.274 0.121 0.375 1.000 0.400 N 0.618 ? Z: 7 4.652 1.910 0.220 0.209 0.833 0.333 CB 1.379 Z: 9 7.403 1.693 0.562 0.402 0.875 0.500 CB 1.254 8 residues pruned to eliminate duplicates Z: 6 5.036 1.722 0.523 0.311 0.800 0.600 N 1.323 6 1.397 1.645 0.186 0.319 0.600 0.400 CB 0.652 ? Z: 7 3.223 1.396 0.203 0.397 0.833 0.667 C 1.048 Z: 6 2.292 1.081 0.580 0.623 0.800 0.600 CB 0.668 Z: 6 3.624 1.585 0.324 0.441 1.000 0.800 CB 0.821 Z: 7 8.908 1.468 0.818 0.643 1.000 0.833 CB 1.192 Z: 9 2.235 1.385 0.732 0.262 0.500 0.250 O 0.865 7 1.940 1.481 0.170 0.317 0.667 0.500 O 0.839 ? 6 1.417 1.174 0.545 0.173 1.000 0.600 N 0.519 ? Using tripeptides from previous cycle as seeds Z: 6 6.433 1.800 0.844 0.400 0.800 0.400 CB 1.204 Z: 7 5.107 1.733 -0.004 0.438 1.000 0.333 CB 1.288 7 residues pruned to eliminate duplicates Z: 9 6.630 1.947 0.020 0.430 1.000 0.500 N 1.269 9 residues pruned to eliminate duplicates Z: 8 7.583 2.111 0.095 0.481 0.857 0.714 N 1.475 8 residues pruned to eliminate duplicates Z: 10 2.320 1.631 0.440 0.056 0.556 0.111 N 1.066 Z: 7 3.941 1.434 0.778 0.483 0.667 0.333 N 0.962 Z: 6 5.448 1.814 0.616 0.232 0.800 0.400 CB 1.419 Z: 7 5.541 1.688 0.725 0.352 0.833 0.167 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 4.665 1.737 0.648 0.450 0.800 0.800 CB 0.959 6 residues pruned to eliminate duplicates Z: 9 4.847 1.685 0.253 0.296 0.875 0.375 CB 1.166 Z: 7 6.752 1.543 0.715 0.344 1.000 0.500 O 1.234 8 residues pruned to eliminate duplicates Z: 7 6.781 1.386 0.662 0.561 1.000 0.167 O 1.132 7 residues pruned to eliminate duplicates Z: 6 7.502 1.761 0.752 0.295 1.000 0.400 CB 1.367 8 residues pruned to eliminate duplicates Z: 8 9.310 1.815 0.232 0.619 1.000 0.571 CB 1.405 14 residues pruned to eliminate duplicates Z: 8 5.862 1.664 0.098 0.557 1.000 0.857 CB 1.147 8 residues pruned to eliminate duplicates Z: 11 11.731 2.126 0.202 0.565 0.900 0.600 N 1.515 15 residues pruned to eliminate duplicates Z: 6 2.401 1.536 -0.010 0.512 1.000 0.800 CB 0.698 Z: 7 7.597 1.680 0.424 0.763 0.833 0.500 CB 1.232 7 residues pruned to eliminate duplicates Z: 6 10.081 2.144 0.539 0.642 0.800 0.600 O 1.495 6 residues pruned to eliminate duplicates Z: 8 12.190 1.902 0.661 0.641 0.857 0.571 CB 1.491 6 residues pruned to eliminate duplicates Z: 6 16.882 1.961 0.718 0.843 1.000 0.800 N 1.669 8 residues pruned to eliminate duplicates Z: 7 14.020 1.794 0.773 0.778 1.000 0.500 N 1.408 7 residues pruned to eliminate duplicates Z: 8 12.486 1.748 0.719 0.603 1.000 0.429 N 1.424 8 residues pruned to eliminate duplicates Z: 8 6.412 1.558 0.460 0.505 1.000 0.714 N 1.060 6 residues pruned to eliminate duplicates Z: 6 5.306 1.720 0.310 0.637 1.000 0.400 CB 0.926 Z: 6 2.247 1.499 -0.026 0.451 0.600 0.200 O 1.206 6 1.665 1.306 0.386 0.279 0.600 0.200 O 0.881 ? Z: 6 3.909 1.344 0.457 0.558 1.000 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 8 8.361 2.123 0.276 0.340 1.000 0.429 CB 1.389 8 residues pruned to eliminate duplicates Z: 8 6.835 2.214 0.397 0.328 0.714 0.571 CB 1.412 8 residues pruned to eliminate duplicates Z: 8 6.146 2.008 0.252 0.361 0.714 0.429 N 1.503 8 residues pruned to eliminate duplicates Z: 9 9.702 2.075 0.412 0.498 0.875 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 10 9.546 2.196 0.062 0.377 1.000 0.667 N 1.556 10 residues pruned to eliminate duplicates Z: 10 8.471 2.168 -0.018 0.396 1.000 0.556 N 1.480 10 residues pruned to eliminate duplicates Z: 10 7.691 2.060 0.326 0.294 0.889 0.667 N 1.331 10 residues pruned to eliminate duplicates Z: 11 8.751 2.028 0.107 0.393 1.000 0.600 CB 1.380 11 residues pruned to eliminate duplicates Z: 8 2.223 1.336 0.328 0.377 0.714 0.714 CB 0.756 Z: 6 3.835 1.682 0.324 0.469 0.600 0.600 O 1.324 Z: 6 6.674 1.914 0.248 0.622 0.800 0.600 CB 1.392 11 residues pruned to eliminate duplicates Z: 11 11.703 1.923 0.270 0.673 0.900 0.500 CB 1.436 11 residues pruned to eliminate duplicates Z: 9 8.070 2.192 0.329 0.546 0.750 0.375 CB 1.248 9 residues pruned to eliminate duplicates Z: 9 13.320 2.087 0.856 0.524 0.750 0.250 CA 1.583 9 residues pruned to eliminate duplicates Z: 8 10.035 2.225 0.496 0.432 0.714 0.429 N 1.712 8 residues pruned to eliminate duplicates Z: 9 9.643 2.268 0.605 0.473 0.625 0.250 CB 1.541 9 residues pruned to eliminate duplicates Z: 9 6.945 1.996 0.332 0.519 1.000 0.375 N 0.907 Z: 10 8.023 1.976 0.687 0.596 0.667 0.444 CB 1.098 10 residues pruned to eliminate duplicates Z: 7 4.891 2.038 -0.108 0.513 1.000 0.667 CB 1.085 Z: 6 5.207 2.125 -0.136 0.455 1.000 0.600 N 1.328 6 residues pruned to eliminate duplicates Z: 6 5.752 2.222 -0.217 0.470 1.000 0.600 CB 1.524 6 residues pruned to eliminate duplicates Z: 10 5.921 1.417 0.406 0.869 1.000 0.778 CB 0.723 5 residues pruned to eliminate duplicates Z: 7 5.697 1.270 0.436 0.896 1.000 0.833 CB 0.914 7 residues pruned to eliminate duplicates Z: 8 15.666 2.069 0.535 0.845 1.000 0.857 CB 1.387 9 residues pruned to eliminate duplicates Z: 9 15.575 1.805 0.642 0.847 1.000 0.625 N 1.379 14 residues pruned to eliminate duplicates Z: 8 17.184 2.026 0.700 0.890 1.000 0.857 CB 1.357 9 residues pruned to eliminate duplicates Z: 8 19.211 1.966 0.786 0.827 1.000 0.714 N 1.559 8 residues pruned to eliminate duplicates Z: 9 15.901 1.816 0.682 0.901 1.000 0.875 CB 1.314 16 residues pruned to eliminate duplicates Z: 7 6.241 1.828 0.924 0.879 0.833 0.667 CB 0.630 7 residues pruned to eliminate duplicates Z: 13 10.669 1.995 0.042 0.618 0.917 0.750 CB 1.445 13 residues pruned to eliminate duplicates Z: 13 8.069 2.001 -0.038 0.482 0.833 0.417 CB 1.478 13 residues pruned to eliminate duplicates Z: 13 8.827 1.851 0.235 0.482 0.833 0.583 CB 1.362 12 residues pruned to eliminate duplicates Z: 12 11.522 1.880 0.013 0.713 1.000 0.636 CB 1.504 12 residues pruned to eliminate duplicates Z: 11 7.267 1.882 0.062 0.496 0.800 0.600 CB 1.444 11 residues pruned to eliminate duplicates Z: 15 10.374 1.725 0.462 0.533 0.786 0.571 CB 1.355 15 residues pruned to eliminate duplicates Z: 16 12.669 1.915 0.340 0.582 0.867 0.733 N 1.360 16 residues pruned to eliminate duplicates Z: 13 15.723 1.909 0.407 0.614 1.000 0.667 CB 1.518 12 residues pruned to eliminate duplicates Z: 9 18.111 2.045 0.385 0.847 1.000 0.750 N 1.678 11 residues pruned to eliminate duplicates Z: 10 19.622 2.041 0.491 0.830 1.000 0.889 N 1.615 10 residues pruned to eliminate duplicates Z: 11 16.698 2.035 0.400 0.711 1.000 0.800 CB 1.531 11 residues pruned to eliminate duplicates Z: 6 3.796 1.700 -0.063 0.382 1.000 0.200 O 1.208 Z: 6 3.982 1.664 0.176 0.418 0.800 0.200 O 1.239 6 residues pruned to eliminate duplicates Z: 8 6.760 1.731 0.241 0.533 0.857 0.286 CB 1.343 6 residues pruned to eliminate duplicates Z: 6 4.507 1.636 0.163 0.710 0.800 0.600 N 1.094 5 residues pruned to eliminate duplicates 155 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 8 E: 11 F: 6 G: 6 H: 7 I: 8 J: 6 K: 14 L: 8 M: 6 N: 11 O: 12 P: 9 Q: 13 R: 9 CC for partial structure against native data = 8.81 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.508, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, 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. = 0.721 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) 2992 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: 12 13.375 2.046 0.413 0.646 0.727 0.636 CB 1.675 B: 7 14.253 2.221 0.035 0.782 1.000 1.000 CB 1.975 7 residues pruned to eliminate duplicates C: 8 9.484 2.318 -0.008 0.417 1.000 0.571 CB 1.701 D: 9 13.650 2.317 0.478 0.536 0.875 0.625 N 1.555 E: 11 8.512 1.903 0.305 0.675 0.700 0.500 CB 1.318 11 residues pruned to eliminate duplicates F: 7 5.470 1.773 0.713 0.249 0.833 0.667 CB 1.178 G: 12 13.792 1.831 0.719 0.605 1.000 0.455 N 1.195 H: 9 9.767 2.057 0.801 0.288 0.875 0.625 CB 1.352 I: 12 14.587 1.991 0.214 0.790 0.909 0.727 CB 1.552 12 residues pruned to eliminate duplicates J: 8 7.023 2.070 0.362 0.491 0.857 0.571 N 1.109 K: 8 4.533 1.671 -0.105 0.601 1.000 0.286 CB 1.040 L: 7 10.696 1.988 0.130 0.805 1.000 0.667 N 1.489 M: 6 15.916 2.110 1.071 0.855 0.800 0.600 N 1.502 N: 12 9.451 2.007 0.587 0.321 0.727 0.545 N 1.498 11 residues pruned to eliminate duplicates O: 9 14.500 1.804 0.528 0.821 1.000 0.750 N 1.408 7 residues pruned to eliminate duplicates P: 6 13.963 2.222 0.706 0.752 0.800 0.600 O 1.645 6 residues pruned to eliminate duplicates Q: 7 3.692 1.705 -0.117 0.519 0.833 0.333 CB 1.179 R: 12 7.362 1.655 0.362 0.341 0.818 0.273 CB 1.431 S: 6 4.932 1.772 0.508 0.425 0.800 0.600 CB 1.116 T: 12 4.801 1.661 0.474 0.269 0.636 0.364 N 1.208 U: 9 6.461 1.615 -0.012 0.854 1.000 0.625 CB 1.057 V: 10 9.052 1.848 0.241 0.747 0.778 0.667 CB 1.356 10 residues pruned to eliminate duplicates W: 16 14.712 1.990 0.476 0.481 0.800 0.467 CB 1.646 12 residues pruned to eliminate duplicates X: 6 2.919 1.524 0.126 0.491 1.000 0.600 O 0.767 Y: 15 6.016 1.866 0.271 0.408 0.786 0.500 CB 0.951 Z: 9 11.381 1.684 0.760 0.482 1.000 0.500 CB 1.382 Z: 6 6.980 2.069 0.214 0.435 0.800 0.800 CB 1.662 Z: 9 7.064 1.995 0.200 0.422 0.750 0.375 CB 1.508 9 residues pruned to eliminate duplicates Z: 6 3.427 1.677 -0.078 0.437 0.800 0.600 CB 1.323 Z: 9 9.631 2.092 0.067 0.493 1.000 0.500 CB 1.538 9 residues pruned to eliminate duplicates Z: 8 5.705 1.818 0.141 0.401 0.857 0.429 CB 1.346 Z: 8 8.657 1.846 0.314 0.519 0.857 0.571 N 1.544 Z: 7 7.744 2.193 0.229 0.485 0.833 0.500 CB 1.428 8 residues pruned to eliminate duplicates Z: 6 4.211 2.034 0.312 0.299 0.600 0.400 N 1.473 Z: 6 3.283 1.718 0.625 0.469 0.600 0.600 CB 0.904 Z: 8 5.121 1.622 -0.177 0.813 1.000 0.714 CB 1.104 Z: 7 10.319 1.770 0.609 0.707 1.000 0.500 CB 1.226 Z: 9 9.669 2.057 0.055 0.741 0.875 0.750 N 1.449 9 residues pruned to eliminate duplicates Z: 6 4.158 1.805 0.578 0.542 0.600 0.400 CB 1.044 Z: 6 5.396 2.062 0.135 0.611 0.800 0.800 CB 1.160 Z: 9 4.394 1.447 1.013 0.215 0.625 0.500 N 1.193 Z: 7 6.363 1.802 0.561 0.674 0.833 0.833 CB 0.944 7 residues pruned to eliminate duplicates Z: 9 3.339 1.736 0.121 0.397 0.750 0.375 CB 0.902 Z: 6 7.456 1.669 1.171 0.468 0.800 0.400 CB 1.188 Z: 6 3.631 1.862 0.244 0.487 0.600 0.600 O 1.184 5 residues pruned to eliminate duplicates Z: 7 6.230 1.778 0.386 0.773 0.833 0.833 CB 0.972 7 residues pruned to eliminate duplicates Z: 12 11.489 1.666 0.618 0.655 0.909 0.636 CB 1.224 8 residues pruned to eliminate duplicates Z: 8 6.074 1.541 0.633 0.560 0.857 0.714 CB 1.004 8 residues pruned to eliminate duplicates Z: 6 5.430 1.651 0.103 0.494 1.000 0.800 N 1.341 5 residues pruned to eliminate duplicates Z: 7 4.462 1.450 0.620 0.405 0.833 0.667 N 1.028 Z: 6 3.202 1.415 0.279 0.493 0.800 0.400 CB 0.996 Z: 6 4.361 1.795 -0.155 0.762 0.800 0.400 O 1.274 6 residues pruned to eliminate duplicates Z: 7 11.252 1.841 1.113 0.880 1.000 0.500 CB 0.856 7 residues pruned to eliminate duplicates Z: 7 3.673 1.552 0.277 0.501 0.833 0.500 N 0.907 Z: 8 13.687 2.236 0.054 0.718 1.000 0.286 N 1.802 8 residues pruned to eliminate duplicates Z: 6 6.617 1.803 0.319 0.600 0.800 0.600 CB 1.413 Z: 7 7.353 1.839 0.613 0.853 0.833 0.500 CB 0.898 7 residues pruned to eliminate duplicates Z: 15 8.244 1.974 0.173 0.437 0.786 0.286 CB 1.293 15 residues pruned to eliminate duplicates Z: 7 5.387 2.062 0.472 0.673 0.667 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 6 5.761 1.953 0.326 0.292 0.800 0.600 CB 1.570 6 residues pruned to eliminate duplicates Z: 8 13.482 1.552 0.897 0.805 1.000 1.000 C 1.326 8 residues pruned to eliminate duplicates Z: 7 2.680 1.990 0.903 0.654 0.833 0.667 CB 0.301 Z: 10 9.142 1.826 0.398 0.286 1.000 0.333 CB 1.519 Z: 9 4.705 1.588 0.365 0.429 0.625 0.375 CB 1.322 Z: 10 3.587 1.833 0.304 0.246 0.667 0.333 CB 1.006 10 residues pruned to eliminate duplicates Z: 8 2.650 1.557 0.746 0.272 0.571 0.286 CB 0.836 Z: 6 2.617 1.680 0.170 0.473 0.800 0.600 O 0.765 Z: 6 3.220 1.923 0.510 0.321 0.600 0.200 CB 1.007 Z: 6 6.090 2.059 0.023 0.552 1.000 0.400 CB 1.229 Z: 10 4.099 1.492 0.481 0.546 0.889 0.556 N 0.666 Z: 6 8.140 1.642 1.064 0.856 0.800 0.800 N 0.990 Z: 6 3.221 1.491 0.573 0.478 0.600 0.400 N 1.047 Z: 8 3.554 1.632 0.372 0.191 0.857 0.286 CB 1.013 8 residues pruned to eliminate duplicates Z: 6 5.035 1.386 0.531 0.832 1.000 0.800 N 0.797 Z: 9 4.476 1.588 0.444 0.296 0.750 0.375 CB 1.156 Z: 9 6.682 1.787 0.193 0.509 0.875 0.750 CB 1.255 11 residues pruned to eliminate duplicates Z: 9 4.375 1.504 0.441 0.381 0.750 0.375 CB 1.081 6 1.821 1.439 0.486 0.290 0.800 0.600 CB 0.602 ? Z: 10 3.097 1.577 0.034 0.385 0.778 0.778 CB 0.920 5 residues pruned to eliminate duplicates Z: 7 3.912 1.428 0.813 0.324 0.667 0.333 C 1.123 Z: 9 6.864 1.732 0.265 0.497 1.000 0.500 CB 1.111 6 residues pruned to eliminate duplicates Z: 8 3.168 1.689 0.276 0.333 0.714 0.286 CB 0.934 5 residues pruned to eliminate duplicates Z: 6 2.442 1.703 -0.255 0.298 0.800 0.600 CA 1.347 Z: 8 4.410 1.793 0.378 0.352 0.714 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 15 3.983 1.593 0.617 0.162 0.714 0.286 CB 0.874 10 residues pruned to eliminate duplicates Z: 16 6.564 1.811 0.417 0.300 0.667 0.400 CB 1.238 14 residues pruned to eliminate duplicates Z: 14 13.987 2.042 0.512 0.620 0.846 0.462 CB 1.326 12 residues pruned to eliminate duplicates Z: 6 2.368 1.285 0.291 0.514 0.800 0.400 CB 0.787 6 1.203 1.586 -0.399 0.100 0.800 0.400 CA 1.177 ? Z: 12 4.595 1.303 0.391 0.652 0.909 0.545 CB 0.730 Z: 8 4.772 1.822 0.035 0.447 0.857 0.571 CB 1.179 Z: 7 2.581 1.206 0.106 0.427 0.833 0.667 N 1.023 6 1.250 1.041 0.146 0.390 0.800 0.800 N 0.658 ? Z: 6 3.266 1.511 0.447 0.687 0.600 0.600 N 0.938 Using tripeptides from previous cycle as seeds Z: 7 7.213 1.647 0.448 0.629 0.833 0.500 N 1.312 Z: 6 4.866 1.782 0.229 0.540 0.800 0.400 O 1.194 7 residues pruned to eliminate duplicates Z: 6 4.921 1.831 0.534 0.338 0.600 0.400 N 1.558 7 residues pruned to eliminate duplicates Z: 6 3.842 1.486 0.443 0.279 0.800 0.400 CB 1.285 6 residues pruned to eliminate duplicates Z: 9 6.106 2.115 0.022 0.411 0.750 0.375 CB 1.463 9 residues pruned to eliminate duplicates Z: 6 5.862 2.257 0.149 0.494 1.000 0.800 CB 1.017 6 residues pruned to eliminate duplicates Z: 6 9.452 2.268 0.294 0.481 1.000 0.800 CB 1.467 6 residues pruned to eliminate duplicates Z: 8 5.628 2.113 0.209 0.431 0.857 0.714 CB 1.043 8 residues pruned to eliminate duplicates Z: 8 5.936 1.928 0.614 0.335 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 11 5.685 1.933 0.236 0.206 0.800 0.300 CB 1.332 9 residues pruned to eliminate duplicates Z: 6 6.460 1.932 0.263 0.363 1.000 0.400 CB 1.371 6 residues pruned to eliminate duplicates Z: 6 5.968 1.923 0.370 0.326 1.000 0.200 CB 1.227 6 residues pruned to eliminate duplicates Z: 11 5.233 1.921 0.133 0.355 0.900 0.500 CB 0.988 11 residues pruned to eliminate duplicates Z: 7 3.360 1.483 0.422 0.437 0.833 0.333 CB 0.833 Z: 7 2.695 1.868 0.303 0.333 0.667 0.500 CB 0.814 Z: 8 3.871 1.482 0.675 0.440 0.714 0.286 N 0.878 6 residues pruned to eliminate duplicates Z: 6 5.334 1.603 0.105 0.666 1.000 0.200 N 1.156 7 residues pruned to eliminate duplicates Z: 7 4.234 1.284 0.187 0.798 1.000 0.667 O 0.873 7 residues pruned to eliminate duplicates Z: 6 4.752 1.941 0.264 0.291 0.800 0.400 CB 1.369 Z: 8 4.404 1.546 0.308 0.458 0.857 0.714 CB 1.003 Z: 7 6.391 1.385 0.679 0.511 1.000 0.667 CA 1.110 Z: 7 4.431 1.604 0.561 0.402 0.833 0.333 CB 0.961 8 residues pruned to eliminate duplicates Z: 7 6.039 1.482 0.994 0.627 0.833 0.667 CB 0.888 7 residues pruned to eliminate duplicates Z: 7 5.773 1.505 0.411 0.613 0.833 0.167 C 1.197 6 residues pruned to eliminate duplicates Z: 6 3.417 1.517 0.206 0.331 1.000 0.400 CB 1.005 Z: 7 4.692 1.803 0.274 0.515 0.833 0.667 CB 0.985 7 residues pruned to eliminate duplicates Z: 14 16.138 2.182 0.372 0.471 0.923 0.538 N 1.668 20 residues pruned to eliminate duplicates Z: 7 7.010 1.748 0.400 0.574 1.000 0.667 CA 1.089 7 residues pruned to eliminate duplicates Z: 13 13.354 2.144 0.290 0.526 0.833 0.417 N 1.630 13 residues pruned to eliminate duplicates Z: 16 12.048 2.010 0.343 0.458 0.800 0.400 CB 1.504 16 residues pruned to eliminate duplicates Z: 13 16.088 2.081 0.572 0.528 0.833 0.250 N 1.657 16 residues pruned to eliminate duplicates Z: 8 8.401 1.540 0.666 0.769 0.857 0.571 CA 1.138 8 residues pruned to eliminate duplicates Z: 8 9.244 1.977 0.442 0.566 0.857 0.429 CB 1.342 Z: 7 13.810 2.203 0.563 0.656 0.833 0.500 N 1.699 8 residues pruned to eliminate duplicates Z: 6 19.249 2.218 1.002 0.790 1.000 0.400 N 1.503 14 residues pruned to eliminate duplicates Z: 7 20.977 2.151 0.945 0.813 1.000 0.333 N 1.559 7 residues pruned to eliminate duplicates 7 1.565 1.448 0.275 0.083 0.833 0.167 N 0.712 ? Z: 9 4.883 1.432 0.470 0.448 1.000 0.750 CB 0.865 9 residues pruned to eliminate duplicates Z: 9 4.793 1.507 0.385 0.387 1.000 0.750 CB 0.916 5 residues pruned to eliminate duplicates Z: 6 2.073 1.738 -0.152 0.498 0.600 0.600 CB 1.052 6 residues pruned to eliminate duplicates Z: 6 5.541 2.098 0.414 0.432 0.800 0.400 N 1.121 Z: 10 14.715 2.155 0.423 0.624 0.889 0.444 CA 1.602 16 residues pruned to eliminate duplicates Z: 12 19.338 1.927 0.580 0.791 1.000 0.636 N 1.483 12 residues pruned to eliminate duplicates Z: 10 10.253 1.981 0.147 0.671 0.889 0.778 N 1.445 10 residues pruned to eliminate duplicates Z: 10 12.060 2.121 0.660 0.612 0.667 0.444 N 1.541 10 residues pruned to eliminate duplicates Z: 7 5.027 2.075 0.201 0.348 1.000 0.667 CB 0.971 7 residues pruned to eliminate duplicates Z: 9 4.848 2.021 0.197 0.252 0.875 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 7 4.553 1.984 0.597 0.362 0.667 0.667 CB 1.021 8 residues pruned to eliminate duplicates Z: 13 7.821 1.644 0.294 0.582 0.917 0.500 CB 1.069 14 residues pruned to eliminate duplicates Z: 11 8.960 1.741 0.297 0.612 1.000 0.600 CB 1.128 13 residues pruned to eliminate duplicates Z: 6 5.013 1.827 0.268 0.637 0.800 0.200 CB 1.065 Z: 7 4.874 1.496 0.467 0.825 1.000 0.833 CB 0.684 7 residues pruned to eliminate duplicates Z: 10 7.408 1.850 0.217 0.512 0.889 0.444 CB 1.220 16 residues pruned to eliminate duplicates Z: 12 8.983 1.756 0.325 0.548 0.909 0.364 CB 1.223 12 residues pruned to eliminate duplicates Z: 11 6.442 1.881 0.122 0.584 0.900 0.400 CB 0.989 11 residues pruned to eliminate duplicates Z: 12 7.645 1.795 0.356 0.636 0.909 0.545 CB 0.917 10 residues pruned to eliminate duplicates Z: 9 7.685 1.603 0.606 0.822 1.000 0.625 CB 0.799 9 residues pruned to eliminate duplicates Z: 9 12.730 1.860 0.684 0.723 0.875 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 8 14.199 2.152 0.158 0.866 1.000 0.714 CB 1.576 6 residues pruned to eliminate duplicates Z: 8 13.964 2.116 0.346 0.823 0.857 0.571 CB 1.634 8 residues pruned to eliminate duplicates Z: 12 8.200 1.746 0.206 0.645 0.909 0.455 CB 1.129 12 residues pruned to eliminate duplicates Z: 9 4.222 1.838 0.110 0.486 0.875 0.375 CB 0.848 9 residues pruned to eliminate duplicates Z: 7 3.616 1.746 0.777 0.462 0.833 0.667 CB 0.593 7 residues pruned to eliminate duplicates Z: 7 9.846 1.978 0.861 0.889 0.833 0.667 CB 0.944 7 residues pruned to eliminate duplicates Z: 12 12.604 1.946 0.447 0.667 0.909 0.545 CB 1.271 12 residues pruned to eliminate duplicates Z: 14 16.606 2.199 0.304 0.659 0.923 0.615 CB 1.502 13 residues pruned to eliminate duplicates Z: 12 16.012 1.928 0.425 0.731 1.000 0.273 CB 1.428 12 residues pruned to eliminate duplicates Z: 8 12.553 2.267 -0.105 0.767 1.000 0.429 CA 1.847 8 residues pruned to eliminate duplicates Z: 15 12.825 2.083 0.162 0.542 0.929 0.429 CB 1.463 15 residues pruned to eliminate duplicates Z: 16 11.445 1.997 0.176 0.494 0.867 0.533 N 1.460 15 residues pruned to eliminate duplicates Z: 12 21.608 1.945 0.649 0.849 1.000 0.727 CB 1.506 13 residues pruned to eliminate duplicates Z: 10 23.376 2.249 0.457 0.807 1.000 0.667 N 1.819 10 residues pruned to eliminate duplicates Z: 16 13.341 2.047 0.539 0.587 0.800 0.600 CB 1.257 16 residues pruned to eliminate duplicates Z: 12 7.755 1.849 0.130 0.403 0.818 0.182 O 1.515 20 residues pruned to eliminate duplicates Z: 10 10.919 2.068 0.126 0.427 1.000 0.111 CB 1.685 10 residues pruned to eliminate duplicates Z: 9 9.581 2.013 0.045 0.615 1.000 0.750 CB 1.444 9 residues pruned to eliminate duplicates Z: 9 7.502 2.005 0.531 0.408 0.625 0.250 N 1.521 9 residues pruned to eliminate duplicates Z: 10 9.194 1.929 0.514 0.548 0.667 0.333 CB 1.502 9 residues pruned to eliminate duplicates Z: 6 8.961 2.040 0.248 0.785 1.000 0.600 CB 1.225 6 residues pruned to eliminate duplicates Z: 12 9.946 1.848 0.413 0.366 0.909 0.364 CB 1.458 11 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 6 D: 7 E: 7 F: 7 G: 7 H: 6 I: 7 J: 13 K: 8 L: 11 M: 11 N: 13 O: 9 P: 15 Q: 12 CC for partial structure against native data = 8.30 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.518, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.652 for dens.mod. cycle 2 = 0.300, Contrast = 0.624, Connect. = 0.684 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3055 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 542 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.127 2.135 0.334 0.676 0.667 0.444 CB 1.660 B: 6 8.652 1.971 0.644 0.699 0.800 0.400 CB 1.244 C: 6 5.105 2.072 0.204 0.472 0.800 0.600 CB 1.177 D: 7 11.191 2.070 0.323 0.796 1.000 0.833 CB 1.288 7 residues pruned to eliminate duplicates E: 8 9.677 1.818 0.495 0.722 0.857 0.714 N 1.284 F: 9 4.111 1.692 0.217 0.332 0.750 0.375 CB 1.131 G: 16 6.993 1.784 0.399 0.356 0.800 0.333 CB 1.056 9 residues pruned to eliminate duplicates H: 9 10.264 1.520 1.061 0.698 0.875 0.750 N 1.105 I: 7 2.367 1.799 0.105 0.119 0.500 0.333 O 1.570 J: 6 3.061 1.723 0.261 0.560 0.600 0.400 CB 0.991 5 residues pruned to eliminate duplicates K: 10 9.569 1.923 0.375 0.720 0.778 0.556 N 1.270 L: 6 2.170 1.464 0.548 0.295 0.600 0.400 CB 0.897 M: 8 4.500 1.787 0.316 0.359 0.714 0.286 CB 1.179 N: 8 6.496 2.103 -0.129 0.666 0.714 0.571 CA 1.609 O: 8 7.301 1.956 -0.119 0.755 0.857 0.571 CB 1.488 8 residues pruned to eliminate duplicates P: 8 7.626 1.896 0.014 0.742 0.857 0.714 CB 1.408 8 residues pruned to eliminate duplicates Q: 6 2.799 1.742 0.337 0.154 0.800 0.400 CB 1.027 R: 6 4.375 1.630 0.477 0.402 0.800 0.400 N 1.126 S: 7 7.535 1.984 0.523 0.623 0.667 0.500 N 1.360 T: 11 18.380 2.074 0.700 0.827 0.900 0.700 N 1.379 11 residues pruned to eliminate duplicates U: 7 3.524 1.963 -0.231 0.400 0.833 0.500 CB 1.271 V: 11 11.927 2.038 0.174 0.663 0.900 0.600 CB 1.507 10 residues pruned to eliminate duplicates W: 6 3.380 1.692 0.418 0.442 0.600 0.400 CB 1.115 7 residues pruned to eliminate duplicates X: 6 5.428 1.723 0.190 0.470 1.000 0.800 N 1.220 Y: 7 2.532 1.451 1.013 0.417 0.667 0.667 N 0.579 Z: 7 9.065 2.124 0.091 0.468 1.000 0.333 CB 1.651 Z: 8 11.885 1.920 0.516 0.594 0.857 0.571 CB 1.645 Z: 6 4.335 2.157 0.236 0.360 0.800 0.400 CB 1.057 6 residues pruned to eliminate duplicates Z: 7 2.985 1.816 0.008 0.249 0.667 0.667 CB 1.333 Z: 6 5.262 1.540 0.867 0.455 0.600 0.400 CB 1.427 Z: 6 2.598 1.602 0.054 0.449 0.800 0.400 O 0.906 Z: 6 3.029 1.872 0.298 0.530 0.600 0.600 N 0.902 Z: 7 8.640 1.703 0.160 0.741 1.000 0.500 N 1.439 6 residues pruned to eliminate duplicates Z: 11 3.657 1.566 0.278 0.338 0.700 0.400 CB 0.986 6 0.348 1.435 -0.032 0.276 0.400 0.400 CB 0.361 ? Z: 8 4.556 1.962 0.129 0.399 0.714 0.429 CB 1.210 Z: 7 8.685 2.100 0.085 0.460 1.000 0.500 CB 1.621 7 residues pruned to eliminate duplicates 6 0.901 1.844 -0.224 0.289 0.800 0.600 CB 0.446 ? Z: 8 3.288 1.739 0.300 0.207 0.857 0.143 CB 0.907 Z: 16 8.273 1.736 0.591 0.440 0.800 0.467 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 7.113 1.782 0.710 0.207 0.875 0.250 O 1.335 6 residues pruned to eliminate duplicates Z: 6 4.614 1.740 0.440 0.307 0.800 0.400 N 1.276 Z: 7 13.885 2.085 0.478 0.655 1.000 0.667 CB 1.592 8 residues pruned to eliminate duplicates Z: 8 3.956 1.568 0.313 0.400 0.714 0.571 N 1.130 Z: 7 3.349 1.779 0.400 0.222 0.667 0.500 CB 1.141 Z: 6 4.465 1.594 0.366 0.530 1.000 0.600 CB 0.891 Z: 7 4.151 1.604 0.249 0.708 1.000 0.667 CB 0.700 Z: 6 4.210 1.457 0.180 0.730 1.000 0.800 CB 0.890 Z: 6 7.179 1.671 1.419 0.630 0.600 0.400 O 1.171 6 residues pruned to eliminate duplicates 9 1.953 1.281 0.496 0.287 0.750 0.625 CB 0.610 ? Z: 7 5.971 1.770 0.230 0.502 0.833 0.500 CB 1.341 Z: 7 3.771 1.319 0.506 0.359 0.833 0.333 CA 1.083 Z: 8 4.986 1.916 0.146 0.506 0.714 0.571 N 1.195 8 residues pruned to eliminate duplicates Z: 6 3.296 1.379 0.447 0.552 0.800 0.600 N 0.878 Z: 6 6.321 1.624 0.403 0.773 0.800 0.800 N 1.218 Z: 6 3.046 1.476 0.404 0.281 0.800 0.600 N 1.052 Z: 8 6.558 2.110 0.593 0.458 0.714 0.286 CB 1.077 8 residues pruned to eliminate duplicates Z: 6 5.609 1.585 0.169 0.588 1.000 0.800 N 1.244 5 residues pruned to eliminate duplicates Z: 6 4.250 1.798 0.391 0.397 0.800 0.400 N 1.059 Z: 8 3.716 1.649 0.627 0.289 0.571 0.429 CB 1.162 Z: 8 7.447 1.712 0.586 0.790 0.857 0.429 CB 0.938 8 residues pruned to eliminate duplicates Z: 7 5.997 1.862 0.519 0.305 0.667 0.500 C 1.614 Z: 6 6.157 1.553 0.226 0.720 1.000 0.800 N 1.186 Z: 7 5.859 1.696 0.170 0.416 1.000 0.833 CB 1.317 Z: 6 4.298 1.209 0.726 0.803 1.000 1.000 CB 0.707 Z: 7 8.172 2.128 0.105 0.452 1.000 0.333 CB 1.490 7 residues pruned to eliminate duplicates Z: 7 15.558 2.075 0.386 0.680 1.000 0.667 O 1.871 6 residues pruned to eliminate duplicates Z: 6 3.290 1.532 0.267 0.476 1.000 0.600 CB 0.776 Z: 6 2.851 1.329 0.214 0.475 0.800 0.600 CB 1.013 6 residues pruned to eliminate duplicates 7 1.628 1.446 -0.080 0.225 0.833 0.500 CB 0.826 ? Z: 6 9.175 1.741 0.551 0.815 1.000 0.600 O 1.155 Z: 9 11.224 1.702 0.457 0.815 0.875 0.625 N 1.390 Z: 6 2.515 1.834 0.173 0.100 0.600 0.400 CB 1.452 Z: 6 2.277 1.203 0.850 0.471 0.800 0.600 N 0.589 Z: 7 3.490 1.611 0.659 0.352 0.667 0.667 CB 0.939 Z: 6 4.178 1.772 0.383 0.415 0.800 0.600 CB 1.041 Z: 11 4.970 1.455 0.697 0.298 0.900 0.600 CB 0.887 Z: 6 3.387 1.274 0.881 0.284 0.800 0.600 N 1.008 Z: 7 5.145 1.414 0.566 0.688 0.833 0.667 N 0.958 7 residues pruned to eliminate duplicates Z: 7 3.162 1.601 0.305 0.424 0.667 0.333 N 1.002 Z: 7 8.049 1.985 0.245 0.497 1.000 0.167 CB 1.334 Z: 7 5.248 1.367 0.641 0.647 0.833 0.500 CB 0.999 7 residues pruned to eliminate duplicates Z: 8 3.194 1.649 0.426 0.269 0.857 0.429 CB 0.778 5 residues pruned to eliminate duplicates 6 1.536 1.148 0.234 0.290 1.000 0.400 CB 0.614 ? Z: 8 4.053 1.836 0.171 0.447 0.857 0.571 CB 0.878 6 1.540 1.153 0.849 0.463 0.800 0.400 CB 0.420 ? Z: 10 2.909 1.433 0.377 0.215 0.667 0.222 CB 1.030 Z: 7 3.342 1.783 0.557 0.197 0.833 0.333 CB 0.846 Z: 11 3.298 1.673 0.156 0.207 0.700 0.200 CB 1.089 Z: 6 3.799 1.482 0.420 0.437 0.800 0.600 O 1.078 Z: 6 2.497 1.428 0.744 0.246 0.600 0.400 CB 1.002 Z: 7 2.703 1.695 0.662 0.187 0.500 0.333 CB 1.140 6 1.335 1.048 0.804 0.327 0.800 0.400 C 0.477 ? 6 1.404 1.668 -0.051 0.515 0.800 0.600 CB 0.489 ? Z: 6 3.439 1.685 0.444 0.465 0.800 0.800 N 0.820 6 residues pruned to eliminate duplicates Z: 7 12.585 1.931 0.687 0.687 1.000 0.667 N 1.329 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 9.501 1.894 0.385 0.406 0.846 0.385 CB 1.311 14 residues pruned to eliminate duplicates Z: 7 4.596 1.827 0.541 0.315 0.667 0.167 CB 1.227 7 residues pruned to eliminate duplicates Z: 7 13.889 2.357 0.360 0.533 1.000 0.667 CB 1.712 8 residues pruned to eliminate duplicates Z: 6 8.292 1.774 0.670 0.550 1.000 0.200 CB 1.192 Z: 6 4.570 1.764 0.292 0.528 0.800 0.400 CB 1.090 6 residues pruned to eliminate duplicates Z: 7 5.544 1.663 0.395 0.529 1.000 0.500 O 0.948 7 residues pruned to eliminate duplicates Z: 10 6.023 1.803 0.265 0.395 0.667 0.333 N 1.476 10 residues pruned to eliminate duplicates Z: 6 5.112 2.128 -0.032 0.494 0.800 0.400 CB 1.396 6 residues pruned to eliminate duplicates Z: 7 5.698 2.050 0.321 0.396 0.833 0.500 CB 1.151 7 residues pruned to eliminate duplicates Z: 7 7.900 2.079 0.086 0.420 1.000 0.500 CB 1.552 7 residues pruned to eliminate duplicates Z: 7 7.779 2.113 -0.013 0.460 1.000 0.667 CB 1.586 7 residues pruned to eliminate duplicates Z: 7 2.153 1.732 0.400 0.289 1.000 0.500 CB 0.460 Z: 6 2.422 2.213 0.317 0.206 0.600 0.400 CB 0.877 Z: 6 5.820 1.688 0.197 0.820 0.800 0.800 O 1.219 6 residues pruned to eliminate duplicates Z: 6 3.277 1.446 0.208 0.457 0.800 0.400 C 1.096 Z: 7 7.641 1.380 0.644 0.782 1.000 0.667 O 1.072 11 residues pruned to eliminate duplicates Z: 7 5.426 1.803 0.544 0.282 0.833 0.333 CB 1.221 6 1.646 1.605 0.019 0.469 0.800 0.800 CB 0.580 ? Z: 6 3.042 1.672 0.410 0.507 1.000 0.400 CB 0.573 6 residues pruned to eliminate duplicates Z: 6 3.814 1.604 0.878 0.376 1.000 0.400 CB 0.646 6 residues pruned to eliminate duplicates Z: 9 4.390 1.279 0.452 0.526 0.875 0.625 O 0.931 7 residues pruned to eliminate duplicates Z: 6 2.576 1.303 0.632 0.607 0.800 0.400 O 0.612 6 residues pruned to eliminate duplicates Z: 7 11.313 1.773 0.783 0.679 1.000 0.667 CA 1.238 4 residues pruned to eliminate duplicates Z: 6 8.385 1.680 0.907 0.627 1.000 0.600 CA 1.039 6 residues pruned to eliminate duplicates Z: 6 8.019 1.520 0.568 0.750 1.000 0.800 N 1.204 6 residues pruned to eliminate duplicates Z: 12 10.794 1.887 0.475 0.479 0.818 0.545 CB 1.460 12 residues pruned to eliminate duplicates Z: 7 3.428 1.754 0.620 0.252 0.500 0.167 C 1.310 5 residues pruned to eliminate duplicates Z: 8 9.155 1.812 0.375 0.739 0.857 0.429 N 1.307 9 residues pruned to eliminate duplicates Z: 8 11.085 1.885 0.421 0.768 1.000 0.429 N 1.234 8 residues pruned to eliminate duplicates Z: 7 11.346 1.925 0.923 0.485 0.833 0.333 N 1.524 7 residues pruned to eliminate duplicates Z: 9 7.889 1.710 0.558 0.453 0.750 0.250 N 1.466 16 residues pruned to eliminate duplicates Z: 8 4.980 1.823 0.387 0.452 0.714 0.429 N 1.095 8 residues pruned to eliminate duplicates Z: 9 9.574 1.727 0.675 0.568 0.875 0.500 N 1.252 9 residues pruned to eliminate duplicates Z: 12 6.557 1.739 0.435 0.276 0.818 0.455 CB 1.248 7 residues pruned to eliminate duplicates Z: 8 7.928 1.726 0.522 0.693 1.000 0.714 CB 0.956 7 residues pruned to eliminate duplicates Z: 6 5.920 1.799 0.361 0.651 0.800 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 9 5.783 1.667 0.475 0.323 1.000 0.625 CB 1.011 9 residues pruned to eliminate duplicates Z: 7 5.418 1.822 0.590 0.138 1.000 0.500 N 1.198 Z: 8 3.032 1.652 0.378 0.222 0.714 0.429 N 0.976 6 residues pruned to eliminate duplicates Z: 8 9.377 1.833 0.556 0.593 0.857 0.429 N 1.326 14 residues pruned to eliminate duplicates Z: 6 7.981 1.886 0.392 0.746 0.800 0.800 CA 1.363 6 residues pruned to eliminate duplicates Z: 13 7.720 1.807 0.539 0.412 0.833 0.167 N 1.054 9 residues pruned to eliminate duplicates Z: 10 10.041 2.007 0.297 0.604 0.778 0.444 N 1.497 10 residues pruned to eliminate duplicates Z: 8 6.228 2.012 0.213 0.564 0.714 0.286 CA 1.269 8 residues pruned to eliminate duplicates Z: 9 6.691 2.146 0.449 0.352 0.625 0.375 CA 1.428 8 residues pruned to eliminate duplicates Z: 11 13.833 1.817 0.439 0.734 0.900 0.600 CB 1.506 11 residues pruned to eliminate duplicates Z: 6 9.241 2.182 0.517 0.675 0.800 0.800 CB 1.328 6 residues pruned to eliminate duplicates Z: 6 6.175 1.713 1.387 0.528 0.800 0.400 N 0.821 6 residues pruned to eliminate duplicates Z: 9 4.936 1.936 -0.233 0.318 1.000 0.375 CB 1.437 14 residues pruned to eliminate duplicates Z: 6 5.692 2.169 0.016 0.430 1.000 0.600 N 1.243 6 residues pruned to eliminate duplicates Z: 9 5.439 1.834 0.106 0.551 0.875 0.625 CB 1.031 6 residues pruned to eliminate duplicates Z: 8 5.275 1.638 0.333 0.798 1.000 0.571 CB 0.704 13 residues pruned to eliminate duplicates Z: 6 6.156 1.616 0.397 0.860 1.000 0.600 CB 0.896 6 residues pruned to eliminate duplicates Z: 8 3.224 1.593 0.248 0.732 1.000 0.571 CB 0.498 8 residues pruned to eliminate duplicates Z: 6 5.617 1.722 0.330 0.854 1.000 0.800 CB 0.810 6 residues pruned to eliminate duplicates Z: 13 6.828 1.743 0.131 0.492 0.833 0.500 CB 1.210 8 residues pruned to eliminate duplicates Z: 7 5.518 1.714 0.406 0.865 1.000 0.833 CB 0.685 7 residues pruned to eliminate duplicates Z: 6 9.978 1.993 0.643 0.792 1.000 0.800 CB 1.054 Z: 6 12.773 2.018 0.519 0.858 1.000 0.600 CB 1.373 12 residues pruned to eliminate duplicates Z: 7 13.019 1.814 0.555 0.822 1.000 0.667 CB 1.426 6 residues pruned to eliminate duplicates Z: 7 8.685 1.871 0.660 0.814 0.833 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 13 7.635 1.967 0.287 0.501 0.750 0.500 CB 1.160 13 residues pruned to eliminate duplicates Z: 13 7.728 1.967 0.078 0.443 0.833 0.417 N 1.339 13 residues pruned to eliminate duplicates Z: 12 9.301 2.105 0.118 0.606 0.909 0.727 CB 1.185 15 residues pruned to eliminate duplicates Z: 13 8.564 1.902 0.323 0.586 0.833 0.500 CB 1.085 13 residues pruned to eliminate duplicates Z: 10 7.877 2.121 -0.104 0.589 0.889 0.556 CB 1.427 10 residues pruned to eliminate duplicates Z: 12 9.745 2.079 0.159 0.563 1.000 0.636 CB 1.146 12 residues pruned to eliminate duplicates Z: 8 9.571 2.083 0.244 0.698 0.714 0.571 CA 1.632 8 residues pruned to eliminate duplicates Z: 17 13.146 1.951 0.345 0.580 0.875 0.625 CB 1.325 17 residues pruned to eliminate duplicates Z: 18 12.448 1.977 0.183 0.542 1.000 0.588 CB 1.239 16 residues pruned to eliminate duplicates Z: 11 24.131 2.200 0.507 0.873 1.000 0.700 CB 1.677 18 residues pruned to eliminate duplicates Z: 12 17.030 2.018 0.556 0.799 0.909 0.727 CB 1.385 12 residues pruned to eliminate duplicates Z: 17 16.558 1.985 0.403 0.568 1.000 0.500 CB 1.392 12 residues pruned to eliminate duplicates Z: 11 20.187 2.135 0.771 0.782 0.900 0.600 CB 1.463 11 residues pruned to eliminate duplicates Z: 7 2.823 1.539 0.098 0.405 0.667 0.167 CB 1.130 Z: 10 8.317 1.888 0.261 0.562 0.778 0.556 CB 1.410 5 residues pruned to eliminate duplicates Z: 7 10.541 1.687 0.829 0.795 1.000 0.333 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 8.464 1.698 0.269 0.809 1.000 0.429 CB 1.135 8 residues pruned to eliminate duplicates Z: 12 10.242 1.844 0.431 0.435 0.909 0.455 CB 1.377 13 residues pruned to eliminate duplicates Z: 7 7.575 1.825 0.221 0.570 1.000 0.333 CB 1.297 7 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 6 E: 7 F: 6 G: 9 H: 6 I: 8 J: 7 K: 8 L: 13 M: 8 N: 7 O: 15 P: 13 Q: 7 R: 16 S: 11 CC for partial structure against native data = 10.30 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.502, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.582, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.688 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.704 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, 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 556 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.310 1.911 -0.085 0.611 0.857 0.714 CA 1.432 B: 7 4.330 1.729 0.416 0.589 0.667 0.667 CB 0.995 C: 9 2.589 1.761 0.761 0.196 0.625 0.500 CB 0.678 D: 7 10.274 2.060 0.372 0.764 0.833 0.500 CB 1.409 8 residues pruned to eliminate duplicates E: 6 7.045 1.990 0.585 0.661 0.600 0.400 O 1.434 F: 7 8.731 1.969 0.131 0.718 0.833 0.500 N 1.577 G: 8 9.712 2.012 0.433 0.634 1.000 0.571 N 1.123 H: 8 13.709 2.088 0.387 0.749 0.857 0.571 N 1.671 6 residues pruned to eliminate duplicates I: 12 13.821 1.909 0.527 0.737 0.818 0.727 N 1.412 8 residues pruned to eliminate duplicates J: 9 8.658 2.000 0.139 0.490 1.000 0.500 CB 1.357 K: 6 4.437 1.751 0.003 0.663 0.800 0.800 CB 1.215 L: 9 5.119 1.656 0.139 0.352 0.875 0.500 CB 1.286 M: 7 8.933 1.956 0.804 0.514 0.667 0.500 N 1.530 7 residues pruned to eliminate duplicates N: 10 3.394 1.954 -0.105 0.426 0.667 0.444 CB 1.047 O: 11 5.896 1.806 0.133 0.406 0.900 0.700 CB 1.117 10 residues pruned to eliminate duplicates P: 9 3.144 1.874 -0.248 0.375 0.750 0.375 CB 1.201 9 residues pruned to eliminate duplicates Q: 7 7.919 1.888 0.137 0.695 1.000 0.667 N 1.260 R: 7 7.528 1.931 0.247 0.544 0.833 0.667 CB 1.467 S: 8 9.065 1.839 0.566 0.748 0.857 0.429 CB 1.112 T: 7 9.778 1.799 0.635 0.624 0.833 0.500 CB 1.450 11 residues pruned to eliminate duplicates U: 9 6.525 1.953 -0.041 0.482 1.000 0.250 CB 1.255 9 residues pruned to eliminate duplicates V: 9 4.465 1.492 0.162 0.379 0.875 0.625 O 1.184 9 residues pruned to eliminate duplicates W: 7 9.441 2.053 0.380 0.750 0.667 0.667 CB 1.633 7 residues pruned to eliminate duplicates X: 7 10.328 2.073 0.564 0.834 0.833 0.667 CB 1.171 6 residues pruned to eliminate duplicates Y: 6 4.460 1.951 0.195 0.559 0.600 0.400 N 1.346 Z: 6 3.199 1.630 0.093 0.472 0.800 0.400 CB 1.032 Z: 10 7.180 1.939 0.146 0.391 0.889 0.556 CB 1.360 7 residues pruned to eliminate duplicates Z: 6 11.654 2.017 0.325 0.827 1.000 0.800 CB 1.470 Z: 8 7.842 2.033 0.388 0.566 0.857 0.571 CB 1.150 6 1.115 1.539 0.004 0.311 0.600 0.400 N 0.664 ? Z: 8 2.245 1.666 0.102 0.376 0.857 0.571 CB 0.616 Z: 8 2.087 1.640 -0.002 0.315 0.571 0.571 N 1.035 Z: 9 3.515 2.004 -0.347 0.316 0.875 0.375 CB 1.331 Z: 8 7.560 1.954 0.027 0.593 1.000 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 6 2.188 1.169 0.433 0.585 0.800 0.400 C 0.673 Z: 8 7.686 1.807 0.131 0.819 1.000 1.000 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 6.111 1.933 0.178 0.541 0.833 0.500 N 1.262 Z: 7 11.265 1.943 0.459 0.800 0.833 0.833 CB 1.497 6 residues pruned to eliminate duplicates Z: 9 3.229 1.667 0.022 0.258 0.625 0.375 O 1.415 Z: 17 8.023 1.789 0.383 0.405 0.875 0.562 CB 1.023 7 residues pruned to eliminate duplicates Z: 6 6.290 1.750 0.231 0.814 1.000 0.600 N 0.994 Z: 8 6.435 1.577 0.189 0.676 1.000 0.571 CB 1.103 Z: 6 2.545 1.664 -0.148 0.699 0.800 0.800 CB 0.838 Z: 13 11.354 1.736 0.187 0.687 0.917 0.583 CB 1.462 13 residues pruned to eliminate duplicates Z: 7 5.349 1.785 0.022 0.681 1.000 0.500 CB 1.014 6 residues pruned to eliminate duplicates Z: 8 7.539 1.919 0.288 0.467 0.857 0.571 N 1.390 Z: 7 5.794 1.715 -0.016 0.719 1.000 0.500 CB 1.150 6 residues pruned to eliminate duplicates Z: 9 11.210 2.028 -0.055 0.845 1.000 0.875 N 1.537 7 residues pruned to eliminate duplicates Z: 15 7.926 1.779 0.402 0.262 0.786 0.357 CB 1.420 15 residues pruned to eliminate duplicates Z: 7 8.979 2.032 0.441 0.675 1.000 0.500 CB 1.066 8 residues pruned to eliminate duplicates Z: 8 4.341 1.610 0.605 0.381 0.714 0.571 CB 1.008 Z: 7 3.062 1.646 0.344 0.382 0.500 0.333 CB 1.281 Z: 7 4.203 1.902 0.105 0.604 1.000 0.833 N 0.739 6 residues pruned to eliminate duplicates Z: 7 5.558 1.575 0.379 0.322 1.000 0.667 N 1.272 Z: 10 7.383 1.834 0.032 0.865 1.000 0.444 CB 0.952 7 residues pruned to eliminate duplicates Z: 10 5.091 1.615 0.101 0.528 1.000 0.556 CB 0.928 Z: 9 5.051 1.632 0.315 0.603 0.875 0.625 CB 0.863 9 residues pruned to eliminate duplicates Z: 7 7.084 1.843 0.273 0.598 0.833 0.500 O 1.348 7 residues pruned to eliminate duplicates Z: 6 2.563 1.825 0.112 0.423 0.800 0.600 CB 0.765 Z: 6 7.495 1.803 0.150 0.700 1.000 0.800 CB 1.347 Z: 9 7.516 1.968 0.193 0.467 0.875 0.375 CB 1.338 9 residues pruned to eliminate duplicates Z: 7 3.466 1.575 0.204 0.342 0.833 0.333 N 1.063 Z: 7 9.725 1.804 0.991 0.658 0.667 0.167 N 1.431 6 residues pruned to eliminate duplicates Z: 6 4.930 1.391 0.667 0.625 0.800 0.600 O 1.057 Z: 6 3.665 1.959 -0.049 0.416 0.800 0.400 N 1.200 Z: 7 9.854 1.978 0.652 0.461 0.833 0.667 CB 1.537 7 residues pruned to eliminate duplicates Z: 9 6.629 1.865 0.341 0.330 0.875 0.500 CB 1.290 6 residues pruned to eliminate duplicates 6 1.815 1.327 1.351 0.435 0.600 0.400 N 0.464 ? Z: 9 2.532 1.501 0.483 0.211 0.625 0.625 CB 0.905 Z: 8 4.015 1.785 0.153 0.712 0.714 0.714 CB 0.852 Z: 6 5.714 1.599 0.449 0.830 0.800 0.800 O 1.037 Z: 6 5.186 1.314 1.150 0.778 0.800 0.600 CB 0.804 Z: 8 3.766 1.562 0.442 0.370 0.714 0.429 N 1.016 Z: 13 7.172 1.844 0.082 0.419 0.917 0.500 CB 1.232 14 residues pruned to eliminate duplicates Z: 6 2.695 1.500 0.704 0.298 0.800 0.200 N 0.739 Z: 7 3.347 1.671 0.773 0.243 0.667 0.667 CB 0.932 Z: 8 3.965 1.687 0.214 0.288 0.714 0.571 CB 1.300 7 residues pruned to eliminate duplicates Z: 6 2.812 1.411 0.679 0.588 0.800 0.600 CB 0.610 6 1.720 1.622 0.294 0.467 0.600 0.400 N 0.632 ? Z: 15 9.605 1.853 0.190 0.605 0.929 0.429 CB 1.135 9 residues pruned to eliminate duplicates Z: 7 2.892 1.366 0.636 0.319 0.667 0.667 CB 0.967 Z: 10 4.634 1.806 0.050 0.356 0.889 0.556 CB 1.071 Z: 7 4.609 1.640 0.483 0.697 1.000 0.833 CB 0.646 Z: 10 8.196 1.677 0.330 0.413 1.000 0.556 N 1.342 Z: 8 7.910 1.777 0.365 0.529 0.857 0.286 CB 1.397 8 residues pruned to eliminate duplicates Z: 14 6.118 1.986 0.220 0.261 0.769 0.308 CB 1.196 14 residues pruned to eliminate duplicates Z: 6 6.538 1.874 -0.004 0.531 1.000 0.800 O 1.520 4 residues pruned to eliminate duplicates Z: 7 7.118 1.933 0.256 0.503 0.833 0.667 CB 1.431 7 residues pruned to eliminate duplicates Z: 12 3.929 1.510 0.372 0.325 0.727 0.273 CB 0.953 6 0.979 1.275 0.260 0.279 0.600 0.200 CB 0.584 ? Z: 6 5.280 1.570 0.341 0.838 1.000 0.600 CB 0.838 Z: 12 4.096 1.423 0.692 0.315 0.909 0.273 CB 0.693 Z: 10 5.282 1.441 0.226 0.645 1.000 0.556 CB 0.870 Z: 10 4.883 1.418 0.863 0.335 0.667 0.333 N 1.107 Z: 7 2.764 1.793 0.525 0.356 0.667 0.500 CB 0.723 7 residues pruned to eliminate duplicates Z: 8 4.710 1.862 0.257 0.405 0.714 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 2.866 1.176 0.305 0.410 1.000 0.714 N 0.776 Z: 12 12.093 1.972 0.351 0.517 1.000 0.636 CB 1.346 13 residues pruned to eliminate duplicates Z: 9 4.188 1.925 0.042 0.488 0.625 0.125 CB 1.195 Z: 7 2.390 1.233 0.512 0.421 0.667 0.500 CB 0.852 Z: 12 6.732 1.655 0.205 0.459 0.909 0.182 CB 1.168 Z: 11 7.751 1.607 0.484 0.549 0.800 0.700 N 1.224 10 residues pruned to eliminate duplicates Z: 7 2.538 1.366 0.302 0.378 0.833 0.667 CB 0.796 Z: 7 2.625 1.693 0.326 0.293 0.833 0.500 N 0.722 Z: 11 4.608 1.671 0.472 0.393 0.900 0.500 CB 0.737 Z: 6 3.116 1.233 0.499 0.614 1.000 0.600 CB 0.677 Z: 7 8.382 2.062 0.143 0.699 1.000 0.667 CA 1.210 7 residues pruned to eliminate duplicates Z: 6 2.030 1.101 0.162 0.526 0.800 0.800 C 0.864 Z: 9 5.412 2.031 -0.080 0.361 0.875 0.500 CB 1.361 14 residues pruned to eliminate duplicates 6 1.354 1.183 0.080 0.422 0.600 0.400 CB 0.857 ? Z: 6 2.531 1.430 0.551 0.320 0.800 0.400 CB 0.778 Z: 6 2.053 1.117 0.653 0.254 0.800 0.200 CA 0.824 Z: 8 4.138 1.735 0.193 0.522 0.857 0.714 N 0.862 6 residues pruned to eliminate duplicates Z: 7 3.112 1.832 0.063 0.383 0.833 0.333 CB 0.887 Z: 8 4.241 1.630 0.384 0.250 0.857 0.286 CB 1.105 8 residues pruned to eliminate duplicates Z: 6 3.110 1.418 0.620 0.308 1.000 0.400 N 0.749 Z: 6 3.078 1.686 0.137 0.461 0.800 0.400 N 0.934 Z: 6 4.828 1.500 0.002 0.802 1.000 1.000 N 1.103 Z: 10 6.187 1.869 0.213 0.426 1.000 0.333 CB 0.982 10 residues pruned to eliminate duplicates Z: 10 5.297 1.712 0.334 0.458 0.667 0.556 CB 1.211 Z: 10 7.746 1.861 0.364 0.301 0.889 0.444 N 1.430 12 residues pruned to eliminate duplicates Z: 7 2.944 1.831 0.249 0.352 0.667 0.167 CB 0.925 Z: 9 4.322 1.633 0.351 0.434 0.625 0.500 CB 1.188 Z: 8 4.258 1.831 0.180 0.231 0.714 0.286 CB 1.427 8 residues pruned to eliminate duplicates Z: 7 3.609 1.415 1.055 0.326 0.667 0.667 CB 0.920 6 1.001 1.623 -0.350 0.291 0.800 0.600 CB 0.671 ? Z: 8 2.148 1.331 0.732 0.334 0.571 0.286 CB 0.739 Z: 7 5.154 1.738 0.256 0.469 0.833 0.667 CB 1.194 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 9.126 2.127 0.124 0.498 1.000 0.286 CB 1.447 10 residues pruned to eliminate duplicates Z: 6 3.969 1.572 0.514 0.331 0.800 0.400 O 1.122 Z: 7 3.655 1.357 0.596 0.491 1.000 0.500 N 0.695 7 residues pruned to eliminate duplicates Z: 6 9.836 2.136 0.610 0.316 1.000 0.200 CB 1.567 Z: 9 11.078 1.936 0.317 0.606 1.000 0.500 CB 1.389 16 residues pruned to eliminate duplicates Z: 6 5.413 1.543 0.465 0.463 1.000 1.000 O 1.112 6 residues pruned to eliminate duplicates Z: 11 7.172 1.853 0.155 0.460 0.800 0.400 N 1.380 11 residues pruned to eliminate duplicates Z: 6 8.314 2.043 0.142 0.592 1.000 0.800 CB 1.459 6 residues pruned to eliminate duplicates Z: 7 10.623 1.818 0.510 0.592 1.000 0.500 O 1.447 13 residues pruned to eliminate duplicates Z: 7 5.492 1.682 0.651 0.488 0.667 0.167 N 1.226 7 residues pruned to eliminate duplicates Z: 8 6.851 1.833 0.346 0.429 0.857 0.286 CB 1.318 8 residues pruned to eliminate duplicates Z: 8 6.999 1.894 0.186 0.625 0.857 0.429 CB 1.221 8 residues pruned to eliminate duplicates Z: 8 8.629 1.851 0.533 0.613 0.857 0.571 N 1.205 8 residues pruned to eliminate duplicates Z: 6 7.442 1.850 0.569 0.652 0.800 0.800 N 1.244 5 residues pruned to eliminate duplicates Z: 7 12.423 1.823 0.876 0.820 1.000 0.833 N 1.123 7 residues pruned to eliminate duplicates Z: 7 14.499 1.882 0.809 0.796 1.000 0.667 N 1.342 7 residues pruned to eliminate duplicates Z: 9 6.374 1.611 0.584 0.549 0.750 0.500 CB 1.123 Z: 6 7.979 1.817 0.780 0.485 1.000 0.800 CB 1.120 6 residues pruned to eliminate duplicates Z: 9 4.612 1.674 0.767 0.273 0.750 0.125 CB 0.950 9 residues pruned to eliminate duplicates Z: 6 4.282 1.397 0.364 0.593 1.000 0.400 O 0.920 6 residues pruned to eliminate duplicates Z: 8 8.592 1.778 0.650 0.383 1.000 0.429 CB 1.254 9 residues pruned to eliminate duplicates Z: 9 9.526 1.661 0.754 0.532 0.875 0.500 CA 1.280 9 residues pruned to eliminate duplicates Z: 13 14.097 2.065 0.557 0.438 0.917 0.250 CB 1.472 13 residues pruned to eliminate duplicates Z: 7 10.484 1.730 0.440 0.681 1.000 0.167 N 1.455 7 residues pruned to eliminate duplicates Z: 12 14.553 2.006 0.522 0.571 0.909 0.545 CB 1.476 11 residues pruned to eliminate duplicates Z: 6 11.089 1.854 0.716 0.602 1.000 0.400 N 1.414 6 residues pruned to eliminate duplicates Z: 12 5.138 1.993 0.399 0.300 0.455 0.182 CB 1.528 12 residues pruned to eliminate duplicates Z: 8 5.265 1.803 0.436 0.250 0.857 0.429 CB 1.196 6 residues pruned to eliminate duplicates Z: 10 12.664 1.844 0.442 0.682 0.889 0.333 N 1.510 8 residues pruned to eliminate duplicates Z: 9 15.904 1.949 0.555 0.690 1.000 0.500 N 1.559 8 residues pruned to eliminate duplicates Z: 8 14.758 2.045 0.603 0.754 0.857 0.429 N 1.582 8 residues pruned to eliminate duplicates Z: 8 9.494 2.042 0.522 0.654 0.857 0.571 N 1.168 8 residues pruned to eliminate duplicates Z: 10 6.804 1.919 0.124 0.487 0.778 0.556 N 1.370 10 residues pruned to eliminate duplicates Z: 9 4.943 1.718 0.537 0.190 1.000 0.625 CB 0.960 Z: 6 7.074 1.556 0.642 0.578 1.000 0.400 O 1.148 6 residues pruned to eliminate duplicates Z: 8 7.563 1.655 0.457 0.402 1.000 0.571 N 1.315 12 residues pruned to eliminate duplicates Z: 8 6.685 1.514 0.614 0.417 1.000 0.571 O 1.127 11 residues pruned to eliminate duplicates Z: 8 5.868 1.853 0.772 0.445 0.714 0.429 N 1.001 8 residues pruned to eliminate duplicates Z: 18 18.252 1.945 0.602 0.510 0.882 0.412 CB 1.594 13 residues pruned to eliminate duplicates Z: 11 11.401 1.793 0.503 0.685 1.000 0.400 CB 1.129 11 residues pruned to eliminate duplicates Z: 14 9.704 1.987 0.582 0.365 0.692 0.231 N 1.430 14 residues pruned to eliminate duplicates Z: 13 12.146 2.161 0.563 0.408 0.833 0.417 N 1.373 13 residues pruned to eliminate duplicates Z: 13 12.626 1.935 0.372 0.500 0.917 0.417 CA 1.498 13 residues pruned to eliminate duplicates Z: 6 12.225 2.046 0.459 0.791 1.000 0.800 CA 1.419 6 residues pruned to eliminate duplicates Z: 8 17.104 2.080 0.600 0.696 1.000 0.571 CA 1.624 8 residues pruned to eliminate duplicates Z: 11 9.178 1.782 0.753 0.481 0.900 0.500 N 1.052 11 residues pruned to eliminate duplicates Z: 6 3.137 1.610 -0.115 0.662 0.800 0.800 N 1.059 6 residues pruned to eliminate duplicates Z: 11 5.486 2.031 -0.089 0.332 0.800 0.500 N 1.407 17 residues pruned to eliminate duplicates Z: 7 7.079 2.069 0.312 0.519 0.833 0.667 N 1.253 7 residues pruned to eliminate duplicates Z: 6 3.515 2.039 0.075 0.499 0.800 0.600 N 0.897 6 residues pruned to eliminate duplicates Z: 7 6.494 2.287 -0.107 0.527 0.833 0.667 N 1.518 7 residues pruned to eliminate duplicates Z: 9 7.029 1.740 0.554 0.418 1.000 0.375 N 1.002 9 residues pruned to eliminate duplicates Z: 10 6.898 1.846 0.170 0.665 0.889 0.778 N 1.029 10 residues pruned to eliminate duplicates Z: 17 8.457 1.739 0.259 0.462 0.875 0.500 CB 1.147 17 residues pruned to eliminate duplicates Z: 7 5.173 1.883 0.415 0.671 0.833 0.667 N 0.812 7 residues pruned to eliminate duplicates Z: 10 10.096 1.948 0.400 0.577 0.889 0.444 CB 1.290 10 residues pruned to eliminate duplicates Z: 7 11.495 2.225 0.058 0.887 1.000 1.000 CB 1.438 7 residues pruned to eliminate duplicates Z: 9 17.098 2.082 0.579 0.687 1.000 0.875 CB 1.549 9 residues pruned to eliminate duplicates Z: 8 13.859 2.098 0.211 0.838 1.000 0.714 CB 1.541 9 residues pruned to eliminate duplicates Z: 8 12.253 2.102 0.453 0.698 0.857 0.429 CB 1.477 15 residues pruned to eliminate duplicates Z: 11 15.212 2.103 0.199 0.653 1.000 0.500 N 1.655 11 residues pruned to eliminate duplicates Z: 9 12.682 2.015 0.272 0.554 1.000 0.625 N 1.660 9 residues pruned to eliminate duplicates Z: 16 13.286 2.101 0.242 0.529 0.933 0.333 CB 1.369 16 residues pruned to eliminate duplicates Z: 16 13.881 2.098 0.275 0.521 0.867 0.600 CB 1.515 16 residues pruned to eliminate duplicates Z: 15 15.675 2.143 0.286 0.534 0.929 0.571 N 1.583 15 residues pruned to eliminate duplicates Z: 15 10.871 1.974 0.074 0.532 0.929 0.571 N 1.430 15 residues pruned to eliminate duplicates Z: 16 16.046 2.073 0.456 0.603 0.933 0.600 CB 1.333 14 residues pruned to eliminate duplicates Z: 11 17.398 2.091 0.373 0.863 0.900 0.800 CB 1.563 11 residues pruned to eliminate duplicates Z: 18 16.349 1.998 0.404 0.549 0.941 0.588 CB 1.432 19 residues pruned to eliminate duplicates Z: 10 16.446 2.142 0.339 0.857 0.889 0.667 CB 1.584 10 residues pruned to eliminate duplicates Z: 12 11.436 1.960 0.331 0.450 1.000 0.273 CB 1.391 23 residues pruned to eliminate duplicates Z: 11 12.159 2.057 0.584 0.517 0.900 0.500 CB 1.289 11 residues pruned to eliminate duplicates Z: 12 13.540 1.783 0.673 0.541 1.000 0.455 N 1.315 11 residues pruned to eliminate duplicates Z: 9 15.569 1.825 0.609 0.710 1.000 0.375 O 1.550 9 residues pruned to eliminate duplicates Z: 8 16.196 1.989 0.612 0.723 1.000 0.571 CB 1.561 8 residues pruned to eliminate duplicates Z: 7 18.350 2.095 0.724 0.809 1.000 0.833 CB 1.585 8 residues pruned to eliminate duplicates Z: 8 15.548 1.973 0.669 0.729 1.000 0.429 CB 1.452 8 residues pruned to eliminate duplicates Z: 10 10.199 1.817 0.683 0.545 0.889 0.556 CB 1.197 10 residues pruned to eliminate duplicates 209 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 11 D: 10 E: 8 F: 7 G: 10 H: 6 I: 8 J: 8 K: 9 L: 8 M: 15 N: 11 O: 8 P: 18 Q: 12 R: 16 S: 17 T: 11 CC for partial structure against native data = 11.71 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.483, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.561, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.589, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.721 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 573 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.261 2.071 0.570 0.768 0.857 0.571 O 1.633 B: 7 11.991 2.067 0.341 0.811 1.000 0.500 N 1.347 C: 8 11.354 2.034 0.327 0.719 0.857 0.286 CB 1.521 6 residues pruned to eliminate duplicates D: 15 15.074 2.151 0.276 0.477 0.857 0.500 CB 1.754 E: 10 13.842 2.085 0.366 0.738 0.778 0.556 N 1.682 F: 8 10.968 2.002 0.308 0.792 0.857 0.429 CB 1.429 G: 7 4.424 1.906 -0.206 0.654 1.000 0.667 CB 1.035 H: 7 5.929 2.121 -0.011 0.567 1.000 0.333 CB 1.082 I: 14 7.862 1.949 0.225 0.409 0.769 0.462 CB 1.306 14 residues pruned to eliminate duplicates J: 9 9.219 1.829 0.190 0.891 1.000 0.750 CB 1.077 K: 7 7.306 2.061 0.066 0.738 0.833 0.833 CB 1.315 7 residues pruned to eliminate duplicates L: 11 6.224 1.968 -0.135 0.576 0.800 0.400 CB 1.343 11 residues pruned to eliminate duplicates M: 7 19.151 2.018 1.084 0.756 1.000 0.500 CB 1.480 N: 7 8.225 2.062 0.434 0.705 0.667 0.500 CB 1.414 7 residues pruned to eliminate duplicates O: 8 2.850 1.804 0.073 0.410 0.714 0.286 CB 0.856 P: 9 7.293 1.996 0.194 0.413 1.000 0.250 CB 1.185 7 residues pruned to eliminate duplicates Q: 8 15.299 2.150 0.127 0.850 1.000 0.857 O 1.767 8 residues pruned to eliminate duplicates R: 11 3.805 1.876 -0.045 0.380 0.700 0.300 CB 1.091 S: 9 8.896 2.016 0.340 0.506 0.750 0.625 CB 1.542 T: 8 9.958 1.929 0.529 0.760 0.857 0.714 CB 1.181 10 residues pruned to eliminate duplicates U: 6 6.689 1.963 -0.135 0.658 1.000 0.800 CB 1.521 V: 10 8.056 2.053 0.438 0.559 0.778 0.556 N 1.105 10 residues pruned to eliminate duplicates W: 8 7.385 1.897 0.166 0.799 1.000 0.857 CB 0.972 X: 6 8.973 2.062 0.273 0.676 0.800 0.800 N 1.626 Y: 7 7.251 1.868 0.615 0.772 0.667 0.500 N 1.157 Z: 9 13.866 2.105 0.212 0.789 0.875 0.500 CB 1.704 8 residues pruned to eliminate duplicates Z: 7 7.817 2.131 0.414 0.557 0.833 0.667 CB 1.202 Z: 8 6.442 1.702 0.499 0.726 1.000 0.286 CB 0.778 7 residues pruned to eliminate duplicates Z: 9 8.181 1.771 0.369 0.847 0.750 0.500 CB 1.181 6 residues pruned to eliminate duplicates Z: 11 3.629 1.400 0.374 0.286 0.800 0.300 N 0.949 Z: 9 3.268 1.883 0.452 0.651 0.625 0.125 CB 0.587 Z: 9 6.731 1.599 0.134 0.503 1.000 0.375 CB 1.308 Z: 6 3.593 1.693 0.728 0.283 0.800 0.600 CB 0.876 Z: 6 3.976 1.960 0.576 0.692 0.600 0.600 CB 0.805 6 residues pruned to eliminate duplicates 6 1.892 1.514 0.194 0.274 0.600 0.600 CB 1.008 ? Z: 7 3.040 1.606 0.286 0.466 0.833 0.500 CB 0.746 Z: 7 3.884 1.336 0.686 0.339 0.833 0.333 CB 1.007 Z: 11 5.161 1.793 0.132 0.382 1.000 0.200 CB 0.912 11 residues pruned to eliminate duplicates Z: 7 11.822 2.044 0.282 0.635 1.000 0.667 N 1.623 9 residues pruned to eliminate duplicates Z: 9 7.071 1.887 0.382 0.488 0.875 0.500 N 1.108 Z: 9 5.389 1.741 -0.097 0.509 0.875 0.375 CB 1.373 Z: 8 11.100 1.912 0.444 0.854 0.857 0.714 CB 1.309 8 residues pruned to eliminate duplicates Z: 7 4.284 1.659 0.744 0.336 0.667 0.333 CB 1.084 Z: 6 4.060 1.513 -0.092 0.620 1.000 0.600 N 1.179 6 residues pruned to eliminate duplicates Z: 8 8.510 1.853 0.151 0.548 1.000 0.571 CB 1.440 9 residues pruned to eliminate duplicates Z: 6 4.920 1.758 0.484 0.285 0.800 0.600 CB 1.343 Z: 8 9.008 1.688 0.612 0.866 1.000 0.571 CB 0.916 8 residues pruned to eliminate duplicates Z: 9 8.143 1.856 0.144 0.442 1.000 0.500 O 1.441 6 residues pruned to eliminate duplicates Z: 10 4.148 1.483 0.309 0.387 0.778 0.333 N 1.032 9 residues pruned to eliminate duplicates Z: 7 5.905 1.871 0.310 0.541 0.667 0.500 C 1.417 7 residues pruned to eliminate duplicates Z: 15 11.253 1.968 0.514 0.360 0.857 0.429 CB 1.369 8 residues pruned to eliminate duplicates Z: 8 9.813 1.984 0.337 0.608 0.857 0.429 CB 1.471 9 residues pruned to eliminate duplicates Z: 12 4.017 1.595 -0.097 0.359 0.909 0.364 CB 1.078 Z: 6 6.638 1.395 0.582 0.828 1.000 1.000 CB 1.013 Z: 6 10.691 1.986 0.453 0.779 1.000 0.800 CB 1.294 6 residues pruned to eliminate duplicates Z: 9 7.101 1.641 0.506 0.469 0.875 0.375 CB 1.198 Z: 7 7.164 2.095 0.172 0.606 1.000 0.500 CB 1.077 8 residues pruned to eliminate duplicates Z: 8 9.535 1.915 0.840 0.782 0.714 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 6 2.738 1.857 1.059 0.784 0.800 0.600 CB 0.312 Z: 15 12.587 2.043 0.176 0.463 0.857 0.500 CB 1.697 15 residues pruned to eliminate duplicates Z: 8 5.353 1.352 0.531 0.694 1.000 0.571 O 0.819 Z: 8 3.249 1.759 0.206 0.176 0.714 0.143 N 1.199 Z: 11 9.292 1.845 0.554 0.688 0.700 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 7 2.311 1.731 0.213 0.317 0.667 0.333 CB 0.825 Z: 8 2.326 1.727 0.711 0.221 0.571 0.429 CB 0.722 Z: 17 11.687 2.040 0.304 0.386 0.812 0.438 CB 1.525 23 residues pruned to eliminate duplicates Z: 10 10.451 1.950 0.490 0.595 1.000 0.444 CB 1.096 11 residues pruned to eliminate duplicates Z: 7 6.194 1.607 0.034 0.778 1.000 0.833 CB 1.191 11 residues pruned to eliminate duplicates Z: 6 3.497 1.601 -0.007 0.547 0.800 0.600 O 1.174 6 residues pruned to eliminate duplicates Z: 8 4.049 1.880 -0.014 0.488 0.714 0.714 CB 1.170 Z: 7 3.992 1.624 0.128 0.527 0.833 0.500 N 1.040 Z: 7 4.827 1.917 0.423 0.537 0.833 0.667 CB 0.836 Z: 13 7.132 1.513 0.474 0.396 0.917 0.250 N 1.124 9 residues pruned to eliminate duplicates 6 1.848 1.221 0.062 0.592 0.800 0.600 CB 0.729 ? Z: 6 8.062 1.502 0.836 0.802 1.000 1.000 CB 1.004 Z: 6 3.601 1.346 0.417 0.592 0.800 0.600 N 0.966 Z: 8 5.516 2.049 -0.005 0.613 0.714 0.571 CB 1.287 7 residues pruned to eliminate duplicates Z: 9 6.836 1.960 0.149 0.471 0.875 0.250 CB 1.263 9 residues pruned to eliminate duplicates Z: 6 2.015 1.667 0.461 0.408 0.800 0.600 CB 0.509 Z: 7 4.619 1.548 0.518 0.480 0.833 0.333 CB 0.983 Z: 8 7.068 1.836 0.132 0.410 1.000 0.714 CB 1.413 5 residues pruned to eliminate duplicates Z: 9 9.585 1.892 0.389 0.750 0.875 0.500 CB 1.179 8 residues pruned to eliminate duplicates Z: 6 2.475 1.305 0.046 0.460 0.800 0.400 O 1.056 Z: 6 2.520 1.901 -0.320 0.491 0.600 0.600 CB 1.466 Z: 8 7.600 1.895 0.146 0.572 0.857 0.571 CB 1.440 Z: 21 12.023 1.760 0.572 0.359 0.950 0.500 N 1.191 18 residues pruned to eliminate duplicates Z: 6 2.691 1.870 0.058 0.424 0.800 0.600 CB 0.822 5 residues pruned to eliminate duplicates Z: 7 4.664 1.910 0.334 0.372 0.667 0.333 N 1.286 Z: 6 5.526 1.589 0.430 0.792 1.000 0.400 CB 0.841 Z: 6 2.294 1.304 0.340 0.437 0.800 0.400 CB 0.783 Z: 8 10.272 2.095 -0.031 0.781 1.000 0.714 N 1.493 8 residues pruned to eliminate duplicates Z: 6 7.654 2.079 0.490 0.625 0.800 0.600 CB 1.227 Z: 9 7.730 1.841 0.108 0.654 0.875 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 7 2.171 1.351 0.171 0.371 0.667 0.500 CB 0.965 Z: 8 6.072 1.698 0.545 0.340 0.857 0.286 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 5.549 1.876 0.048 0.667 1.000 0.667 N 0.988 6 residues pruned to eliminate duplicates Z: 6 2.317 2.018 0.079 0.507 0.600 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 6 3.905 1.621 0.541 0.476 0.800 0.600 N 0.896 Z: 8 3.692 1.365 0.686 0.216 0.714 0.571 N 1.185 Z: 8 6.400 1.872 0.239 0.623 1.000 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 9 4.879 1.471 0.430 0.247 1.000 0.625 N 1.097 Z: 7 2.774 1.362 0.428 0.520 0.833 0.500 CB 0.685 Z: 7 4.918 1.728 0.073 0.366 0.833 0.333 CB 1.501 Z: 6 7.670 1.797 0.824 0.848 0.800 0.800 N 0.970 6 residues pruned to eliminate duplicates Z: 7 2.478 1.317 0.333 0.392 0.833 0.667 CB 0.775 Z: 6 3.443 1.811 -0.068 0.489 0.800 0.600 CB 1.152 4 residues pruned to eliminate duplicates Z: 9 4.819 1.469 0.010 0.764 1.000 0.750 O 0.908 Z: 8 9.443 1.715 0.712 0.740 0.857 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 9 4.138 1.663 0.070 0.497 0.875 0.500 CB 0.942 5 residues pruned to eliminate duplicates Z: 6 3.240 1.602 0.346 0.278 0.800 0.400 N 1.080 Z: 7 2.791 1.429 0.158 0.248 0.833 0.333 CB 1.104 Z: 10 3.465 1.759 0.410 0.347 0.667 0.556 CB 0.825 10 residues pruned to eliminate duplicates Z: 8 3.710 1.686 -0.002 0.328 0.857 0.571 O 1.174 Z: 6 2.985 1.807 -0.023 0.540 0.800 0.400 CB 0.909 Z: 7 6.603 1.769 0.329 0.371 1.000 0.500 O 1.317 7 residues pruned to eliminate duplicates Z: 7 6.730 1.744 0.085 0.608 1.000 0.667 CB 1.310 7 residues pruned to eliminate duplicates 6 1.611 1.785 0.027 0.694 0.600 0.600 CB 0.549 ? Z: 6 3.134 1.667 0.267 0.731 0.800 0.400 N 0.674 6 residues pruned to eliminate duplicates Z: 7 6.127 1.374 0.703 0.432 1.000 0.500 O 1.147 Z: 11 4.262 1.493 0.248 0.191 1.000 0.400 CB 1.047 11 residues pruned to eliminate duplicates Z: 8 4.386 1.593 0.385 0.420 0.857 0.286 CB 0.952 Z: 8 4.108 1.677 0.493 0.251 0.857 0.571 CB 0.963 9 1.776 1.265 0.747 0.186 0.500 0.250 CB 0.828 ? Z: 10 5.403 2.134 0.168 0.151 0.778 0.667 CB 1.426 Z: 7 2.609 1.441 0.773 0.261 0.667 0.667 CB 0.821 Z: 6 3.333 1.533 0.320 0.494 0.600 0.400 CB 1.236 Z: 7 6.194 1.499 0.971 0.831 1.000 0.500 CB 0.643 Z: 14 8.445 1.794 0.267 0.539 0.769 0.538 CB 1.288 14 residues pruned to eliminate duplicates Z: 9 3.124 1.768 0.189 0.208 0.875 0.500 CB 0.848 Z: 10 3.442 1.697 0.813 0.203 0.556 0.222 CB 0.955 Z: 7 5.060 1.608 0.383 0.295 1.000 0.667 N 1.169 7 residues pruned to eliminate duplicates Z: 7 3.427 1.411 0.936 0.361 0.833 0.500 N 0.714 Z: 9 3.981 1.580 0.403 0.372 0.625 0.375 N 1.165 Z: 6 3.786 1.740 -0.071 0.497 0.800 0.800 CB 1.312 Z: 7 2.309 1.667 0.297 0.243 0.500 0.500 CB 1.174 Z: 7 4.970 1.805 0.163 0.602 1.000 0.500 CB 0.877 Z: 8 2.656 1.625 0.456 0.469 0.571 0.286 CB 0.766 8 residues pruned to eliminate duplicates Z: 8 2.238 1.503 0.209 0.214 0.857 0.571 N 0.761 7 residues pruned to eliminate duplicates Z: 14 3.774 1.585 0.452 0.239 0.692 0.308 CB 0.889 6 residues pruned to eliminate duplicates 7 1.453 1.047 0.476 0.495 0.667 0.667 CB 0.579 ? Z: 12 7.267 1.824 0.138 0.443 1.000 0.545 CB 1.120 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.782 1.952 -0.098 0.430 1.000 0.200 N 1.306 6 residues pruned to eliminate duplicates Z: 6 3.462 2.132 -0.187 0.267 0.800 0.400 CB 1.455 6 residues pruned to eliminate duplicates Z: 7 4.571 1.369 0.456 0.399 1.000 0.500 N 1.041 7 residues pruned to eliminate duplicates Z: 6 4.366 1.395 0.913 0.399 0.800 0.600 N 1.017 6 residues pruned to eliminate duplicates Z: 9 2.772 1.736 0.182 0.232 0.625 0.375 CB 1.044 6 residues pruned to eliminate duplicates Z: 6 2.923 1.799 0.493 0.275 0.600 0.200 CB 1.046 5 residues pruned to eliminate duplicates Z: 7 8.415 1.768 0.348 0.684 1.000 0.667 N 1.217 7 residues pruned to eliminate duplicates Z: 9 11.422 2.101 0.716 0.461 0.750 0.500 CB 1.553 8 residues pruned to eliminate duplicates Z: 7 4.577 1.409 0.358 0.431 1.000 0.667 CA 1.049 7 residues pruned to eliminate duplicates Z: 10 8.560 1.896 0.372 0.441 0.889 0.556 CB 1.311 9 residues pruned to eliminate duplicates Z: 6 4.061 1.925 0.171 0.331 0.800 0.200 CA 1.213 10 residues pruned to eliminate duplicates Z: 7 5.863 1.576 0.340 0.475 1.000 0.667 N 1.163 5 residues pruned to eliminate duplicates Z: 7 6.043 1.635 0.568 0.741 0.667 0.333 CB 1.163 Z: 8 7.465 1.450 0.582 0.698 1.000 0.571 O 1.027 6 residues pruned to eliminate duplicates Z: 6 6.603 1.728 0.884 0.665 0.800 0.000 CB 0.973 Z: 7 8.234 1.705 0.627 0.583 0.833 0.333 CB 1.343 Z: 11 10.780 1.794 0.554 0.507 0.900 0.300 CB 1.349 21 residues pruned to eliminate duplicates Z: 10 6.044 1.727 0.336 0.427 0.778 0.333 CB 1.211 10 residues pruned to eliminate duplicates Z: 9 9.938 1.955 0.591 0.669 0.750 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 7 17.628 1.999 0.590 0.871 1.000 1.000 CB 1.652 8 residues pruned to eliminate duplicates Z: 6 12.746 1.919 0.694 0.849 1.000 0.800 N 1.301 6 residues pruned to eliminate duplicates Z: 9 13.870 1.841 0.914 0.700 0.875 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 9 15.577 1.849 0.816 0.725 1.000 0.500 CB 1.338 8 residues pruned to eliminate duplicates Z: 7 15.433 2.052 0.710 0.782 1.000 0.500 CB 1.401 7 residues pruned to eliminate duplicates Z: 18 11.645 1.832 0.431 0.396 0.941 0.353 CB 1.278 17 residues pruned to eliminate duplicates Z: 6 8.751 1.824 0.435 0.516 1.000 0.400 CA 1.472 6 residues pruned to eliminate duplicates Z: 17 9.944 1.827 0.291 0.405 0.938 0.500 N 1.241 17 residues pruned to eliminate duplicates Z: 7 11.218 1.646 0.755 0.721 1.000 0.500 CA 1.299 7 residues pruned to eliminate duplicates Z: 9 7.622 1.925 0.632 0.314 0.750 0.500 N 1.405 9 residues pruned to eliminate duplicates Z: 10 9.000 1.816 0.887 0.347 0.778 0.333 N 1.329 10 residues pruned to eliminate duplicates Z: 16 8.540 1.826 0.240 0.319 0.933 0.333 CB 1.275 16 residues pruned to eliminate duplicates Z: 8 5.059 1.788 0.232 0.191 1.000 0.429 CB 1.257 8 residues pruned to eliminate duplicates Z: 8 4.422 1.753 0.492 0.203 0.714 0.429 CB 1.273 8 residues pruned to eliminate duplicates Z: 10 13.934 2.008 0.381 0.621 0.889 0.333 N 1.680 11 residues pruned to eliminate duplicates Z: 11 16.000 1.987 0.517 0.753 0.900 0.500 CB 1.488 9 residues pruned to eliminate duplicates Z: 8 18.044 2.245 0.515 0.661 0.857 0.429 O 2.014 8 residues pruned to eliminate duplicates Z: 9 10.886 2.052 0.289 0.541 1.000 0.125 N 1.398 9 residues pruned to eliminate duplicates Z: 8 12.137 2.232 0.283 0.650 0.857 0.714 N 1.624 8 residues pruned to eliminate duplicates Z: 8 11.032 2.244 0.449 0.636 0.714 0.429 N 1.581 8 residues pruned to eliminate duplicates Z: 11 15.486 1.946 0.625 0.635 0.900 0.400 N 1.516 9 residues pruned to eliminate duplicates Z: 8 19.410 2.243 0.348 0.809 1.000 0.714 N 1.853 8 residues pruned to eliminate duplicates Z: 11 12.424 1.883 0.366 0.593 1.000 0.400 CB 1.398 11 residues pruned to eliminate duplicates Z: 9 5.526 1.783 0.391 0.255 0.750 0.500 CB 1.391 8 residues pruned to eliminate duplicates Z: 6 2.620 2.055 0.253 0.294 0.600 0.400 CB 0.955 6 residues pruned to eliminate duplicates Z: 8 5.910 1.891 0.414 0.219 0.857 0.286 N 1.356 8 residues pruned to eliminate duplicates Z: 10 8.376 1.679 0.520 0.497 1.000 0.556 N 1.097 24 residues pruned to eliminate duplicates Z: 6 3.448 1.361 0.118 0.611 1.000 0.600 N 0.912 6 residues pruned to eliminate duplicates Z: 7 7.198 1.684 0.571 0.446 1.000 0.167 N 1.173 Z: 8 10.733 1.596 0.557 0.707 1.000 0.857 N 1.353 11 residues pruned to eliminate duplicates Z: 13 12.818 1.833 0.428 0.670 0.833 0.667 N 1.449 11 residues pruned to eliminate duplicates Z: 9 10.239 1.798 0.572 0.817 0.875 0.625 CA 1.112 9 residues pruned to eliminate duplicates Z: 10 13.221 1.874 0.660 0.616 1.000 0.556 CB 1.270 10 residues pruned to eliminate duplicates Z: 14 11.848 2.031 0.434 0.399 0.846 0.308 N 1.483 14 residues pruned to eliminate duplicates Z: 14 9.382 2.017 0.285 0.421 0.769 0.385 N 1.417 15 residues pruned to eliminate duplicates Z: 10 6.832 1.799 0.226 0.613 0.778 0.444 CB 1.193 10 residues pruned to eliminate duplicates Z: 16 7.478 1.899 0.349 0.340 0.800 0.267 CB 1.122 12 residues pruned to eliminate duplicates Z: 8 2.694 1.568 0.130 0.586 0.857 0.571 CB 0.617 8 residues pruned to eliminate duplicates Z: 14 8.403 1.853 0.320 0.473 1.000 0.231 CB 0.979 14 residues pruned to eliminate duplicates Z: 15 11.757 1.952 0.541 0.444 0.857 0.429 CB 1.290 17 residues pruned to eliminate duplicates Z: 9 3.201 1.418 0.253 0.268 0.875 0.500 CB 0.948 3 residues pruned to eliminate duplicates Z: 6 6.017 2.277 0.013 0.380 0.800 0.600 CB 1.656 20 residues pruned to eliminate duplicates Z: 6 6.655 2.297 0.181 0.410 0.800 0.600 CB 1.506 6 residues pruned to eliminate duplicates Z: 12 6.625 2.133 0.166 0.338 0.727 0.545 CB 1.319 13 residues pruned to eliminate duplicates Z: 6 3.818 1.605 -0.032 0.468 1.000 0.200 CB 1.135 5 residues pruned to eliminate duplicates Z: 6 6.780 1.857 0.440 0.438 1.000 0.400 N 1.209 6 residues pruned to eliminate duplicates Z: 13 16.284 2.223 0.443 0.492 0.833 0.500 CB 1.773 14 residues pruned to eliminate duplicates Z: 8 6.999 1.854 0.639 0.561 0.714 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 10 8.074 2.117 0.361 0.305 0.667 0.333 CB 1.739 10 residues pruned to eliminate duplicates Z: 6 3.366 2.099 0.211 0.286 0.800 0.200 CB 0.941 6 residues pruned to eliminate duplicates Z: 7 5.317 2.067 0.353 0.309 0.833 0.333 CB 1.152 7 residues pruned to eliminate duplicates Z: 9 11.279 1.979 0.349 0.578 0.875 0.250 CB 1.583 9 residues pruned to eliminate duplicates Z: 9 13.728 1.925 0.490 0.670 1.000 0.625 CB 1.447 10 residues pruned to eliminate duplicates Z: 11 11.792 1.837 0.454 0.529 0.900 0.500 CB 1.508 14 residues pruned to eliminate duplicates Z: 9 6.422 1.918 0.344 0.529 0.750 0.250 CB 1.141 9 residues pruned to eliminate duplicates Z: 13 8.314 2.067 0.402 0.398 0.750 0.417 CB 1.231 13 residues pruned to eliminate duplicates Z: 18 16.090 2.092 0.303 0.594 1.000 0.471 CB 1.309 30 residues pruned to eliminate duplicates Z: 12 14.848 2.052 0.186 0.843 0.909 0.727 CA 1.507 12 residues pruned to eliminate duplicates Z: 11 15.009 2.070 0.239 0.832 0.900 0.700 CB 1.544 11 residues pruned to eliminate duplicates Z: 18 13.331 2.062 0.612 0.506 0.882 0.588 CB 1.096 18 residues pruned to eliminate duplicates Z: 17 13.780 2.057 0.456 0.597 0.875 0.562 CB 1.198 17 residues pruned to eliminate duplicates Z: 12 15.236 1.983 0.405 0.849 0.909 0.727 CA 1.344 12 residues pruned to eliminate duplicates Z: 8 19.183 2.180 0.930 0.882 1.000 0.857 CB 1.247 8 residues pruned to eliminate duplicates Z: 12 11.119 2.026 0.303 0.433 0.909 0.273 CB 1.498 23 residues pruned to eliminate duplicates Z: 6 2.805 1.388 0.567 0.576 0.800 0.400 O 0.670 6 residues pruned to eliminate duplicates Z: 8 6.487 2.112 0.154 0.235 0.857 0.143 O 1.597 8 residues pruned to eliminate duplicates Z: 11 11.062 1.963 0.507 0.547 0.800 0.500 CB 1.412 12 residues pruned to eliminate duplicates Z: 6 9.713 2.185 0.673 0.690 0.800 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 11 12.671 2.144 0.496 0.571 0.800 0.600 CB 1.458 12 residues pruned to eliminate duplicates Z: 7 14.644 1.945 0.513 0.754 1.000 0.500 CB 1.619 7 residues pruned to eliminate duplicates Z: 11 12.254 2.076 0.369 0.507 0.900 0.500 CB 1.503 11 residues pruned to eliminate duplicates 223 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 7 D: 6 E: 11 F: 7 G: 9 H: 10 I: 8 J: 9 K: 9 L: 19 M: 12 N: 9 O: 23 P: 12 Q: 16 R: 19 S: 10 T: 8 CC for partial structure against native data = 11.50 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.489, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.569, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.704 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.587, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.583, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3065 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 570 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.048 1.898 0.631 0.650 0.833 0.333 N 1.382 B: 6 10.389 2.183 0.637 0.633 0.600 0.400 O 1.912 7 residues pruned to eliminate duplicates C: 11 11.499 1.895 0.565 0.510 0.800 0.500 CB 1.517 D: 7 11.622 2.091 0.475 0.653 0.833 0.500 CB 1.601 E: 7 6.585 1.847 0.323 0.545 0.833 0.667 CB 1.263 F: 7 9.267 1.987 0.438 0.393 1.000 0.333 CB 1.483 G: 11 6.991 1.922 0.339 0.447 0.700 0.400 CB 1.297 H: 9 6.803 1.812 0.562 0.606 0.750 0.375 CB 1.024 8 residues pruned to eliminate duplicates I: 15 15.848 1.910 0.612 0.491 0.929 0.571 CB 1.495 11 residues pruned to eliminate duplicates J: 11 10.133 1.978 0.284 0.592 0.900 0.700 CB 1.284 11 residues pruned to eliminate duplicates K: 8 9.106 1.938 0.423 0.649 0.714 0.571 N 1.521 7 residues pruned to eliminate duplicates L: 11 11.017 1.755 0.674 0.685 0.800 0.600 CB 1.251 M: 7 6.954 2.114 -0.045 0.722 0.833 0.500 CB 1.381 16 residues pruned to eliminate duplicates N: 9 3.717 1.878 -0.128 0.421 0.750 0.375 CB 1.162 O: 6 9.844 2.028 0.510 0.689 1.000 0.400 CB 1.209 7 1.398 1.594 0.547 0.099 0.333 0.167 CB 1.159 ? P: 8 3.707 1.956 0.522 0.205 0.714 0.429 CB 0.934 Q: 11 5.041 1.577 0.395 0.345 0.800 0.400 CB 1.071 R: 13 9.650 2.040 0.373 0.435 0.833 0.750 CB 1.277 13 residues pruned to eliminate duplicates S: 9 3.667 1.652 0.169 0.364 0.750 0.500 CB 1.037 5 residues pruned to eliminate duplicates T: 6 5.007 1.563 0.787 0.413 0.800 0.400 CB 1.098 6 residues pruned to eliminate duplicates U: 6 6.027 1.738 0.575 0.480 0.800 0.400 CB 1.256 6 residues pruned to eliminate duplicates V: 6 4.864 1.726 0.039 0.413 1.000 0.800 CA 1.328 W: 6 6.849 1.887 0.594 0.722 0.800 0.600 CB 1.042 8 1.590 1.594 0.069 0.488 0.857 0.286 CB 0.416 ? X: 14 10.877 2.061 0.238 0.467 0.923 0.538 CB 1.324 14 residues pruned to eliminate duplicates Y: 10 6.452 1.789 0.308 0.390 0.889 0.444 CB 1.161 Z: 8 8.480 1.698 0.362 0.818 0.857 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 9 14.085 2.006 0.524 0.801 1.000 0.500 CB 1.252 Z: 9 7.590 1.542 0.354 0.734 1.000 0.875 CB 1.041 Z: 8 14.069 1.975 0.452 0.891 1.000 1.000 CB 1.333 9 residues pruned to eliminate duplicates Z: 6 5.960 2.064 0.285 0.571 0.800 0.800 N 1.172 Z: 7 7.250 2.007 0.629 0.428 0.667 0.667 CB 1.463 Z: 6 4.802 1.545 0.323 0.641 0.800 0.600 N 1.152 Z: 6 5.026 1.161 0.549 0.811 1.000 1.000 C 0.953 Z: 9 4.946 1.830 0.105 0.391 0.750 0.625 CB 1.295 Z: 15 11.490 1.982 0.540 0.504 0.786 0.429 CB 1.276 15 residues pruned to eliminate duplicates Z: 8 6.820 1.822 0.216 0.523 0.857 0.571 CB 1.326 Z: 6 2.033 1.659 0.774 0.440 0.600 0.400 N 0.548 Z: 6 6.674 1.820 0.858 0.851 1.000 0.600 CB 0.653 Z: 9 9.802 1.963 0.356 0.764 0.750 0.500 CB 1.372 15 residues pruned to eliminate duplicates Z: 6 2.705 1.503 0.267 0.358 0.600 0.400 O 1.233 Z: 7 6.658 2.037 0.064 0.655 0.833 0.667 CB 1.303 8 residues pruned to eliminate duplicates Z: 8 6.191 1.503 0.214 0.806 1.000 0.714 CB 0.982 8 residues pruned to eliminate duplicates Z: 11 4.457 1.750 0.561 0.333 0.700 0.500 CB 0.885 11 residues pruned to eliminate duplicates Z: 9 12.748 1.912 0.863 0.724 1.000 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 9 8.095 1.904 0.321 0.622 0.750 0.625 CB 1.352 6 1.392 1.679 0.894 0.216 0.600 0.400 CB 0.455 ? Z: 13 5.256 1.948 -0.040 0.353 0.917 0.583 CB 1.038 13 residues pruned to eliminate duplicates Z: 10 10.350 1.889 0.647 0.696 0.778 0.444 N 1.192 Z: 10 8.913 1.833 0.274 0.811 0.889 0.778 CB 1.091 Z: 9 5.385 1.695 0.448 0.577 0.875 0.625 CB 0.823 Z: 7 8.078 1.959 0.747 0.692 1.000 0.333 N 0.809 7 residues pruned to eliminate duplicates Z: 9 7.157 1.847 0.277 0.534 1.000 0.875 CB 1.038 Z: 7 5.019 1.572 0.979 0.640 0.667 0.500 CB 0.866 7 residues pruned to eliminate duplicates Z: 8 9.724 1.533 0.770 0.824 1.000 0.714 CA 1.023 8 residues pruned to eliminate duplicates Z: 6 2.963 1.632 0.310 0.561 0.800 0.400 CB 0.730 Z: 7 2.023 1.686 -0.217 0.286 0.833 0.333 CB 0.956 6 1.706 1.358 0.933 0.292 0.600 0.400 CB 0.612 ? Z: 7 4.042 2.004 0.427 0.468 0.667 0.667 CB 0.894 7 residues pruned to eliminate duplicates Z: 8 6.662 1.709 0.428 0.442 0.857 0.429 N 1.277 Z: 6 2.577 1.375 0.648 0.434 0.800 0.400 CB 0.681 Z: 9 5.746 1.682 0.165 0.522 0.875 0.250 CB 1.159 Z: 6 5.485 1.250 0.441 0.725 1.000 0.600 N 1.112 Z: 7 4.651 1.849 0.241 0.409 0.667 0.667 N 1.365 10 residues pruned to eliminate duplicates Z: 11 2.947 1.827 -0.034 0.148 0.900 0.500 CB 0.905 Z: 8 8.281 1.742 0.510 0.504 0.857 0.571 N 1.382 Z: 11 5.415 1.867 0.554 0.339 0.600 0.300 CB 1.172 10 residues pruned to eliminate duplicates Z: 6 2.393 1.382 0.374 0.346 0.800 0.400 CB 0.833 Z: 6 4.907 1.579 0.440 0.610 0.800 0.600 O 1.087 Z: 10 2.628 1.573 0.195 0.236 0.667 0.556 CB 0.949 8 residues pruned to eliminate duplicates Z: 10 6.786 1.855 -0.053 0.514 0.889 0.778 O 1.429 10 residues pruned to eliminate duplicates Z: 10 5.615 1.555 0.655 0.406 0.889 0.667 CB 0.903 4 residues pruned to eliminate duplicates Z: 6 3.750 1.511 0.536 0.399 0.800 0.800 N 1.005 Z: 6 6.750 1.788 0.203 0.623 0.800 0.600 CB 1.562 6 residues pruned to eliminate duplicates Z: 8 2.717 1.410 0.580 0.214 0.714 0.286 CB 0.904 Z: 8 2.274 1.308 0.685 0.358 0.857 0.286 CB 0.530 Z: 7 2.109 1.482 0.115 0.257 0.500 0.500 N 1.378 Z: 13 10.034 2.075 0.055 0.530 1.000 0.500 CB 1.284 13 residues pruned to eliminate duplicates Z: 6 2.573 1.427 -0.022 0.629 0.800 0.800 O 0.913 Z: 8 3.445 1.423 0.493 0.210 0.857 0.286 CB 1.008 Z: 14 7.141 1.823 0.327 0.483 0.692 0.462 CB 1.203 21 residues pruned to eliminate duplicates Z: 9 2.227 1.565 0.756 0.286 0.750 0.625 CB 0.486 6 1.907 1.523 0.205 0.261 0.600 0.400 O 1.017 ? Z: 6 2.877 1.460 0.679 0.402 0.800 0.400 N 0.728 Z: 13 7.358 1.703 0.463 0.400 0.917 0.500 CB 1.033 20 residues pruned to eliminate duplicates Z: 6 3.784 1.524 0.658 0.517 0.600 0.400 CB 1.097 Z: 7 6.381 1.806 0.227 0.843 0.833 0.667 CB 1.051 Z: 7 3.270 1.790 0.124 0.320 0.667 0.333 CB 1.214 Z: 6 5.822 1.402 0.719 0.456 1.000 0.800 N 1.130 Z: 7 4.835 1.518 0.565 0.409 1.000 0.667 CB 0.914 Z: 8 4.288 1.554 -0.031 0.437 0.857 0.571 N 1.340 Z: 9 9.518 1.824 0.467 0.437 0.875 0.625 N 1.534 9 residues pruned to eliminate duplicates Z: 8 2.878 1.550 0.568 0.490 0.714 0.429 CB 0.633 Z: 9 2.824 1.569 0.367 0.234 0.750 0.500 CB 0.845 Z: 10 5.321 1.654 0.360 0.492 0.778 0.444 CB 1.022 17 residues pruned to eliminate duplicates Z: 6 2.279 1.787 0.483 0.338 0.600 0.400 CB 0.765 Z: 8 3.556 1.701 0.492 0.306 0.714 0.286 CB 0.920 Z: 8 6.051 1.814 0.562 0.394 0.714 0.571 CB 1.264 Z: 7 2.608 1.500 -0.088 0.359 0.833 0.500 CB 1.087 Z: 9 2.548 1.420 0.263 0.269 0.625 0.250 CB 1.045 Z: 6 4.230 1.555 0.743 0.292 0.800 0.400 CB 1.102 Z: 8 6.396 1.688 0.111 0.544 1.000 0.571 O 1.236 5 residues pruned to eliminate duplicates Z: 6 5.565 1.226 0.463 0.792 1.000 0.800 CA 1.074 6 residues pruned to eliminate duplicates Z: 16 6.899 1.906 0.276 0.265 0.733 0.333 N 1.305 16 residues pruned to eliminate duplicates Z: 8 4.401 1.383 0.618 0.266 0.857 0.286 O 1.132 Z: 6 8.394 1.503 0.725 0.813 1.000 0.400 CB 1.103 Z: 7 3.937 1.766 0.469 0.359 0.667 0.500 O 1.083 Z: 6 3.725 1.355 0.067 0.782 1.000 0.800 O 0.898 5 residues pruned to eliminate duplicates Z: 6 3.460 1.682 0.156 0.382 0.800 0.600 N 1.128 Z: 11 11.809 1.913 0.465 0.747 0.900 0.500 N 1.186 11 residues pruned to eliminate duplicates Z: 7 4.126 1.602 0.403 0.364 0.833 0.500 CB 1.041 Z: 8 7.338 1.924 0.447 0.603 0.857 0.571 CB 1.053 8 residues pruned to eliminate duplicates 8 1.183 1.250 0.450 0.136 0.714 0.286 CB 0.543 ? Z: 7 5.468 1.861 0.164 0.555 0.833 0.500 CB 1.172 7 residues pruned to eliminate duplicates Z: 8 2.896 1.495 0.390 0.248 0.571 0.429 N 1.233 Z: 11 6.396 1.817 0.368 0.302 0.800 0.400 CB 1.268 11 residues pruned to eliminate duplicates Z: 15 6.951 1.924 0.189 0.444 0.786 0.500 CB 1.095 15 residues pruned to eliminate duplicates Z: 10 8.089 1.693 0.287 0.719 0.778 0.556 CA 1.305 22 residues pruned to eliminate duplicates Z: 7 2.059 1.081 0.487 0.347 0.833 0.500 N 0.740 Z: 6 6.180 1.777 0.650 0.316 1.000 0.800 CB 1.154 Z: 6 2.577 1.408 0.105 0.467 0.800 0.400 CB 0.957 Z: 9 4.767 1.614 0.220 0.449 0.875 0.625 CB 1.030 Z: 6 2.223 1.380 0.392 0.618 0.600 0.400 N 0.772 Z: 7 4.030 1.734 0.199 0.339 0.667 0.500 CA 1.415 9 residues pruned to eliminate duplicates 7 1.735 1.207 0.315 0.297 0.667 0.333 CB 0.841 ? Z: 11 4.494 1.782 0.383 0.442 0.600 0.500 CB 1.020 Z: 6 2.466 1.468 0.131 0.332 0.600 0.600 CB 1.331 Z: 16 8.483 1.727 0.478 0.408 0.733 0.400 CB 1.289 9 residues pruned to eliminate duplicates Z: 9 5.231 1.745 0.194 0.381 0.875 0.625 CB 1.151 5 residues pruned to eliminate duplicates Z: 7 2.037 1.250 0.257 0.241 0.667 0.333 N 1.071 Z: 11 6.690 1.833 0.170 0.363 0.900 0.500 CB 1.270 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 4.873 1.294 0.553 0.405 0.778 0.444 C 1.149 Z: 6 3.915 1.759 0.089 0.479 1.000 0.200 CB 0.933 7 residues pruned to eliminate duplicates 7 1.881 1.504 0.181 0.145 0.667 0.500 CB 1.006 ? Z: 6 12.436 2.069 0.832 0.524 1.000 0.400 N 1.432 14 residues pruned to eliminate duplicates Z: 6 4.485 1.508 0.409 0.673 1.000 0.200 CB 0.805 Z: 8 8.423 1.797 0.481 0.537 1.000 0.286 CB 1.154 Z: 10 6.547 1.646 0.286 0.431 1.000 0.444 CB 1.107 Z: 6 7.389 1.897 0.625 0.288 1.000 0.400 CB 1.362 Z: 7 12.026 2.207 0.638 0.752 0.833 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 8 13.576 2.131 0.919 0.679 0.714 0.429 CB 1.490 8 residues pruned to eliminate duplicates Z: 10 10.056 1.908 0.655 0.667 0.889 0.333 CB 1.024 10 residues pruned to eliminate duplicates Z: 9 11.376 2.033 0.816 0.692 0.750 0.500 CB 1.218 9 residues pruned to eliminate duplicates Z: 7 5.736 1.742 0.385 0.608 0.833 0.667 N 1.052 5 residues pruned to eliminate duplicates Z: 8 10.673 2.088 0.562 0.822 0.857 0.429 CB 1.092 8 residues pruned to eliminate duplicates Z: 8 10.959 1.767 0.831 0.696 1.000 0.571 CB 1.071 8 residues pruned to eliminate duplicates Z: 6 4.887 1.533 0.496 0.346 1.000 0.800 N 1.127 6 residues pruned to eliminate duplicates Z: 14 8.655 1.971 0.440 0.403 0.769 0.462 CB 1.218 14 residues pruned to eliminate duplicates Z: 15 6.103 1.896 0.603 0.364 0.643 0.286 N 0.966 15 residues pruned to eliminate duplicates Z: 13 12.863 2.158 0.561 0.555 0.833 0.250 CB 1.254 12 residues pruned to eliminate duplicates Z: 6 3.452 1.918 0.089 0.420 0.800 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 20 12.649 2.065 0.456 0.407 0.842 0.368 CB 1.264 16 residues pruned to eliminate duplicates Z: 7 8.669 1.840 0.134 0.687 1.000 0.500 CA 1.430 7 residues pruned to eliminate duplicates Z: 17 10.249 1.995 0.369 0.410 0.938 0.500 CB 1.099 17 residues pruned to eliminate duplicates Z: 9 5.850 1.758 0.491 0.234 0.875 0.625 CB 1.229 9 residues pruned to eliminate duplicates Z: 18 8.676 1.919 0.651 0.305 0.765 0.412 N 1.079 18 residues pruned to eliminate duplicates Z: 8 3.611 1.508 0.848 0.098 0.857 0.286 CB 0.956 8 residues pruned to eliminate duplicates Z: 11 6.488 1.936 0.279 0.228 0.900 0.500 CB 1.264 12 residues pruned to eliminate duplicates Z: 9 7.640 1.583 0.441 0.499 1.000 0.500 N 1.185 7 residues pruned to eliminate duplicates Z: 7 3.889 1.539 0.486 0.375 0.667 0.167 N 1.190 7 residues pruned to eliminate duplicates Z: 19 12.102 2.040 0.684 0.326 0.889 0.444 CB 1.132 19 residues pruned to eliminate duplicates Z: 8 15.061 2.081 0.724 0.577 0.857 0.429 O 1.719 7 residues pruned to eliminate duplicates Z: 9 17.784 1.882 0.765 0.779 1.000 0.625 O 1.479 9 residues pruned to eliminate duplicates Z: 8 14.866 1.956 0.698 0.667 1.000 0.714 O 1.450 8 residues pruned to eliminate duplicates Z: 10 7.232 1.700 0.558 0.357 0.778 0.222 O 1.365 10 residues pruned to eliminate duplicates Z: 8 9.427 2.069 0.480 0.598 0.714 0.571 N 1.483 8 residues pruned to eliminate duplicates Z: 8 15.018 2.053 0.492 0.650 1.000 0.429 O 1.611 8 residues pruned to eliminate duplicates Z: 8 13.464 1.978 0.657 0.689 0.857 0.429 O 1.523 8 residues pruned to eliminate duplicates Z: 7 5.051 1.947 0.222 0.409 1.000 0.667 CB 0.953 7 residues pruned to eliminate duplicates Z: 7 3.819 1.899 0.104 0.295 1.000 0.667 CB 0.936 Z: 7 3.023 2.013 0.675 0.083 0.833 0.500 CB 0.753 7 residues pruned to eliminate duplicates Z: 7 5.174 1.931 0.418 0.237 0.833 0.333 CB 1.256 7 residues pruned to eliminate duplicates Z: 8 2.874 1.730 0.257 0.304 0.714 0.143 N 0.870 8 residues pruned to eliminate duplicates Z: 10 2.955 1.631 0.182 0.277 0.778 0.444 N 0.845 13 residues pruned to eliminate duplicates Z: 6 3.141 1.871 0.227 0.539 0.800 0.600 N 0.736 Z: 9 6.993 1.895 0.030 0.632 1.000 0.625 CB 1.119 23 residues pruned to eliminate duplicates Z: 9 3.971 1.604 0.528 0.511 0.750 0.375 CB 0.755 9 residues pruned to eliminate duplicates Z: 15 9.784 1.905 0.658 0.362 0.714 0.429 CB 1.345 13 residues pruned to eliminate duplicates Z: 10 6.267 1.899 0.618 0.438 0.556 0.333 N 1.304 10 residues pruned to eliminate duplicates Z: 18 10.583 1.861 0.492 0.451 0.824 0.529 CB 1.181 15 residues pruned to eliminate duplicates Z: 8 9.742 1.791 0.650 0.639 0.857 0.429 CA 1.276 8 residues pruned to eliminate duplicates Z: 10 3.158 1.814 0.246 0.264 0.444 0.222 CA 1.371 10 residues pruned to eliminate duplicates Z: 16 12.469 1.829 0.510 0.431 0.867 0.400 CB 1.446 15 residues pruned to eliminate duplicates Z: 11 13.627 1.974 0.459 0.652 0.900 0.500 CB 1.443 14 residues pruned to eliminate duplicates Z: 10 6.630 1.507 0.435 0.619 0.889 0.444 CB 1.028 10 residues pruned to eliminate duplicates Z: 17 8.834 1.832 0.532 0.414 0.750 0.312 CB 1.149 17 residues pruned to eliminate duplicates Z: 7 2.053 1.485 0.449 0.229 0.500 0.167 CB 1.068 Z: 7 4.577 1.373 0.436 0.521 1.000 0.333 CB 0.928 8 1.841 1.566 0.145 0.196 0.714 0.286 CB 0.781 ? 6 1.604 1.396 -0.124 0.315 0.800 0.200 CB 0.898 ? Z: 7 2.893 1.413 0.509 0.483 0.667 0.500 O 0.846 4 residues pruned to eliminate duplicates Z: 7 3.590 1.439 0.749 0.301 0.667 0.333 N 1.091 Z: 8 9.446 2.041 0.267 0.509 0.857 0.571 CA 1.596 8 residues pruned to eliminate duplicates Z: 7 10.629 2.213 0.382 0.514 0.833 0.667 CB 1.679 8 residues pruned to eliminate duplicates Z: 7 7.162 1.818 0.861 0.657 0.667 0.500 N 1.120 7 residues pruned to eliminate duplicates Z: 12 9.125 2.061 0.233 0.348 0.818 0.727 CB 1.560 15 residues pruned to eliminate duplicates Z: 6 5.688 2.046 0.598 0.677 1.000 0.800 CB 0.661 6 residues pruned to eliminate duplicates Z: 6 3.603 1.622 0.745 0.360 0.800 0.000 CB 0.827 6 residues pruned to eliminate duplicates Z: 15 11.105 2.051 0.252 0.469 0.786 0.500 CB 1.518 15 residues pruned to eliminate duplicates Z: 13 5.864 1.845 0.216 0.369 0.667 0.500 CB 1.302 13 residues pruned to eliminate duplicates Z: 14 7.950 2.125 0.161 0.371 0.769 0.538 CB 1.334 14 residues pruned to eliminate duplicates Z: 14 10.756 2.104 0.429 0.385 0.692 0.385 CB 1.620 14 residues pruned to eliminate duplicates Z: 11 9.793 2.179 -0.019 0.498 0.900 0.600 CB 1.613 11 residues pruned to eliminate duplicates Z: 14 11.001 2.111 0.128 0.428 0.846 0.385 CB 1.631 14 residues pruned to eliminate duplicates Z: 14 13.117 2.079 0.367 0.497 0.846 0.385 CB 1.517 17 residues pruned to eliminate duplicates Z: 6 3.990 1.732 0.253 0.269 1.000 0.400 CB 1.070 Z: 7 8.352 1.649 0.527 0.718 1.000 0.333 O 1.112 6 residues pruned to eliminate duplicates Z: 6 4.989 1.790 0.464 0.290 1.000 0.600 CB 1.078 7 residues pruned to eliminate duplicates Z: 12 9.125 1.995 0.338 0.638 0.727 0.727 CB 1.245 12 residues pruned to eliminate duplicates Z: 21 8.978 1.938 0.411 0.427 0.800 0.500 CB 0.991 21 residues pruned to eliminate duplicates Z: 16 10.038 2.028 0.144 0.566 0.867 0.333 CB 1.209 16 residues pruned to eliminate duplicates Z: 14 8.186 1.924 0.192 0.402 0.846 0.385 CB 1.297 14 residues pruned to eliminate duplicates Z: 16 10.918 1.981 0.233 0.586 0.867 0.600 CB 1.226 15 residues pruned to eliminate duplicates Z: 10 18.280 2.096 0.557 0.884 0.889 0.889 N 1.518 12 residues pruned to eliminate duplicates Z: 10 14.869 1.994 0.466 0.800 0.889 0.778 CB 1.467 8 residues pruned to eliminate duplicates Z: 10 17.782 2.089 0.514 0.862 0.889 0.667 CB 1.547 10 residues pruned to eliminate duplicates Z: 10 20.041 2.086 0.707 0.842 0.889 0.556 CA 1.572 10 residues pruned to eliminate duplicates Z: 11 20.411 2.070 0.755 0.862 1.000 0.800 CB 1.305 11 residues pruned to eliminate duplicates Z: 7 3.443 1.836 0.207 0.245 0.667 0.333 O 1.276 Z: 6 4.709 1.614 0.172 0.415 1.000 0.600 CB 1.216 6 residues pruned to eliminate duplicates Z: 10 11.366 1.880 0.445 0.664 1.000 0.778 CB 1.198 13 residues pruned to eliminate duplicates Z: 6 7.671 1.919 0.785 0.839 1.000 0.800 CB 0.748 6 residues pruned to eliminate duplicates Z: 11 6.454 1.830 0.218 0.412 0.900 0.400 CB 1.116 11 residues pruned to eliminate duplicates Z: 10 4.121 1.894 0.107 0.367 0.778 0.333 CB 0.972 10 residues pruned to eliminate duplicates Z: 9 10.564 1.879 0.351 0.563 1.000 0.500 CB 1.385 9 residues pruned to eliminate duplicates Z: 11 5.643 1.771 0.527 0.381 0.700 0.500 CB 1.071 11 residues pruned to eliminate duplicates Z: 7 2.878 1.597 0.210 0.202 0.833 0.667 CB 1.039 219 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 8 D: 6 E: 9 F: 9 G: 6 H: 6 I: 7 J: 10 K: 9 L: 8 M: 10 N: 21 O: 8 P: 16 Q: 7 R: 13 S: 13 T: 16 U: 11 V: 7 CC for partial structure against native data = 11.51 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.514, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.595, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3032 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 569 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 12.615 2.084 0.264 0.770 1.000 0.600 CB 1.685 B: 16 9.757 1.875 0.423 0.404 0.800 0.600 CB 1.306 C: 11 7.092 2.052 -0.140 0.339 0.900 0.400 CB 1.682 D: 12 13.074 2.075 0.575 0.511 0.818 0.455 CB 1.457 13 residues pruned to eliminate duplicates E: 10 13.311 2.082 0.372 0.587 1.000 0.556 CB 1.429 F: 7 2.359 1.703 0.430 0.408 0.500 0.500 N 0.871 5 residues pruned to eliminate duplicates G: 7 10.775 1.972 0.266 0.628 1.000 0.833 CB 1.562 H: 8 9.517 1.871 0.500 0.522 0.857 0.714 CB 1.464 8 residues pruned to eliminate duplicates I: 9 8.336 1.857 0.766 0.670 0.625 0.250 CB 1.229 8 1.864 1.619 0.607 0.071 0.571 0.143 CB 0.829 ? J: 11 5.964 2.138 0.149 0.461 0.700 0.500 CB 1.141 11 residues pruned to eliminate duplicates K: 12 11.438 1.850 0.482 0.768 0.818 0.455 CB 1.213 L: 10 5.778 1.792 0.122 0.421 0.889 0.667 CB 1.170 M: 6 2.270 1.861 -0.143 0.842 0.800 0.600 CB 0.593 6 residues pruned to eliminate duplicates N: 10 9.380 1.959 0.044 0.810 0.889 0.778 CB 1.313 O: 7 6.443 1.825 0.082 0.692 0.833 0.833 CB 1.342 6 residues pruned to eliminate duplicates P: 7 9.056 1.758 0.641 0.663 1.000 0.500 N 1.102 Q: 8 7.374 1.990 0.911 0.842 0.857 0.714 CB 0.637 R: 14 9.595 1.992 0.221 0.454 0.846 0.692 CB 1.355 14 residues pruned to eliminate duplicates S: 9 14.649 2.129 0.761 0.571 0.750 0.625 N 1.720 9 residues pruned to eliminate duplicates T: 9 10.478 1.779 0.428 0.769 0.875 0.625 CB 1.314 U: 6 6.799 1.833 0.408 0.589 0.800 0.400 CB 1.352 V: 6 3.951 1.878 -0.231 0.587 1.000 0.800 CB 1.125 W: 11 10.795 2.063 0.034 0.649 1.000 0.600 CB 1.392 10 residues pruned to eliminate duplicates X: 8 9.415 2.052 0.243 0.557 0.857 0.571 CB 1.539 15 residues pruned to eliminate duplicates 6 1.223 1.547 0.412 0.680 1.000 0.600 CB 0.212 ? Y: 8 7.593 1.866 0.477 0.370 0.857 0.429 CB 1.397 Z: 6 6.899 1.779 0.201 0.821 0.800 0.800 CB 1.367 Z: 17 11.559 2.043 0.467 0.368 0.812 0.375 CB 1.367 12 residues pruned to eliminate duplicates Z: 7 5.230 1.659 0.270 0.395 0.833 0.333 CB 1.359 Z: 8 7.118 1.862 0.302 0.720 1.000 0.571 CB 0.910 8 residues pruned to eliminate duplicates Z: 7 3.509 1.773 0.457 0.308 0.500 0.333 N 1.374 Z: 10 4.010 1.809 0.172 0.337 0.667 0.333 CB 1.130 Z: 6 4.598 1.641 0.699 0.465 0.800 0.200 N 0.956 6 residues pruned to eliminate duplicates Z: 6 6.179 2.075 -0.031 0.590 1.000 0.600 CB 1.261 Z: 18 7.807 1.819 0.392 0.410 0.765 0.235 CB 1.075 8 residues pruned to eliminate duplicates 6 0.674 1.471 0.322 0.299 0.800 0.400 CB 0.243 ? Z: 7 3.229 1.670 0.287 0.266 0.833 0.500 N 0.960 7 residues pruned to eliminate duplicates Z: 6 6.402 1.709 0.563 0.626 0.800 0.400 CB 1.190 Z: 15 7.796 1.964 0.131 0.458 0.929 0.429 CB 1.055 15 residues pruned to eliminate duplicates Z: 6 4.832 1.391 0.756 0.773 0.800 0.600 C 0.869 Z: 14 6.641 1.985 0.056 0.391 0.692 0.385 N 1.425 Z: 8 3.757 1.586 1.090 0.281 0.857 0.429 CB 0.640 Z: 6 6.442 1.985 0.345 0.718 1.000 0.800 N 0.886 Z: 6 3.741 1.570 -0.093 0.663 0.800 0.400 N 1.264 Z: 7 6.708 1.932 0.229 0.743 1.000 0.500 CB 0.928 7 residues pruned to eliminate duplicates Z: 7 2.990 1.698 0.413 0.593 0.667 0.667 CB 0.698 7 residues pruned to eliminate duplicates Z: 7 3.379 1.606 0.266 0.320 0.667 0.333 O 1.241 Z: 10 6.651 1.822 0.545 0.326 0.889 0.333 CB 1.073 10 residues pruned to eliminate duplicates Z: 15 6.286 1.587 0.506 0.326 0.786 0.500 N 1.082 Z: 9 3.172 1.269 0.509 0.314 0.750 0.375 N 0.959 Z: 6 4.377 1.765 0.567 0.631 0.800 0.600 CB 0.782 Z: 6 2.569 1.638 0.541 0.240 0.800 0.400 CB 0.769 Z: 8 4.340 1.721 0.264 0.547 0.857 0.429 CB 0.840 Z: 9 6.725 1.521 0.222 0.551 1.000 0.500 N 1.217 Z: 6 2.501 1.118 0.720 0.666 0.800 0.600 CB 0.624 Z: 10 2.677 1.396 0.134 0.156 0.778 0.444 N 1.106 Z: 9 4.860 1.852 0.307 0.549 0.625 0.375 CB 1.083 Z: 7 3.070 1.438 0.509 0.329 1.000 0.333 C 0.696 Z: 7 3.074 1.777 0.187 0.326 0.667 0.333 N 1.080 7 residues pruned to eliminate duplicates Z: 12 5.457 1.329 0.699 0.342 0.909 0.545 CB 0.952 Z: 10 2.672 1.800 0.254 0.148 0.556 0.222 CB 1.097 6 0.652 1.499 0.265 0.100 0.200 0.200 O 1.281 ? Z: 7 2.560 1.563 0.063 0.405 0.667 0.500 O 1.042 Z: 8 4.143 1.628 0.596 0.293 0.714 0.429 CB 1.064 Z: 9 2.118 1.507 0.305 0.251 0.625 0.375 CB 0.812 6 1.414 1.526 0.450 0.823 1.000 0.800 CB 0.216 ? 6 1.762 1.435 -0.211 0.526 0.800 0.800 CB 0.848 ? 8 1.866 1.469 0.188 0.213 0.714 0.286 CB 0.793 ? Z: 6 2.853 1.542 0.015 0.331 1.000 0.600 CB 0.981 Z: 8 4.350 1.616 0.423 0.534 1.000 0.571 CB 0.691 Z: 7 2.144 1.433 0.185 0.204 0.667 0.500 N 1.099 Z: 6 10.015 1.877 0.561 0.761 1.000 0.800 N 1.211 Z: 10 8.187 1.714 0.648 0.700 0.667 0.444 CB 1.208 11 residues pruned to eliminate duplicates Z: 6 2.835 1.657 0.696 0.442 0.800 0.800 CB 0.598 6 residues pruned to eliminate duplicates Z: 6 4.567 1.431 0.531 0.581 0.800 0.400 N 1.078 Z: 6 3.046 1.244 0.663 0.405 0.800 0.600 CB 0.910 Z: 11 5.550 1.605 0.294 0.352 0.800 0.600 CB 1.239 Z: 6 3.576 1.313 0.048 0.795 1.000 0.600 CB 0.898 Z: 6 7.217 2.001 0.197 0.374 1.000 0.600 N 1.542 6 residues pruned to eliminate duplicates Z: 8 2.946 1.571 0.224 0.351 0.571 0.571 O 1.191 Z: 9 5.441 1.406 0.391 0.453 0.875 0.500 N 1.180 Z: 6 2.416 1.504 0.187 0.389 0.600 0.600 CA 1.135 6 residues pruned to eliminate duplicates Z: 7 3.828 1.445 0.493 0.476 0.833 0.667 CB 0.890 Z: 6 2.310 1.105 1.152 0.798 1.000 0.600 N 0.335 Z: 7 5.096 1.877 0.514 0.505 0.667 0.667 C 1.092 7 residues pruned to eliminate duplicates Z: 7 4.069 1.791 0.014 0.395 1.000 0.667 CB 1.022 Z: 6 3.396 1.206 1.031 0.400 0.800 0.400 CB 0.862 Z: 9 3.466 1.702 0.068 0.447 0.750 0.500 CB 0.949 9 residues pruned to eliminate duplicates Z: 7 4.060 1.696 0.209 0.713 1.000 0.833 CB 0.667 6 residues pruned to eliminate duplicates Z: 8 5.079 1.850 0.154 0.441 0.857 0.429 CB 1.115 6 residues pruned to eliminate duplicates Z: 11 6.530 1.999 0.152 0.424 0.800 0.400 CB 1.213 Z: 12 7.918 1.625 0.450 0.449 0.909 0.455 CB 1.175 6 0.709 1.291 0.099 0.298 0.600 0.400 N 0.466 ? Z: 6 4.871 1.708 0.668 0.445 0.600 0.400 CB 1.348 Z: 14 8.090 1.864 0.683 0.311 0.692 0.462 CB 1.274 25 residues pruned to eliminate duplicates Z: 6 7.605 2.088 -0.198 0.852 1.000 1.000 CA 1.502 7 residues pruned to eliminate duplicates Z: 9 5.367 1.752 0.564 0.213 0.875 0.375 CB 1.110 9 residues pruned to eliminate duplicates Z: 6 4.098 1.443 0.558 0.597 0.800 0.600 CA 0.930 Z: 7 3.119 1.492 -0.136 0.507 0.833 0.833 O 1.177 6 1.835 1.503 0.073 0.451 0.600 0.400 O 0.891 ? Z: 7 8.641 1.714 0.886 0.559 0.833 0.667 CB 1.237 7 residues pruned to eliminate duplicates Z: 6 2.535 1.403 -0.126 0.534 0.800 0.600 N 1.118 Z: 6 4.047 1.319 0.614 0.580 1.000 0.400 CA 0.787 Z: 7 2.670 1.072 0.691 0.473 0.833 0.667 CB 0.741 Z: 7 7.802 1.557 0.828 0.633 1.000 0.667 CA 0.988 6 residues pruned to eliminate duplicates 6 1.069 1.316 0.433 0.367 0.400 0.200 N 0.731 ? Z: 7 7.064 1.744 0.842 0.662 0.667 0.500 CB 1.159 Z: 6 3.152 1.301 0.507 0.280 0.800 0.400 O 1.152 Z: 8 12.789 2.079 0.700 0.386 0.857 0.286 O 1.800 Z: 7 3.438 1.698 0.235 0.215 0.833 0.500 N 1.124 4 residues pruned to eliminate duplicates 7 1.843 1.283 0.176 0.273 0.667 0.333 CA 0.968 ? Z: 7 2.677 1.209 0.315 0.426 0.833 0.500 C 0.890 Z: 7 3.969 1.440 0.482 0.385 0.833 0.667 CB 1.030 6 0.883 1.406 0.340 0.100 0.600 0.600 CB 0.582 ? Z: 7 2.318 1.319 0.386 0.250 0.667 0.333 O 1.035 Z: 6 2.657 1.379 0.350 0.299 0.800 0.800 CB 0.999 Z: 12 3.397 1.460 0.396 0.258 0.727 0.364 O 0.911 Z: 9 2.263 1.383 0.045 0.333 0.875 0.375 CB 0.760 7 1.092 1.026 0.418 0.248 0.667 0.500 CB 0.615 ? Using tripeptides from previous cycle as seeds Z: 6 3.272 1.723 0.370 0.295 0.600 0.200 CB 1.299 7 residues pruned to eliminate duplicates Z: 7 3.175 1.174 0.360 0.423 1.000 0.500 N 0.880 Z: 6 2.155 1.340 0.518 0.317 0.800 0.400 N 0.725 Z: 6 8.890 1.582 0.678 0.612 1.000 0.600 O 1.346 8 residues pruned to eliminate duplicates Z: 6 7.802 1.690 0.733 0.755 1.000 0.400 CB 0.949 6 residues pruned to eliminate duplicates Z: 7 7.594 1.708 0.845 0.438 1.000 0.167 CB 1.048 7 residues pruned to eliminate duplicates Z: 9 4.287 1.714 0.393 0.308 0.750 0.250 N 1.048 7 residues pruned to eliminate duplicates Z: 8 4.798 1.662 0.586 0.559 0.571 0.143 CB 1.137 5 residues pruned to eliminate duplicates Z: 8 5.832 1.656 0.665 0.556 0.571 0.000 N 1.325 8 residues pruned to eliminate duplicates Z: 8 8.634 1.623 0.431 0.640 1.000 0.571 CB 1.232 9 residues pruned to eliminate duplicates Z: 7 6.791 1.770 0.645 0.505 0.833 0.167 CB 1.136 8 residues pruned to eliminate duplicates Z: 9 15.644 1.863 0.943 0.839 0.875 0.750 CA 1.305 8 residues pruned to eliminate duplicates Z: 7 12.952 1.888 0.983 0.793 0.833 0.667 CB 1.311 7 residues pruned to eliminate duplicates Z: 10 11.457 1.891 0.519 0.764 1.000 0.556 CB 1.052 9 residues pruned to eliminate duplicates Z: 10 19.470 1.870 1.053 0.829 1.000 0.889 CB 1.272 10 residues pruned to eliminate duplicates Z: 9 14.505 1.937 0.980 0.843 1.000 0.375 CB 0.996 9 residues pruned to eliminate duplicates Z: 9 20.492 1.889 1.096 0.732 1.000 0.875 CB 1.486 8 residues pruned to eliminate duplicates Z: 9 10.473 1.844 0.485 0.816 0.875 0.625 CB 1.174 9 residues pruned to eliminate duplicates Z: 9 11.281 1.861 0.780 0.670 0.875 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 11 5.963 1.959 0.404 0.440 0.700 0.400 N 1.041 9 residues pruned to eliminate duplicates Z: 6 2.958 1.644 -0.097 0.323 1.000 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 9 11.227 2.369 0.479 0.446 0.875 0.500 N 1.368 9 residues pruned to eliminate duplicates Z: 9 8.572 2.214 0.819 0.451 0.625 0.500 CB 1.266 9 residues pruned to eliminate duplicates Z: 12 14.854 2.222 0.619 0.598 0.909 0.364 CB 1.247 16 residues pruned to eliminate duplicates Z: 6 4.777 1.521 0.406 0.685 1.000 0.400 CA 0.843 6 residues pruned to eliminate duplicates Z: 15 13.738 2.151 0.590 0.425 0.857 0.500 CB 1.354 14 residues pruned to eliminate duplicates Z: 6 9.050 2.002 0.389 0.723 1.000 0.200 CB 1.190 6 residues pruned to eliminate duplicates Z: 10 5.267 1.929 0.345 0.191 0.778 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 16 7.990 2.040 0.461 0.404 0.800 0.467 CB 0.957 16 residues pruned to eliminate duplicates Z: 19 8.596 2.046 0.539 0.237 0.778 0.333 CB 1.123 19 residues pruned to eliminate duplicates Z: 20 11.341 2.031 0.621 0.371 0.789 0.368 CB 1.150 19 residues pruned to eliminate duplicates Z: 9 7.517 1.536 0.331 0.596 1.000 0.875 CB 1.186 Z: 8 5.720 1.408 0.699 0.461 1.000 0.571 CA 0.940 8 residues pruned to eliminate duplicates Z: 6 8.186 1.555 0.653 0.656 1.000 0.400 N 1.232 6 residues pruned to eliminate duplicates Z: 6 5.706 1.544 0.294 0.767 1.000 1.000 N 1.008 6 residues pruned to eliminate duplicates Z: 9 16.943 1.937 0.619 0.854 0.875 0.250 O 1.613 Z: 8 18.743 1.988 0.648 0.781 1.000 0.571 O 1.688 8 residues pruned to eliminate duplicates Z: 8 9.611 2.063 0.346 0.410 0.857 0.286 N 1.676 9 residues pruned to eliminate duplicates Z: 9 14.274 1.875 0.789 0.660 1.000 0.500 N 1.298 28 residues pruned to eliminate duplicates Z: 9 15.819 1.909 0.680 0.689 0.875 0.500 CB 1.675 9 residues pruned to eliminate duplicates Z: 8 15.887 2.069 0.456 0.635 1.000 0.571 O 1.757 8 residues pruned to eliminate duplicates Z: 11 18.353 1.969 0.578 0.696 1.000 0.300 CB 1.562 11 residues pruned to eliminate duplicates Z: 11 2.943 1.928 0.087 0.313 0.600 0.400 CB 0.910 11 residues pruned to eliminate duplicates Z: 14 12.367 2.051 0.311 0.518 0.846 0.462 N 1.482 25 residues pruned to eliminate duplicates Z: 12 11.348 1.978 0.500 0.559 0.727 0.364 CB 1.497 12 residues pruned to eliminate duplicates Z: 10 8.480 1.943 0.689 0.504 0.556 0.333 CA 1.545 10 residues pruned to eliminate duplicates Z: 18 8.861 1.727 0.479 0.371 0.765 0.235 CB 1.264 21 residues pruned to eliminate duplicates Z: 8 7.077 1.907 0.553 0.628 0.571 0.429 N 1.400 14 residues pruned to eliminate duplicates Z: 11 10.942 2.063 0.453 0.602 0.700 0.300 CB 1.496 11 residues pruned to eliminate duplicates Z: 12 7.483 2.015 0.306 0.319 0.727 0.182 CB 1.440 8 residues pruned to eliminate duplicates Z: 12 13.132 1.969 0.433 0.620 0.909 0.273 CB 1.378 16 residues pruned to eliminate duplicates Z: 9 4.784 1.313 0.301 0.536 1.000 0.750 O 0.956 6 residues pruned to eliminate duplicates Z: 7 2.558 1.660 0.248 0.189 0.667 0.333 CB 1.097 7 residues pruned to eliminate duplicates Z: 6 7.032 1.764 0.551 0.233 1.000 0.000 CB 1.567 13 residues pruned to eliminate duplicates Z: 12 9.240 2.100 0.047 0.332 0.909 0.545 CA 1.676 19 residues pruned to eliminate duplicates Z: 6 8.077 2.412 0.066 0.455 0.800 0.600 N 1.837 6 residues pruned to eliminate duplicates Z: 7 6.889 2.060 0.366 0.367 0.833 0.667 CB 1.384 7 residues pruned to eliminate duplicates Z: 14 5.898 1.915 0.263 0.173 0.692 0.385 CB 1.452 14 residues pruned to eliminate duplicates Z: 13 9.643 1.983 0.129 0.328 1.000 0.333 N 1.502 13 residues pruned to eliminate duplicates Z: 11 8.564 1.871 0.414 0.395 0.800 0.400 CB 1.429 11 residues pruned to eliminate duplicates Z: 14 13.338 2.012 0.485 0.511 0.846 0.538 CB 1.448 14 residues pruned to eliminate duplicates Z: 11 8.237 1.954 0.307 0.348 0.900 0.500 CB 1.336 Z: 6 3.485 1.949 -0.167 0.354 0.800 0.600 CB 1.405 Z: 7 6.694 1.766 1.116 0.385 0.667 0.333 N 1.239 18 residues pruned to eliminate duplicates Z: 6 2.202 1.730 -0.247 0.256 0.800 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 10 9.968 2.073 0.343 0.583 0.889 0.556 CB 1.240 17 residues pruned to eliminate duplicates Z: 7 2.380 1.783 -0.134 0.606 0.667 0.500 CB 0.854 7 residues pruned to eliminate duplicates Z: 12 6.992 2.017 0.103 0.422 0.909 0.364 CB 1.130 10 residues pruned to eliminate duplicates Z: 11 15.855 2.052 0.553 0.785 0.900 0.600 N 1.360 11 residues pruned to eliminate duplicates Z: 11 12.472 2.033 0.257 0.826 0.900 0.500 CB 1.292 11 residues pruned to eliminate duplicates Z: 17 12.886 1.979 0.375 0.568 0.938 0.438 CB 1.181 17 residues pruned to eliminate duplicates Z: 9 12.789 2.126 0.335 0.872 0.750 0.750 N 1.549 9 residues pruned to eliminate duplicates Z: 17 13.469 1.976 0.320 0.554 1.000 0.500 CB 1.225 17 residues pruned to eliminate duplicates Z: 9 13.051 2.013 0.290 0.858 1.000 0.750 CB 1.309 9 residues pruned to eliminate duplicates Z: 10 11.265 1.742 0.699 0.720 1.000 0.778 CB 1.039 10 residues pruned to eliminate duplicates Z: 8 4.563 1.658 0.009 0.462 0.857 0.429 CB 1.250 Z: 7 5.874 1.666 0.690 0.518 1.000 0.667 N 0.836 14 residues pruned to eliminate duplicates Z: 12 14.812 1.730 0.720 0.631 1.000 0.455 CB 1.328 15 residues pruned to eliminate duplicates Z: 7 10.291 2.058 0.458 0.713 1.000 0.500 CB 1.154 7 residues pruned to eliminate duplicates Z: 12 10.967 1.821 0.403 0.503 0.909 0.455 CB 1.419 12 residues pruned to eliminate duplicates Z: 8 13.808 2.009 0.519 0.757 0.857 0.429 CB 1.587 9 residues pruned to eliminate duplicates Z: 7 11.648 2.060 0.526 0.830 1.000 0.667 CB 1.138 7 residues pruned to eliminate duplicates Z: 10 10.104 1.796 0.356 0.620 0.889 0.556 CB 1.390 10 residues pruned to eliminate duplicates Z: 6 4.190 2.013 -0.068 0.253 1.000 0.600 CB 1.326 6 residues pruned to eliminate duplicates Z: 18 6.202 1.770 0.219 0.152 0.765 0.412 N 1.399 18 residues pruned to eliminate duplicates Z: 7 3.543 1.865 -0.018 0.216 0.833 0.500 N 1.323 7 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 6 D: 9 E: 9 F: 6 G: 12 H: 6 I: 6 J: 7 K: 6 L: 7 M: 8 N: 7 O: 11 P: 17 Q: 9 R: 9 S: 13 T: 15 U: 17 V: 11 W: 24 CC for partial structure against native data = 12.80 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.500, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, 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) 3015 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 559 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 8.308 2.056 0.089 0.772 0.778 0.444 N 1.250 B: 7 11.152 2.020 0.325 0.650 1.000 0.333 CA 1.479 C: 13 8.655 1.796 0.411 0.496 0.750 0.417 CB 1.320 D: 9 7.722 1.831 0.541 0.517 0.750 0.500 N 1.268 E: 6 4.292 1.913 0.343 0.471 0.600 0.600 N 1.283 6 residues pruned to eliminate duplicates F: 6 11.507 2.139 0.298 0.817 0.800 0.800 N 1.760 6 residues pruned to eliminate duplicates G: 7 12.400 2.014 0.584 0.835 0.833 0.500 CB 1.427 H: 6 4.899 1.696 0.353 0.563 1.000 0.600 N 0.898 I: 6 2.651 1.390 0.354 0.360 0.600 0.600 O 1.222 J: 11 8.898 1.986 0.155 0.491 0.900 0.800 CB 1.374 K: 18 7.494 1.826 0.204 0.319 0.765 0.471 CB 1.319 8 residues pruned to eliminate duplicates L: 10 8.180 2.033 0.251 0.573 0.889 0.556 CB 1.124 11 residues pruned to eliminate duplicates M: 8 9.177 1.845 0.575 0.759 0.857 0.714 CB 1.106 N: 16 10.927 1.822 0.552 0.459 0.867 0.733 CB 1.201 O: 10 4.213 1.903 -0.047 0.439 0.778 0.556 CB 1.060 P: 7 9.777 1.952 0.292 0.755 0.833 0.667 N 1.513 7 residues pruned to eliminate duplicates Q: 9 5.452 1.955 0.054 0.184 0.875 0.250 N 1.564 9 residues pruned to eliminate duplicates R: 11 5.298 1.721 0.363 0.432 0.800 0.300 CB 0.959 S: 7 13.741 2.043 0.749 0.808 1.000 0.667 CB 1.200 T: 6 3.222 1.610 0.204 0.559 0.800 0.600 CB 0.878 U: 8 7.472 1.999 -0.049 0.632 0.857 0.714 N 1.531 8 residues pruned to eliminate duplicates V: 6 5.481 1.535 0.554 0.770 0.800 0.600 N 1.011 W: 16 11.001 2.068 0.655 0.425 0.867 0.467 CB 1.036 9 residues pruned to eliminate duplicates X: 6 4.892 1.667 0.690 0.448 0.800 0.400 O 1.024 Y: 10 15.416 2.116 0.532 0.648 0.889 0.667 CA 1.553 Z: 7 2.224 1.345 0.388 0.400 0.833 0.333 CB 0.648 Z: 17 9.554 1.927 0.309 0.463 0.750 0.438 CB 1.311 15 residues pruned to eliminate duplicates 6 1.862 1.516 0.452 0.299 0.600 0.400 N 0.789 ? Z: 9 9.292 2.034 0.201 0.486 0.875 0.500 CB 1.558 9 residues pruned to eliminate duplicates Z: 8 8.032 2.184 0.403 0.548 0.857 0.714 CB 1.103 Z: 8 5.963 2.015 0.262 0.412 0.714 0.286 N 1.360 8 residues pruned to eliminate duplicates Z: 6 2.960 1.564 0.003 0.377 1.000 0.600 CB 0.961 Z: 6 2.545 1.755 -0.165 0.300 0.800 0.600 CB 1.214 Z: 9 5.796 2.003 0.110 0.488 0.625 0.375 O 1.492 9 residues pruned to eliminate duplicates Z: 6 3.882 1.999 0.415 0.593 0.600 0.600 CB 0.936 6 residues pruned to eliminate duplicates 6 1.980 1.682 -0.218 0.525 0.800 0.400 CB 0.821 ? Z: 8 4.011 1.740 0.040 0.434 0.857 0.429 CB 1.046 Z: 8 7.257 1.941 0.068 0.577 0.857 0.714 O 1.433 8 residues pruned to eliminate duplicates Z: 6 15.897 2.309 0.340 0.803 1.000 0.400 CB 1.763 8 residues pruned to eliminate duplicates Z: 9 10.608 2.128 0.365 0.527 0.875 0.625 CB 1.437 11 residues pruned to eliminate duplicates Z: 12 14.917 2.179 0.379 0.556 1.000 0.636 CB 1.418 18 residues pruned to eliminate duplicates Z: 12 4.352 1.652 0.134 0.382 0.727 0.455 CB 1.092 Z: 6 8.368 1.952 0.453 0.637 0.800 0.600 CA 1.450 6 residues pruned to eliminate duplicates Z: 7 2.445 1.393 0.911 0.350 0.667 0.333 CB 0.662 Z: 13 5.848 1.907 0.646 0.231 0.667 0.250 CB 1.103 23 residues pruned to eliminate duplicates Z: 13 10.160 1.873 0.368 0.504 0.917 0.417 CB 1.244 Z: 7 3.742 1.658 0.458 0.362 0.667 0.167 N 1.100 Z: 7 2.971 1.691 0.144 0.363 0.667 0.333 N 1.089 Z: 6 5.575 1.476 0.073 0.859 1.000 1.000 N 1.158 Z: 11 2.507 1.663 -0.017 0.311 0.700 0.400 CB 0.854 Z: 9 3.562 1.504 0.281 0.411 1.000 0.375 CB 0.717 6 1.545 1.463 0.446 0.295 0.600 0.400 N 0.684 ? Z: 6 3.010 1.485 0.649 0.588 0.800 0.600 CB 0.632 6 residues pruned to eliminate duplicates Z: 6 3.116 1.652 0.145 0.608 0.800 0.600 CB 0.831 Z: 8 3.589 1.658 0.215 0.366 0.714 0.429 CB 1.089 6 1.528 1.553 0.223 0.163 0.800 0.400 CB 0.679 ? Z: 9 3.217 1.831 -0.056 0.375 1.000 0.250 CB 0.752 Z: 8 7.614 1.821 0.568 0.553 0.714 0.571 N 1.340 8 residues pruned to eliminate duplicates Z: 8 5.589 1.671 0.602 0.440 0.857 0.286 CB 0.979 Z: 6 6.411 1.583 0.640 0.299 1.000 0.600 O 1.382 Z: 6 7.838 2.065 -0.032 0.637 1.000 0.400 CB 1.543 Z: 12 10.671 1.947 0.516 0.782 0.818 0.727 N 1.040 7 residues pruned to eliminate duplicates Z: 6 7.839 1.670 0.439 0.546 1.000 0.600 CB 1.394 Z: 6 3.793 1.877 0.216 0.368 0.800 0.800 CB 1.070 6 0.698 1.339 0.758 0.299 0.600 0.400 CB 0.277 ? 6 0.948 1.452 0.389 0.299 0.400 0.400 CA 0.658 ? Z: 9 2.067 1.453 0.445 0.197 0.625 0.375 N 0.799 Z: 6 3.306 1.340 0.761 0.300 0.800 0.600 N 0.979 Z: 11 4.127 1.534 0.203 0.262 0.900 0.400 N 1.032 Z: 7 2.244 1.882 0.016 0.248 0.833 0.333 N 0.768 7 residues pruned to eliminate duplicates Z: 9 4.237 1.414 0.248 0.390 0.875 0.625 CB 1.090 Z: 6 3.707 1.619 0.308 0.551 0.800 0.400 O 0.931 6 residues pruned to eliminate duplicates Z: 6 2.332 1.827 0.440 0.100 0.600 0.400 N 1.101 Z: 7 6.992 1.899 0.161 0.849 1.000 0.833 CB 0.960 6 residues pruned to eliminate duplicates Z: 6 5.727 1.595 0.247 0.834 1.000 0.800 O 0.966 6 residues pruned to eliminate duplicates Z: 16 5.957 1.687 0.373 0.342 0.800 0.267 CB 0.985 16 residues pruned to eliminate duplicates Z: 10 8.422 1.602 0.461 0.476 0.889 0.556 N 1.384 Z: 9 3.804 1.354 0.560 0.374 0.625 0.250 O 1.166 Z: 6 2.682 1.765 0.199 0.121 0.800 0.200 CB 1.141 Z: 7 3.257 1.267 0.579 0.411 0.833 0.667 CB 0.876 6 0.850 1.315 0.140 0.434 1.000 0.800 CB 0.271 ? Z: 7 3.447 1.741 0.427 0.242 0.833 0.667 CB 0.916 Z: 7 4.036 1.533 0.639 0.289 0.833 0.333 CB 0.997 Z: 7 2.718 1.234 0.455 0.318 0.833 0.333 N 0.907 Z: 6 3.978 1.863 0.383 0.502 0.800 0.800 CB 0.862 Z: 8 4.596 1.768 0.551 0.281 0.857 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 6 2.274 1.401 0.584 0.289 0.800 0.800 CB 0.726 Z: 12 4.616 1.759 0.022 0.410 0.909 0.364 CB 0.936 20 residues pruned to eliminate duplicates Z: 6 5.799 1.723 0.454 0.564 0.800 0.400 N 1.216 Z: 10 5.072 1.432 0.957 0.291 0.889 0.556 N 0.857 Z: 6 5.059 1.666 0.624 0.650 0.600 0.400 CB 1.211 Z: 6 4.020 1.368 0.662 0.391 1.000 0.600 CB 0.888 Z: 6 5.027 1.171 0.751 0.780 1.000 1.000 N 0.857 Z: 12 11.664 1.737 0.962 0.500 0.818 0.636 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 4.224 1.586 0.629 0.657 1.000 0.800 CB 0.632 Z: 8 2.701 1.408 0.329 0.313 0.714 0.429 CB 0.939 Z: 6 8.476 1.692 0.549 0.658 1.000 0.800 O 1.249 Z: 6 4.157 1.513 0.688 0.465 0.800 0.600 N 0.943 Z: 10 3.805 1.599 0.536 0.217 0.556 0.222 CB 1.297 Z: 8 7.906 1.606 0.367 0.440 1.000 0.429 CA 1.449 6 residues pruned to eliminate duplicates Z: 6 11.600 1.709 0.844 0.781 1.000 0.600 O 1.286 6 1.488 1.534 0.363 0.130 0.600 0.600 CB 0.842 ? Z: 7 2.855 1.475 0.151 0.349 0.667 0.333 CB 1.213 Z: 7 2.980 1.328 0.225 0.391 1.000 0.333 CB 0.840 Z: 6 5.557 1.675 0.669 0.518 0.800 0.600 CB 1.092 Z: 6 2.697 1.460 0.252 0.485 0.800 0.600 N 0.837 Z: 13 5.001 1.877 0.141 0.366 0.750 0.417 CB 1.038 Z: 7 3.990 1.642 0.523 0.235 0.833 0.333 CB 1.063 Z: 12 3.709 1.425 0.156 0.536 0.818 0.727 N 0.801 12 residues pruned to eliminate duplicates 8 1.844 1.108 0.424 0.465 0.571 0.429 O 0.801 ? Z: 8 3.208 1.515 0.371 0.179 0.714 0.143 CB 1.204 Z: 6 7.106 1.582 0.458 0.726 1.000 0.800 N 1.123 Z: 6 2.656 1.137 0.326 0.412 1.000 0.800 CB 0.864 Z: 6 2.221 1.136 0.722 0.354 0.800 0.400 CB 0.743 Z: 6 3.303 1.449 0.093 0.596 0.800 0.600 CB 1.064 Z: 6 4.636 1.630 0.467 0.552 0.800 0.600 N 1.031 6 residues pruned to eliminate duplicates 6 1.704 1.384 0.542 0.581 0.600 0.600 CB 0.551 ? Z: 7 7.281 1.634 0.512 0.535 1.000 0.667 N 1.162 7 residues pruned to eliminate duplicates 6 1.628 1.255 -0.022 0.442 1.000 0.400 CB 0.630 ? Z: 8 4.284 1.829 0.348 0.395 0.714 0.429 CB 1.027 Z: 8 4.419 1.433 0.845 0.263 0.714 0.429 N 1.158 Z: 10 14.156 1.955 0.628 0.761 0.778 0.667 CB 1.512 10 residues pruned to eliminate duplicates Z: 6 6.253 1.855 0.094 0.561 1.000 0.800 CB 1.299 6 residues pruned to eliminate duplicates Z: 6 3.672 1.222 0.906 0.404 1.000 0.400 CB 0.780 Z: 8 2.274 1.657 0.118 0.316 0.857 0.429 CB 0.663 Z: 6 2.264 1.224 0.157 0.382 1.000 0.800 CB 0.811 Using tripeptides from previous cycle as seeds Z: 6 3.096 1.243 0.816 0.450 0.800 0.800 C 0.807 5 residues pruned to eliminate duplicates Z: 6 3.491 1.316 0.525 0.372 1.000 0.200 O 0.892 6 1.649 1.381 0.267 0.171 1.000 0.400 CB 0.628 ? Z: 7 4.742 1.370 0.431 0.400 1.000 0.500 CB 1.097 8 residues pruned to eliminate duplicates Z: 7 4.167 1.505 0.057 0.502 1.000 0.833 N 1.067 6 residues pruned to eliminate duplicates Z: 6 5.283 1.779 0.797 0.335 0.800 0.200 N 1.106 Z: 8 6.165 1.439 0.502 0.638 1.000 0.286 CB 0.947 Z: 6 11.856 1.792 0.699 0.648 1.000 0.000 N 1.518 8 residues pruned to eliminate duplicates Z: 6 6.572 1.872 0.196 0.574 0.800 0.200 O 1.528 6 residues pruned to eliminate duplicates Z: 8 6.262 1.655 0.224 0.463 1.000 0.143 CB 1.213 8 residues pruned to eliminate duplicates Z: 9 14.520 1.860 0.575 0.697 1.000 0.625 CB 1.465 12 residues pruned to eliminate duplicates Z: 10 10.604 1.698 0.598 0.719 1.000 0.667 CB 1.068 9 residues pruned to eliminate duplicates Z: 9 13.692 1.915 0.441 0.841 1.000 1.000 CB 1.308 10 residues pruned to eliminate duplicates Z: 10 16.742 1.951 0.491 0.825 1.000 0.889 CB 1.448 9 residues pruned to eliminate duplicates Z: 8 11.873 1.954 0.698 0.736 1.000 0.571 CB 1.094 8 residues pruned to eliminate duplicates Z: 9 9.596 1.756 0.710 0.618 0.875 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 9 16.628 1.921 0.746 0.794 1.000 0.375 N 1.355 9 residues pruned to eliminate duplicates Z: 9 16.478 1.930 0.809 0.737 1.000 0.750 N 1.350 10 residues pruned to eliminate duplicates Z: 9 9.945 1.902 0.529 0.679 0.750 0.500 N 1.368 9 residues pruned to eliminate duplicates Z: 9 5.334 2.142 0.688 0.532 0.625 0.375 N 0.809 9 residues pruned to eliminate duplicates Z: 10 9.992 2.124 0.496 0.559 0.778 0.556 N 1.273 10 residues pruned to eliminate duplicates Z: 12 9.068 2.117 0.262 0.550 0.818 0.273 CB 1.191 12 residues pruned to eliminate duplicates Z: 9 8.108 2.243 0.399 0.471 0.750 0.375 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 6.758 2.107 0.317 0.481 0.727 0.364 CB 1.029 12 residues pruned to eliminate duplicates Z: 15 13.797 2.123 0.678 0.427 0.929 0.500 CB 1.203 16 residues pruned to eliminate duplicates Z: 9 9.079 1.706 0.676 0.741 0.875 0.625 CB 1.033 Z: 8 3.148 1.856 0.248 0.347 0.571 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 15 7.260 2.054 0.417 0.315 0.857 0.571 CB 0.955 26 residues pruned to eliminate duplicates Z: 8 15.003 2.079 0.583 0.788 0.857 0.429 N 1.560 14 residues pruned to eliminate duplicates Z: 7 16.315 2.190 0.580 0.664 1.000 0.500 N 1.654 8 residues pruned to eliminate duplicates Z: 8 15.089 2.009 0.739 0.685 0.857 0.286 CB 1.607 8 residues pruned to eliminate duplicates Z: 7 12.690 2.071 0.232 0.758 1.000 0.667 N 1.614 7 residues pruned to eliminate duplicates Z: 8 6.773 2.080 0.190 0.425 0.714 0.143 N 1.566 8 residues pruned to eliminate duplicates Z: 6 5.835 2.254 0.843 0.460 0.600 0.400 CB 1.090 6 residues pruned to eliminate duplicates Z: 8 10.642 2.122 0.439 0.562 0.857 0.571 CB 1.447 7 residues pruned to eliminate duplicates Z: 6 4.086 1.329 0.738 0.618 1.000 0.400 CB 0.707 Z: 8 4.748 1.594 0.235 0.348 1.000 0.714 CB 1.075 10 residues pruned to eliminate duplicates Z: 9 3.978 1.521 0.090 0.475 0.875 0.375 CB 0.994 10 residues pruned to eliminate duplicates Z: 6 4.018 1.473 0.352 0.633 0.800 0.800 CB 0.995 6 residues pruned to eliminate duplicates Z: 13 5.237 1.761 0.055 0.193 0.917 0.417 CB 1.282 Z: 7 6.045 2.101 -0.076 0.437 1.000 0.333 CB 1.357 8 residues pruned to eliminate duplicates Z: 6 6.751 1.724 0.722 0.771 1.000 0.600 CB 0.800 4 residues pruned to eliminate duplicates Z: 6 4.014 1.745 1.058 0.544 0.800 0.800 CB 0.599 5 residues pruned to eliminate duplicates Z: 7 5.394 1.666 0.804 0.542 0.667 0.500 CB 1.056 Z: 7 4.191 1.733 0.469 0.293 0.833 0.167 CB 1.017 10 residues pruned to eliminate duplicates Z: 7 5.406 1.966 0.284 0.425 0.833 0.000 CB 1.135 7 residues pruned to eliminate duplicates Z: 14 10.399 2.160 0.275 0.440 0.769 0.385 CB 1.449 14 residues pruned to eliminate duplicates Z: 18 12.519 2.048 0.286 0.471 0.941 0.588 CB 1.262 18 residues pruned to eliminate duplicates Z: 6 10.268 2.156 0.241 0.774 1.000 0.800 CB 1.347 6 residues pruned to eliminate duplicates Z: 11 10.017 2.148 0.270 0.469 0.800 0.500 CB 1.497 11 residues pruned to eliminate duplicates Z: 17 15.265 2.137 0.300 0.566 0.938 0.375 CB 1.374 16 residues pruned to eliminate duplicates Z: 12 18.874 2.023 0.441 0.841 1.000 0.636 N 1.455 12 residues pruned to eliminate duplicates Z: 12 15.953 2.016 0.522 0.716 0.909 0.727 N 1.418 12 residues pruned to eliminate duplicates Z: 18 13.337 2.048 0.381 0.518 0.882 0.412 CB 1.273 18 residues pruned to eliminate duplicates Z: 19 15.419 2.028 0.292 0.569 0.944 0.556 N 1.374 19 residues pruned to eliminate duplicates Z: 11 17.922 2.177 0.502 0.771 0.900 0.900 N 1.515 11 residues pruned to eliminate duplicates Z: 6 6.421 1.883 0.810 0.542 0.800 0.800 CB 1.011 6 residues pruned to eliminate duplicates Z: 13 11.062 1.841 0.290 0.552 0.917 0.500 CB 1.395 8 residues pruned to eliminate duplicates Z: 6 4.988 1.617 0.468 0.450 1.000 1.000 N 0.989 7 residues pruned to eliminate duplicates Z: 11 13.422 1.915 0.444 0.675 1.000 0.900 CB 1.307 9 residues pruned to eliminate duplicates Z: 8 12.728 1.989 0.563 0.740 1.000 0.857 CB 1.249 8 residues pruned to eliminate duplicates Z: 8 9.030 1.937 0.724 0.781 0.714 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 12 12.945 1.906 0.718 0.443 0.909 0.455 CB 1.390 12 residues pruned to eliminate duplicates Z: 9 11.295 1.805 0.649 0.723 0.875 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 10 14.231 2.092 0.409 0.524 1.000 0.444 CB 1.571 10 residues pruned to eliminate duplicates Z: 12 4.844 1.593 0.010 0.320 0.909 0.636 CB 1.219 6 1.702 1.634 -0.182 0.100 0.800 0.400 CB 1.186 ? Z: 11 7.110 1.775 0.343 0.429 0.800 0.300 CA 1.269 7 residues pruned to eliminate duplicates Z: 7 7.174 1.606 0.691 0.535 0.833 0.500 CA 1.250 7 residues pruned to eliminate duplicates Z: 9 3.452 2.017 0.039 0.305 0.625 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 11 4.281 1.990 0.164 0.292 0.600 0.200 CB 1.229 11 residues pruned to eliminate duplicates Z: 13 11.182 1.980 0.547 0.549 0.833 0.417 CB 1.205 28 residues pruned to eliminate duplicates Z: 11 14.448 2.061 0.377 0.592 0.900 0.600 N 1.638 11 residues pruned to eliminate duplicates Z: 10 12.921 2.098 0.610 0.485 0.778 0.333 CB 1.664 10 residues pruned to eliminate duplicates Z: 13 16.036 1.936 0.705 0.574 0.833 0.500 CB 1.567 9 residues pruned to eliminate duplicates Z: 11 9.988 1.899 0.046 0.730 0.900 0.700 CA 1.437 11 residues pruned to eliminate duplicates Z: 11 10.116 1.945 0.458 0.514 0.800 0.400 CA 1.390 11 residues pruned to eliminate duplicates Z: 6 7.714 2.084 0.132 0.704 1.000 0.800 CA 1.214 6 residues pruned to eliminate duplicates 200 residues left after pruning, divided into chains as follows: A: 11 B: 10 C: 6 D: 6 E: 8 F: 7 G: 6 H: 7 I: 6 J: 12 K: 6 L: 6 M: 8 N: 11 O: 8 P: 14 Q: 11 R: 19 S: 12 T: 7 U: 19 CC for partial structure against native data = 11.52 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.463, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.585, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.586, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.587, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2984 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 578 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.480 2.286 0.575 0.643 0.714 0.429 CB 1.605 B: 6 18.612 2.379 0.401 0.741 1.000 0.400 N 2.013 C: 12 16.019 1.982 0.646 0.789 0.909 0.818 CB 1.264 D: 11 9.678 2.205 0.176 0.377 0.900 0.700 CB 1.494 E: 7 7.499 1.747 0.842 0.607 0.833 0.667 N 1.031 F: 9 10.729 2.265 0.271 0.665 1.000 0.625 CB 1.130 9 residues pruned to eliminate duplicates G: 7 6.683 2.168 0.153 0.636 0.833 0.500 CB 1.153 H: 7 7.135 1.984 -0.068 0.662 0.833 0.667 O 1.626 I: 11 8.896 2.218 0.059 0.387 0.900 0.700 CB 1.499 11 residues pruned to eliminate duplicates J: 8 7.626 2.052 0.346 0.535 0.857 0.857 CB 1.176 K: 7 8.001 1.886 0.221 0.795 1.000 0.500 CB 1.095 L: 12 8.826 2.019 0.166 0.250 0.909 0.545 N 1.658 M: 6 2.987 1.586 0.811 0.292 0.600 0.400 CB 0.979 N: 12 17.070 1.990 0.387 0.703 1.000 0.636 CB 1.550 O: 6 2.401 1.585 0.160 0.301 0.800 0.400 CB 0.912 P: 11 20.429 2.029 0.536 0.719 1.000 0.300 CB 1.701 12 residues pruned to eliminate duplicates Q: 7 7.384 1.849 0.082 0.780 0.833 0.667 CB 1.412 7 residues pruned to eliminate duplicates R: 12 4.028 1.821 0.551 0.226 0.636 0.364 CB 0.931 S: 8 5.079 2.009 0.211 0.377 0.857 0.714 CB 1.050 T: 14 6.142 1.828 0.314 0.307 0.692 0.385 CB 1.269 U: 11 16.052 2.125 0.342 0.848 1.000 0.800 CB 1.321 11 residues pruned to eliminate duplicates V: 10 7.480 2.182 -0.107 0.455 0.889 0.778 CB 1.508 10 residues pruned to eliminate duplicates W: 12 5.860 1.922 0.180 0.358 0.727 0.455 CB 1.250 X: 8 11.841 1.727 0.690 0.616 1.000 0.571 CB 1.374 Y: 7 5.573 1.799 0.192 0.691 0.833 0.667 CB 1.069 7 residues pruned to eliminate duplicates Z: 11 11.212 1.945 0.323 0.711 1.000 0.800 CB 1.138 11 residues pruned to eliminate duplicates Z: 9 9.487 1.839 0.430 0.782 0.750 0.750 CB 1.326 8 residues pruned to eliminate duplicates Z: 6 6.236 1.976 0.518 0.505 0.800 0.600 CB 1.156 Z: 6 6.399 2.016 0.506 0.685 0.800 0.800 CB 0.994 5 residues pruned to eliminate duplicates Z: 12 5.382 2.012 0.021 0.399 0.818 0.545 CB 1.073 11 residues pruned to eliminate duplicates Z: 8 5.725 1.771 0.340 0.432 0.714 0.571 O 1.369 7 residues pruned to eliminate duplicates Z: 8 12.833 2.059 0.254 0.804 1.000 0.714 N 1.441 Z: 13 6.785 1.816 0.213 0.427 0.833 0.333 CB 1.151 Z: 7 7.997 1.986 0.554 0.519 0.667 0.333 CB 1.557 7 residues pruned to eliminate duplicates Z: 8 9.331 1.761 0.202 0.623 1.000 0.857 CB 1.484 8 residues pruned to eliminate duplicates Z: 6 7.184 1.973 0.343 0.441 0.800 0.600 N 1.611 4 residues pruned to eliminate duplicates Z: 10 6.846 1.932 0.226 0.493 0.667 0.556 CB 1.455 10 residues pruned to eliminate duplicates Z: 13 4.433 1.786 0.223 0.306 0.667 0.333 CB 1.090 Z: 9 10.729 2.084 0.298 0.410 0.875 0.500 N 1.761 11 residues pruned to eliminate duplicates Z: 9 5.234 1.795 0.397 0.368 0.750 0.375 CB 1.133 Z: 6 3.883 1.744 0.421 0.444 0.600 0.600 N 1.238 Z: 11 14.690 2.130 0.274 0.847 0.900 0.800 CB 1.412 11 residues pruned to eliminate duplicates Z: 6 11.314 2.010 0.261 0.693 1.000 1.000 O 1.674 6 residues pruned to eliminate duplicates Z: 7 3.745 1.627 0.260 0.388 0.667 0.333 CB 1.260 Z: 9 5.067 1.676 0.335 0.255 0.750 0.375 CB 1.414 9 residues pruned to eliminate duplicates Z: 8 15.585 1.875 0.998 0.802 1.000 0.857 N 1.208 Z: 7 8.421 2.149 0.271 0.729 0.833 0.667 CB 1.229 8 residues pruned to eliminate duplicates Z: 8 5.922 1.836 0.537 0.222 0.714 0.571 O 1.539 12 residues pruned to eliminate duplicates Z: 6 2.270 1.286 0.504 0.794 1.000 0.800 CB 0.406 Z: 7 6.057 2.037 0.414 0.287 0.667 0.333 N 1.635 Z: 10 2.510 1.782 0.419 0.284 0.556 0.444 CB 0.760 10 residues pruned to eliminate duplicates Z: 12 13.571 1.894 0.664 0.711 0.909 0.364 CB 1.179 12 residues pruned to eliminate duplicates Z: 7 4.538 1.626 0.438 0.395 0.833 0.500 CB 1.063 7 residues pruned to eliminate duplicates Z: 6 7.351 2.002 0.706 0.832 0.800 0.800 CB 0.903 Z: 7 10.224 1.589 0.682 0.697 1.000 0.667 O 1.305 7 residues pruned to eliminate duplicates Z: 7 9.130 1.841 0.556 0.818 0.833 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 7 5.565 1.547 0.388 0.494 1.000 0.500 CB 1.064 Z: 7 7.140 1.944 0.375 0.419 0.833 0.500 CB 1.423 Z: 11 5.956 1.940 0.058 0.396 0.900 0.300 CB 1.139 11 residues pruned to eliminate duplicates Z: 6 6.231 1.838 0.477 0.595 0.800 0.600 CB 1.172 Z: 10 9.010 2.071 0.215 0.316 0.889 0.333 CB 1.646 10 residues pruned to eliminate duplicates Z: 7 3.762 1.588 0.599 0.256 0.667 0.333 O 1.200 Z: 10 7.688 1.915 0.562 0.459 0.778 0.333 CB 1.148 9 residues pruned to eliminate duplicates Z: 11 6.925 1.966 0.353 0.217 0.900 0.500 CB 1.275 12 residues pruned to eliminate duplicates Z: 6 6.279 1.663 0.425 0.572 0.800 0.600 CB 1.382 Z: 13 12.728 1.819 0.347 0.840 0.917 0.750 CB 1.221 13 residues pruned to eliminate duplicates Z: 10 12.265 1.966 0.697 0.595 0.778 0.556 CB 1.439 10 residues pruned to eliminate duplicates Z: 8 3.492 1.393 0.364 0.716 0.714 0.571 O 0.800 Z: 11 4.183 1.765 0.111 0.295 0.800 0.500 CB 1.061 9 residues pruned to eliminate duplicates Z: 6 6.913 1.820 0.518 0.504 0.800 0.400 N 1.393 Z: 6 2.554 1.481 0.246 0.756 0.800 0.600 CB 0.616 Z: 9 5.776 1.571 0.216 0.750 1.000 0.750 CB 0.855 Z: 8 7.068 1.884 0.035 0.704 0.857 0.429 CB 1.327 8 residues pruned to eliminate duplicates Z: 7 4.551 1.522 0.468 0.659 0.667 0.500 CB 1.076 7 residues pruned to eliminate duplicates Z: 6 4.845 1.592 0.505 0.679 0.800 0.600 O 0.959 6 residues pruned to eliminate duplicates 6 1.658 1.489 0.134 0.186 0.600 0.400 CB 1.066 ? Z: 8 2.406 1.873 0.354 0.229 0.429 0.286 N 1.148 8 residues pruned to eliminate duplicates Z: 6 7.726 1.976 0.487 0.454 0.800 0.400 O 1.541 6 residues pruned to eliminate duplicates Z: 6 13.387 2.302 0.254 0.726 1.000 0.800 CB 1.691 6 residues pruned to eliminate duplicates Z: 7 5.113 1.461 0.422 0.669 0.833 0.667 CB 1.031 Z: 7 4.328 1.798 0.577 0.245 0.667 0.333 N 1.256 6 residues pruned to eliminate duplicates Z: 8 6.743 1.631 0.541 0.290 1.000 0.429 CB 1.283 7 residues pruned to eliminate duplicates Z: 7 6.244 2.006 0.369 0.517 0.833 0.500 CB 1.095 Z: 10 5.267 1.487 0.614 0.372 0.778 0.556 CB 1.078 8 residues pruned to eliminate duplicates Z: 6 6.106 1.889 0.366 0.639 0.800 0.800 CB 1.162 6 residues pruned to eliminate duplicates Z: 10 11.418 1.699 0.788 0.727 0.889 0.333 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 6.836 1.747 0.303 0.687 1.000 0.400 CB 1.132 Z: 7 5.190 1.900 0.253 0.583 0.833 0.500 CB 0.986 7 residues pruned to eliminate duplicates Z: 8 6.452 1.942 0.297 0.400 0.857 0.571 CB 1.255 7 residues pruned to eliminate duplicates Z: 12 7.266 2.062 0.373 0.318 0.818 0.455 CB 1.157 12 residues pruned to eliminate duplicates Z: 11 3.153 1.708 0.821 0.286 0.700 0.300 CB 0.583 Z: 8 8.550 1.731 0.205 0.538 1.000 0.571 N 1.492 Z: 18 7.427 1.810 0.272 0.352 0.765 0.353 CB 1.201 4 residues pruned to eliminate duplicates Z: 11 7.584 1.743 0.313 0.334 0.900 0.500 CB 1.396 8 residues pruned to eliminate duplicates Z: 9 5.359 2.047 0.226 0.316 0.875 0.625 CB 1.057 Z: 7 7.312 1.774 0.574 0.463 0.833 0.500 CB 1.332 7 residues pruned to eliminate duplicates Z: 11 15.039 2.049 0.373 0.846 1.000 0.800 CB 1.256 11 residues pruned to eliminate duplicates Z: 12 7.714 2.061 0.467 0.309 0.636 0.545 CB 1.495 9 residues pruned to eliminate duplicates Z: 6 3.916 1.931 0.091 0.518 0.800 0.600 CB 1.021 Z: 6 5.177 1.718 0.357 0.780 0.800 0.600 CB 0.970 6 residues pruned to eliminate duplicates Z: 9 6.179 1.789 0.417 0.372 1.000 0.375 CB 0.989 9 residues pruned to eliminate duplicates Z: 6 7.523 1.583 0.785 0.656 1.000 0.600 CB 1.030 Z: 7 3.467 2.055 -0.166 0.370 0.833 0.333 CB 1.139 7 residues pruned to eliminate duplicates Z: 8 4.160 1.744 0.339 0.358 0.714 0.571 CB 1.099 8 residues pruned to eliminate duplicates Z: 11 5.201 1.796 0.237 0.272 0.800 0.200 CB 1.198 11 residues pruned to eliminate duplicates Z: 8 4.213 1.950 0.033 0.615 0.714 0.714 N 0.993 8 residues pruned to eliminate duplicates Z: 17 9.944 1.778 0.383 0.505 0.812 0.500 N 1.238 8 residues pruned to eliminate duplicates Z: 7 5.483 1.682 0.100 0.469 1.000 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 7 4.544 1.915 0.193 0.346 0.833 0.500 CB 1.152 Z: 10 6.631 1.886 0.512 0.381 0.778 0.556 N 1.131 8 residues pruned to eliminate duplicates Z: 7 8.822 1.965 1.188 0.685 1.000 0.500 CB 0.707 7 residues pruned to eliminate duplicates 7 1.770 1.449 0.042 0.246 0.667 0.500 C 0.961 ? Z: 6 5.052 1.494 0.387 0.675 0.800 0.200 N 1.160 6 residues pruned to eliminate duplicates Z: 6 5.170 1.742 0.599 0.564 0.800 0.800 CB 0.975 Z: 6 4.580 1.422 0.581 0.421 0.800 0.800 CB 1.237 Z: 7 5.229 2.019 0.208 0.643 0.833 0.333 CB 0.919 7 residues pruned to eliminate duplicates Z: 8 3.389 1.536 0.282 0.189 0.714 0.571 CB 1.321 6 1.164 1.478 -0.107 0.293 0.600 0.200 O 0.829 ? Z: 6 3.058 1.767 0.502 0.325 0.600 0.400 N 1.040 Z: 6 3.088 1.598 0.444 0.493 0.800 0.800 CB 0.753 6 1.964 1.121 1.080 0.474 0.800 0.600 N 0.483 ? Z: 6 2.731 1.460 0.698 0.297 0.800 0.600 CB 0.773 6 0.890 1.833 0.070 0.488 0.800 0.800 CB 0.257 ? Z: 10 3.044 1.772 0.371 0.367 0.556 0.444 CB 0.867 8 residues pruned to eliminate duplicates Z: 9 2.957 1.564 0.521 0.352 0.625 0.375 CB 0.826 Z: 8 3.833 1.164 0.297 0.627 1.000 0.571 CB 0.852 Z: 6 6.624 1.960 -0.153 0.879 1.000 0.600 N 1.294 6 residues pruned to eliminate duplicates Z: 12 6.121 1.488 0.534 0.391 0.909 0.545 CB 0.998 Z: 6 4.681 1.297 0.597 0.637 1.000 0.400 CB 0.889 Z: 7 5.143 1.636 -0.021 0.458 1.000 0.333 CB 1.368 7 1.587 1.472 0.289 0.183 0.667 0.167 N 0.750 ? Z: 8 4.600 1.608 0.728 0.203 0.857 0.429 O 1.038 6 1.701 1.904 0.346 0.295 0.400 0.400 CB 0.934 ? Z: 8 7.306 1.602 0.285 0.760 1.000 0.571 CB 1.064 Z: 11 3.044 1.642 0.078 0.351 0.800 0.600 CB 0.799 10 residues pruned to eliminate duplicates 6 1.676 1.217 0.515 0.290 0.600 0.600 N 0.858 ? Z: 13 5.284 1.846 0.655 0.318 0.583 0.333 CB 1.045 13 residues pruned to eliminate duplicates Z: 7 10.571 2.290 0.176 0.534 0.833 0.333 N 1.862 7 residues pruned to eliminate duplicates Z: 6 4.299 1.588 0.445 0.464 0.800 0.200 N 1.086 6 0.788 1.228 -0.168 0.401 0.800 0.600 CB 0.478 ? Z: 6 2.445 1.624 0.212 0.398 0.800 0.200 CB 0.773 Z: 8 2.944 1.335 0.668 0.253 0.714 0.429 N 0.929 Z: 10 3.235 1.409 0.423 0.153 0.778 0.333 CB 1.059 Z: 7 2.528 1.593 0.120 0.215 0.667 0.333 CB 1.214 Z: 6 2.419 1.500 0.324 0.336 0.600 0.400 O 1.086 Z: 6 3.169 1.917 0.043 0.310 0.800 0.400 CB 1.094 5 residues pruned to eliminate duplicates Z: 8 2.569 1.247 0.768 0.176 0.714 0.429 CB 0.912 Z: 6 3.143 1.531 0.097 0.466 0.800 0.400 CB 1.083 6 residues pruned to eliminate duplicates 6 1.069 1.234 0.458 0.526 1.000 0.400 CB 0.259 ? 6 1.326 1.567 0.699 0.277 0.600 0.200 CB 0.477 ? Z: 9 3.681 1.383 0.727 0.303 0.625 0.625 N 1.086 Z: 13 6.229 1.575 0.309 0.333 0.917 0.500 CB 1.143 13 residues pruned to eliminate duplicates 6 1.733 1.400 0.308 0.289 0.600 0.400 CB 0.894 ? Z: 7 2.120 1.678 0.132 0.691 0.833 0.333 CB 0.459 7 residues pruned to eliminate duplicates Z: 6 2.523 1.167 0.442 0.449 0.800 0.600 CB 0.883 Z: 9 4.815 1.681 0.474 0.345 0.875 0.500 CB 0.929 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.100 1.746 0.322 0.583 1.000 0.500 N 1.486 Z: 7 7.244 1.518 0.752 0.597 0.833 0.333 N 1.216 6 residues pruned to eliminate duplicates Z: 6 3.679 1.610 0.584 0.340 0.800 0.200 N 0.960 6 residues pruned to eliminate duplicates Z: 9 4.154 1.582 0.427 0.414 0.750 0.125 CB 0.949 9 residues pruned to eliminate duplicates Z: 7 9.338 1.964 0.563 0.578 0.833 0.333 N 1.382 8 residues pruned to eliminate duplicates Z: 8 7.912 1.770 0.485 0.633 0.714 0.000 CB 1.406 7 residues pruned to eliminate duplicates Z: 10 5.710 1.481 0.543 0.665 0.667 0.444 CB 1.072 8 residues pruned to eliminate duplicates Z: 9 15.234 2.009 0.925 0.821 1.000 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 7 13.875 2.024 0.716 0.765 1.000 0.667 CB 1.290 7 residues pruned to eliminate duplicates Z: 9 11.444 1.981 0.908 0.735 0.750 0.375 CB 1.156 11 residues pruned to eliminate duplicates Z: 9 14.732 2.032 0.817 0.800 1.000 0.750 CB 1.085 9 residues pruned to eliminate duplicates Z: 8 16.384 2.088 0.852 0.824 1.000 0.571 CB 1.209 8 residues pruned to eliminate duplicates Z: 9 16.438 1.996 0.817 0.784 0.875 0.625 CB 1.427 9 residues pruned to eliminate duplicates Z: 11 9.101 2.004 0.549 0.423 0.800 0.300 CB 1.256 11 residues pruned to eliminate duplicates Z: 12 5.842 1.996 0.272 0.303 0.818 0.273 CB 1.055 12 residues pruned to eliminate duplicates Z: 12 6.640 1.968 0.374 0.342 0.727 0.364 CB 1.209 12 residues pruned to eliminate duplicates Z: 12 5.983 1.998 0.498 0.454 0.636 0.273 CB 0.992 12 residues pruned to eliminate duplicates Z: 13 9.135 2.135 0.393 0.477 0.750 0.250 CB 1.210 13 residues pruned to eliminate duplicates Z: 15 13.240 2.148 0.617 0.473 0.929 0.357 CB 1.127 26 residues pruned to eliminate duplicates Z: 7 10.687 1.729 0.919 0.679 1.000 0.333 CA 1.115 7 residues pruned to eliminate duplicates Z: 12 13.426 2.260 0.608 0.550 1.000 0.364 CB 1.061 12 residues pruned to eliminate duplicates Z: 13 11.866 2.101 0.444 0.601 0.833 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 12 13.851 1.822 0.863 0.707 0.818 0.364 N 1.246 6 residues pruned to eliminate duplicates Z: 10 14.304 1.940 0.766 0.739 0.889 0.444 CB 1.264 10 residues pruned to eliminate duplicates Z: 9 10.715 2.149 0.264 0.450 0.875 0.250 N 1.678 9 residues pruned to eliminate duplicates Z: 13 6.935 1.895 0.194 0.313 0.833 0.333 N 1.307 13 residues pruned to eliminate duplicates Z: 8 12.063 2.085 0.406 0.624 0.857 0.429 CB 1.615 8 residues pruned to eliminate duplicates Z: 7 14.537 2.107 0.347 0.732 1.000 0.667 N 1.697 7 residues pruned to eliminate duplicates Z: 13 9.484 2.082 0.072 0.371 0.917 0.500 N 1.537 37 residues pruned to eliminate duplicates Z: 7 3.505 1.592 0.508 0.352 0.833 0.667 CB 0.839 Z: 6 6.397 1.715 0.409 0.391 1.000 0.800 CA 1.329 4 residues pruned to eliminate duplicates Z: 6 9.923 1.693 1.035 0.489 1.000 0.800 O 1.303 5 residues pruned to eliminate duplicates Z: 6 3.723 1.664 0.644 0.860 1.000 1.000 CB 0.448 6 residues pruned to eliminate duplicates Z: 10 14.951 2.233 0.458 0.636 1.000 0.667 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 3.691 1.861 0.066 0.551 0.800 0.200 CB 0.989 6 residues pruned to eliminate duplicates Z: 22 11.392 1.862 0.393 0.371 0.905 0.286 N 1.215 22 residues pruned to eliminate duplicates Z: 6 4.902 2.003 0.227 0.362 1.000 0.000 N 1.035 6 residues pruned to eliminate duplicates Z: 12 6.753 2.021 0.166 0.443 0.818 0.364 CB 1.120 12 residues pruned to eliminate duplicates Z: 15 9.043 2.032 0.075 0.376 0.929 0.429 CB 1.360 15 residues pruned to eliminate duplicates Z: 11 9.617 1.779 0.492 0.492 0.900 0.400 CB 1.283 11 residues pruned to eliminate duplicates Z: 21 12.627 2.030 0.331 0.545 0.850 0.600 CB 1.176 21 residues pruned to eliminate duplicates Z: 7 9.132 1.856 0.546 0.745 1.000 0.667 CB 1.044 7 residues pruned to eliminate duplicates Z: 18 11.199 2.046 0.190 0.503 0.882 0.471 CB 1.260 18 residues pruned to eliminate duplicates Z: 23 13.745 2.033 0.240 0.534 0.909 0.500 CB 1.237 21 residues pruned to eliminate duplicates Z: 9 11.483 2.126 0.268 0.806 0.875 0.625 CB 1.317 9 residues pruned to eliminate duplicates Z: 17 13.193 2.130 0.249 0.542 0.875 0.438 CB 1.360 17 residues pruned to eliminate duplicates Z: 19 15.090 2.122 0.282 0.572 0.944 0.611 CB 1.292 19 residues pruned to eliminate duplicates Z: 11 14.427 2.161 0.147 0.872 1.000 1.000 CB 1.341 11 residues pruned to eliminate duplicates Z: 11 16.386 2.138 0.401 0.870 1.000 0.800 CB 1.263 11 residues pruned to eliminate duplicates Z: 6 4.115 1.709 0.467 0.493 1.000 0.600 N 0.739 Z: 11 14.000 1.946 0.457 0.623 1.000 0.800 CB 1.390 19 residues pruned to eliminate duplicates Z: 8 12.095 1.936 0.753 0.822 0.714 0.429 CB 1.427 8 residues pruned to eliminate duplicates Z: 12 16.117 2.086 0.367 0.563 1.000 0.364 N 1.603 13 residues pruned to eliminate duplicates Z: 9 13.322 1.846 0.382 0.812 1.000 0.750 CA 1.408 9 residues pruned to eliminate duplicates Z: 7 11.915 1.984 0.507 0.743 1.000 0.500 CB 1.309 7 residues pruned to eliminate duplicates Z: 7 17.858 2.312 0.683 0.653 1.000 0.333 CB 1.625 7 residues pruned to eliminate duplicates Z: 12 17.360 2.096 0.579 0.542 1.000 0.727 N 1.517 12 residues pruned to eliminate duplicates Z: 6 4.132 1.799 0.026 0.293 1.000 0.600 CB 1.264 9 residues pruned to eliminate duplicates Z: 16 14.698 1.949 0.765 0.545 0.733 0.533 CB 1.439 21 residues pruned to eliminate duplicates Z: 12 11.447 2.010 0.435 0.562 0.727 0.364 CB 1.550 12 residues pruned to eliminate duplicates Z: 12 6.680 2.079 0.239 0.399 0.818 0.364 CB 1.063 12 residues pruned to eliminate duplicates Z: 14 18.141 1.936 0.802 0.597 0.846 0.308 CB 1.554 14 residues pruned to eliminate duplicates Z: 21 16.298 2.071 0.408 0.484 0.850 0.350 CB 1.495 22 residues pruned to eliminate duplicates Z: 12 15.371 2.013 0.471 0.622 0.909 0.364 CB 1.534 12 residues pruned to eliminate duplicates Z: 18 13.560 2.046 0.336 0.468 0.824 0.412 CB 1.510 18 residues pruned to eliminate duplicates Z: 18 17.157 2.125 0.313 0.563 0.882 0.412 N 1.589 18 residues pruned to eliminate duplicates Z: 14 7.208 1.880 0.627 0.320 0.615 0.462 CB 1.294 14 residues pruned to eliminate duplicates Z: 12 10.648 1.960 0.567 0.387 0.818 0.364 CB 1.440 11 residues pruned to eliminate duplicates Z: 12 18.270 2.063 0.599 0.677 0.909 0.364 CB 1.561 17 residues pruned to eliminate duplicates Z: 12 11.163 1.973 0.807 0.461 0.636 0.273 CB 1.544 12 residues pruned to eliminate duplicates Z: 7 9.997 2.222 0.311 0.411 0.833 0.500 N 1.846 6 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 14 D: 11 E: 8 F: 7 G: 7 H: 7 I: 8 J: 9 K: 9 L: 15 M: 12 N: 9 O: 11 P: 23 Q: 12 R: 17 CC for partial structure against native data = 10.07 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.508, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.593, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3030 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 580 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.340 2.144 0.001 0.810 0.750 0.500 N 1.566 B: 8 17.260 2.046 0.974 0.617 0.857 0.286 CA 1.688 9 residues pruned to eliminate duplicates C: 10 11.026 1.959 0.421 0.697 0.889 0.556 CB 1.241 D: 9 3.358 1.898 -0.005 0.516 0.625 0.500 CB 0.990 E: 8 5.592 1.809 -0.142 0.572 0.857 0.429 CB 1.482 F: 11 6.682 1.830 0.358 0.398 0.800 0.400 CB 1.183 G: 8 9.669 1.971 0.071 0.807 0.857 0.714 N 1.544 H: 15 8.887 1.926 0.301 0.476 0.857 0.571 CB 1.134 3 residues pruned to eliminate duplicates I: 11 12.509 1.978 0.452 0.798 1.000 0.700 CB 1.061 11 residues pruned to eliminate duplicates J: 6 10.603 2.245 0.191 0.771 1.000 0.800 CB 1.396 K: 10 8.070 2.089 0.188 0.565 0.889 0.556 CB 1.145 12 residues pruned to eliminate duplicates L: 6 7.190 1.718 1.390 0.658 0.600 0.400 CB 1.127 M: 6 7.438 2.007 0.289 0.574 0.800 0.800 N 1.496 N: 11 4.170 1.686 0.425 0.320 0.600 0.200 CB 1.115 O: 7 11.750 2.130 0.675 0.850 1.000 0.833 CB 0.996 P: 8 6.326 1.797 0.887 0.343 0.571 0.286 CB 1.464 Q: 8 4.077 1.519 0.058 0.608 1.000 0.429 N 0.865 R: 8 16.259 2.030 1.015 0.846 0.857 0.714 CB 1.302 7 residues pruned to eliminate duplicates S: 8 4.331 1.798 -0.045 0.313 0.857 0.571 CB 1.368 T: 8 5.149 1.669 0.313 0.412 0.857 0.714 CB 1.137 U: 14 6.860 1.805 0.119 0.499 0.846 0.462 CB 1.115 6 residues pruned to eliminate duplicates V: 7 6.317 2.056 0.396 0.567 0.667 0.500 CB 1.263 W: 8 7.479 1.911 0.242 0.801 0.857 0.714 CB 1.068 X: 6 3.245 1.923 0.162 0.502 0.400 0.400 O 1.620 Y: 9 6.612 1.739 0.151 0.659 0.750 0.500 CB 1.343 8 residues pruned to eliminate duplicates Z: 6 14.270 2.084 0.706 0.598 1.000 0.600 CB 1.634 Z: 10 4.353 1.821 0.032 0.354 0.889 0.556 CB 1.017 Z: 6 8.203 2.110 0.558 0.633 0.600 0.400 N 1.642 Z: 8 3.259 1.549 0.678 0.669 0.857 0.714 N 0.473 6 1.459 1.592 -0.166 0.460 0.600 0.400 N 0.853 ? Z: 7 4.425 1.759 0.241 0.302 0.833 0.333 N 1.237 Z: 8 5.566 1.277 0.403 0.832 1.000 0.857 CB 0.881 Z: 12 9.237 1.845 0.015 0.725 0.909 0.818 CB 1.336 12 residues pruned to eliminate duplicates Z: 7 5.862 1.590 0.312 0.550 0.833 0.500 CB 1.311 Z: 8 6.060 1.502 0.534 0.595 0.857 0.714 N 1.060 Z: 7 5.283 1.468 0.625 0.439 1.000 0.500 CB 0.962 Z: 7 5.680 1.780 0.293 0.464 0.833 0.500 N 1.254 Z: 9 4.564 1.994 0.330 0.364 0.750 0.500 CB 0.938 Z: 11 7.908 1.851 0.219 0.443 0.900 0.500 N 1.307 Z: 8 10.064 2.171 0.467 0.589 0.714 0.571 N 1.536 8 residues pruned to eliminate duplicates Z: 6 6.243 1.683 0.164 0.804 1.000 0.800 CB 1.092 Z: 14 7.573 1.938 0.487 0.303 0.846 0.462 CB 1.073 9 residues pruned to eliminate duplicates Z: 10 4.788 1.722 0.387 0.384 0.667 0.444 CB 1.134 6 residues pruned to eliminate duplicates Z: 14 10.292 1.828 0.593 0.480 0.846 0.769 CB 1.183 9 residues pruned to eliminate duplicates Z: 10 3.961 1.713 0.434 0.257 0.667 0.333 CB 1.065 Z: 8 13.837 1.921 0.461 0.776 1.000 0.571 CB 1.461 8 residues pruned to eliminate duplicates Z: 7 17.363 2.091 0.679 0.649 1.000 0.333 N 1.758 8 residues pruned to eliminate duplicates Z: 6 3.442 1.740 0.245 0.793 1.000 0.800 CB 0.550 Z: 11 4.153 1.377 0.463 0.337 0.800 0.400 CB 0.974 8 residues pruned to eliminate duplicates Z: 8 4.164 1.698 0.540 0.416 0.714 0.571 N 0.919 8 residues pruned to eliminate duplicates Z: 7 10.566 1.942 0.959 0.670 0.833 0.333 O 1.163 7 residues pruned to eliminate duplicates Z: 7 5.578 1.975 0.182 0.452 0.833 0.667 N 1.229 Z: 11 11.550 2.001 0.196 0.587 0.900 0.300 N 1.560 9 residues pruned to eliminate duplicates Z: 8 7.810 1.794 0.453 0.510 0.857 0.429 CB 1.308 8 residues pruned to eliminate duplicates Z: 9 2.411 1.644 0.094 0.312 1.000 0.625 CB 0.584 Z: 6 2.863 1.762 -0.149 0.698 0.800 0.800 CB 0.892 6 residues pruned to eliminate duplicates Z: 10 9.323 2.074 0.333 0.595 0.889 0.667 CB 1.154 10 residues pruned to eliminate duplicates Z: 12 7.361 1.799 0.505 0.496 1.000 0.636 CB 0.823 15 residues pruned to eliminate duplicates Z: 10 10.796 2.003 0.016 0.880 1.000 0.889 CB 1.282 10 residues pruned to eliminate duplicates Z: 6 3.039 1.535 0.035 0.512 0.800 0.800 CB 1.057 6 residues pruned to eliminate duplicates Z: 10 7.792 1.987 0.282 0.582 0.889 0.667 CB 1.060 7 residues pruned to eliminate duplicates Z: 7 11.472 1.736 0.984 0.634 0.833 0.667 N 1.439 Z: 6 8.579 1.911 0.445 0.487 1.000 0.600 N 1.408 7 residues pruned to eliminate duplicates Z: 8 3.105 1.587 0.112 0.539 0.857 0.714 CB 0.747 Z: 6 3.126 1.905 0.145 0.366 0.800 0.400 CB 0.925 7 residues pruned to eliminate duplicates Z: 9 5.816 1.731 0.576 0.532 0.750 0.375 N 0.974 10 residues pruned to eliminate duplicates Z: 7 8.387 1.843 0.346 0.678 1.000 0.500 CB 1.171 5 residues pruned to eliminate duplicates Z: 6 7.519 1.671 0.395 0.639 1.000 0.400 CB 1.267 6 residues pruned to eliminate duplicates Z: 7 2.006 1.370 0.730 0.394 0.667 0.667 CB 0.580 Z: 7 6.187 1.744 0.454 0.248 1.000 0.667 CB 1.333 7 residues pruned to eliminate duplicates Z: 11 8.545 2.106 0.093 0.404 0.900 0.600 CB 1.442 16 residues pruned to eliminate duplicates Z: 6 3.380 1.779 -0.024 0.480 1.000 0.400 CB 0.889 Z: 10 6.755 1.713 0.328 0.446 0.889 0.667 CB 1.177 Z: 6 2.971 1.405 0.469 0.378 0.800 0.400 O 0.917 Z: 10 5.749 1.421 0.254 0.746 0.889 0.556 CB 0.970 10 residues pruned to eliminate duplicates Z: 6 3.176 1.618 -0.208 0.530 0.800 0.600 CB 1.345 Z: 9 4.073 1.690 0.177 0.410 0.625 0.500 CB 1.273 7 residues pruned to eliminate duplicates Z: 8 7.174 1.686 0.433 0.324 1.000 0.286 N 1.362 Z: 6 3.467 1.568 0.830 0.300 0.600 0.400 CB 1.126 Z: 6 2.385 1.670 0.526 0.417 0.400 0.400 CB 1.141 6 residues pruned to eliminate duplicates Z: 21 9.003 1.803 0.544 0.361 0.900 0.400 CB 0.934 27 residues pruned to eliminate duplicates Z: 13 11.271 1.964 0.583 0.415 0.917 0.583 CB 1.248 11 residues pruned to eliminate duplicates Z: 7 2.212 1.530 0.143 0.373 0.833 0.500 CB 0.710 Z: 12 7.356 1.837 0.254 0.361 0.818 0.364 CB 1.366 15 residues pruned to eliminate duplicates Z: 8 3.662 1.493 0.537 0.186 0.714 0.429 O 1.232 6 1.648 1.335 0.204 0.443 0.600 0.600 CB 0.810 ? Z: 10 8.463 1.592 0.232 0.801 1.000 0.556 CB 1.106 8 residues pruned to eliminate duplicates Z: 8 12.669 2.139 0.688 0.449 0.714 0.429 N 1.957 8 residues pruned to eliminate duplicates 7 1.943 1.321 0.101 0.249 0.833 0.500 N 0.874 ? Z: 11 9.831 1.892 0.180 0.776 0.900 0.600 CB 1.212 11 residues pruned to eliminate duplicates 6 1.399 1.562 0.253 0.449 0.600 0.600 O 0.561 ? Z: 9 3.524 1.622 1.080 0.187 0.500 0.250 CB 1.076 Z: 12 16.622 2.029 0.519 0.529 1.000 0.545 N 1.580 14 residues pruned to eliminate duplicates Z: 9 9.318 1.562 1.130 0.498 0.875 0.625 N 1.133 11 residues pruned to eliminate duplicates Z: 6 3.029 1.225 0.580 0.735 0.800 0.800 CB 0.708 Z: 7 3.825 1.732 0.208 0.482 1.000 0.500 CB 0.760 Z: 7 8.047 2.038 0.567 0.326 0.833 0.333 N 1.494 7 residues pruned to eliminate duplicates Z: 6 2.937 1.111 0.381 0.758 1.000 0.800 N 0.681 Z: 7 2.547 1.438 0.417 0.463 0.667 0.667 CB 0.794 Z: 7 3.133 1.375 0.737 0.234 0.667 0.500 O 1.094 Z: 7 5.694 1.860 0.052 0.803 0.833 0.500 CB 1.095 Z: 8 5.473 1.755 0.038 0.440 1.000 0.714 CB 1.208 8 residues pruned to eliminate duplicates Z: 8 4.606 1.536 0.271 0.293 0.857 0.286 N 1.312 Z: 11 3.674 1.318 0.191 0.348 0.900 0.600 CB 0.970 Z: 9 2.810 1.493 0.544 0.187 0.625 0.500 CB 1.004 Z: 12 7.770 1.739 0.214 0.631 0.727 0.545 N 1.348 12 residues pruned to eliminate duplicates Z: 6 6.643 1.356 0.537 0.728 1.000 0.800 C 1.161 Z: 11 2.536 1.721 0.419 0.052 0.600 0.300 CB 0.992 Z: 7 5.254 1.596 0.272 0.473 0.833 0.833 CB 1.304 Z: 9 2.143 1.726 0.298 0.174 0.625 0.250 CB 0.803 Z: 7 2.499 1.564 -0.120 0.470 0.833 0.667 CB 0.917 Z: 9 2.222 1.661 0.191 0.200 0.625 0.375 CB 0.908 Z: 9 2.992 1.299 0.553 0.373 0.625 0.375 CB 0.961 Z: 6 2.170 1.212 0.637 0.538 0.600 0.600 O 0.786 Z: 6 2.907 1.645 0.268 0.294 0.800 0.600 CB 0.982 Z: 13 5.893 1.720 0.248 0.392 0.750 0.417 CB 1.184 10 residues pruned to eliminate duplicates Z: 8 2.422 1.451 0.384 0.304 0.571 0.429 CB 0.992 Z: 6 2.611 1.144 0.133 0.565 1.000 0.600 C 0.845 Z: 6 3.593 1.430 0.411 0.525 0.800 0.400 CB 0.971 Z: 8 3.771 1.556 0.350 0.393 0.714 0.286 N 1.063 Using tripeptides from previous cycle as seeds Z: 6 5.204 1.839 0.638 0.290 0.800 0.400 N 1.222 6 residues pruned to eliminate duplicates Z: 8 3.557 1.387 0.555 0.492 1.000 0.714 CB 0.629 Z: 8 5.416 1.510 0.320 0.406 1.000 0.571 CB 1.133 6 residues pruned to eliminate duplicates Z: 8 2.295 1.242 0.230 0.322 0.714 0.429 N 0.967 8 residues pruned to eliminate duplicates Z: 8 2.357 1.744 0.044 0.332 0.857 0.571 CB 0.686 8 residues pruned to eliminate duplicates Z: 9 2.082 1.741 -0.065 0.304 0.875 0.250 CB 0.643 8 residues pruned to eliminate duplicates Z: 7 5.406 1.670 0.241 0.400 1.000 0.500 N 1.184 7 residues pruned to eliminate duplicates Z: 10 6.862 2.167 0.017 0.397 0.778 0.667 CB 1.488 10 residues pruned to eliminate duplicates Z: 10 6.872 2.191 0.037 0.427 0.667 0.667 CB 1.632 10 residues pruned to eliminate duplicates Z: 11 9.625 2.176 0.000 0.452 0.900 0.600 CB 1.633 13 residues pruned to eliminate duplicates Z: 6 3.476 1.678 0.196 0.433 0.800 0.400 CB 1.037 Z: 6 4.296 1.680 0.350 0.504 0.600 0.400 N 1.406 Z: 7 7.704 1.529 0.859 0.496 0.833 0.667 N 1.333 6 residues pruned to eliminate duplicates Z: 6 7.132 1.843 0.417 0.463 0.800 0.400 O 1.585 Z: 6 6.154 1.424 0.294 0.767 1.000 0.800 N 1.178 4 residues pruned to eliminate duplicates Z: 6 8.626 1.391 0.899 0.776 1.000 1.000 N 1.144 6 residues pruned to eliminate duplicates Z: 6 4.405 1.586 0.419 0.475 0.800 0.800 C 1.122 5 residues pruned to eliminate duplicates Z: 6 2.256 1.600 0.551 0.100 0.600 0.400 CB 1.130 Z: 8 10.943 2.049 0.691 0.756 1.000 0.286 CB 0.950 8 residues pruned to eliminate duplicates Z: 9 9.352 1.984 0.584 0.634 0.750 0.375 CB 1.237 Z: 9 12.107 2.000 0.411 0.848 1.000 0.750 CB 1.125 23 residues pruned to eliminate duplicates Z: 10 13.136 1.945 0.453 0.833 1.000 0.556 CB 1.162 8 residues pruned to eliminate duplicates Z: 8 8.929 2.034 0.339 0.587 0.857 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 8 14.983 2.105 0.741 0.757 1.000 0.429 CB 1.229 9 residues pruned to eliminate duplicates Z: 10 14.669 1.925 0.663 0.788 1.000 0.667 CB 1.186 9 residues pruned to eliminate duplicates Z: 6 4.736 1.822 0.910 0.251 0.800 0.600 CB 1.013 Z: 6 9.787 2.080 0.515 0.663 1.000 0.800 CA 1.194 14 residues pruned to eliminate duplicates Z: 8 6.462 1.591 0.804 0.514 0.857 0.571 CB 0.978 8 residues pruned to eliminate duplicates Z: 15 10.145 1.925 0.443 0.424 0.929 0.429 CB 1.138 14 residues pruned to eliminate duplicates Z: 7 6.117 1.683 0.924 0.568 0.833 0.667 CB 0.866 7 residues pruned to eliminate duplicates Z: 7 2.026 1.691 0.592 0.425 0.667 0.333 CB 0.498 7 residues pruned to eliminate duplicates Z: 10 11.373 2.073 0.358 0.422 0.889 0.333 CB 1.644 10 residues pruned to eliminate duplicates Z: 8 18.950 2.361 0.552 0.512 1.000 0.429 CB 1.931 8 residues pruned to eliminate duplicates Z: 7 18.447 2.319 0.713 0.752 1.000 0.167 N 1.514 7 residues pruned to eliminate duplicates Z: 7 8.703 2.405 0.829 0.414 0.500 0.167 N 1.768 7 residues pruned to eliminate duplicates Z: 8 12.448 2.332 0.662 0.569 0.714 0.429 N 1.590 8 residues pruned to eliminate duplicates Z: 9 13.443 2.145 0.456 0.764 0.750 0.500 N 1.605 9 residues pruned to eliminate duplicates Z: 11 8.737 1.971 0.487 0.622 0.600 0.400 N 1.400 11 residues pruned to eliminate duplicates Z: 12 11.966 1.903 0.458 0.678 0.818 0.545 N 1.348 12 residues pruned to eliminate duplicates Z: 11 9.783 1.893 0.798 0.631 0.600 0.400 N 1.340 11 residues pruned to eliminate duplicates Z: 12 5.480 1.623 0.274 0.367 0.818 0.455 N 1.127 6 1.349 1.355 -0.043 0.436 0.800 0.600 O 0.622 ? Z: 6 7.674 1.664 0.444 0.609 1.000 0.800 CA 1.287 5 residues pruned to eliminate duplicates Z: 6 8.497 1.649 0.767 0.604 1.000 0.800 CA 1.181 Z: 6 9.295 1.575 0.644 0.805 1.000 0.400 CA 1.230 12 residues pruned to eliminate duplicates Z: 13 15.361 1.930 0.638 0.613 1.000 0.583 CB 1.260 12 residues pruned to eliminate duplicates Z: 6 4.427 1.500 0.158 0.598 1.000 0.600 CB 1.038 Z: 6 3.541 1.898 -0.055 0.843 0.800 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 11 5.800 2.094 0.340 0.395 0.800 0.400 CB 0.913 11 residues pruned to eliminate duplicates Z: 8 3.782 1.945 0.196 0.454 0.857 0.286 CB 0.752 8 residues pruned to eliminate duplicates Z: 17 9.738 1.866 0.531 0.341 0.812 0.438 CB 1.247 17 residues pruned to eliminate duplicates Z: 18 11.551 1.963 0.279 0.598 0.941 0.588 CB 1.080 18 residues pruned to eliminate duplicates Z: 9 11.669 1.879 0.250 0.711 1.000 0.500 N 1.450 9 residues pruned to eliminate duplicates Z: 16 10.570 1.851 0.274 0.565 0.933 0.733 CB 1.165 16 residues pruned to eliminate duplicates Z: 11 11.660 2.013 0.181 0.774 1.000 0.800 CB 1.217 11 residues pruned to eliminate duplicates Z: 6 3.715 1.827 -0.090 0.782 1.000 0.800 CB 0.779 6 residues pruned to eliminate duplicates Z: 6 3.258 1.900 0.284 0.392 1.000 0.400 N 0.669 6 residues pruned to eliminate duplicates Z: 10 10.967 2.052 0.433 0.423 0.889 0.556 N 1.515 10 residues pruned to eliminate duplicates Z: 10 10.461 2.196 0.394 0.470 0.778 0.556 N 1.510 10 residues pruned to eliminate duplicates Z: 13 8.702 1.809 0.386 0.392 0.917 0.333 CB 1.226 13 residues pruned to eliminate duplicates Z: 9 15.784 1.842 0.690 0.785 1.000 0.500 CB 1.396 12 residues pruned to eliminate duplicates Z: 8 14.593 1.942 0.666 0.690 1.000 0.571 CA 1.433 8 residues pruned to eliminate duplicates Z: 9 13.230 1.817 0.681 0.712 0.875 0.500 N 1.443 9 residues pruned to eliminate duplicates Z: 10 10.847 1.879 0.413 0.542 0.889 0.333 N 1.470 10 residues pruned to eliminate duplicates Z: 10 11.267 1.896 0.366 0.543 1.000 0.667 CB 1.391 10 residues pruned to eliminate duplicates Z: 10 7.618 1.960 0.287 0.559 0.778 0.667 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 5.547 1.960 0.283 0.405 0.778 0.222 N 1.045 10 residues pruned to eliminate duplicates Z: 13 5.872 1.909 0.032 0.412 0.833 0.417 CB 1.132 12 residues pruned to eliminate duplicates Z: 7 7.770 1.854 0.513 0.600 0.833 0.333 CA 1.233 7 residues pruned to eliminate duplicates Z: 13 8.959 2.121 0.505 0.349 0.833 0.333 CB 1.145 13 residues pruned to eliminate duplicates Z: 13 5.732 2.056 0.294 0.382 0.750 0.417 CB 0.941 13 residues pruned to eliminate duplicates Z: 17 12.248 2.103 0.122 0.488 0.875 0.438 CB 1.501 18 residues pruned to eliminate duplicates Z: 10 9.134 2.036 0.572 0.632 0.667 0.333 CA 1.260 10 residues pruned to eliminate duplicates Z: 18 10.962 1.862 0.287 0.411 0.824 0.529 N 1.479 14 residues pruned to eliminate duplicates Z: 11 13.965 1.929 0.725 0.647 0.900 0.500 N 1.286 11 residues pruned to eliminate duplicates Z: 11 8.216 2.034 0.300 0.441 0.700 0.300 CB 1.492 21 residues pruned to eliminate duplicates Z: 10 12.078 2.031 0.717 0.582 0.778 0.444 N 1.372 10 residues pruned to eliminate duplicates Z: 18 9.854 2.057 0.224 0.406 0.765 0.412 CB 1.369 18 residues pruned to eliminate duplicates 209 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 9 D: 6 E: 8 F: 6 G: 6 H: 10 I: 11 J: 11 K: 7 L: 8 M: 11 N: 15 O: 7 P: 9 Q: 13 R: 22 S: 12 T: 20 CC for partial structure against native data = 11.82 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.521, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3005 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: 8 12.445 2.098 0.473 0.716 0.714 0.429 CB 1.753 6 1.608 1.666 0.105 0.347 0.800 0.400 CB 0.576 ? B: 6 4.995 1.630 0.588 0.686 0.800 0.600 CB 0.909 C: 9 4.504 1.957 0.057 0.389 0.875 0.375 CB 0.990 D: 7 6.380 1.508 0.446 0.722 1.000 0.833 N 0.977 E: 12 14.238 1.892 0.478 0.815 1.000 0.818 CB 1.167 F: 6 6.550 2.279 0.100 0.530 0.600 0.600 CB 1.891 G: 9 10.155 2.123 0.345 0.533 0.875 0.625 N 1.391 H: 12 7.706 2.060 0.068 0.376 0.818 0.636 CB 1.474 6 residues pruned to eliminate duplicates I: 6 10.086 1.706 0.904 0.579 1.000 0.600 N 1.287 J: 6 4.277 1.555 0.306 0.406 1.000 0.600 CB 1.039 K: 12 9.475 1.625 0.312 0.704 0.909 0.455 CB 1.225 L: 8 8.033 2.007 -0.100 0.606 1.000 0.571 CB 1.520 M: 8 2.353 1.653 0.175 0.293 0.857 0.571 CB 0.673 N: 9 9.196 1.757 0.560 0.424 0.875 0.625 N 1.468 O: 10 8.004 2.200 0.050 0.394 0.889 0.667 CB 1.455 11 residues pruned to eliminate duplicates P: 7 4.341 1.672 0.470 0.532 0.667 0.500 CB 1.049 Q: 9 3.618 1.938 0.006 0.478 0.750 0.250 CB 0.895 9 residues pruned to eliminate duplicates R: 11 5.179 1.597 0.261 0.423 0.800 0.500 CB 1.102 S: 7 2.951 1.843 0.106 0.577 0.667 0.500 CB 0.824 T: 12 7.248 2.018 -0.052 0.563 0.909 0.545 CB 1.182 12 residues pruned to eliminate duplicates U: 6 5.775 2.014 0.317 0.532 0.800 0.600 N 1.180 V: 9 4.833 1.943 0.041 0.358 0.750 0.375 CB 1.313 8 residues pruned to eliminate duplicates W: 6 8.090 1.998 -0.020 0.699 1.000 0.400 CB 1.541 7 residues pruned to eliminate duplicates X: 9 10.676 1.917 0.461 0.722 0.750 0.750 CB 1.471 10 residues pruned to eliminate duplicates Y: 12 6.652 1.987 0.016 0.482 0.818 0.455 N 1.237 Z: 12 11.977 1.812 0.260 0.849 1.000 0.545 CB 1.173 12 residues pruned to eliminate duplicates Z: 10 6.865 2.131 0.046 0.528 0.889 0.667 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 2.291 1.489 0.447 0.440 0.600 0.400 CB 0.843 Z: 7 6.928 1.884 0.373 0.364 0.833 0.500 CB 1.518 7 residues pruned to eliminate duplicates Z: 10 9.099 2.185 0.209 0.552 0.889 0.889 CB 1.227 9 residues pruned to eliminate duplicates Z: 6 7.398 1.931 0.347 0.524 0.800 0.800 N 1.554 Z: 11 4.053 1.793 0.186 0.182 0.700 0.500 CB 1.263 6 residues pruned to eliminate duplicates Z: 6 5.616 1.551 0.124 0.589 1.000 0.400 N 1.323 Z: 9 5.180 1.949 0.213 0.321 0.750 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 6 8.779 2.049 0.568 0.741 0.800 0.400 CB 1.231 Z: 9 6.165 2.051 0.144 0.477 0.625 0.375 N 1.522 Z: 7 11.284 1.731 0.857 0.702 0.833 0.833 CB 1.431 Z: 7 2.431 1.677 -0.048 0.535 0.833 0.667 CB 0.721 Z: 6 3.435 1.713 0.213 0.584 0.600 0.600 CB 1.137 Z: 17 8.393 1.845 0.384 0.396 0.750 0.562 CB 1.223 17 residues pruned to eliminate duplicates 7 1.324 1.638 0.347 0.153 0.667 0.333 CB 0.563 ? Z: 7 4.894 1.314 0.466 0.571 0.833 0.667 C 1.161 Z: 10 8.800 2.067 0.305 0.578 0.778 0.667 CB 1.297 7 residues pruned to eliminate duplicates Z: 7 11.438 1.872 0.654 0.565 1.000 0.667 N 1.416 9 residues pruned to eliminate duplicates Z: 11 8.382 1.826 0.424 0.458 0.800 0.500 CB 1.330 6 1.682 0.998 0.580 0.433 0.800 0.600 N 0.639 ? Z: 6 3.939 1.411 0.037 0.662 1.000 0.600 O 1.035 Z: 6 6.134 2.225 0.170 0.597 0.800 0.600 CB 1.200 5 residues pruned to eliminate duplicates Z: 14 6.272 1.774 0.234 0.385 0.846 0.538 CB 1.061 10 residues pruned to eliminate duplicates Z: 11 11.726 1.712 0.265 0.822 1.000 0.600 CB 1.295 10 residues pruned to eliminate duplicates Z: 8 7.946 1.856 0.338 0.859 0.857 0.571 CB 1.038 Z: 8 7.453 1.795 0.241 0.615 0.857 0.286 CB 1.323 Z: 9 4.173 1.807 0.144 0.317 0.625 0.500 CB 1.399 7 residues pruned to eliminate duplicates Z: 8 4.786 1.418 0.375 0.439 0.857 0.429 O 1.153 Z: 6 5.802 2.128 0.736 0.617 0.600 0.400 CB 1.048 7 residues pruned to eliminate duplicates Z: 8 16.216 2.161 0.696 0.447 1.000 0.286 CB 1.767 9 residues pruned to eliminate duplicates Z: 9 12.191 1.926 0.179 0.857 1.000 0.625 CB 1.400 15 residues pruned to eliminate duplicates Z: 13 2.596 1.315 0.179 0.314 0.917 0.333 CB 0.648 Z: 7 2.717 1.721 0.789 0.451 0.667 0.500 CB 0.568 Z: 9 3.607 1.451 0.599 0.409 0.625 0.500 N 0.967 Z: 13 7.498 1.602 0.313 0.387 0.917 0.500 CB 1.266 Z: 8 6.424 1.801 0.251 0.642 1.000 0.571 CB 0.943 7 residues pruned to eliminate duplicates Z: 11 15.553 2.144 0.098 0.863 1.000 1.000 CB 1.533 11 residues pruned to eliminate duplicates Z: 8 3.856 1.474 -0.013 0.506 0.857 0.571 CB 1.161 Z: 8 4.472 1.354 0.368 0.677 0.857 0.714 CB 0.904 Z: 6 4.471 1.569 0.281 0.623 0.800 0.800 CB 1.108 Z: 7 5.105 1.760 0.182 0.469 0.833 0.333 CB 1.240 Z: 6 2.090 1.440 0.330 0.442 0.800 0.400 CB 0.648 6 1.363 1.278 0.268 0.565 0.800 0.600 CB 0.442 ? Z: 8 2.604 1.408 0.201 0.293 0.857 0.286 N 0.856 8 residues pruned to eliminate duplicates 6 1.653 1.427 0.385 0.294 0.600 0.600 CB 0.785 ? Z: 9 3.602 1.558 0.274 0.423 1.000 0.375 CB 0.695 Z: 7 10.795 2.049 0.483 0.667 0.833 0.500 CB 1.492 7 residues pruned to eliminate duplicates Z: 6 4.520 1.469 0.298 0.718 0.800 0.800 CB 1.088 Z: 6 3.634 1.440 0.460 0.295 0.800 0.600 CB 1.215 Z: 7 6.173 1.644 0.382 0.543 1.000 0.667 CB 1.063 7 residues pruned to eliminate duplicates Z: 7 3.820 1.261 0.636 0.525 0.833 0.333 N 0.885 Z: 8 5.310 1.656 0.591 0.297 0.714 0.429 CA 1.338 Z: 6 3.163 1.607 -0.029 0.399 1.000 0.200 CB 1.008 Z: 8 2.731 1.411 0.269 0.360 0.714 0.571 CB 0.938 Z: 7 2.888 1.606 0.147 0.396 0.667 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 8 3.610 1.645 0.394 0.487 0.714 0.429 CB 0.843 Z: 10 3.699 1.735 0.165 0.379 0.778 0.333 CB 0.892 Z: 15 4.698 1.657 0.173 0.309 0.857 0.286 CB 0.932 15 residues pruned to eliminate duplicates Z: 8 4.293 1.755 0.149 0.358 1.000 0.429 CB 0.938 8 residues pruned to eliminate duplicates Z: 10 5.355 1.497 0.718 0.382 0.667 0.333 N 1.180 11 residues pruned to eliminate duplicates Z: 9 7.345 1.926 0.013 0.840 0.750 0.625 CB 1.324 9 residues pruned to eliminate duplicates Z: 6 2.704 1.405 0.810 0.223 0.600 0.200 N 1.097 Z: 9 4.371 1.477 0.491 0.422 0.625 0.625 CB 1.218 10 residues pruned to eliminate duplicates Z: 8 3.661 1.544 0.320 0.503 0.857 0.571 CB 0.790 Z: 8 2.020 1.182 0.398 0.287 0.857 0.286 CB 0.684 Z: 8 4.419 1.955 0.222 0.216 0.714 0.429 N 1.368 8 residues pruned to eliminate duplicates Z: 6 2.793 1.717 0.425 0.342 0.600 0.400 CB 1.010 Z: 7 5.579 1.811 0.666 0.373 0.833 0.333 CB 1.037 7 residues pruned to eliminate duplicates Z: 6 3.711 1.515 0.431 0.351 1.000 0.400 O 0.900 Z: 7 3.572 1.464 0.014 0.568 1.000 0.667 CB 0.920 Z: 6 3.085 1.488 0.162 0.743 1.000 0.800 CB 0.642 Z: 6 3.852 1.435 0.752 0.373 0.600 0.600 C 1.309 Z: 7 2.267 1.345 0.189 0.244 0.667 0.333 CA 1.167 Z: 10 5.178 1.723 0.258 0.356 0.778 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 6 3.910 1.513 0.619 0.302 1.000 0.600 CB 0.890 Z: 6 3.744 1.343 0.936 0.443 0.800 0.400 CB 0.853 Using tripeptides from previous cycle as seeds Z: 7 4.459 1.560 0.158 0.578 0.833 0.500 O 1.122 7 residues pruned to eliminate duplicates Z: 7 5.676 1.836 0.311 0.261 0.833 0.667 N 1.519 6 residues pruned to eliminate duplicates Z: 6 9.039 1.739 0.721 0.459 1.000 0.800 O 1.408 6 residues pruned to eliminate duplicates Z: 8 11.183 1.920 0.722 0.480 0.857 0.571 N 1.522 8 residues pruned to eliminate duplicates Z: 7 5.336 1.757 0.100 0.484 0.833 0.500 CB 1.375 7 residues pruned to eliminate duplicates Z: 12 8.197 1.735 0.366 0.353 0.909 0.273 CB 1.346 7 residues pruned to eliminate duplicates Z: 6 8.540 1.609 0.475 0.668 1.000 0.600 C 1.378 8 residues pruned to eliminate duplicates Z: 6 4.290 1.378 0.333 0.611 0.800 0.600 C 1.175 5 residues pruned to eliminate duplicates Z: 6 3.472 1.805 0.152 0.267 0.800 0.200 N 1.217 6 residues pruned to eliminate duplicates Z: 11 7.929 2.170 0.044 0.380 0.800 0.500 CB 1.571 11 residues pruned to eliminate duplicates Z: 11 8.012 2.183 0.019 0.374 0.800 0.600 CB 1.628 11 residues pruned to eliminate duplicates Z: 11 9.122 2.194 0.208 0.353 0.800 0.600 CB 1.595 12 residues pruned to eliminate duplicates Z: 6 3.679 1.385 0.799 0.663 0.800 0.400 CB 0.709 Z: 6 6.355 1.980 0.220 0.545 0.800 0.600 CB 1.408 Z: 7 9.060 1.569 0.504 0.718 1.000 0.500 CB 1.287 16 residues pruned to eliminate duplicates Z: 7 5.823 1.603 -0.097 0.786 1.000 0.667 CB 1.278 9 residues pruned to eliminate duplicates Z: 7 6.782 1.671 0.137 0.788 0.833 0.667 CB 1.358 7 residues pruned to eliminate duplicates Z: 8 7.472 1.901 0.536 0.447 0.714 0.429 CB 1.431 8 residues pruned to eliminate duplicates Z: 10 5.058 1.700 0.371 0.438 0.889 0.556 CB 0.868 10 residues pruned to eliminate duplicates Z: 8 9.876 2.075 0.543 0.620 1.000 0.286 CB 1.041 8 residues pruned to eliminate duplicates Z: 9 12.517 1.906 0.779 0.654 1.000 0.750 CB 1.131 8 residues pruned to eliminate duplicates Z: 8 15.544 2.153 0.533 0.827 1.000 0.857 N 1.341 8 residues pruned to eliminate duplicates Z: 7 13.869 2.136 0.584 0.817 1.000 0.667 CB 1.271 13 residues pruned to eliminate duplicates Z: 8 11.745 2.174 0.432 0.743 1.000 0.286 CB 1.147 8 residues pruned to eliminate duplicates Z: 7 11.264 1.908 1.030 0.739 0.833 0.333 N 1.149 7 residues pruned to eliminate duplicates Z: 9 14.285 2.092 0.921 0.767 0.875 0.500 CB 1.134 9 residues pruned to eliminate duplicates Z: 8 12.157 1.823 1.029 0.767 0.857 0.286 N 1.144 6 residues pruned to eliminate duplicates Z: 6 2.291 1.496 0.393 0.245 0.600 0.200 CA 1.100 6 residues pruned to eliminate duplicates Z: 8 11.295 2.189 0.761 0.509 0.714 0.286 CB 1.537 7 residues pruned to eliminate duplicates Z: 7 12.473 1.867 1.030 0.572 1.000 0.167 N 1.253 6 residues pruned to eliminate duplicates Z: 6 4.131 1.760 0.177 0.315 1.000 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 15 10.175 1.991 0.385 0.432 0.857 0.429 CB 1.234 15 residues pruned to eliminate duplicates Z: 14 11.644 2.095 0.450 0.435 0.846 0.462 CB 1.343 14 residues pruned to eliminate duplicates Z: 11 14.710 2.211 0.321 0.605 1.000 0.500 CB 1.441 20 residues pruned to eliminate duplicates Z: 6 10.099 1.896 0.997 0.624 0.800 0.600 CA 1.327 6 residues pruned to eliminate duplicates Z: 9 5.238 1.734 0.476 0.195 0.875 0.375 CB 1.190 7 residues pruned to eliminate duplicates Z: 8 10.355 2.127 0.458 0.565 0.714 0.000 CB 1.659 8 residues pruned to eliminate duplicates Z: 8 10.770 2.289 0.348 0.365 0.857 0.286 CB 1.781 8 residues pruned to eliminate duplicates Z: 7 7.744 2.302 0.872 0.246 0.500 0.167 O 1.967 7 residues pruned to eliminate duplicates Z: 8 11.535 2.131 0.810 0.396 0.714 0.143 N 1.765 8 residues pruned to eliminate duplicates Z: 10 3.131 1.516 0.013 0.356 0.889 0.556 N 0.893 Z: 6 3.613 1.628 -0.084 0.635 1.000 0.600 CB 0.954 4 residues pruned to eliminate duplicates Z: 7 7.248 1.510 0.484 0.800 1.000 0.667 CB 1.016 6 residues pruned to eliminate duplicates Z: 7 4.980 1.603 0.446 0.725 1.000 0.500 CB 0.716 7 residues pruned to eliminate duplicates Z: 12 12.883 1.863 0.510 0.609 1.000 0.545 CB 1.245 12 residues pruned to eliminate duplicates Z: 20 16.066 1.707 0.619 0.704 0.895 0.632 CB 1.238 16 residues pruned to eliminate duplicates Z: 7 6.423 1.979 -0.003 0.714 1.000 0.833 CB 1.094 7 residues pruned to eliminate duplicates Z: 12 10.283 2.094 0.352 0.474 0.909 0.636 CB 1.237 12 residues pruned to eliminate duplicates Z: 17 15.634 2.025 0.275 0.640 0.938 0.625 CB 1.416 17 residues pruned to eliminate duplicates Z: 16 16.804 2.109 0.281 0.663 0.933 0.733 CB 1.479 16 residues pruned to eliminate duplicates Z: 21 15.629 1.977 0.461 0.564 0.900 0.550 CB 1.264 20 residues pruned to eliminate duplicates Z: 11 16.483 2.133 0.331 0.828 1.000 0.800 CB 1.383 11 residues pruned to eliminate duplicates Z: 8 5.982 1.940 0.188 0.464 0.714 0.714 N 1.425 8 residues pruned to eliminate duplicates Z: 16 18.172 2.100 0.305 0.669 1.000 0.600 CB 1.464 16 residues pruned to eliminate duplicates Z: 7 5.457 1.830 0.433 0.501 0.833 0.667 N 1.018 7 residues pruned to eliminate duplicates Z: 7 6.165 1.799 0.325 0.602 0.833 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 7 6.702 1.938 0.536 0.473 0.833 0.500 N 1.134 Z: 8 6.949 1.700 0.208 0.480 1.000 0.571 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 2.459 1.786 0.235 0.361 0.667 0.333 N 0.793 7 residues pruned to eliminate duplicates Z: 11 13.314 1.998 0.504 0.562 0.900 0.600 N 1.466 14 residues pruned to eliminate duplicates Z: 9 13.263 1.841 0.590 0.705 0.875 0.625 CA 1.518 9 residues pruned to eliminate duplicates Z: 9 11.248 1.795 0.730 0.702 0.875 0.500 CB 1.218 8 residues pruned to eliminate duplicates Z: 9 9.437 1.766 0.371 0.598 0.875 0.500 CA 1.435 9 residues pruned to eliminate duplicates Z: 13 14.440 1.837 0.556 0.578 1.000 0.500 N 1.352 13 residues pruned to eliminate duplicates Z: 9 13.531 1.822 0.659 0.686 0.875 0.500 CB 1.525 9 residues pruned to eliminate duplicates Z: 9 4.344 2.021 0.011 0.401 0.875 0.375 CB 0.954 9 residues pruned to eliminate duplicates Z: 8 5.017 1.909 0.176 0.436 0.857 0.571 CB 1.052 7 residues pruned to eliminate duplicates Z: 9 7.557 2.137 0.151 0.477 0.750 0.375 CA 1.482 7 residues pruned to eliminate duplicates Z: 11 3.996 1.633 0.319 0.510 0.800 0.400 CB 0.726 10 residues pruned to eliminate duplicates Z: 8 8.692 1.885 0.459 0.673 0.857 0.571 CB 1.188 9 residues pruned to eliminate duplicates Z: 12 9.705 1.964 0.185 0.508 0.818 0.273 N 1.525 9 residues pruned to eliminate duplicates Z: 7 8.084 1.577 0.976 0.661 0.833 0.667 N 1.095 7 residues pruned to eliminate duplicates Z: 9 9.843 2.004 0.613 0.578 0.875 0.250 CA 1.141 9 residues pruned to eliminate duplicates Z: 16 9.265 2.155 0.272 0.378 0.667 0.333 CB 1.491 21 residues pruned to eliminate duplicates Z: 11 11.549 1.945 0.413 0.644 0.800 0.500 N 1.452 11 residues pruned to eliminate duplicates Z: 12 11.440 1.937 0.549 0.666 0.727 0.273 CA 1.356 12 residues pruned to eliminate duplicates Z: 16 12.111 2.162 0.427 0.385 0.733 0.333 CB 1.562 16 residues pruned to eliminate duplicates Z: 9 7.002 1.873 0.709 0.348 0.625 0.375 CB 1.460 5 residues pruned to eliminate duplicates Z: 11 8.763 1.586 0.611 0.600 0.800 0.300 N 1.233 11 residues pruned to eliminate duplicates Z: 19 8.529 2.014 0.294 0.405 0.722 0.167 CB 1.180 20 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 6 E: 8 F: 8 G: 9 H: 6 I: 7 J: 7 K: 14 L: 6 M: 9 N: 10 O: 15 P: 12 Q: 21 R: 13 S: 22 CC for partial structure against native data = 10.98 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.522, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.610, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.626, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.726 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 556 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.271 1.920 0.745 0.657 0.667 0.556 N 1.454 B: 10 3.701 1.753 0.129 0.332 0.778 0.222 CB 0.963 C: 12 16.803 1.834 0.739 0.829 0.909 0.545 CB 1.315 D: 6 11.022 1.750 0.549 0.832 1.000 0.800 N 1.365 E: 6 7.116 1.797 0.765 0.611 0.800 0.400 CB 1.129 F: 11 8.620 1.816 0.243 0.544 0.900 0.300 CB 1.285 G: 6 3.101 1.938 0.357 0.463 0.600 0.600 CB 0.912 H: 8 3.859 1.936 0.024 0.506 0.714 0.286 CB 1.024 I: 9 4.025 1.993 0.389 0.300 0.750 0.500 CB 0.857 J: 6 3.834 2.074 0.129 0.703 0.800 0.600 CB 0.761 7 residues pruned to eliminate duplicates K: 8 6.471 2.086 0.027 0.477 0.714 0.286 N 1.636 L: 10 12.551 1.818 0.227 0.857 1.000 0.667 N 1.382 M: 6 4.541 1.709 0.952 0.579 0.600 0.600 N 0.941 N: 6 6.024 1.820 0.379 0.492 0.800 0.800 CB 1.354 O: 8 6.502 1.878 0.369 0.377 0.714 0.571 O 1.526 P: 9 7.267 1.942 0.312 0.502 0.875 0.500 CB 1.150 Q: 6 6.015 2.087 -0.017 0.758 0.800 0.600 N 1.304 R: 6 6.385 1.749 0.216 0.729 0.800 0.400 O 1.365 S: 9 7.589 1.970 0.028 0.583 0.875 0.375 CB 1.399 T: 15 9.397 1.948 0.388 0.434 0.786 0.643 CB 1.266 8 residues pruned to eliminate duplicates U: 7 2.760 1.476 0.608 0.321 0.667 0.333 N 0.867 V: 6 3.985 1.327 0.375 0.570 1.000 0.600 N 0.912 W: 6 3.576 1.702 0.295 0.532 0.800 0.400 CB 0.879 X: 8 5.476 1.913 0.115 0.382 0.857 0.571 CB 1.283 5 residues pruned to eliminate duplicates Y: 7 4.306 1.571 0.235 0.590 0.833 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 9 7.302 1.809 0.399 0.691 0.875 0.625 CB 0.979 10 residues pruned to eliminate duplicates Z: 12 14.784 2.002 0.140 0.852 1.000 0.818 N 1.445 27 residues pruned to eliminate duplicates Z: 6 5.749 1.872 0.167 0.712 1.000 0.600 N 0.971 Z: 11 14.040 1.913 0.362 0.880 0.900 0.800 CB 1.372 16 residues pruned to eliminate duplicates Z: 9 7.659 1.701 0.291 0.779 1.000 0.625 CB 0.964 Z: 13 5.573 1.647 0.651 0.475 0.583 0.333 CB 1.040 Z: 9 6.355 2.141 0.365 0.290 0.625 0.250 CB 1.558 9 residues pruned to eliminate duplicates Z: 6 6.526 2.134 -0.009 0.691 1.000 0.600 CB 1.159 Z: 18 5.601 1.746 0.100 0.298 0.765 0.471 CB 1.159 10 residues pruned to eliminate duplicates Z: 13 12.931 1.639 0.298 0.841 0.917 0.667 N 1.427 13 residues pruned to eliminate duplicates 7 1.450 1.334 0.552 0.249 0.667 0.500 CB 0.573 ? Z: 7 3.639 1.793 0.144 0.466 0.833 0.500 CB 0.899 Z: 8 2.458 1.518 0.669 0.210 0.429 0.286 C 1.206 Z: 7 5.821 1.629 0.423 0.596 0.667 0.667 CB 1.404 Z: 7 2.107 1.806 -0.011 0.236 0.667 0.500 CB 0.982 Z: 7 5.772 1.579 0.374 0.497 1.000 0.667 CB 1.089 Z: 8 5.953 1.980 0.057 0.521 0.714 0.714 CB 1.474 8 residues pruned to eliminate duplicates Z: 6 4.253 1.951 -0.091 0.569 1.000 0.600 CB 1.004 Z: 9 6.985 1.572 0.771 0.650 1.000 0.500 CB 0.771 Z: 6 4.276 1.953 0.461 0.428 0.600 0.400 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 3.058 1.653 -0.025 0.594 0.800 0.600 CB 0.970 Z: 7 5.056 1.775 0.379 0.568 0.833 0.500 CB 0.947 Z: 7 5.533 1.935 -0.020 0.656 0.667 0.500 CB 1.545 7 residues pruned to eliminate duplicates Z: 12 8.252 1.841 0.437 0.404 0.818 0.455 N 1.272 6 residues pruned to eliminate duplicates Z: 9 6.502 1.693 0.545 0.304 0.875 0.500 CB 1.250 Z: 7 7.550 2.223 0.517 0.519 0.667 0.667 CB 1.346 Z: 6 2.756 1.453 0.331 0.330 0.800 0.600 N 0.960 Z: 9 7.397 2.040 0.234 0.725 0.875 0.375 CB 0.969 9 residues pruned to eliminate duplicates Z: 11 4.806 1.860 0.005 0.385 0.700 0.400 CB 1.313 11 residues pruned to eliminate duplicates 6 1.563 1.402 0.618 0.204 0.600 0.200 N 0.729 ? Z: 7 5.860 2.054 0.358 0.181 0.833 0.500 CB 1.512 Z: 12 14.550 1.888 0.327 0.805 0.909 0.727 CB 1.476 12 residues pruned to eliminate duplicates Z: 6 3.883 1.896 0.091 0.675 0.800 0.800 CB 0.893 Z: 11 7.192 1.663 0.340 0.491 0.900 0.500 CB 1.144 11 residues pruned to eliminate duplicates Z: 9 2.710 1.714 0.005 0.187 0.750 0.625 CB 1.079 9 residues pruned to eliminate duplicates Z: 11 10.617 1.646 0.374 0.814 1.000 0.700 N 1.130 Z: 6 3.574 1.845 0.035 0.625 0.800 0.600 CB 0.930 6 residues pruned to eliminate duplicates 6 1.765 1.407 1.007 0.331 0.400 0.400 N 0.841 ? 6 1.562 1.584 0.331 0.421 0.400 0.400 CB 0.899 ? Z: 7 3.963 1.565 1.314 0.432 0.500 0.500 CB 0.959 Z: 11 4.076 1.635 0.641 0.217 0.600 0.300 CB 1.117 Z: 8 14.071 2.109 0.467 0.837 1.000 0.714 CB 1.285 5 residues pruned to eliminate duplicates Z: 7 2.195 1.577 0.280 0.463 0.667 0.333 CB 0.691 Z: 8 3.449 1.365 1.243 0.335 0.714 0.429 CB 0.714 Z: 7 3.676 1.981 -0.162 0.500 0.833 0.500 CB 1.084 6 residues pruned to eliminate duplicates Z: 6 6.587 1.759 0.703 0.589 1.000 0.600 CB 0.903 Z: 10 15.590 2.133 0.450 0.821 1.000 0.778 CB 1.272 11 residues pruned to eliminate duplicates Z: 8 6.866 1.977 0.180 0.533 0.714 0.714 CB 1.507 8 residues pruned to eliminate duplicates Z: 6 5.237 1.473 0.704 0.424 0.800 0.800 N 1.262 Z: 8 3.701 1.947 0.337 0.408 0.714 0.429 CB 0.828 Z: 8 5.769 1.501 0.535 0.390 0.857 0.429 CB 1.240 Z: 6 2.697 1.565 0.435 0.310 0.600 0.400 O 1.105 Z: 7 4.562 1.900 0.051 0.247 0.833 0.667 CB 1.497 7 residues pruned to eliminate duplicates Z: 6 5.803 1.827 0.540 0.462 1.000 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 7 6.068 1.825 0.346 0.746 0.667 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 7 7.051 1.901 0.444 0.639 0.833 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 3.488 1.200 0.863 0.620 1.000 0.500 N 0.569 Z: 6 2.271 1.196 0.511 0.329 1.000 0.600 CB 0.678 Z: 7 6.471 1.553 0.879 0.705 0.667 0.500 CA 1.127 7 residues pruned to eliminate duplicates Z: 8 3.615 1.433 0.170 0.512 0.857 0.286 N 0.940 Z: 10 4.414 1.448 0.463 0.333 0.778 0.222 CB 1.072 Z: 13 9.096 1.890 0.285 0.465 1.000 0.583 CB 1.120 13 residues pruned to eliminate duplicates Z: 9 5.251 1.670 0.744 0.269 0.750 0.500 N 1.105 Z: 12 3.342 1.624 -0.167 0.362 0.727 0.364 CB 1.188 8 residues pruned to eliminate duplicates Z: 14 10.109 1.679 0.520 0.560 1.000 0.615 CB 1.037 11 residues pruned to eliminate duplicates Z: 6 3.508 1.539 0.367 0.808 1.000 0.800 CB 0.570 Z: 10 5.671 1.780 0.330 0.455 0.778 0.667 N 1.075 9 residues pruned to eliminate duplicates Z: 9 12.522 1.860 0.558 0.671 0.875 0.500 CB 1.492 10 residues pruned to eliminate duplicates Z: 7 2.257 1.243 0.324 0.226 1.000 0.500 N 0.771 Z: 11 4.074 1.366 0.466 0.259 0.800 0.500 CB 1.059 Z: 10 11.284 1.924 0.476 0.452 1.000 0.556 CB 1.391 6 residues pruned to eliminate duplicates Z: 9 6.683 1.561 0.456 0.870 0.875 0.750 N 0.867 9 residues pruned to eliminate duplicates Z: 6 2.137 1.574 0.484 0.267 0.600 0.600 CB 0.889 Z: 10 2.937 1.789 0.135 0.239 0.556 0.222 CB 1.174 10 residues pruned to eliminate duplicates Z: 6 3.515 1.300 0.172 0.760 1.000 0.800 CB 0.819 Z: 10 4.737 1.724 0.039 0.334 0.889 0.556 CB 1.190 Z: 8 5.853 1.473 0.730 0.374 0.857 0.571 N 1.158 Z: 8 2.191 1.538 0.035 0.309 0.714 0.429 CB 0.900 8 residues pruned to eliminate duplicates Z: 7 3.386 1.494 0.576 0.431 0.833 0.500 CB 0.757 Z: 11 3.898 1.410 0.696 0.277 0.700 0.400 N 0.948 Z: 12 3.432 1.706 0.244 0.386 0.545 0.273 CB 1.008 12 residues pruned to eliminate duplicates Z: 8 2.413 1.757 0.071 0.223 0.857 0.571 CB 0.782 8 1.888 1.340 0.211 0.227 0.571 0.286 O 1.058 ? Z: 7 6.983 1.770 0.170 0.557 1.000 0.500 CB 1.302 Z: 9 4.210 1.948 0.202 0.330 0.750 0.250 CB 1.021 9 1.073 1.176 0.672 0.286 0.625 0.500 CB 0.393 ? Z: 9 9.435 1.911 0.539 0.674 0.750 0.750 CA 1.288 Z: 12 5.287 1.673 0.882 0.264 0.455 0.273 CB 1.458 Z: 9 3.060 1.532 0.547 0.220 0.500 0.250 N 1.268 9 residues pruned to eliminate duplicates 6 1.453 1.416 -0.122 0.458 0.800 0.200 CB 0.682 ? Z: 9 2.927 1.352 0.383 0.321 0.750 0.500 N 0.899 Z: 6 6.282 1.626 0.265 0.732 0.800 0.800 CB 1.386 6 residues pruned to eliminate duplicates Z: 11 12.897 1.868 0.745 0.753 0.700 0.500 CB 1.427 11 residues pruned to eliminate duplicates Z: 8 4.150 1.538 0.324 0.810 0.857 0.714 CB 0.686 7 residues pruned to eliminate duplicates Z: 6 2.670 1.554 0.909 0.109 0.600 0.400 N 1.101 Z: 13 11.989 1.853 0.413 0.594 0.917 0.500 CB 1.318 14 residues pruned to eliminate duplicates Z: 11 4.572 1.936 0.258 0.310 0.800 0.500 CB 0.916 Z: 7 7.396 2.152 0.166 0.271 1.000 0.500 CB 1.560 7 residues pruned to eliminate duplicates Z: 7 7.855 1.555 0.645 0.788 0.833 0.833 N 1.168 7 residues pruned to eliminate duplicates Z: 8 3.077 1.613 0.084 0.304 0.857 0.714 CB 0.966 Z: 6 2.740 1.194 0.103 0.704 1.000 0.800 O 0.773 Z: 8 8.838 1.794 0.520 0.740 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 7 2.707 1.584 0.564 0.337 0.667 0.500 CB 0.800 Z: 6 2.768 1.257 0.761 0.426 0.600 0.200 C 1.006 Using tripeptides from previous cycle as seeds Z: 8 3.581 1.560 0.122 0.449 0.857 0.286 CB 0.951 8 residues pruned to eliminate duplicates Z: 6 4.798 1.374 0.301 0.707 1.000 0.600 O 0.994 6 residues pruned to eliminate duplicates Z: 6 3.974 1.609 0.156 0.641 0.800 0.600 N 1.047 6 residues pruned to eliminate duplicates Z: 9 3.763 1.698 0.197 0.396 0.875 0.375 CB 0.835 6 residues pruned to eliminate duplicates Z: 7 4.837 1.476 0.609 0.471 0.667 0.667 CA 1.285 Z: 6 4.591 1.418 0.353 0.593 0.800 0.800 CA 1.224 6 residues pruned to eliminate duplicates Z: 16 5.039 1.680 0.346 0.224 0.667 0.400 CB 1.192 19 residues pruned to eliminate duplicates Z: 8 16.493 2.160 0.718 0.755 0.857 0.429 N 1.562 9 residues pruned to eliminate duplicates Z: 8 13.202 2.069 0.774 0.846 0.714 0.714 N 1.414 8 residues pruned to eliminate duplicates Z: 8 13.235 2.160 0.415 0.629 0.857 0.571 N 1.691 8 residues pruned to eliminate duplicates Z: 10 7.840 1.842 0.415 0.449 0.889 0.333 CB 1.188 Z: 8 12.147 2.071 0.682 0.439 0.857 0.571 N 1.637 11 residues pruned to eliminate duplicates Z: 8 5.480 1.796 -0.087 0.470 1.000 0.429 CB 1.302 8 residues pruned to eliminate duplicates Z: 11 4.522 1.614 -0.074 0.382 0.800 0.300 CA 1.356 11 residues pruned to eliminate duplicates Z: 9 5.000 1.788 0.040 0.447 0.750 0.375 CB 1.339 9 residues pruned to eliminate duplicates Z: 9 3.965 1.784 0.058 0.360 0.750 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 7 7.094 1.688 0.015 0.617 1.000 0.667 CB 1.514 Z: 6 4.088 1.523 0.316 0.327 0.800 0.600 CB 1.378 6 residues pruned to eliminate duplicates Z: 11 12.759 2.116 0.452 0.576 0.900 0.700 CB 1.356 11 residues pruned to eliminate duplicates Z: 6 2.857 1.641 0.265 0.618 1.000 0.800 CB 0.551 Z: 6 4.040 1.778 0.021 0.534 0.800 0.800 CB 1.204 6 residues pruned to eliminate duplicates Z: 9 4.376 1.723 0.382 0.349 0.625 0.500 O 1.225 9 residues pruned to eliminate duplicates Z: 7 2.783 1.824 0.356 0.273 0.667 0.667 CB 0.890 7 residues pruned to eliminate duplicates Z: 8 7.260 1.810 0.236 0.440 0.857 0.429 CA 1.522 8 residues pruned to eliminate duplicates Z: 6 4.154 1.465 0.632 0.430 0.800 0.400 O 1.045 6 residues pruned to eliminate duplicates Z: 6 6.170 1.851 0.473 0.313 1.000 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 8 11.271 1.793 0.769 0.527 1.000 0.714 N 1.308 8 residues pruned to eliminate duplicates Z: 8 6.564 1.728 0.141 0.507 0.857 0.429 N 1.456 8 residues pruned to eliminate duplicates Z: 8 3.876 1.612 0.090 0.378 0.857 0.286 CB 1.107 8 residues pruned to eliminate duplicates Z: 13 4.730 1.790 0.069 0.321 0.667 0.417 N 1.304 9 residues pruned to eliminate duplicates Z: 8 3.997 1.423 0.317 0.540 0.714 0.571 N 1.085 7 residues pruned to eliminate duplicates Z: 6 5.393 1.638 0.319 0.612 0.800 0.600 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 4.353 1.588 0.077 0.582 0.800 0.800 C 1.315 6 residues pruned to eliminate duplicates Z: 8 6.333 1.564 1.011 0.639 1.000 0.571 CB 0.668 7 1.658 1.764 -0.106 0.554 1.000 0.167 CB 0.408 ? Z: 9 16.803 2.162 0.597 0.588 1.000 0.375 CB 1.581 8 residues pruned to eliminate duplicates Z: 10 9.937 1.771 0.348 0.595 1.000 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 11 7.151 1.947 0.512 0.576 0.800 0.800 CB 0.892 11 residues pruned to eliminate duplicates Z: 8 8.006 1.951 0.253 0.824 0.857 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 7 9.094 2.095 0.328 0.656 0.833 0.667 CB 1.385 7 residues pruned to eliminate duplicates Z: 11 7.597 1.977 0.335 0.510 0.900 0.700 CB 1.001 11 residues pruned to eliminate duplicates Z: 12 5.767 1.951 0.181 0.468 0.818 0.545 CB 0.953 12 residues pruned to eliminate duplicates Z: 10 7.402 1.926 0.751 0.607 0.667 0.222 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 6.996 2.222 0.322 0.733 0.833 0.333 CB 0.946 7 residues pruned to eliminate duplicates Z: 7 10.624 2.073 0.549 0.763 1.000 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 6 5.980 2.277 0.395 0.655 0.800 0.200 CB 0.911 6 residues pruned to eliminate duplicates Z: 8 8.250 1.931 0.881 0.796 1.000 0.571 CB 0.662 8 residues pruned to eliminate duplicates Z: 8 12.484 1.780 0.591 0.773 1.000 0.714 N 1.309 7 residues pruned to eliminate duplicates Z: 9 9.993 1.913 0.649 0.766 0.875 0.500 CB 1.011 9 residues pruned to eliminate duplicates Z: 7 9.395 1.778 0.617 0.621 1.000 0.333 N 1.191 Z: 10 6.088 1.518 0.318 0.590 1.000 0.111 CB 0.930 6 residues pruned to eliminate duplicates Z: 7 7.206 1.433 0.538 0.815 1.000 0.500 CA 1.015 7 residues pruned to eliminate duplicates Z: 12 13.556 2.188 0.381 0.580 0.909 0.364 CB 1.377 26 residues pruned to eliminate duplicates Z: 7 7.551 1.825 0.335 0.794 1.000 0.833 CB 0.978 7 residues pruned to eliminate duplicates Z: 7 4.641 1.975 0.407 0.328 0.833 0.500 N 0.988 5 residues pruned to eliminate duplicates Z: 8 3.481 1.896 0.252 0.352 0.857 0.429 CB 0.759 8 residues pruned to eliminate duplicates Z: 8 3.320 1.789 0.678 0.181 0.857 0.429 CB 0.717 8 residues pruned to eliminate duplicates Z: 7 2.822 1.929 0.600 0.202 0.833 0.333 CB 0.638 6 residues pruned to eliminate duplicates Z: 6 11.568 1.685 1.160 0.532 1.000 0.200 N 1.378 8 residues pruned to eliminate duplicates Z: 6 5.887 1.549 0.500 0.832 1.000 0.600 CB 0.851 Z: 6 5.199 1.540 0.680 0.852 1.000 0.800 CB 0.665 12 residues pruned to eliminate duplicates Z: 9 5.523 1.621 0.455 0.448 0.875 0.625 CB 0.998 7 residues pruned to eliminate duplicates Z: 8 5.562 1.538 0.313 0.733 1.000 0.857 CB 0.844 8 residues pruned to eliminate duplicates Z: 10 13.313 1.837 0.616 0.613 0.889 0.444 CB 1.510 10 residues pruned to eliminate duplicates Z: 15 10.030 2.009 0.304 0.463 0.857 0.500 CB 1.239 20 residues pruned to eliminate duplicates Z: 6 11.771 1.919 0.475 0.829 1.000 0.600 CA 1.400 6 residues pruned to eliminate duplicates Z: 12 8.798 1.880 0.467 0.414 0.818 0.455 CB 1.286 15 residues pruned to eliminate duplicates Z: 12 19.982 1.973 0.450 0.850 1.000 0.727 N 1.561 11 residues pruned to eliminate duplicates Z: 11 19.070 2.093 0.516 0.883 1.000 0.800 CB 1.375 11 residues pruned to eliminate duplicates Z: 11 13.069 1.780 0.995 0.858 0.900 0.700 CB 0.952 11 residues pruned to eliminate duplicates Z: 14 9.693 1.820 0.580 0.462 0.846 0.462 CB 1.148 13 residues pruned to eliminate duplicates Z: 11 17.617 2.063 0.539 0.852 0.900 0.600 CB 1.442 11 residues pruned to eliminate duplicates Z: 13 8.691 1.899 0.661 0.363 0.667 0.250 CB 1.382 13 residues pruned to eliminate duplicates Z: 8 8.973 1.686 0.745 0.547 0.857 0.429 CB 1.285 8 residues pruned to eliminate duplicates Z: 7 4.467 1.999 -0.033 0.342 1.000 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 9 4.765 1.807 0.134 0.490 0.875 0.375 CB 0.949 9 residues pruned to eliminate duplicates Z: 8 8.075 1.927 0.537 0.398 0.857 0.571 CB 1.338 8 residues pruned to eliminate duplicates Z: 12 17.619 1.948 0.629 0.617 1.000 0.545 CB 1.498 10 residues pruned to eliminate duplicates Z: 7 16.355 2.138 0.695 0.707 1.000 0.500 CB 1.526 8 residues pruned to eliminate duplicates Z: 7 17.463 2.125 0.571 0.816 1.000 0.833 CB 1.622 7 residues pruned to eliminate duplicates Z: 13 11.723 1.915 0.553 0.496 0.833 0.417 CB 1.371 13 residues pruned to eliminate duplicates Z: 8 7.944 1.986 0.477 0.542 0.714 0.286 CB 1.375 8 residues pruned to eliminate duplicates Z: 10 14.361 2.071 0.406 0.624 1.000 0.667 N 1.462 10 residues pruned to eliminate duplicates Z: 11 15.410 2.037 0.511 0.617 1.000 0.700 CB 1.417 11 residues pruned to eliminate duplicates Z: 12 14.048 1.931 0.612 0.592 0.909 0.545 CB 1.371 12 residues pruned to eliminate duplicates Z: 18 7.447 1.863 0.301 0.288 0.765 0.294 CB 1.236 12 residues pruned to eliminate duplicates Z: 7 2.327 1.592 0.391 0.228 0.667 0.167 O 0.884 6 residues pruned to eliminate duplicates Z: 6 5.310 2.035 0.020 0.729 1.000 0.200 CB 0.931 5 residues pruned to eliminate duplicates Z: 8 4.420 1.734 0.029 0.828 0.857 0.571 CB 0.823 8 residues pruned to eliminate duplicates Z: 12 13.692 1.868 0.540 0.741 0.818 0.636 N 1.413 10 residues pruned to eliminate duplicates Z: 12 12.919 1.893 0.338 0.708 0.909 0.545 CB 1.401 12 residues pruned to eliminate duplicates Z: 12 12.064 2.102 0.223 0.510 0.909 0.545 CB 1.540 12 residues pruned to eliminate duplicates Z: 15 14.442 1.977 0.486 0.506 1.000 0.429 CB 1.307 31 residues pruned to eliminate duplicates Z: 10 8.188 1.934 0.151 0.634 0.889 0.333 CB 1.216 10 residues pruned to eliminate duplicates Z: 7 5.526 1.985 0.128 0.367 0.833 0.500 CB 1.394 7 residues pruned to eliminate duplicates Z: 10 13.301 2.117 0.834 0.495 0.889 0.556 CB 1.291 12 residues pruned to eliminate duplicates Z: 11 17.637 2.059 0.844 0.559 1.000 0.500 CB 1.388 11 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 7 E: 14 F: 7 G: 7 H: 11 I: 6 J: 8 K: 9 L: 10 M: 10 N: 24 O: 13 P: 17 Q: 11 R: 13 CC for partial structure against native data = 10.36 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.519, Connect. = 0.622 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.723 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 536 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.556 1.965 0.358 0.857 0.833 0.667 N 1.022 B: 9 10.201 2.127 0.379 0.609 0.875 0.750 CB 1.267 C: 6 5.295 2.054 0.002 0.725 0.800 0.800 CB 1.173 D: 10 8.675 2.081 -0.017 0.589 0.889 0.556 CB 1.460 E: 8 5.780 2.055 0.247 0.552 0.857 0.714 CB 0.946 6 residues pruned to eliminate duplicates F: 14 7.812 1.847 0.398 0.377 0.846 0.462 CB 1.130 G: 9 9.782 1.952 0.592 0.792 0.875 0.500 CB 0.985 H: 11 8.490 1.879 -0.101 0.862 0.900 0.800 N 1.297 9 residues pruned to eliminate duplicates I: 7 3.883 1.546 0.658 0.618 0.667 0.500 N 0.830 J: 7 10.150 2.075 0.162 0.764 1.000 0.500 CB 1.360 7 residues pruned to eliminate duplicates K: 6 3.892 1.553 0.279 0.723 1.000 0.800 N 0.716 6 residues pruned to eliminate duplicates L: 10 5.557 2.043 0.240 0.509 0.778 0.444 CB 0.931 10 residues pruned to eliminate duplicates M: 11 6.239 1.884 0.373 0.438 0.700 0.600 CB 1.162 7 residues pruned to eliminate duplicates N: 7 7.421 1.913 0.205 0.853 1.000 0.667 CB 0.971 7 residues pruned to eliminate duplicates 7 1.149 1.878 0.004 0.376 0.833 0.333 CB 0.341 ? O: 9 6.360 1.842 0.348 0.426 0.750 0.500 N 1.303 9 residues pruned to eliminate duplicates P: 6 10.311 2.060 0.980 0.437 0.800 0.400 CB 1.507 Q: 7 6.881 1.548 0.561 0.725 1.000 0.833 O 0.949 R: 10 6.125 1.591 0.348 0.398 0.778 0.556 O 1.363 S: 8 11.539 2.020 0.446 0.770 0.857 0.571 N 1.371 8 residues pruned to eliminate duplicates T: 6 4.251 1.514 0.077 0.603 1.000 1.000 O 1.057 U: 15 10.619 2.025 0.481 0.377 0.857 0.286 CB 1.258 10 residues pruned to eliminate duplicates V: 9 7.649 1.994 0.367 0.705 0.875 0.875 CB 0.941 W: 8 7.968 1.947 0.661 0.427 0.714 0.286 CB 1.407 8 residues pruned to eliminate duplicates X: 7 7.408 1.762 0.264 0.781 1.000 0.833 CB 1.060 7 residues pruned to eliminate duplicates Y: 7 2.731 1.592 0.180 0.809 0.833 0.500 N 0.544 Z: 6 10.562 1.920 0.444 0.814 1.000 1.000 CB 1.296 6 residues pruned to eliminate duplicates Z: 11 12.546 1.852 0.258 0.889 1.000 0.800 CB 1.226 Z: 8 3.331 1.802 0.106 0.263 0.714 0.286 N 1.158 Z: 7 5.010 1.913 -0.221 0.505 0.833 0.500 N 1.639 7 residues pruned to eliminate duplicates Z: 7 5.727 1.604 0.345 0.778 0.833 0.500 CB 1.017 Z: 6 7.803 1.897 0.204 0.814 1.000 0.800 CB 1.163 6 residues pruned to eliminate duplicates Z: 9 7.270 1.636 0.481 0.774 0.875 0.750 N 0.952 9 residues pruned to eliminate duplicates Z: 8 6.726 2.024 0.220 0.501 0.857 0.571 CB 1.200 8 residues pruned to eliminate duplicates Z: 6 4.542 2.128 0.063 0.567 1.000 0.800 CB 0.842 6 residues pruned to eliminate duplicates Z: 9 8.884 1.600 0.429 0.679 1.000 0.875 N 1.166 Z: 6 4.227 2.095 0.066 0.359 0.800 0.400 CB 1.232 6 residues pruned to eliminate duplicates Z: 7 5.651 1.466 0.551 0.699 0.833 0.500 CA 1.015 Z: 7 4.382 1.786 0.216 0.463 1.000 0.667 CB 0.856 Z: 12 16.518 1.856 0.495 0.835 1.000 0.727 CB 1.345 11 residues pruned to eliminate duplicates Z: 6 2.111 1.573 0.209 0.242 0.600 0.400 N 1.115 Z: 6 2.597 1.584 0.447 0.459 0.600 0.600 CB 0.881 Z: 7 2.949 1.341 0.549 0.490 0.667 0.500 N 0.878 Z: 6 2.161 1.382 0.166 0.266 0.800 0.600 N 0.978 Z: 10 3.916 1.611 0.899 0.175 0.556 0.333 CB 1.138 Z: 11 5.246 1.585 0.377 0.522 0.800 0.500 CB 0.930 Z: 8 7.084 1.668 0.453 0.580 0.857 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 7 6.085 1.873 0.382 0.598 1.000 0.500 N 0.874 Z: 10 6.474 1.517 0.460 0.533 0.889 0.667 N 1.061 6 residues pruned to eliminate duplicates Z: 6 5.710 1.691 0.173 0.770 0.800 0.400 CB 1.267 6 residues pruned to eliminate duplicates Z: 6 2.414 1.497 0.363 0.296 0.800 0.600 CB 0.831 Z: 6 5.031 1.438 1.081 0.479 0.800 0.400 CA 0.960 Z: 6 3.924 1.572 0.467 0.432 0.800 0.800 CB 1.020 Z: 6 7.406 1.875 0.276 0.789 0.800 0.600 CB 1.343 6 residues pruned to eliminate duplicates Z: 7 9.207 1.766 0.426 0.632 1.000 0.833 N 1.319 9 residues pruned to eliminate duplicates Z: 7 10.265 1.923 0.499 0.629 0.833 0.667 CB 1.545 Z: 9 6.720 1.595 0.562 0.555 1.000 0.500 CB 0.904 Z: 7 7.435 1.970 0.500 0.743 0.833 0.833 CB 0.992 Z: 8 9.888 1.716 0.608 0.559 1.000 0.429 CB 1.279 7 residues pruned to eliminate duplicates Z: 7 3.790 1.951 0.393 0.315 0.667 0.500 N 1.048 4 residues pruned to eliminate duplicates Z: 8 2.773 1.411 0.696 0.208 0.714 0.286 N 0.866 Z: 7 2.869 1.777 0.827 0.237 0.500 0.333 CB 0.979 Z: 6 3.292 1.677 0.012 0.625 0.800 0.400 CB 0.964 Z: 8 11.253 1.812 0.504 0.773 1.000 0.714 CB 1.225 7 residues pruned to eliminate duplicates Z: 6 7.035 1.714 0.135 0.604 1.000 0.400 CA 1.465 5 residues pruned to eliminate duplicates Z: 8 2.704 1.405 0.816 0.367 0.571 0.429 O 0.808 Z: 9 4.568 1.657 0.665 0.297 0.625 0.500 CB 1.175 Z: 6 3.968 1.728 0.164 0.300 0.800 0.800 N 1.378 Z: 11 2.836 1.129 0.693 0.384 0.800 0.600 CB 0.664 Z: 6 8.795 1.814 0.892 0.574 0.800 0.600 CB 1.333 Z: 6 2.854 1.451 0.288 0.326 1.000 1.000 CB 0.827 Z: 7 4.447 1.511 0.332 0.404 0.833 0.333 CB 1.197 Z: 6 5.107 1.948 0.373 0.581 1.000 0.600 CB 0.790 Z: 6 2.266 1.386 -0.071 0.355 0.800 0.400 N 1.152 Z: 10 3.923 1.432 0.613 0.393 0.667 0.667 CB 0.951 10 residues pruned to eliminate duplicates 6 1.610 1.246 0.234 0.335 0.800 0.400 CB 0.701 ? Z: 6 3.627 1.685 0.252 0.294 0.800 0.600 CB 1.211 Z: 6 4.459 1.547 0.368 0.620 0.800 0.800 N 1.052 Z: 7 3.675 1.666 0.480 0.506 1.000 0.333 CB 0.605 Z: 7 12.755 1.900 0.914 0.592 1.000 0.500 CB 1.311 9 residues pruned to eliminate duplicates 6 1.728 1.177 0.001 0.418 0.800 0.600 N 0.894 ? Z: 6 3.738 1.550 0.667 0.822 1.000 0.600 CB 0.490 Z: 7 5.528 1.961 0.344 0.381 0.833 0.500 CB 1.166 Z: 10 3.588 1.493 0.475 0.419 0.667 0.556 CB 0.886 Z: 7 5.333 1.317 0.602 0.676 1.000 0.667 CA 0.878 Z: 7 7.976 1.655 0.655 0.669 0.833 0.833 O 1.221 Z: 8 3.686 1.796 0.218 0.301 0.571 0.286 N 1.392 6 1.840 1.558 0.121 0.100 0.800 0.400 O 0.981 ? Z: 11 7.636 1.906 0.544 0.393 0.800 0.600 CB 1.148 Z: 9 7.653 1.403 0.376 0.788 1.000 0.625 CB 1.088 Z: 11 5.001 1.789 0.421 0.333 0.800 0.400 CB 0.933 11 residues pruned to eliminate duplicates Z: 6 2.010 1.427 1.570 0.181 0.400 0.200 N 0.900 Z: 6 4.266 1.517 0.921 0.378 0.600 0.600 CB 1.243 Z: 9 3.890 1.361 0.463 0.363 0.875 0.375 N 0.914 Using tripeptides from previous cycle as seeds Z: 11 3.735 1.456 0.247 0.315 0.800 0.300 CB 0.997 9 residues pruned to eliminate duplicates Z: 9 7.059 1.457 0.367 0.712 1.000 0.875 CB 1.034 Z: 8 8.529 1.562 0.376 0.739 1.000 0.857 CB 1.211 9 residues pruned to eliminate duplicates Z: 9 4.365 1.355 0.229 0.719 0.875 0.750 CB 0.869 9 residues pruned to eliminate duplicates Z: 7 3.404 1.686 0.198 0.289 0.667 0.333 N 1.309 Z: 8 2.281 1.531 0.049 0.260 0.714 0.286 N 0.988 6 residues pruned to eliminate duplicates Z: 10 4.203 1.467 0.439 0.398 0.778 0.556 CB 0.950 9 residues pruned to eliminate duplicates Z: 6 4.189 1.723 0.115 0.550 1.000 0.600 N 0.929 6 residues pruned to eliminate duplicates Z: 6 4.153 1.744 0.247 0.765 0.800 0.400 N 0.844 7 residues pruned to eliminate duplicates Z: 6 4.867 1.901 0.190 0.613 1.000 0.600 CB 0.864 5 residues pruned to eliminate duplicates Z: 6 3.580 1.700 0.152 0.345 1.000 0.400 N 0.967 5 residues pruned to eliminate duplicates Z: 7 6.670 1.637 0.594 0.519 0.833 0.333 O 1.229 7 residues pruned to eliminate duplicates Z: 6 7.505 1.735 0.741 0.573 0.800 0.600 CA 1.295 7 residues pruned to eliminate duplicates Z: 7 5.207 1.522 0.547 0.681 0.833 0.500 CB 0.917 7 residues pruned to eliminate duplicates Z: 10 6.233 1.593 0.411 0.408 0.778 0.556 O 1.308 8 residues pruned to eliminate duplicates Z: 8 7.536 1.971 0.330 0.696 0.714 0.143 N 1.272 8 residues pruned to eliminate duplicates Z: 11 7.801 1.880 0.218 0.568 0.700 0.200 N 1.441 10 residues pruned to eliminate duplicates Z: 7 10.209 2.095 0.510 0.749 0.833 0.667 CB 1.266 9 residues pruned to eliminate duplicates Z: 8 17.026 2.004 0.699 0.658 1.000 0.571 CA 1.631 7 residues pruned to eliminate duplicates Z: 8 10.904 2.063 0.478 0.489 1.000 0.714 CA 1.366 8 residues pruned to eliminate duplicates Z: 10 8.506 1.736 0.210 0.575 1.000 0.333 CB 1.257 11 residues pruned to eliminate duplicates Z: 6 9.365 1.665 1.009 0.454 1.000 0.600 CB 1.311 Z: 10 9.231 2.122 0.390 0.575 0.778 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 6 3.202 1.737 0.230 0.538 0.800 0.800 N 0.807 Z: 6 5.126 1.672 0.645 0.266 1.000 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 10 13.156 1.996 0.368 0.663 1.000 0.667 CB 1.381 8 residues pruned to eliminate duplicates Z: 8 11.921 1.977 0.309 0.675 1.000 0.429 CB 1.482 8 residues pruned to eliminate duplicates Z: 10 9.050 2.023 0.085 0.627 1.000 0.556 CB 1.220 10 residues pruned to eliminate duplicates Z: 9 8.573 1.921 0.324 0.512 0.875 0.375 CB 1.346 9 residues pruned to eliminate duplicates Z: 10 7.330 1.916 0.441 0.528 0.778 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 11 8.026 1.928 0.579 0.486 0.800 0.300 CB 1.057 11 residues pruned to eliminate duplicates Z: 11 10.576 1.904 0.463 0.530 1.000 0.700 CB 1.165 11 residues pruned to eliminate duplicates Z: 8 8.926 1.656 0.504 0.654 1.000 0.429 O 1.174 Z: 8 12.318 1.672 0.572 0.796 1.000 0.714 CA 1.367 8 residues pruned to eliminate duplicates Z: 8 10.359 1.704 0.633 0.707 0.857 0.571 O 1.359 8 residues pruned to eliminate duplicates Z: 6 10.449 1.757 0.590 0.740 1.000 0.600 N 1.349 6 residues pruned to eliminate duplicates Z: 8 5.647 1.742 0.428 0.532 0.857 0.429 CB 0.970 Z: 6 2.663 1.547 0.390 0.683 0.800 0.600 N 0.585 6 residues pruned to eliminate duplicates Z: 10 5.157 1.555 0.710 0.317 0.667 0.444 CB 1.188 27 residues pruned to eliminate duplicates Z: 8 3.817 1.682 0.249 0.337 0.714 0.286 CB 1.149 Z: 7 4.420 1.566 0.522 0.453 0.667 0.167 N 1.191 7 residues pruned to eliminate duplicates Z: 6 8.757 2.068 0.240 0.549 1.000 0.400 CB 1.455 13 residues pruned to eliminate duplicates Z: 12 17.484 2.213 0.427 0.571 1.000 0.364 CB 1.558 21 residues pruned to eliminate duplicates Z: 7 12.040 1.931 0.491 0.807 1.000 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 10 5.428 1.879 0.648 0.173 0.778 0.222 CB 1.115 10 residues pruned to eliminate duplicates Z: 14 7.105 2.002 0.523 0.347 0.692 0.385 N 1.102 14 residues pruned to eliminate duplicates Z: 7 5.674 2.059 0.561 0.247 0.833 0.500 N 1.158 8 residues pruned to eliminate duplicates Z: 7 5.765 1.691 0.279 0.432 1.000 0.500 N 1.168 Z: 6 5.836 1.561 0.676 0.490 0.800 0.800 CB 1.260 Z: 6 6.150 1.503 0.774 0.733 1.000 1.000 CA 0.837 11 residues pruned to eliminate duplicates Z: 7 7.619 1.840 0.298 0.555 1.000 0.500 CA 1.236 6 residues pruned to eliminate duplicates Z: 7 7.539 1.805 0.406 0.696 1.000 0.833 CA 1.014 8 residues pruned to eliminate duplicates Z: 8 4.512 1.510 0.314 0.679 0.857 0.571 CB 0.851 7 residues pruned to eliminate duplicates Z: 11 14.085 1.787 0.473 0.713 0.900 0.700 CB 1.550 12 residues pruned to eliminate duplicates Z: 12 12.798 1.765 0.436 0.793 0.909 0.545 N 1.295 12 residues pruned to eliminate duplicates Z: 10 13.120 1.937 0.559 0.744 1.000 0.556 CB 1.164 10 residues pruned to eliminate duplicates Z: 14 13.693 1.735 0.617 0.693 1.000 0.769 CB 1.135 13 residues pruned to eliminate duplicates Z: 12 18.589 1.897 0.594 0.845 1.000 0.818 CB 1.379 13 residues pruned to eliminate duplicates Z: 12 16.634 1.789 0.645 0.889 0.909 0.636 N 1.350 12 residues pruned to eliminate duplicates Z: 11 13.464 1.825 0.561 0.756 0.900 0.700 CB 1.322 11 residues pruned to eliminate duplicates Z: 7 9.652 1.901 0.323 0.638 1.000 0.500 CB 1.378 7 residues pruned to eliminate duplicates Z: 8 5.471 1.699 0.439 0.750 1.000 0.714 CB 0.676 8 residues pruned to eliminate duplicates Z: 7 6.903 1.879 0.360 0.502 1.000 0.500 N 1.100 Z: 6 2.942 1.775 0.092 0.571 0.800 0.400 N 0.793 6 residues pruned to eliminate duplicates Z: 7 5.531 1.964 0.532 0.294 0.833 0.333 N 1.134 7 residues pruned to eliminate duplicates Z: 10 11.093 1.931 0.486 0.487 0.889 0.556 CB 1.470 24 residues pruned to eliminate duplicates Z: 6 13.364 1.973 0.566 0.818 1.000 0.800 CB 1.468 6 residues pruned to eliminate duplicates Z: 7 12.590 1.858 0.603 0.661 1.000 0.500 CB 1.486 6 residues pruned to eliminate duplicates Z: 7 8.859 1.752 0.561 0.679 0.833 0.167 CB 1.345 7 residues pruned to eliminate duplicates Z: 11 9.249 1.785 0.347 0.539 1.000 0.500 CB 1.170 11 residues pruned to eliminate duplicates Z: 12 9.164 1.859 0.322 0.506 1.000 0.455 CB 1.118 12 residues pruned to eliminate duplicates Z: 9 11.856 2.156 0.372 0.551 0.875 0.125 CB 1.540 Z: 10 6.158 1.983 0.343 0.297 0.667 0.444 CB 1.450 10 residues pruned to eliminate duplicates Z: 10 7.535 2.056 0.235 0.302 0.889 0.222 CB 1.387 10 residues pruned to eliminate duplicates Z: 9 6.285 2.073 0.472 0.235 0.750 0.375 CB 1.322 9 residues pruned to eliminate duplicates Z: 6 8.067 2.167 0.809 0.366 0.600 0.400 O 1.770 14 residues pruned to eliminate duplicates Z: 10 10.256 1.739 0.644 0.557 0.889 0.222 CB 1.272 7 residues pruned to eliminate duplicates Z: 10 9.021 1.696 0.582 0.569 0.889 0.111 CB 1.179 10 residues pruned to eliminate duplicates Z: 17 7.924 1.767 0.277 0.515 0.875 0.375 CB 0.989 Z: 6 4.816 2.012 0.565 0.313 0.800 0.200 N 1.052 9 residues pruned to eliminate duplicates 208 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 11 E: 6 F: 7 G: 7 H: 11 I: 11 J: 8 K: 10 L: 8 M: 8 N: 8 O: 9 P: 6 Q: 8 R: 10 S: 8 T: 13 U: 12 V: 11 W: 11 X: 6 CC for partial structure against native data = 11.98 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 24 used as input for final density modification = 0.300, Contrast = 0.512, Connect. = 0.636 for dens.mod. cycle 1 = 0.301, Contrast = 0.599, Connect. = 0.668 for dens.mod. cycle 2 = 0.301, Contrast = 0.631, Connect. = 0.700 for dens.mod. cycle 3 = 0.301, Contrast = 0.623, Connect. = 0.707 for dens.mod. cycle 4 = 0.301, Contrast = 0.620, Connect. = 0.713 for dens.mod. cycle 5 = 0.301, Contrast = 0.617, Connect. = 0.717 for dens.mod. cycle 6 = 0.301, Contrast = 0.615, Connect. = 0.721 for dens.mod. cycle 7 = 0.301, Contrast = 0.613, Connect. = 0.724 for dens.mod. cycle 8 = 0.301, Contrast = 0.611, Connect. = 0.726 for dens.mod. cycle 9 = 0.301, Contrast = 0.610, Connect. = 0.728 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.44 - 4.31 - 3.76 - 3.41 - 3.16 - 2.98 - 2.82 - 2.70 - 2.60 - 2.50 0.663 0.703 0.714 0.693 0.606 0.588 0.560 0.535 0.513 0.490 0.816 0.862 0.869 0.856 0.773 0.744 0.724 0.687 0.683 0.609 N 3678 3667 3678 3696 3743 3501 3909 3602 3492 3623 Estimated mean FOM = 0.607 Pseudo-free CC = 62.83 % Best trace (cycle 24 with CC 12.80%) was saved as ./1vl0-2.5-parrot-hancs/1vl0-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 40.5 - FFTs and peak-searches 80.5 - Sphere of influence 2.7 - Rest of density modification 0.0 - Alpha-helix search 5542.7 - Tripeptide search 7767.7 - Chain tracing 0.0 - NCS analysis 94.9 - B-value refinement for trace 1.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:04:46 Total time: 13531.61 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 226.75 Used memory is bytes: 60640120