null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 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: ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.ins Phases from ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.phi Native data from ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.hkl Listing output to ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.lst Phases output to ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.phs Poly-Ala trace output to ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 23616 Reflections read from file ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.phi 23616 Reflections read from file ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.hkl 23616 Unique data, highest resolution = 3.200 Angstroms Anisotropic scaling: intensities multiplied by 0.005531h^2 -0.000225k^2 -0.000070l^2 +0.000000kl +0.000000hl +0.000000hk 371 Reflections with d > 3.400 and 0 in range 3.400 > d > 3.200 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 68 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.666 = 0.300, Contrast = 0.345, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.409, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.508, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.533, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1708 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 608 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.785 1.580 0.317 0.712 0.833 0.833 CB 1.318 B: 10 7.571 1.604 0.346 0.527 0.889 0.667 N 1.280 C: 13 5.971 1.478 0.215 0.418 0.833 0.417 CB 1.255 D: 6 3.175 1.714 0.117 0.634 0.800 0.800 CB 0.817 E: 7 5.845 1.670 0.174 0.489 0.833 0.333 N 1.477 F: 13 7.790 1.494 0.197 0.596 0.833 0.583 N 1.377 G: 7 5.531 1.602 0.182 0.585 1.000 0.500 CB 1.100 H: 8 9.624 1.738 0.479 0.524 0.857 0.286 C 1.613 I: 8 4.428 1.602 0.065 0.594 0.714 0.571 CB 1.255 11 residues pruned to eliminate duplicates J: 6 4.708 1.680 0.285 0.392 0.800 0.400 CB 1.365 K: 8 7.111 1.745 0.417 0.583 0.857 0.714 CB 1.171 L: 14 6.657 1.470 0.505 0.337 0.846 0.462 CB 1.178 M: 7 3.384 1.552 0.208 0.301 0.833 0.500 N 1.103 N: 7 5.507 1.437 0.427 0.542 0.833 0.667 CB 1.262 O: 7 5.021 1.731 0.309 0.453 0.667 0.333 N 1.423 P: 8 4.348 1.554 0.155 0.416 0.857 0.571 CB 1.167 Q: 15 4.642 1.628 0.275 0.342 0.571 0.357 CB 1.242 R: 6 2.211 1.214 0.402 0.674 0.600 0.600 CB 0.825 S: 7 7.493 1.597 0.589 0.662 0.833 0.333 CB 1.244 T: 8 6.230 1.600 0.207 0.675 0.714 0.429 C 1.453 7 residues pruned to eliminate duplicates U: 11 5.531 1.707 0.201 0.403 0.700 0.500 CB 1.349 V: 10 5.387 1.622 0.422 0.426 0.667 0.444 N 1.261 W: 8 4.201 1.634 0.671 0.391 0.571 0.429 CB 1.142 X: 6 5.330 1.623 0.229 0.566 0.800 0.600 CB 1.402 Y: 6 6.294 1.605 0.588 0.663 0.800 0.600 O 1.187 Z: 8 4.175 1.613 0.512 0.290 0.571 0.429 O 1.434 Z: 8 2.345 1.466 0.332 0.211 0.571 0.286 CB 1.117 Z: 7 6.438 1.737 0.404 0.530 0.833 0.500 CB 1.256 Z: 7 3.740 1.341 0.728 0.480 0.667 0.667 CB 1.008 Z: 8 7.742 1.550 0.421 0.716 0.857 0.429 N 1.275 Z: 15 4.656 1.626 0.115 0.309 0.786 0.571 CB 1.081 Z: 8 3.288 1.404 0.432 0.286 0.714 0.429 N 1.101 8 residues pruned to eliminate duplicates Z: 11 5.331 1.603 0.410 0.160 0.800 0.500 N 1.414 Z: 8 7.889 1.667 0.275 0.660 0.857 0.571 N 1.411 Z: 7 4.219 1.547 0.025 0.436 1.000 0.667 N 1.160 Z: 7 4.432 1.345 0.192 0.544 1.000 1.000 O 1.081 Z: 11 7.179 1.659 0.408 0.342 0.800 0.500 N 1.443 Z: 6 6.883 1.621 0.270 0.786 1.000 0.600 N 1.163 Z: 10 5.958 1.572 0.134 0.600 0.778 0.333 CB 1.303 6 1.448 1.601 0.240 0.100 0.600 0.200 CB 0.907 ? Z: 7 5.975 1.659 0.304 0.441 0.833 0.167 N 1.438 Z: 8 5.267 1.506 0.003 0.660 1.000 0.714 N 1.136 Z: 6 4.617 1.639 0.193 0.352 0.800 0.400 CB 1.550 Z: 13 7.347 1.739 0.186 0.437 0.750 0.583 O 1.462 6 residues pruned to eliminate duplicates Z: 11 3.394 1.414 0.431 0.267 0.600 0.300 N 1.152 Z: 9 3.029 1.445 0.271 0.206 0.750 0.500 CB 1.101 Z: 7 2.008 1.391 0.012 0.250 0.667 0.500 O 1.165 Z: 7 6.077 1.542 0.455 0.563 0.833 0.667 N 1.248 Z: 7 3.455 1.450 0.060 0.371 1.000 0.333 N 1.054 7 1.277 1.397 0.318 0.186 0.500 0.167 CB 0.825 ? Z: 6 3.480 1.566 0.488 0.371 0.600 0.200 CB 1.277 Z: 8 6.975 1.515 0.361 0.531 1.000 0.571 CB 1.240 Z: 12 4.073 1.517 0.218 0.200 0.818 0.364 N 1.160 Z: 7 7.997 1.495 0.381 0.696 1.000 0.833 C 1.322 Z: 6 3.958 1.380 0.743 0.366 0.800 0.400 N 1.062 Z: 6 3.830 1.656 -0.068 0.465 1.000 0.800 N 1.150 6 residues pruned to eliminate duplicates Z: 9 5.232 1.511 0.128 0.546 0.875 0.500 O 1.186 Z: 6 8.065 1.812 0.114 0.802 1.000 0.800 N 1.372 7 residues pruned to eliminate duplicates Z: 9 2.808 1.443 0.291 0.231 0.750 0.500 N 0.972 6 residues pruned to eliminate duplicates Z: 11 3.772 1.490 0.365 0.241 0.800 0.300 CB 0.989 Z: 6 2.946 1.417 0.562 0.413 0.800 0.400 CB 0.815 Z: 9 5.466 1.571 0.457 0.574 0.625 0.375 N 1.259 7 residues pruned to eliminate duplicates Z: 9 5.877 1.635 0.214 0.582 0.875 0.250 CB 1.106 8 residues pruned to eliminate duplicates Z: 6 3.378 1.573 -0.004 0.652 0.800 0.600 CB 1.046 Z: 7 4.629 1.648 -0.004 0.700 1.000 0.833 CB 0.960 Z: 7 3.470 1.526 0.093 0.388 0.833 0.333 N 1.148 Z: 7 5.089 1.623 0.275 0.500 1.000 0.500 CB 1.003 Z: 11 4.125 1.590 0.442 0.168 0.700 0.300 CB 1.217 Z: 7 4.652 1.628 0.496 0.771 0.667 0.667 O 0.921 Z: 10 3.760 1.547 -0.091 0.407 0.889 0.333 CB 1.106 Z: 15 4.896 1.479 0.497 0.415 0.571 0.357 N 1.130 Z: 7 4.492 1.604 0.174 0.371 0.833 0.667 CB 1.342 Z: 8 5.794 1.589 0.249 0.495 1.000 0.571 CB 1.109 6 residues pruned to eliminate duplicates Z: 7 5.993 1.507 0.596 0.682 0.833 0.833 CB 1.033 Z: 14 9.867 1.597 0.511 0.469 0.846 0.615 N 1.383 Z: 7 4.092 1.622 0.005 0.525 0.833 0.500 O 1.199 Z: 10 2.570 1.451 0.137 0.164 0.667 0.444 O 1.172 Z: 8 4.246 1.545 -0.019 0.606 0.857 0.429 CB 1.118 Z: 6 2.178 1.592 -0.050 0.495 1.000 0.400 CB 0.647 Z: 7 7.478 1.625 0.410 0.684 0.833 0.833 CB 1.351 Z: 10 3.911 1.453 0.226 0.655 0.778 0.444 O 0.815 Z: 8 4.755 1.611 0.429 0.333 0.714 0.571 CB 1.312 Z: 7 3.535 1.508 0.236 0.493 0.667 0.333 CB 1.170 Z: 7 4.825 1.607 -0.111 0.721 1.000 0.500 N 1.128 Z: 16 6.289 1.567 0.161 0.420 0.733 0.467 CB 1.323 Z: 15 6.580 1.442 0.330 0.369 0.857 0.429 C 1.231 Z: 8 3.647 1.344 0.603 0.622 0.571 0.571 CB 0.998 Z: 9 3.664 1.437 0.300 0.494 0.750 0.625 N 0.931 Z: 6 6.467 1.640 0.320 0.607 1.000 0.600 N 1.206 Z: 6 4.218 1.343 0.465 0.551 0.800 0.800 C 1.141 6 1.985 1.593 0.084 0.239 0.600 0.600 CB 1.159 ? 6 1.675 1.486 0.177 0.288 0.600 0.600 CB 0.906 ? Z: 6 4.114 1.491 -0.003 0.585 1.000 0.800 N 1.140 Z: 8 4.972 1.479 0.440 0.385 0.857 0.429 CB 1.163 Z: 9 4.760 1.599 0.269 0.234 0.875 0.625 N 1.291 6 1.502 1.514 0.182 0.210 0.600 0.400 CB 0.880 ? Z: 7 6.389 1.420 0.515 0.749 0.833 0.333 CB 1.165 Z: 9 6.007 1.608 0.515 0.381 0.750 0.500 CB 1.320 13 residues pruned to eliminate duplicates Z: 6 2.969 1.458 0.593 0.440 0.800 0.400 N 0.760 Z: 6 4.022 1.683 0.349 0.409 0.600 0.600 CB 1.453 6 residues pruned to eliminate duplicates Z: 9 4.577 1.596 -0.055 0.566 1.000 0.750 CB 1.006 Z: 7 5.717 1.618 0.108 0.701 0.833 0.833 CB 1.302 Z: 6 3.336 1.551 0.229 0.380 0.800 0.600 CB 1.111 6 residues pruned to eliminate duplicates 7 1.863 1.361 0.121 0.273 0.667 0.333 CB 0.966 ? Z: 9 3.750 1.580 0.329 0.306 0.625 0.500 CB 1.254 Z: 11 2.629 1.299 0.019 0.235 0.900 0.500 N 0.950 Z: 11 3.625 1.567 0.192 0.324 0.700 0.400 CB 1.063 Z: 10 4.242 1.418 0.240 0.589 0.778 0.556 CB 0.950 Z: 6 2.510 1.568 0.077 0.320 0.600 0.600 N 1.351 Z: 10 5.982 1.648 0.085 0.409 0.889 0.444 N 1.380 Z: 7 2.218 1.486 -0.176 0.387 0.833 0.500 CB 1.001 Z: 6 2.297 1.260 0.289 0.708 0.800 0.400 CB 0.655 Z: 9 3.244 1.562 0.082 0.345 0.875 0.500 CB 0.917 8 residues pruned to eliminate duplicates Z: 6 5.841 1.594 0.104 0.665 1.000 0.800 O 1.274 Z: 6 4.903 1.521 -0.130 0.806 1.000 1.000 N 1.269 Z: 12 2.904 1.623 -0.124 0.283 0.636 0.455 CB 1.236 12 residues pruned to eliminate duplicates Z: 10 7.101 1.605 0.487 0.551 0.778 0.667 N 1.213 Z: 8 4.594 1.605 0.322 0.453 0.714 0.429 O 1.203 Z: 14 8.005 1.683 0.337 0.508 0.769 0.308 N 1.272 Z: 9 3.594 1.588 0.147 0.341 0.750 0.375 CB 1.106 9 residues pruned to eliminate duplicates Z: 8 3.882 1.455 0.467 0.417 0.857 0.429 N 0.875 Z: 6 3.218 1.475 0.570 0.626 0.600 0.600 CB 0.920 6 1.858 1.411 0.444 0.642 0.600 0.600 CB 0.595 ? Z: 7 4.213 1.291 0.728 0.357 0.833 0.500 CB 1.078 Z: 8 5.368 1.714 0.194 0.329 0.857 0.714 O 1.396 Z: 16 7.768 1.582 0.526 0.401 0.867 0.667 CB 1.064 8 residues pruned to eliminate duplicates Z: 10 3.031 1.321 0.461 0.150 0.667 0.333 CB 1.208 Z: 7 6.110 1.558 0.287 0.505 1.000 0.667 N 1.238 Z: 8 2.487 1.430 0.464 0.204 0.714 0.429 CB 0.892 6 1.897 1.382 -0.208 0.573 0.800 0.400 O 0.903 ? Z: 15 5.378 1.528 0.416 0.121 0.786 0.214 N 1.362 Z: 12 2.748 1.607 0.047 0.165 0.727 0.182 CB 1.019 Z: 7 4.100 1.568 -0.049 0.613 0.833 0.500 O 1.209 7 residues pruned to eliminate duplicates Z: 6 3.295 1.437 0.644 0.556 0.800 0.200 N 0.739 Z: 6 4.344 1.509 0.194 0.646 0.800 0.400 N 1.176 Z: 8 4.039 1.671 0.217 0.213 0.857 0.286 CB 1.228 Z: 11 6.401 1.520 0.515 0.400 0.800 0.500 CB 1.220 10 residues pruned to eliminate duplicates Z: 6 6.123 1.576 0.075 0.680 1.000 0.800 N 1.370 Z: 9 4.943 1.615 0.564 0.340 0.625 0.375 N 1.318 Z: 9 3.261 1.433 0.394 0.397 0.875 0.500 CB 0.736 Z: 6 2.737 1.734 0.102 0.231 0.800 0.600 CB 1.095 Z: 6 3.255 1.473 0.272 0.488 0.800 0.600 CB 0.983 Z: 14 7.816 1.452 0.321 0.690 0.846 0.538 N 1.122 Z: 7 3.093 1.406 0.629 0.272 0.833 0.167 N 0.857 Z: 11 4.846 1.573 0.161 0.302 0.800 0.600 O 1.308 Z: 17 5.938 1.530 0.166 0.414 0.688 0.438 O 1.324 Z: 9 8.029 1.740 0.253 0.489 1.000 0.625 CB 1.315 14 residues pruned to eliminate duplicates Z: 7 2.891 1.366 0.592 0.325 0.667 0.500 N 0.987 Z: 9 9.772 1.556 0.845 0.899 1.000 0.875 CB 0.860 Z: 10 6.145 1.579 0.189 0.575 0.778 0.556 CB 1.305 10 residues pruned to eliminate duplicates Z: 7 5.181 1.670 0.446 0.406 0.667 0.667 O 1.450 6 1.985 1.266 0.426 0.376 0.800 0.400 CB 0.702 ? Z: 8 2.986 1.635 0.385 0.191 0.571 0.286 CB 1.262 Z: 8 5.038 1.200 0.749 0.649 0.857 0.429 CB 0.922 Z: 6 2.134 1.342 0.445 0.306 0.600 0.200 N 1.019 Z: 6 3.460 1.455 0.161 0.377 0.800 0.600 N 1.307 Z: 11 4.538 1.490 0.210 0.263 0.800 0.500 N 1.303 Z: 22 5.553 1.521 0.218 0.356 0.667 0.524 CB 1.147 6 residues pruned to eliminate duplicates Z: 9 3.746 1.474 0.595 0.300 0.750 0.250 CB 0.939 Z: 9 2.378 1.515 0.033 0.205 0.625 0.500 CB 1.219 Z: 11 5.574 1.669 0.324 0.289 0.700 0.400 O 1.444 Z: 6 4.709 1.465 -0.151 0.793 1.000 0.600 N 1.309 Z: 6 2.583 1.112 0.493 0.388 0.800 0.400 N 0.979 Z: 8 4.246 1.667 0.224 0.352 0.857 0.429 O 1.078 Z: 8 4.846 1.546 0.393 0.425 0.714 0.429 O 1.288 8 residues pruned to eliminate duplicates Z: 6 3.007 1.482 0.294 0.309 0.800 0.600 CB 1.084 Z: 8 4.138 1.429 0.281 0.443 0.857 0.571 N 1.057 Z: 13 4.606 1.660 0.482 0.349 0.500 0.250 CB 1.274 8 residues pruned to eliminate duplicates Z: 10 6.326 1.539 0.637 0.601 0.667 0.444 CB 1.141 15 residues pruned to eliminate duplicates Z: 6 2.697 1.526 0.669 0.117 0.800 0.400 CB 0.960 Z: 9 3.529 1.490 -0.027 0.485 1.000 0.750 CB 0.873 Z: 6 4.468 1.694 -0.074 0.429 1.000 0.400 O 1.370 Z: 9 6.281 1.650 0.182 0.398 0.875 0.625 O 1.449 6 residues pruned to eliminate duplicates Z: 6 2.743 1.448 0.437 0.829 0.800 0.600 CB 0.555 Z: 12 3.547 1.330 0.055 0.337 0.727 0.455 N 1.252 Z: 11 3.543 1.494 0.336 0.261 0.600 0.200 CB 1.230 Z: 9 3.691 1.527 0.167 0.309 0.750 0.375 N 1.207 5 residues pruned to eliminate duplicates Z: 7 4.389 1.339 0.313 0.569 0.833 0.500 C 1.145 Z: 7 3.080 1.562 0.106 0.246 0.833 0.500 CB 1.171 Z: 9 5.525 1.193 0.456 0.889 1.000 0.875 O 0.810 Z: 6 4.897 1.560 0.179 0.765 1.000 0.600 N 0.941 Z: 15 6.933 1.370 0.666 0.648 0.643 0.286 CB 1.100 13 residues pruned to eliminate duplicates Z: 6 2.137 1.353 0.309 0.519 0.600 0.400 N 0.883 10 1.770 1.288 0.291 0.343 0.667 0.333 CB 0.632 ? Z: 9 4.494 1.482 0.367 0.517 0.750 0.375 CB 1.029 Z: 11 7.833 1.547 0.403 0.461 0.800 0.500 CB 1.484 Z: 9 2.473 1.409 0.358 0.123 0.625 0.375 CB 1.173 Z: 13 8.598 1.454 0.398 0.755 0.833 0.333 O 1.168 6 residues pruned to eliminate duplicates Z: 6 2.700 1.300 0.250 0.559 0.800 0.800 N 0.877 Z: 9 2.646 1.510 0.140 0.304 0.625 0.500 O 1.082 Z: 9 4.689 1.533 0.266 0.711 0.750 0.750 CB 0.940 9 residues pruned to eliminate duplicates Z: 7 2.132 1.380 0.454 0.126 0.667 0.333 N 1.039 8 1.878 1.421 -0.113 0.233 0.857 0.571 CB 0.897 ? Z: 7 2.984 1.434 0.587 0.580 0.667 0.500 O 0.743 Z: 9 4.482 1.683 0.207 0.368 0.625 0.625 CB 1.438 Z: 8 3.309 1.508 0.467 0.271 0.571 0.571 CB 1.283 7 1.731 1.333 0.031 0.396 0.500 0.500 CB 1.147 ? Z: 16 7.577 1.579 0.253 0.509 0.733 0.400 N 1.337 Z: 12 4.849 1.467 0.119 0.436 0.727 0.364 N 1.308 12 residues pruned to eliminate duplicates Z: 12 4.161 1.457 0.846 0.242 0.545 0.273 N 1.152 Z: 8 4.202 1.517 0.150 0.346 0.857 0.429 CB 1.255 4 residues pruned to eliminate duplicates Z: 7 2.326 1.496 0.075 0.359 0.833 0.500 CB 0.826 7 1.756 1.182 0.313 0.330 0.833 0.500 N 0.668 ? Z: 6 2.789 1.503 0.303 0.428 0.600 0.400 CB 1.144 Z: 7 3.356 1.384 0.101 0.446 0.833 0.333 CB 1.141 6 1.584 1.471 0.104 0.186 0.600 0.200 N 1.060 ? Z: 8 3.503 1.544 0.058 0.410 0.857 0.571 CB 1.039 Z: 8 6.556 1.558 0.413 0.594 0.857 0.857 N 1.200 6 residues pruned to eliminate duplicates 419 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 7 D: 10 E: 10 F: 13 G: 11 H: 7 I: 7 J: 7 K: 7 L: 7 M: 14 N: 7 O: 6 P: 13 Q: 7 R: 6 S: 8 T: 14 U: 17 V: 14 W: 11 X: 17 Y: 7 Z: 6 Z: 8 Z: 12 Z: 9 Z: 6 Z: 12 Z: 11 Z: 13 Z: 9 Z: 6 Z: 16 Z: 12 Z: 6 Z: 6 Z: 12 Z: 20 Z: 12 CC for partial structure against native data = 19.46 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.461, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1948 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 571 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.532 1.932 0.217 0.426 0.800 0.600 O 1.422 B: 7 6.353 1.822 0.230 0.617 0.833 0.833 N 1.243 C: 10 8.807 1.887 0.331 0.538 0.778 0.556 CB 1.448 D: 14 5.808 1.740 0.244 0.338 0.692 0.385 CB 1.282 E: 6 7.775 1.847 -0.037 0.804 1.000 0.800 N 1.500 F: 11 4.853 1.763 0.149 0.298 0.700 0.500 CB 1.356 11 residues pruned to eliminate duplicates G: 11 8.733 1.792 0.374 0.496 0.700 0.600 O 1.608 H: 7 4.161 1.917 -0.310 0.584 0.833 0.667 CB 1.422 I: 8 6.537 1.491 0.459 0.604 0.857 0.286 N 1.201 J: 11 9.072 1.718 0.225 0.522 0.900 0.700 N 1.482 K: 10 2.753 1.597 -0.104 0.219 0.778 0.556 O 1.146 L: 6 4.259 1.672 0.540 0.395 0.800 0.400 CB 1.034 M: 11 9.254 1.727 0.345 0.576 0.900 0.500 CB 1.300 11 residues pruned to eliminate duplicates N: 9 5.724 1.853 -0.018 0.559 0.750 0.500 CB 1.399 12 residues pruned to eliminate duplicates O: 12 6.727 1.613 0.440 0.355 0.727 0.455 CB 1.404 P: 6 3.587 1.796 -0.053 0.459 0.800 0.600 CB 1.230 Q: 7 3.099 1.475 0.304 0.409 0.833 0.667 CB 0.868 R: 6 3.578 1.790 0.324 0.229 0.600 0.600 O 1.544 8 1.886 1.526 0.055 0.071 0.571 0.429 N 1.356 ? S: 10 3.684 1.516 0.216 0.504 0.778 0.444 CB 0.853 T: 8 6.072 1.912 0.067 0.545 0.714 0.571 CB 1.508 8 residues pruned to eliminate duplicates U: 8 8.130 1.735 0.621 0.594 0.714 0.286 CB 1.399 V: 12 4.795 1.730 0.162 0.311 0.727 0.545 CB 1.219 12 residues pruned to eliminate duplicates W: 6 4.066 1.800 -0.249 0.594 0.800 0.600 O 1.538 X: 14 7.519 1.738 0.393 0.167 0.923 0.385 CB 1.399 Y: 7 2.201 1.502 0.026 0.326 0.667 0.667 CB 1.059 Z: 7 2.106 1.325 0.560 0.267 0.500 0.333 O 1.084 Z: 6 4.559 1.594 0.314 0.447 0.800 0.600 CB 1.285 Z: 11 5.716 1.831 0.280 0.362 0.700 0.600 CB 1.278 6 residues pruned to eliminate duplicates Z: 12 5.501 1.564 0.533 0.318 0.727 0.455 CB 1.162 Z: 10 4.601 1.466 0.204 0.445 0.778 0.444 CB 1.182 Z: 7 3.535 1.545 0.159 0.364 0.833 0.500 CB 1.120 Z: 6 3.530 1.791 -0.008 0.625 0.800 0.600 CB 0.987 Z: 10 4.521 1.573 0.350 0.438 0.667 0.556 N 1.134 Z: 6 4.952 1.671 0.112 0.634 0.800 0.800 N 1.314 6 1.392 1.482 0.416 0.301 0.600 0.400 N 0.617 ? Z: 15 5.781 1.508 0.251 0.410 0.857 0.357 CB 1.050 Z: 6 7.385 1.709 0.258 0.795 1.000 0.800 CB 1.186 Z: 6 7.004 1.594 0.302 0.704 1.000 0.800 N 1.253 Z: 7 4.119 1.518 0.252 0.375 0.833 0.667 CB 1.214 Z: 8 6.982 1.818 0.320 0.463 1.000 0.429 CB 1.141 Z: 6 3.455 1.771 0.211 0.304 0.600 0.400 CB 1.493 Z: 10 3.228 1.567 0.245 0.275 0.556 0.444 CB 1.282 Z: 6 2.689 1.694 -0.182 0.309 0.800 0.400 O 1.341 6 residues pruned to eliminate duplicates Z: 13 7.550 1.685 0.286 0.520 0.750 0.750 CB 1.315 Z: 10 5.138 1.509 0.044 0.383 0.889 0.444 CB 1.385 Z: 6 4.738 1.795 0.411 0.334 0.600 0.400 N 1.671 Z: 6 3.489 1.549 -0.256 0.616 1.000 0.400 CB 1.213 Z: 15 5.863 1.519 0.351 0.257 0.786 0.500 CB 1.283 Z: 6 3.994 1.842 0.121 0.541 0.800 0.400 CB 1.039 Z: 6 3.640 1.645 0.188 0.666 0.800 0.800 O 0.893 Z: 6 2.758 1.692 0.349 0.327 0.600 0.400 CB 1.089 Z: 10 4.368 1.601 0.066 0.392 0.778 0.556 N 1.230 14 residues pruned to eliminate duplicates Z: 9 8.466 1.710 0.199 0.645 0.875 0.500 CB 1.458 Z: 10 4.734 1.596 0.153 0.378 0.778 0.444 CB 1.255 Z: 8 3.295 1.556 0.168 0.272 0.714 0.429 O 1.243 Z: 9 7.642 1.411 0.656 0.726 0.875 0.625 CB 1.078 Z: 15 3.827 1.566 0.081 0.205 0.714 0.357 CB 1.200 Z: 9 5.171 1.784 0.218 0.293 0.750 0.375 CB 1.415 Z: 8 7.247 1.703 0.241 0.533 1.000 0.429 CB 1.254 Z: 7 7.366 1.818 0.239 0.558 1.000 0.667 CB 1.263 6 residues pruned to eliminate duplicates Z: 6 4.765 1.630 0.022 0.608 0.800 0.400 O 1.443 Z: 8 5.301 1.604 0.096 0.734 1.000 0.571 CB 0.923 6 residues pruned to eliminate duplicates Z: 7 6.578 1.655 0.337 0.479 1.000 0.500 CB 1.239 Z: 18 5.059 1.367 0.306 0.280 0.765 0.353 CB 1.152 Z: 7 6.593 1.593 0.804 0.557 0.833 0.333 CB 1.064 Z: 6 7.072 1.708 -0.014 0.728 1.000 0.600 CB 1.530 Z: 20 9.743 1.730 0.362 0.375 0.789 0.474 CB 1.372 14 residues pruned to eliminate duplicates Z: 6 2.776 1.690 0.390 0.422 0.600 0.400 CB 0.955 Z: 7 3.459 1.710 0.082 0.351 0.667 0.500 CB 1.345 Z: 6 3.420 1.309 0.700 0.449 0.800 0.400 N 0.905 Z: 7 3.988 1.781 -0.183 0.507 0.833 0.333 O 1.333 7 residues pruned to eliminate duplicates Z: 6 2.660 1.543 0.306 0.299 0.600 0.400 CB 1.232 Z: 6 2.744 1.392 0.071 0.791 1.000 0.600 CB 0.638 Z: 6 2.689 1.748 0.362 0.269 0.600 0.200 N 1.094 Z: 7 3.929 1.496 0.002 0.567 0.833 0.833 CB 1.204 Z: 7 2.604 1.571 0.321 0.293 0.500 0.333 O 1.292 Z: 8 2.762 1.624 0.349 0.214 0.857 0.429 CB 0.779 Z: 7 3.985 1.456 0.227 0.376 1.000 0.833 CB 1.040 5 residues pruned to eliminate duplicates Z: 6 2.127 1.627 -0.005 0.307 0.600 0.600 O 1.213 Z: 10 4.803 1.558 0.634 0.229 0.667 0.111 C 1.293 Z: 8 2.500 1.503 0.182 0.279 0.714 0.571 CB 0.956 Z: 6 3.911 1.590 0.246 0.286 0.800 0.800 N 1.404 Z: 11 4.529 1.585 0.296 0.254 0.700 0.300 CB 1.321 Z: 8 2.659 1.604 0.165 0.219 0.571 0.286 O 1.310 6 1.930 1.441 0.080 0.377 0.800 0.200 CB 0.791 ? Z: 8 4.412 1.443 0.163 0.290 1.000 0.714 CB 1.258 Z: 9 4.070 1.706 0.076 0.523 0.875 0.625 CB 0.876 Z: 7 4.583 1.703 0.471 0.367 0.667 0.500 N 1.291 Z: 6 3.123 1.471 0.445 0.414 0.800 0.600 CB 0.898 Z: 7 6.110 1.581 0.222 0.662 1.000 0.500 CB 1.111 Z: 10 2.441 1.694 0.108 0.237 0.556 0.444 CB 1.058 Z: 8 3.217 1.488 0.600 0.278 0.571 0.429 CB 1.149 Z: 6 3.331 1.479 0.088 0.427 0.800 0.800 C 1.248 Z: 8 4.239 1.585 0.090 0.309 0.857 0.857 CB 1.337 Z: 9 3.319 1.489 0.623 0.299 0.625 0.250 N 0.973 Z: 6 4.163 1.657 0.285 0.232 1.000 0.400 O 1.194 Z: 7 2.519 1.452 -0.121 0.326 0.833 0.500 O 1.171 Z: 13 6.172 1.737 0.452 0.559 0.833 0.583 CB 0.801 Z: 6 3.219 1.520 -0.093 0.522 0.800 0.600 N 1.277 Z: 8 4.523 1.567 0.050 0.419 0.857 0.286 CB 1.319 6 1.941 1.718 -0.056 0.294 0.600 0.600 CB 1.123 ? Z: 7 4.015 1.713 0.427 0.386 0.667 0.500 N 1.134 Z: 6 3.991 1.306 0.455 0.650 0.800 0.800 O 1.021 Z: 8 4.852 1.522 0.340 0.342 1.000 0.571 CB 1.068 Z: 8 2.308 1.392 0.567 0.617 0.714 0.429 N 0.501 Z: 8 3.273 1.399 0.240 0.475 0.714 0.429 CB 1.023 Z: 6 2.598 1.314 0.692 0.288 0.600 0.600 N 1.106 Z: 14 4.323 1.645 0.340 0.242 0.615 0.077 CB 1.191 Z: 9 5.366 1.540 0.054 0.577 0.875 0.625 CB 1.240 9 residues pruned to eliminate duplicates Z: 6 2.108 1.201 0.555 0.378 0.800 0.400 O 0.719 Z: 13 6.253 1.811 0.400 0.503 0.667 0.167 CB 1.065 Z: 8 3.056 1.483 0.194 0.717 1.000 0.857 CB 0.536 Z: 10 3.478 1.468 -0.032 0.431 0.778 0.333 N 1.127 Z: 7 2.896 1.496 -0.084 0.352 0.833 0.667 CB 1.216 Z: 6 3.170 1.602 0.284 0.446 0.600 0.400 O 1.215 6 residues pruned to eliminate duplicates Z: 7 2.204 1.283 0.622 0.127 0.667 0.167 O 1.033 Z: 6 4.297 1.649 0.342 0.280 0.800 0.600 N 1.393 Z: 6 4.269 1.510 0.369 0.464 0.800 0.400 N 1.197 Z: 7 4.486 1.591 0.149 0.453 0.833 0.333 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 2.005 1.372 0.446 0.571 0.667 0.333 CB 0.578 Z: 7 3.654 1.848 0.153 0.318 0.833 0.833 CB 1.027 Z: 7 2.520 1.144 0.874 0.446 0.667 0.333 N 0.762 7 1.674 1.564 0.278 0.160 0.500 0.167 O 1.037 ? Z: 12 5.514 1.623 0.190 0.619 0.818 0.455 CB 0.941 Z: 6 3.596 1.113 0.831 0.423 1.000 0.600 CB 0.855 Z: 10 6.025 1.523 0.618 0.314 0.778 0.556 N 1.287 Z: 6 6.377 1.494 0.488 0.763 0.800 0.800 O 1.269 Z: 6 4.453 1.459 0.207 0.482 1.000 0.600 CB 1.151 Z: 8 2.479 1.373 0.239 0.228 0.714 0.429 CB 1.059 Z: 6 2.954 1.362 0.342 0.449 0.800 0.600 CB 0.952 Z: 6 2.507 1.698 0.323 0.265 0.600 0.400 CB 1.087 Z: 8 5.164 1.737 0.046 0.533 0.857 0.286 CB 1.214 7 residues pruned to eliminate duplicates Z: 7 2.566 1.431 -0.005 0.356 0.833 0.333 CB 1.032 6 1.923 1.618 -0.165 0.466 0.600 0.400 N 1.098 ? 7 1.542 1.349 0.216 0.244 0.500 0.333 CB 1.032 ? Z: 8 4.992 1.201 0.688 0.783 0.857 0.571 CB 0.846 Z: 8 2.624 1.232 0.057 0.491 0.857 0.429 O 0.897 Z: 8 3.057 1.645 0.529 0.118 0.571 0.286 CB 1.302 7 residues pruned to eliminate duplicates Z: 11 2.503 1.394 0.491 0.184 0.600 0.500 CB 0.927 6 1.865 1.504 -0.384 0.624 0.800 0.600 CB 1.001 ? Z: 6 3.045 1.543 -0.121 0.453 1.000 0.800 CB 1.053 6 residues pruned to eliminate duplicates Z: 8 2.992 1.535 0.393 0.203 0.714 0.571 N 1.053 Z: 7 3.535 1.444 0.677 0.317 0.667 0.167 CB 1.094 Z: 8 4.513 1.674 0.306 0.149 0.857 0.429 N 1.402 6 residues pruned to eliminate duplicates Z: 8 5.704 1.562 0.417 0.351 0.857 0.429 CB 1.334 Z: 6 2.587 1.561 0.187 0.318 0.600 0.600 O 1.273 Z: 6 2.165 1.784 -0.080 0.176 0.800 0.600 CB 1.092 Z: 7 2.486 1.465 0.210 0.557 0.500 0.333 O 1.084 Z: 15 6.313 1.725 0.115 0.178 0.857 0.357 CB 1.510 15 residues pruned to eliminate duplicates Z: 7 4.029 1.543 1.062 0.659 0.667 0.500 CB 0.669 Z: 6 3.464 1.586 0.459 0.250 0.800 0.200 N 1.116 Z: 6 2.471 1.377 0.209 0.336 0.800 0.400 CB 0.992 Z: 7 4.927 1.554 0.504 0.531 0.833 0.667 CB 1.001 Z: 11 4.579 1.381 0.511 0.282 0.800 0.200 CB 1.109 Z: 9 3.850 1.732 0.370 0.155 0.625 0.375 CB 1.400 Z: 7 4.656 1.159 0.641 0.734 0.833 0.667 CB 0.971 6 1.578 1.485 -0.148 0.440 0.600 0.400 CB 0.989 ? Z: 13 5.248 1.639 0.217 0.536 0.667 0.417 N 1.099 Z: 7 3.539 1.452 0.590 0.238 0.833 0.333 CB 1.019 Using tripeptides from previous cycle as seeds Z: 7 2.139 1.464 0.411 0.260 0.667 0.500 CB 0.834 Z: 6 3.885 1.940 0.198 0.265 0.600 0.200 O 1.628 Z: 8 7.505 1.935 0.166 0.414 0.857 0.286 CB 1.605 14 residues pruned to eliminate duplicates Z: 10 6.449 1.863 0.111 0.322 0.889 0.222 CB 1.422 13 residues pruned to eliminate duplicates Z: 6 2.991 1.526 0.225 0.476 0.800 0.200 CB 0.916 3 residues pruned to eliminate duplicates Z: 6 3.792 1.559 0.303 0.265 0.800 0.400 CB 1.363 Z: 6 2.431 1.686 -0.001 0.280 0.800 0.200 CB 1.034 Z: 6 7.157 1.655 0.338 0.482 1.000 0.600 CB 1.473 Z: 6 3.264 1.479 0.308 0.498 1.000 0.600 CB 0.757 Z: 6 2.200 1.137 0.785 0.264 0.800 0.600 CA 0.792 Z: 9 5.085 1.729 0.313 0.456 0.750 0.375 CB 1.105 6 residues pruned to eliminate duplicates Z: 6 4.382 1.532 0.454 0.293 1.000 0.600 CB 1.110 Z: 8 5.852 1.642 0.020 0.595 1.000 0.714 O 1.206 4 residues pruned to eliminate duplicates Z: 6 6.167 1.731 1.079 0.465 0.800 0.600 CB 0.992 Z: 7 8.026 1.624 0.731 0.650 0.833 0.500 O 1.216 5 residues pruned to eliminate duplicates Z: 9 11.220 1.640 0.672 0.827 0.875 0.500 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 3.098 1.590 0.502 0.430 0.500 0.167 CB 1.139 6 1.982 1.070 0.320 0.401 1.000 0.600 O 0.696 ? 6 1.784 1.359 0.214 0.288 0.800 0.400 CB 0.767 ? Z: 8 3.193 1.484 0.501 0.287 0.571 0.571 O 1.204 Z: 8 2.837 1.439 0.847 0.272 0.571 0.286 CB 0.915 7 residues pruned to eliminate duplicates Z: 7 4.123 1.586 0.534 0.314 0.667 0.333 N 1.276 7 residues pruned to eliminate duplicates Z: 7 3.822 1.589 0.340 0.343 0.667 0.500 N 1.304 7 residues pruned to eliminate duplicates Z: 6 3.880 1.625 0.555 0.259 0.600 0.600 N 1.508 6 residues pruned to eliminate duplicates Z: 13 10.233 1.575 0.441 0.465 0.917 0.583 O 1.472 14 residues pruned to eliminate duplicates Z: 6 3.605 1.284 0.426 0.378 1.000 0.600 CB 1.002 Z: 6 3.052 1.617 0.143 0.386 0.800 0.400 CB 1.042 Z: 10 3.998 1.329 0.314 0.536 1.000 0.444 CB 0.737 Z: 6 5.331 1.871 0.112 0.311 1.000 0.800 O 1.412 6 1.618 1.652 -0.017 0.554 0.600 0.200 CB 0.704 ? Z: 7 3.594 1.520 0.188 0.620 1.000 0.667 CB 0.726 Z: 7 4.980 1.576 0.272 0.516 0.833 0.333 CB 1.198 Z: 13 5.652 1.620 0.458 0.268 0.750 0.250 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 5.161 1.505 0.478 0.444 0.750 0.250 CB 1.158 9 residues pruned to eliminate duplicates Z: 13 6.842 1.564 0.581 0.292 0.833 0.417 N 1.210 Z: 16 8.420 1.718 0.364 0.341 0.800 0.467 CB 1.380 38 residues pruned to eliminate duplicates Z: 6 7.400 1.880 0.656 0.527 0.800 0.600 CB 1.294 6 residues pruned to eliminate duplicates Z: 16 6.662 1.599 0.276 0.322 0.800 0.467 CB 1.283 16 residues pruned to eliminate duplicates Z: 6 3.982 1.694 0.336 0.534 0.600 0.400 N 1.268 6 residues pruned to eliminate duplicates Z: 7 4.069 1.767 0.251 0.452 0.833 0.500 CB 0.947 7 residues pruned to eliminate duplicates Z: 10 4.652 1.630 0.100 0.463 1.000 0.333 CB 0.898 13 residues pruned to eliminate duplicates Z: 7 3.094 1.452 0.072 0.238 0.833 0.333 CB 1.320 Z: 12 10.397 1.615 0.589 0.533 0.909 0.545 CB 1.301 12 residues pruned to eliminate duplicates Z: 7 3.098 1.418 0.061 0.491 0.833 0.667 O 1.018 Z: 10 5.831 1.616 0.186 0.655 0.778 0.556 O 1.129 Z: 12 7.193 1.713 0.331 0.504 0.727 0.364 N 1.303 10 residues pruned to eliminate duplicates Z: 13 6.551 1.608 0.311 0.437 0.750 0.333 O 1.277 13 residues pruned to eliminate duplicates Z: 13 4.974 1.631 0.372 0.295 0.667 0.500 N 1.210 10 residues pruned to eliminate duplicates Z: 12 8.588 1.559 0.422 0.684 0.818 0.545 CB 1.206 22 residues pruned to eliminate duplicates Z: 7 5.249 1.731 0.260 0.749 1.000 0.833 CB 0.787 7 residues pruned to eliminate duplicates Z: 10 5.424 1.586 0.245 0.702 0.889 0.333 CB 0.857 10 residues pruned to eliminate duplicates Z: 7 4.845 1.771 0.008 0.440 0.833 0.500 N 1.414 5 residues pruned to eliminate duplicates Z: 7 2.551 1.561 0.131 0.721 1.000 0.833 CB 0.483 Z: 7 3.300 1.508 0.353 0.520 0.667 0.333 CB 0.971 7 residues pruned to eliminate duplicates Z: 8 2.776 1.472 0.255 0.201 0.714 0.429 N 1.135 Z: 11 7.803 1.337 0.751 0.655 0.800 0.600 N 1.141 8 residues pruned to eliminate duplicates Z: 10 7.762 1.302 0.761 0.653 0.889 0.556 N 1.100 10 residues pruned to eliminate duplicates Z: 12 4.587 1.432 0.342 0.384 0.636 0.273 CB 1.279 12 residues pruned to eliminate duplicates Z: 8 8.306 1.415 0.563 0.701 1.000 0.571 O 1.183 Z: 7 7.870 1.507 0.712 0.658 0.833 0.667 N 1.290 7 residues pruned to eliminate duplicates Z: 13 5.675 1.318 0.535 0.533 0.750 0.333 CB 1.046 21 residues pruned to eliminate duplicates Z: 6 2.150 1.832 -0.045 0.129 0.600 0.200 O 1.455 Z: 8 3.302 1.586 0.244 0.663 0.714 0.286 CB 0.762 Z: 8 2.509 1.583 0.409 0.480 0.571 0.143 CB 0.759 8 residues pruned to eliminate duplicates Z: 9 9.841 1.692 0.538 0.599 1.000 0.375 O 1.216 Z: 9 7.843 1.663 0.470 0.785 0.875 0.625 CB 1.009 9 residues pruned to eliminate duplicates Z: 19 9.000 1.622 0.348 0.509 0.722 0.389 CB 1.331 17 residues pruned to eliminate duplicates Z: 9 7.692 1.742 0.891 0.676 0.750 0.500 CB 0.936 9 residues pruned to eliminate duplicates Z: 12 6.702 1.772 0.462 0.454 0.818 0.455 CB 0.999 30 residues pruned to eliminate duplicates Z: 8 8.034 1.730 0.557 0.833 0.714 0.429 CB 1.184 8 residues pruned to eliminate duplicates Z: 8 8.437 1.788 0.554 0.612 0.857 0.714 CB 1.204 8 residues pruned to eliminate duplicates Z: 11 8.345 1.752 0.570 0.619 0.700 0.500 CB 1.225 11 residues pruned to eliminate duplicates Z: 13 4.425 1.712 0.430 0.203 0.667 0.250 CB 1.113 Z: 8 3.000 1.525 0.110 0.303 0.857 0.429 N 0.974 Z: 7 2.480 1.498 0.211 0.227 0.667 0.500 N 1.152 15 residues pruned to eliminate duplicates Z: 10 4.516 1.818 0.110 0.254 0.667 0.667 N 1.484 10 residues pruned to eliminate duplicates Z: 8 6.851 1.910 0.130 0.408 0.857 0.571 CB 1.543 8 residues pruned to eliminate duplicates Z: 8 3.412 1.624 0.046 0.209 0.857 0.429 N 1.250 8 residues pruned to eliminate duplicates Z: 12 4.576 1.555 0.172 0.357 0.727 0.364 CB 1.215 12 residues pruned to eliminate duplicates Z: 10 5.566 1.697 0.067 0.392 0.778 0.667 CB 1.477 Z: 6 4.837 1.569 0.169 0.559 1.000 0.800 O 1.114 10 residues pruned to eliminate duplicates Z: 6 2.742 1.379 0.209 0.375 1.000 0.800 CB 0.841 Z: 7 5.666 1.784 0.171 0.343 0.833 0.500 N 1.577 11 residues pruned to eliminate duplicates Z: 6 2.873 1.406 0.272 0.271 0.800 0.600 N 1.164 Z: 8 3.280 1.429 0.241 0.365 0.857 0.286 CB 0.943 Z: 6 3.812 1.716 0.087 0.228 0.800 0.400 N 1.569 Z: 7 4.824 1.599 0.211 0.471 0.833 0.667 N 1.257 Z: 19 5.944 1.598 0.507 0.249 0.667 0.333 CB 1.166 7 residues pruned to eliminate duplicates Z: 8 7.828 1.457 0.634 0.801 0.857 0.857 N 1.115 8 residues pruned to eliminate duplicates Z: 17 10.017 1.700 0.395 0.428 0.875 0.562 N 1.301 13 residues pruned to eliminate duplicates Z: 8 6.564 1.836 0.170 0.446 0.857 0.143 O 1.424 8 residues pruned to eliminate duplicates 270 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 11 D: 6 E: 15 F: 7 G: 20 H: 12 I: 8 J: 8 K: 8 L: 8 M: 8 N: 8 O: 6 P: 11 Q: 6 R: 10 S: 9 T: 13 U: 6 V: 10 W: 13 X: 8 Y: 12 Z: 20 Z: 9 CC for partial structure against native data = 12.97 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.508, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.633, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.636, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.639, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.640, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.638, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.637, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2016 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 557 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.129 1.830 0.745 0.417 1.000 0.800 CB 1.394 B: 7 6.049 1.941 -0.080 0.622 0.833 0.500 CB 1.479 C: 6 2.831 1.869 0.099 0.299 0.600 0.400 CB 1.286 D: 6 6.444 1.969 0.467 0.351 0.800 0.400 O 1.466 E: 7 3.437 1.767 0.149 0.478 0.833 0.167 CB 0.848 6 residues pruned to eliminate duplicates F: 6 5.968 1.937 -0.129 0.610 1.000 1.000 CB 1.425 G: 6 4.788 1.645 0.300 0.294 0.800 0.600 N 1.576 H: 10 4.072 1.764 0.264 0.234 0.556 0.222 N 1.493 I: 10 7.211 2.055 0.601 0.252 0.556 0.444 CB 1.750 J: 7 3.337 1.928 0.089 0.190 0.667 0.500 CB 1.410 K: 7 3.521 1.773 -0.003 0.490 0.667 0.500 CB 1.232 L: 10 4.514 1.976 0.057 0.166 0.667 0.222 CB 1.623 10 residues pruned to eliminate duplicates M: 7 6.605 1.792 0.326 0.386 1.000 0.500 CB 1.281 N: 10 6.586 1.716 0.411 0.436 0.667 0.444 O 1.452 6 residues pruned to eliminate duplicates O: 10 6.883 1.784 0.179 0.616 0.667 0.444 N 1.467 P: 10 4.290 1.689 0.558 0.264 0.556 0.444 CB 1.281 Q: 7 4.924 1.816 0.133 0.360 1.000 0.333 CB 1.136 7 1.805 1.653 -0.172 0.246 0.500 0.333 CB 1.443 ? R: 7 9.366 1.669 0.235 0.618 1.000 0.500 O 1.659 S: 6 3.286 1.921 0.009 0.376 0.600 0.600 O 1.443 6 residues pruned to eliminate duplicates T: 9 4.666 1.770 0.208 0.369 0.750 0.375 CB 1.184 U: 6 4.738 1.889 0.324 0.561 0.600 0.200 N 1.332 V: 7 9.174 1.939 0.533 0.498 0.833 0.500 CB 1.516 W: 6 12.038 2.053 0.402 0.511 1.000 0.600 CB 1.851 X: 7 6.665 1.944 -0.102 0.663 0.833 0.500 CB 1.609 6 residues pruned to eliminate duplicates Y: 7 5.263 1.652 0.087 0.405 1.000 0.667 CB 1.322 Z: 6 2.745 1.574 0.303 0.269 0.600 0.400 CB 1.298 Z: 12 5.925 1.775 0.147 0.320 0.818 0.273 CB 1.309 10 residues pruned to eliminate duplicates Z: 9 6.113 1.755 0.053 0.562 0.875 0.375 CB 1.258 Z: 7 2.501 1.813 0.261 0.324 0.667 0.500 CB 0.813 Z: 6 9.770 2.100 0.205 0.826 1.000 0.800 CB 1.302 Z: 11 9.046 1.658 0.337 0.816 0.800 0.600 CB 1.226 Z: 6 6.745 1.886 0.207 0.494 1.000 0.600 CB 1.332 Z: 6 2.752 1.515 0.273 0.425 0.600 0.200 CB 1.149 Z: 7 3.029 1.611 0.605 0.342 0.667 0.333 CB 0.852 7 1.937 1.534 0.638 0.102 0.500 0.000 CB 1.046 ? Z: 12 4.330 1.517 0.254 0.355 0.818 0.364 CB 0.981 Z: 7 4.906 1.665 0.182 0.426 0.833 0.667 O 1.319 Z: 13 6.828 1.843 0.599 0.213 0.667 0.333 N 1.406 Z: 7 5.186 1.765 0.642 0.772 0.833 0.667 CB 0.689 Z: 7 2.657 1.779 0.124 0.349 0.500 0.500 CB 1.278 7 residues pruned to eliminate duplicates 6 1.111 1.205 0.526 0.603 0.600 0.600 O 0.408 ? Z: 7 2.860 1.992 0.544 0.757 0.667 0.333 CB 0.453 Z: 8 10.421 1.943 0.012 0.665 1.000 0.571 CB 1.720 7 residues pruned to eliminate duplicates Z: 8 11.954 1.881 0.319 0.722 1.000 0.714 CB 1.490 7 residues pruned to eliminate duplicates Z: 12 6.288 1.773 0.914 0.348 0.636 0.364 CB 1.035 Z: 8 7.000 1.734 0.292 0.285 1.000 0.714 O 1.505 8 residues pruned to eliminate duplicates Z: 7 3.630 1.691 0.501 0.421 0.833 0.500 CB 0.760 Z: 8 3.238 1.449 0.550 0.319 0.571 0.286 CB 1.165 Z: 7 3.856 1.424 0.224 0.390 1.000 0.667 CB 1.014 5 residues pruned to eliminate duplicates Z: 6 4.074 1.574 0.000 0.531 0.800 0.600 CB 1.404 Z: 8 4.026 1.798 0.136 0.508 0.714 0.714 CB 1.035 Z: 6 5.648 1.895 0.355 0.307 0.800 0.200 N 1.525 Z: 7 3.104 1.647 0.361 0.367 0.500 0.333 CB 1.304 Z: 9 5.438 1.668 0.587 0.262 0.750 0.375 N 1.271 Z: 6 2.170 1.424 0.004 0.352 0.800 0.400 N 0.996 Z: 6 2.677 1.524 0.203 0.334 0.600 0.200 O 1.305 Z: 6 3.497 1.808 0.428 0.109 0.600 0.200 O 1.659 Z: 6 5.811 1.981 -0.144 0.524 1.000 0.200 CB 1.497 Z: 7 5.992 1.473 0.968 0.716 0.833 0.333 N 0.833 8 0.820 1.223 0.226 0.213 0.571 0.286 CB 0.508 ? Z: 8 3.344 1.727 0.102 0.337 0.714 0.571 CB 1.111 Z: 11 5.268 2.023 0.007 0.607 0.700 0.300 CB 1.054 11 residues pruned to eliminate duplicates Z: 6 3.648 1.359 0.657 0.478 0.800 0.600 N 0.926 Z: 8 3.766 1.622 0.075 0.395 0.714 0.286 CB 1.277 Z: 7 6.885 1.898 0.185 0.629 0.833 0.667 O 1.329 6 residues pruned to eliminate duplicates Z: 6 4.285 1.317 0.633 0.799 0.800 0.600 CB 0.857 Z: 7 8.229 1.640 0.469 0.694 0.833 0.833 O 1.402 Z: 9 3.870 1.412 0.448 0.231 0.750 0.375 N 1.220 Z: 9 4.245 1.445 0.185 0.382 0.750 0.375 N 1.325 Z: 10 5.360 1.612 0.130 0.429 0.889 0.333 N 1.187 Z: 10 5.414 1.816 0.241 0.426 0.889 0.444 CB 0.973 6 1.757 1.829 -0.379 0.278 0.800 0.600 CB 1.111 ? Z: 8 4.906 1.183 0.654 0.572 0.857 0.429 CB 1.031 6 1.934 1.511 -0.135 0.309 0.800 0.600 CB 1.023 ? Z: 9 3.415 1.554 0.150 0.346 0.625 0.375 O 1.278 Z: 8 4.597 1.521 0.241 0.553 0.714 0.714 CB 1.224 Z: 6 2.555 1.509 0.035 0.458 0.800 0.400 CB 0.955 6 residues pruned to eliminate duplicates Z: 13 3.864 1.382 0.058 0.467 0.750 0.667 CB 1.053 Z: 10 2.387 1.396 0.194 0.177 0.667 0.333 N 1.058 Z: 9 5.122 1.384 0.354 0.484 0.875 0.500 N 1.123 Z: 6 2.251 1.093 0.920 0.438 0.800 0.400 N 0.639 Z: 10 5.735 1.537 0.624 0.247 0.778 0.556 CB 1.319 Z: 7 4.018 1.549 0.247 0.317 0.833 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 9 2.055 1.260 0.358 0.257 0.625 0.375 CB 0.897 7 residues pruned to eliminate duplicates Z: 12 5.852 1.743 0.098 0.429 0.727 0.273 CB 1.365 Z: 9 2.184 1.591 0.617 0.075 0.500 0.250 CB 1.044 Z: 9 3.688 1.765 0.094 0.184 0.625 0.375 N 1.580 8 1.754 1.417 0.369 0.264 0.571 0.143 CB 0.782 ? Z: 9 2.868 1.558 -0.135 0.289 0.750 0.500 CB 1.271 8 residues pruned to eliminate duplicates Z: 6 4.703 1.557 0.155 0.580 0.800 0.600 N 1.353 Z: 11 12.661 1.985 0.564 0.768 0.800 0.500 CB 1.271 Z: 6 2.937 1.704 0.431 0.296 0.600 0.400 O 1.128 Z: 9 3.001 1.644 0.210 0.242 0.625 0.250 CB 1.150 Z: 8 2.747 1.443 0.613 0.136 0.571 0.286 O 1.228 Z: 8 3.156 1.556 0.030 0.426 0.714 0.571 CB 1.125 Z: 11 5.015 1.695 0.074 0.341 0.800 0.400 CB 1.295 10 residues pruned to eliminate duplicates Z: 8 4.143 1.356 0.360 0.554 0.857 0.714 CB 0.940 Z: 6 4.385 1.643 0.024 0.386 1.000 0.600 O 1.316 8 1.483 1.560 0.055 0.386 0.571 0.429 CB 0.673 ? Z: 6 7.090 1.428 0.280 0.721 1.000 0.800 O 1.421 Z: 7 2.163 1.374 0.018 0.306 0.833 0.500 CB 0.940 Z: 6 2.284 1.273 0.591 0.338 0.800 0.400 CB 0.752 Z: 8 5.226 1.471 0.321 0.378 0.857 0.571 N 1.352 Z: 13 6.790 1.795 0.817 0.368 0.750 0.333 CB 0.924 4 residues pruned to eliminate duplicates Z: 6 4.823 1.384 0.371 0.541 1.000 0.600 CB 1.092 Z: 6 2.850 1.333 0.578 0.464 0.800 0.600 CB 0.785 Z: 6 4.320 1.266 0.281 0.685 1.000 0.800 N 1.006 Z: 6 5.058 1.511 0.592 0.776 0.800 0.600 O 0.921 8 1.365 1.319 -0.019 0.356 0.571 0.429 CB 0.816 ? Z: 13 5.324 1.389 0.285 0.320 0.833 0.583 N 1.260 Z: 8 3.549 1.748 -0.031 0.356 0.714 0.143 CB 1.296 Z: 9 5.069 1.715 0.127 0.296 0.750 0.250 CB 1.553 7 residues pruned to eliminate duplicates Z: 6 2.424 1.478 0.099 0.480 0.600 0.400 CB 1.135 Z: 9 5.368 1.447 0.528 0.378 0.875 0.375 CB 1.118 Z: 7 5.696 1.227 0.888 0.747 0.833 0.500 N 0.966 Z: 8 4.141 1.267 0.350 0.696 0.714 0.571 CB 1.071 8 residues pruned to eliminate duplicates Z: 6 3.744 1.649 0.846 0.303 0.600 0.400 CB 1.141 Z: 6 3.010 1.588 0.150 0.417 0.800 0.600 CB 1.005 Z: 7 2.652 1.455 -0.201 0.629 0.833 0.667 CB 0.991 Z: 8 4.799 1.527 0.581 0.268 0.857 0.429 N 1.141 Z: 14 3.963 1.479 0.269 0.362 0.769 0.385 CB 0.883 Z: 7 2.665 1.292 0.587 0.287 0.667 0.500 O 1.011 Z: 10 4.089 1.527 -0.085 0.300 0.889 0.333 CB 1.372 8 residues pruned to eliminate duplicates Z: 8 2.656 1.588 0.204 0.348 0.571 0.286 CB 1.082 Z: 12 6.103 1.529 0.263 0.511 0.909 0.455 CB 1.037 Z: 6 2.580 1.240 -0.033 0.635 0.800 0.800 C 1.060 Z: 6 3.288 1.395 0.342 0.291 0.800 0.400 N 1.241 Using tripeptides from previous cycle as seeds Z: 7 4.965 1.722 0.731 0.693 0.833 0.333 CB 0.684 Z: 6 3.785 1.738 0.438 0.393 0.800 0.200 N 0.947 6 residues pruned to eliminate duplicates Z: 6 6.757 1.801 0.393 0.341 1.000 0.200 N 1.432 6 residues pruned to eliminate duplicates Z: 8 4.752 1.862 -0.019 0.410 0.857 0.143 CB 1.260 8 residues pruned to eliminate duplicates Z: 6 2.889 1.621 0.774 0.391 0.600 0.400 CB 0.840 Z: 6 7.236 1.598 0.548 0.432 1.000 0.200 CB 1.403 Z: 7 2.532 1.524 0.761 0.331 0.667 0.000 CB 0.695 Z: 6 2.342 1.578 0.082 0.158 0.800 0.200 O 1.165 Z: 6 3.247 1.181 0.423 0.295 1.000 0.600 CB 1.086 Z: 8 6.980 1.769 0.428 0.472 0.857 0.286 CB 1.253 Z: 7 7.492 1.719 0.534 0.301 1.000 0.333 CB 1.448 6 residues pruned to eliminate duplicates Z: 12 5.932 1.468 0.558 0.321 0.818 0.545 CB 1.164 8 residues pruned to eliminate duplicates Z: 7 2.582 1.432 0.202 0.424 0.667 0.500 O 0.994 7 residues pruned to eliminate duplicates Z: 10 5.921 1.622 0.561 0.372 0.667 0.333 CB 1.341 7 residues pruned to eliminate duplicates 7 1.831 1.120 0.446 0.271 0.667 0.333 O 0.898 ? Z: 6 2.627 1.482 0.218 0.355 0.600 0.400 CB 1.269 Z: 6 2.689 1.313 0.337 0.528 0.600 0.200 O 1.110 Z: 6 4.262 1.210 0.680 0.603 0.800 0.600 O 1.062 6 residues pruned to eliminate duplicates Z: 7 6.592 1.543 0.996 0.434 0.667 0.167 O 1.403 5 residues pruned to eliminate duplicates Z: 6 2.299 1.506 0.307 0.230 0.600 0.400 CB 1.192 Z: 10 7.374 1.531 0.574 0.616 0.778 0.444 O 1.175 16 residues pruned to eliminate duplicates 6 1.584 1.485 0.552 0.198 0.400 0.200 N 1.101 ? Z: 6 3.319 1.582 0.418 0.296 0.600 0.200 O 1.385 Z: 9 6.970 1.683 0.351 0.452 1.000 0.750 O 1.138 Z: 7 5.564 1.706 0.667 0.309 0.833 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 6 5.304 2.068 0.149 0.472 0.600 0.400 CB 1.710 6 residues pruned to eliminate duplicates Z: 10 5.223 1.887 0.513 0.231 0.556 0.556 O 1.502 10 residues pruned to eliminate duplicates Z: 6 5.791 2.129 -0.149 0.617 1.000 0.600 CB 1.280 Z: 7 9.120 1.886 0.617 0.858 1.000 0.500 CB 0.899 6 residues pruned to eliminate duplicates Z: 8 10.508 2.018 0.191 0.703 0.857 0.286 CB 1.602 7 residues pruned to eliminate duplicates Z: 10 12.124 1.812 0.596 0.711 0.778 0.333 O 1.484 8 residues pruned to eliminate duplicates Z: 11 14.691 1.808 0.908 0.770 0.800 0.600 CB 1.326 10 residues pruned to eliminate duplicates Z: 9 10.498 1.963 0.626 0.714 0.625 0.375 CB 1.533 9 residues pruned to eliminate duplicates Z: 10 8.775 1.782 0.650 0.491 0.667 0.222 O 1.505 9 residues pruned to eliminate duplicates Z: 6 3.363 1.563 0.852 0.100 0.600 0.200 O 1.443 Z: 6 3.878 1.697 0.328 0.185 0.800 0.400 N 1.405 Z: 9 6.515 1.695 0.559 0.814 0.875 0.750 CB 0.758 Z: 11 6.295 1.722 0.258 0.731 0.900 0.300 CB 0.829 11 residues pruned to eliminate duplicates Z: 10 5.026 1.590 0.262 0.737 0.778 0.444 CB 0.868 Z: 6 4.621 1.692 0.389 0.674 0.600 0.600 CB 1.249 6 residues pruned to eliminate duplicates Z: 8 3.539 1.881 0.280 0.180 0.571 0.286 N 1.429 Z: 9 7.103 1.844 0.245 0.732 0.875 0.250 CB 1.015 6 residues pruned to eliminate duplicates Z: 12 6.717 1.790 0.438 0.699 0.636 0.364 CB 1.031 11 residues pruned to eliminate duplicates Z: 7 3.163 1.474 0.288 0.677 0.667 0.333 CB 0.867 7 residues pruned to eliminate duplicates Z: 6 3.206 1.537 0.245 0.251 0.800 0.600 N 1.248 6 1.159 1.104 -0.022 0.516 0.600 0.400 O 0.787 ? Z: 7 10.623 1.656 0.497 0.752 1.000 0.667 N 1.397 7 residues pruned to eliminate duplicates Z: 6 8.693 1.675 0.866 0.724 0.800 0.400 N 1.271 6 residues pruned to eliminate duplicates Z: 7 10.598 1.631 0.809 0.799 0.833 0.833 N 1.355 7 residues pruned to eliminate duplicates Z: 7 13.281 1.764 0.701 0.675 1.000 0.500 CB 1.538 Z: 6 9.280 1.496 1.058 0.811 1.000 0.400 CB 1.028 5 residues pruned to eliminate duplicates Z: 7 10.305 1.477 0.830 0.755 1.000 0.667 O 1.240 Z: 6 12.651 1.634 0.860 0.783 1.000 1.000 N 1.451 20 residues pruned to eliminate duplicates Z: 13 4.292 1.817 0.141 0.203 0.667 0.500 CB 1.275 Z: 11 4.098 1.918 0.261 0.472 0.500 0.200 CB 1.102 11 residues pruned to eliminate duplicates Z: 8 15.275 2.080 0.540 0.627 0.857 0.286 CB 1.866 23 residues pruned to eliminate duplicates Z: 13 7.996 1.949 0.440 0.666 0.667 0.500 CB 1.058 13 residues pruned to eliminate duplicates Z: 7 12.999 2.172 0.409 0.524 1.000 0.667 CB 1.693 7 residues pruned to eliminate duplicates Z: 9 8.802 2.213 0.009 0.555 0.750 0.625 CB 1.762 9 residues pruned to eliminate duplicates Z: 6 7.199 2.195 -0.047 0.519 1.000 0.400 CB 1.511 6 residues pruned to eliminate duplicates Z: 9 11.001 2.179 0.052 0.659 1.000 0.750 CB 1.464 9 residues pruned to eliminate duplicates Z: 10 9.830 2.104 0.141 0.611 0.889 0.778 CB 1.383 10 residues pruned to eliminate duplicates Z: 10 5.342 2.082 0.205 0.598 0.778 0.556 CB 0.831 10 residues pruned to eliminate duplicates Z: 6 7.696 2.141 0.546 0.524 0.800 0.400 CB 1.269 5 residues pruned to eliminate duplicates 241 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 12 D: 11 E: 12 F: 8 G: 8 H: 7 I: 9 J: 8 K: 12 L: 8 M: 6 N: 8 O: 10 P: 12 Q: 6 R: 7 S: 6 T: 8 U: 10 V: 9 W: 12 X: 6 Y: 8 Z: 17 Z: 6 CC for partial structure against native data = 13.34 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.519, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.638, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.636, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.637, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.637, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2060 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 514 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.387 1.995 0.929 0.744 1.000 0.800 CB 1.063 6 1.445 1.720 0.469 0.292 0.400 0.400 N 0.807 ? B: 12 8.782 1.816 0.828 0.651 0.636 0.636 CB 1.089 C: 9 4.768 1.749 0.267 0.437 0.875 0.375 N 0.927 D: 7 8.669 1.991 0.368 0.415 0.833 0.500 O 1.704 E: 7 4.733 2.161 -0.115 0.373 0.667 0.500 CB 1.737 F: 6 4.350 2.037 0.181 0.302 0.600 0.400 N 1.681 G: 6 5.548 1.638 0.284 0.539 0.800 0.400 N 1.419 H: 7 10.544 2.172 0.391 0.703 0.833 0.667 CB 1.421 I: 9 5.012 1.636 0.103 0.409 0.750 0.500 N 1.440 J: 7 8.104 1.947 0.210 0.670 0.833 0.500 N 1.441 K: 9 3.887 1.774 0.255 0.319 0.625 0.250 CB 1.206 L: 6 5.579 2.022 0.257 0.494 0.800 0.600 N 1.235 M: 7 9.482 2.033 0.136 0.696 1.000 0.667 CB 1.402 7 residues pruned to eliminate duplicates N: 6 9.423 2.140 0.540 0.801 0.800 0.800 CB 1.229 O: 8 11.094 2.065 0.553 0.805 0.857 0.857 CB 1.169 6 residues pruned to eliminate duplicates P: 9 5.515 1.744 0.528 0.252 0.750 0.375 CB 1.296 Q: 8 5.818 1.614 0.822 0.321 0.714 0.429 O 1.276 R: 9 6.114 1.494 0.715 0.396 0.750 0.500 N 1.255 S: 8 2.816 1.602 0.633 0.189 0.429 0.000 CB 1.378 T: 7 10.898 2.142 0.160 0.587 1.000 0.667 CB 1.648 7 residues pruned to eliminate duplicates U: 6 3.922 1.860 0.157 0.498 0.600 0.600 CB 1.361 V: 10 6.355 1.655 0.451 0.656 0.778 0.444 CB 0.982 W: 6 7.236 1.916 0.472 0.483 0.800 0.800 CB 1.459 X: 9 11.260 1.957 0.711 0.653 0.750 0.625 CB 1.374 Y: 6 6.229 1.985 0.453 0.478 0.800 0.600 N 1.234 8 1.913 1.813 0.147 0.217 0.571 0.286 CB 0.849 ? Z: 11 6.131 1.833 0.331 0.164 0.800 0.400 O 1.496 Z: 7 4.811 1.947 0.323 0.230 0.667 0.333 CB 1.567 Z: 7 4.522 1.563 0.761 0.297 0.667 0.500 CB 1.262 7 residues pruned to eliminate duplicates Z: 10 7.679 1.867 0.243 0.401 0.778 0.444 CB 1.575 16 residues pruned to eliminate duplicates Z: 10 2.433 1.251 0.490 0.217 0.667 0.333 CB 0.910 Z: 7 3.173 1.065 0.758 0.562 0.833 0.833 N 0.782 Z: 6 6.469 1.925 -0.179 0.640 1.000 1.000 CB 1.606 Z: 6 5.358 1.970 0.225 0.487 0.800 0.400 CB 1.256 Z: 6 4.126 2.009 0.094 0.139 1.000 0.200 CB 1.314 Z: 14 10.358 1.934 0.500 0.414 0.692 0.385 CB 1.566 Z: 7 3.278 1.515 -0.055 0.403 0.833 0.333 CB 1.243 Z: 7 6.112 1.838 0.258 0.361 0.833 0.667 O 1.503 Z: 6 7.709 2.009 0.410 0.520 0.800 0.400 CB 1.491 Z: 9 3.349 1.548 0.691 0.168 0.625 0.250 CB 1.085 Z: 8 2.483 1.567 -0.153 0.655 0.857 0.429 CB 0.714 Z: 12 2.888 1.469 0.529 0.226 0.545 0.182 CB 0.979 Z: 7 5.106 1.829 0.081 0.369 0.833 0.500 CB 1.457 Z: 17 7.989 1.692 0.292 0.383 0.750 0.312 CB 1.380 Z: 9 6.779 1.903 0.260 0.441 0.875 0.375 CB 1.214 Z: 6 2.101 1.508 -0.015 0.480 0.600 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 11 6.636 1.661 0.142 0.367 0.900 0.300 CB 1.417 11 residues pruned to eliminate duplicates Z: 6 7.067 1.430 1.013 0.458 1.000 1.000 O 1.146 6 residues pruned to eliminate duplicates 6 1.721 1.757 0.125 0.264 0.600 0.400 CB 0.849 ? Z: 6 4.347 1.666 0.062 0.514 0.800 0.400 O 1.354 Z: 6 2.523 1.459 0.095 0.501 0.800 0.400 CB 0.881 Z: 9 2.768 1.505 0.463 0.346 0.500 0.250 CB 1.051 Z: 7 6.028 1.695 0.308 0.520 0.833 0.333 O 1.306 7 residues pruned to eliminate duplicates Z: 6 5.906 1.508 0.339 0.635 1.000 0.600 CB 1.152 Z: 6 2.488 1.390 0.143 0.410 0.800 0.600 N 0.962 Z: 8 5.896 1.863 0.400 0.424 0.714 0.571 CB 1.294 Z: 7 3.980 1.508 0.296 0.409 0.833 0.667 N 1.097 6 1.675 1.482 -0.190 0.469 0.600 0.600 CB 1.073 ? Z: 8 8.188 1.822 0.337 0.432 1.000 0.429 N 1.363 Z: 7 2.170 1.378 0.236 0.273 0.667 0.333 CB 1.009 Z: 6 2.018 1.499 0.106 0.277 0.600 0.400 CB 1.168 Z: 7 5.966 1.636 1.033 0.280 0.833 0.167 N 1.127 Z: 8 2.226 1.434 0.497 0.071 0.571 0.286 O 1.201 Z: 6 5.097 2.114 -0.116 0.402 1.000 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 11 3.742 1.510 0.581 0.181 0.600 0.200 CB 1.214 Z: 7 4.328 1.666 0.266 0.391 0.833 0.667 CB 1.128 Z: 12 7.351 1.694 0.353 0.679 0.818 0.273 CB 1.002 Z: 10 3.088 1.207 0.223 0.342 0.778 0.444 O 1.065 Z: 10 5.927 1.639 0.444 0.286 0.778 0.333 N 1.366 Z: 6 3.326 1.518 0.177 0.357 1.000 0.400 CB 0.971 Z: 6 4.439 1.867 0.375 0.416 0.600 0.600 N 1.406 6 residues pruned to eliminate duplicates Z: 6 6.252 1.280 0.829 0.694 1.000 0.600 CB 1.000 Z: 6 3.194 1.366 0.374 0.507 0.800 0.600 CB 0.945 Z: 8 2.949 1.505 -0.028 0.346 0.714 0.286 CB 1.261 Z: 10 6.387 1.693 0.351 0.298 0.778 0.556 CB 1.499 Z: 7 2.293 1.371 0.430 0.179 0.667 0.333 O 1.054 Z: 9 5.012 1.366 0.509 0.371 0.875 0.375 N 1.128 Z: 6 3.795 1.539 0.716 0.464 0.800 0.800 N 0.834 Z: 6 4.066 1.400 0.919 0.265 0.800 0.400 CB 1.106 Z: 6 4.597 1.654 0.526 0.514 0.800 0.400 CB 1.005 Z: 8 5.630 1.771 0.200 0.341 0.857 0.286 CB 1.389 Z: 8 4.445 1.644 0.537 0.257 0.714 0.286 N 1.229 Z: 6 7.840 2.430 0.267 0.475 0.600 0.400 CB 1.946 Z: 6 3.027 1.632 0.522 0.352 0.600 0.400 N 1.067 Z: 6 2.835 1.680 0.408 0.424 0.600 0.400 CB 0.967 Z: 15 3.834 1.572 0.345 0.159 0.571 0.357 CB 1.286 Z: 7 4.237 1.284 0.482 0.735 0.833 0.500 O 0.884 Z: 10 3.706 1.548 0.369 0.352 0.667 0.333 CB 1.026 Z: 9 7.047 1.812 0.388 0.400 0.875 0.500 CB 1.257 8 residues pruned to eliminate duplicates 6 1.435 1.324 0.499 0.100 0.600 0.200 CB 0.898 ? Z: 6 4.487 1.237 0.658 0.540 1.000 0.600 N 0.940 Z: 8 2.802 1.480 0.228 0.298 1.000 0.714 CB 0.731 Z: 7 5.318 1.751 0.320 0.406 0.833 0.667 CB 1.244 Z: 7 3.868 1.576 0.334 0.108 1.000 0.333 O 1.236 Using tripeptides from previous cycle as seeds Z: 6 5.161 1.675 0.517 0.238 0.800 0.400 O 1.538 5 residues pruned to eliminate duplicates Z: 7 3.206 1.236 0.690 0.493 0.833 0.500 CB 0.757 Z: 8 4.362 1.705 0.399 0.316 0.714 0.429 CB 1.186 Z: 7 5.406 1.624 0.137 0.570 1.000 0.500 N 1.117 Z: 7 3.093 1.411 0.569 0.249 0.667 0.000 O 1.142 Z: 6 3.206 1.425 0.804 0.272 0.600 0.000 O 1.204 8 residues pruned to eliminate duplicates Z: 13 13.518 1.737 0.698 0.744 0.833 0.583 O 1.277 22 residues pruned to eliminate duplicates Z: 6 5.182 1.598 0.640 0.560 0.800 0.600 CB 1.043 6 residues pruned to eliminate duplicates Z: 10 4.240 1.790 0.381 0.283 0.667 0.444 CB 1.096 10 residues pruned to eliminate duplicates Z: 7 5.251 1.918 0.564 0.408 0.667 0.667 CB 1.180 7 residues pruned to eliminate duplicates Z: 8 8.718 1.794 0.484 0.529 0.857 0.429 CB 1.402 8 residues pruned to eliminate duplicates Z: 10 7.842 1.830 0.687 0.618 0.556 0.333 CB 1.363 10 residues pruned to eliminate duplicates Z: 8 3.631 1.711 0.032 0.431 0.571 0.000 O 1.461 8 residues pruned to eliminate duplicates Z: 6 7.727 1.750 0.205 0.664 1.000 0.000 CB 1.407 7 residues pruned to eliminate duplicates Z: 6 4.411 1.683 0.484 0.227 1.000 0.200 CB 1.086 Z: 6 3.682 1.565 0.358 0.291 0.800 0.400 O 1.225 7 residues pruned to eliminate duplicates Z: 7 4.399 1.714 0.327 0.287 0.667 0.500 O 1.505 Z: 7 6.741 2.062 0.680 0.581 0.667 0.500 CB 1.102 Z: 6 3.699 2.085 0.391 0.204 0.600 0.400 CB 1.350 6 residues pruned to eliminate duplicates Z: 6 2.293 1.584 0.583 0.173 0.600 0.200 CB 1.013 Z: 7 10.160 1.800 1.211 0.770 0.833 0.500 CB 0.984 Z: 7 7.940 2.005 0.656 0.636 0.667 0.500 CB 1.289 7 residues pruned to eliminate duplicates Z: 7 8.551 1.937 0.557 0.672 0.833 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 10 6.118 1.875 0.053 0.383 0.889 0.556 CB 1.315 9 residues pruned to eliminate duplicates Z: 7 3.687 1.269 0.579 0.571 0.833 0.000 N 0.842 Z: 7 4.027 1.574 0.132 0.532 0.667 0.000 O 1.340 6 residues pruned to eliminate duplicates Z: 7 5.059 1.789 0.342 0.368 0.667 0.333 N 1.486 Z: 9 5.354 1.645 0.796 0.338 0.625 0.250 O 1.224 7 residues pruned to eliminate duplicates Z: 6 2.890 1.552 -0.146 0.768 0.600 0.400 CB 1.282 5 residues pruned to eliminate duplicates Z: 11 5.384 1.717 0.873 0.374 0.600 0.300 CB 1.009 11 residues pruned to eliminate duplicates Z: 9 3.594 1.661 0.158 0.424 0.625 0.375 CB 1.144 9 residues pruned to eliminate duplicates Z: 6 5.818 2.061 -0.074 0.422 1.000 0.400 O 1.479 Z: 6 8.592 1.564 0.914 0.432 1.000 0.400 CB 1.378 4 residues pruned to eliminate duplicates Z: 6 6.780 1.501 0.561 0.650 1.000 0.600 CB 1.125 6 residues pruned to eliminate duplicates Z: 7 4.074 1.871 0.023 0.380 1.000 0.500 CB 0.987 7 residues pruned to eliminate duplicates Z: 6 9.571 2.294 0.459 0.561 0.800 0.600 CB 1.507 6 residues pruned to eliminate duplicates Z: 7 7.659 1.905 0.319 0.729 0.833 0.333 O 1.215 7 residues pruned to eliminate duplicates Z: 7 6.051 2.344 0.396 0.316 0.667 0.167 CB 1.388 7 residues pruned to eliminate duplicates Z: 10 12.134 1.974 0.535 0.476 0.889 0.111 CB 1.538 12 residues pruned to eliminate duplicates Z: 11 9.267 1.927 0.309 0.605 0.700 0.400 O 1.502 10 residues pruned to eliminate duplicates Z: 7 6.946 1.825 0.559 0.640 0.667 0.667 O 1.312 7 residues pruned to eliminate duplicates Z: 7 2.620 1.776 0.337 0.565 0.333 0.167 N 1.268 7 residues pruned to eliminate duplicates Z: 7 6.792 2.152 0.266 0.413 0.667 0.333 N 1.672 7 residues pruned to eliminate duplicates Z: 10 6.840 1.798 0.874 0.426 0.556 0.222 CB 1.315 10 residues pruned to eliminate duplicates Z: 8 8.320 1.834 0.831 0.720 0.714 0.571 CB 1.075 8 residues pruned to eliminate duplicates Z: 7 3.247 1.700 0.479 0.185 0.667 0.167 CB 1.155 Z: 9 9.286 1.595 0.640 0.640 0.875 0.625 O 1.258 Z: 7 6.997 1.721 0.799 0.592 0.667 0.333 CB 1.267 7 residues pruned to eliminate duplicates Z: 7 8.779 1.837 0.400 0.554 0.833 0.333 CB 1.587 7 residues pruned to eliminate duplicates Z: 12 5.536 1.493 1.012 0.366 0.636 0.364 O 1.009 Z: 6 3.635 1.870 -0.021 0.720 0.600 0.000 O 1.213 Z: 9 4.703 1.834 0.138 0.630 0.625 0.250 CB 1.128 6 residues pruned to eliminate duplicates Z: 9 6.710 2.008 0.046 0.714 0.875 0.750 O 1.064 7 residues pruned to eliminate duplicates Z: 9 10.346 2.216 0.319 0.778 0.750 0.625 CB 1.305 15 residues pruned to eliminate duplicates Z: 13 12.910 1.946 0.601 0.768 0.833 0.500 CB 1.132 14 residues pruned to eliminate duplicates Z: 10 6.409 2.124 -0.010 0.660 0.667 0.444 CB 1.314 10 residues pruned to eliminate duplicates Z: 11 4.715 2.222 -0.249 0.490 0.800 0.400 CB 1.128 11 residues pruned to eliminate duplicates Z: 12 11.189 2.180 0.290 0.547 0.909 0.545 CB 1.260 13 residues pruned to eliminate duplicates Z: 8 6.855 2.163 0.354 0.683 0.571 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 12 8.313 2.107 0.364 0.367 0.727 0.182 CB 1.384 Z: 10 10.297 2.241 0.252 0.549 0.889 0.444 CB 1.312 22 residues pruned to eliminate duplicates Z: 11 10.199 2.177 0.152 0.621 0.900 0.600 CB 1.275 11 residues pruned to eliminate duplicates Z: 10 4.210 1.990 0.330 0.190 0.556 0.111 CB 1.384 Z: 9 4.310 1.995 0.259 0.246 0.500 0.250 CB 1.627 10 residues pruned to eliminate duplicates 161 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 6 E: 8 F: 8 G: 6 H: 7 I: 12 J: 7 K: 7 L: 8 M: 7 N: 10 O: 8 P: 8 Q: 12 R: 12 S: 14 CC for partial structure against native data = 8.90 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.535, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.626, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.654, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.650, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.645, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2014 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 520 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 6.169 1.524 0.403 0.307 0.833 0.333 CB 1.238 B: 7 7.682 2.114 0.205 0.413 0.833 0.667 CB 1.618 C: 11 6.819 1.962 0.014 0.575 0.800 0.700 CB 1.260 D: 6 6.379 2.069 0.297 0.654 0.800 0.400 CB 1.151 E: 6 2.786 2.202 0.039 0.314 0.400 0.400 CB 1.672 F: 6 7.098 2.166 0.549 0.332 0.600 0.400 CB 1.894 G: 6 3.958 1.743 0.175 0.427 0.800 0.400 N 1.166 5 residues pruned to eliminate duplicates H: 10 6.451 2.055 0.001 0.345 0.778 0.444 CB 1.592 I: 7 10.241 1.855 0.206 0.807 1.000 0.500 O 1.430 J: 6 4.313 1.870 0.021 0.452 0.800 0.600 CB 1.327 6 residues pruned to eliminate duplicates K: 6 10.022 1.882 0.645 0.586 0.800 0.800 CB 1.666 L: 7 6.505 2.042 0.109 0.368 0.833 0.500 CB 1.622 M: 7 10.403 2.040 0.495 0.641 0.833 0.667 CB 1.465 6 residues pruned to eliminate duplicates N: 7 3.054 1.248 0.391 0.593 0.833 0.667 N 0.788 O: 10 3.971 1.772 0.144 0.408 0.556 0.333 CB 1.294 P: 7 2.923 1.657 0.276 0.336 0.500 0.333 N 1.351 Q: 9 6.937 1.981 0.029 0.446 0.875 0.750 CB 1.453 7 residues pruned to eliminate duplicates R: 9 5.377 1.931 0.030 0.362 0.750 0.375 CB 1.479 S: 6 6.216 1.921 0.253 0.745 1.000 0.800 CB 0.928 6 residues pruned to eliminate duplicates T: 7 6.807 2.375 0.004 0.564 0.833 0.667 CB 1.314 U: 8 3.790 1.836 -0.005 0.347 0.714 0.429 CB 1.296 V: 6 4.377 2.028 0.128 0.466 0.600 0.600 CB 1.477 6 1.686 1.745 0.171 0.546 0.400 0.400 CB 0.882 ? W: 6 4.932 1.611 0.651 0.421 0.800 0.800 CB 1.126 X: 6 4.100 1.953 0.355 0.453 0.800 0.400 CB 0.909 Y: 7 5.456 2.067 0.323 0.259 0.667 0.333 CB 1.609 Z: 9 4.296 1.789 0.340 0.448 0.625 0.500 O 1.070 Z: 7 5.950 1.820 0.244 0.525 0.667 0.500 O 1.570 Z: 8 5.920 1.873 0.253 0.498 0.714 0.429 CB 1.338 Z: 8 5.098 1.934 0.433 0.441 0.571 0.429 N 1.294 Z: 8 5.383 1.947 0.435 0.358 0.571 0.286 CB 1.486 6 residues pruned to eliminate duplicates Z: 6 2.177 1.761 0.246 0.650 0.800 0.600 CB 0.482 Z: 6 5.474 1.621 0.033 0.666 1.000 0.600 CB 1.255 Z: 10 8.398 1.948 0.721 0.536 0.667 0.444 CB 1.209 Z: 11 6.973 2.006 -0.034 0.441 0.900 0.300 CB 1.344 10 residues pruned to eliminate duplicates Z: 9 7.338 2.150 0.381 0.257 0.750 0.250 CB 1.540 14 residues pruned to eliminate duplicates Z: 9 10.823 1.720 0.256 0.833 1.000 0.625 CB 1.330 Z: 6 8.679 1.861 0.322 0.700 0.800 0.600 CB 1.643 Z: 6 4.563 1.756 0.347 0.292 0.800 0.400 N 1.363 Z: 9 6.893 2.068 0.010 0.501 0.875 0.625 CB 1.333 9 residues pruned to eliminate duplicates Z: 6 2.840 1.832 -0.232 0.271 0.800 0.400 CB 1.463 Z: 7 3.055 1.541 0.281 0.309 0.667 0.333 CB 1.172 Z: 7 5.895 1.245 1.149 0.765 1.000 0.833 CB 0.712 Z: 17 5.225 1.641 0.188 0.216 0.688 0.500 N 1.362 Z: 6 3.812 1.455 0.122 0.604 0.800 0.600 N 1.182 Z: 6 2.271 1.498 -0.077 0.435 0.800 0.200 CB 0.981 Z: 6 2.406 1.614 0.306 0.287 0.600 0.400 O 1.081 Z: 6 5.791 1.894 0.291 0.418 0.800 0.400 CB 1.442 Z: 7 6.082 2.020 0.342 0.345 0.667 0.500 CB 1.626 Z: 7 4.997 1.545 0.199 0.467 0.833 0.667 O 1.367 9 residues pruned to eliminate duplicates Z: 6 3.346 1.941 0.120 0.375 0.800 0.600 CB 0.984 Z: 9 4.151 1.795 0.524 0.194 0.625 0.250 O 1.237 Z: 6 4.557 1.901 0.243 0.303 0.800 0.600 CB 1.342 6 residues pruned to eliminate duplicates 7 1.804 1.338 0.606 0.244 0.667 0.333 CB 0.691 ? Z: 7 4.297 1.911 -0.090 0.481 1.000 0.833 CB 1.028 7 1.216 1.498 0.194 0.198 0.500 0.167 CB 0.796 ? Z: 6 3.598 1.651 0.805 0.471 0.400 0.400 CB 1.390 Z: 8 6.508 1.644 0.530 0.348 0.857 0.571 CB 1.344 Z: 6 4.640 1.626 0.600 0.488 0.600 0.600 O 1.345 Z: 12 5.473 1.447 0.207 0.484 0.818 0.455 CB 1.173 Z: 8 3.340 1.622 0.137 0.368 0.714 0.571 CB 1.104 Z: 10 4.447 1.396 0.251 0.387 0.889 0.222 CB 1.076 Z: 7 3.451 1.581 0.552 0.463 0.500 0.333 O 1.192 Z: 8 3.673 1.688 0.508 0.222 0.714 0.429 CB 1.057 Z: 7 3.947 2.052 0.262 0.172 0.667 0.167 N 1.389 Z: 7 4.028 1.507 0.236 0.391 0.833 0.333 CB 1.188 Z: 7 6.144 1.841 0.337 0.391 0.667 0.667 O 1.716 Z: 9 3.534 1.525 0.260 0.286 0.625 0.250 N 1.323 6 residues pruned to eliminate duplicates Z: 6 2.275 1.522 0.110 0.248 0.800 0.400 CB 1.006 Z: 9 5.010 1.496 0.681 0.246 0.750 0.500 N 1.259 Z: 6 2.381 1.715 0.321 0.100 0.600 0.400 CB 1.305 Z: 8 4.287 1.502 0.454 0.355 0.857 0.429 N 1.012 Z: 10 4.878 1.610 0.176 0.370 0.778 0.667 N 1.269 Z: 6 2.254 1.687 0.341 0.327 0.400 0.400 O 1.347 Z: 7 2.849 1.460 0.535 0.358 0.667 0.333 CB 0.907 Z: 10 3.225 1.226 0.409 0.274 0.778 0.444 CB 1.035 Z: 11 3.117 1.282 0.443 0.214 0.700 0.300 CB 1.066 6 residues pruned to eliminate duplicates Z: 15 5.355 1.675 0.262 0.235 0.643 0.357 CB 1.432 13 residues pruned to eliminate duplicates 7 1.777 1.689 0.377 0.458 0.667 0.333 CB 0.488 ? Z: 6 3.394 1.387 0.461 0.705 0.800 0.600 O 0.777 Z: 8 2.067 1.404 0.599 0.231 0.429 0.429 CB 1.110 Z: 6 4.508 1.431 0.911 0.308 0.800 0.200 CB 1.140 Z: 7 4.129 1.286 0.539 0.508 0.833 0.500 N 1.014 Z: 9 4.863 1.888 0.338 0.260 0.625 0.375 CB 1.433 Z: 6 3.156 1.209 0.907 0.465 0.800 0.600 CB 0.793 Z: 6 4.178 1.754 0.443 0.354 0.800 0.400 CB 1.081 Z: 6 2.454 1.708 -0.123 0.455 0.800 0.600 CB 0.959 Z: 9 5.583 1.483 0.779 0.697 0.625 0.375 CB 0.999 7 1.737 1.339 0.260 0.245 0.500 0.333 N 1.128 ? Z: 8 5.311 1.815 0.696 0.389 0.714 0.571 CB 1.027 Z: 6 7.781 1.731 0.221 0.608 1.000 0.600 O 1.486 Z: 9 2.034 1.370 0.031 0.423 0.750 0.625 CB 0.736 Z: 11 3.325 1.432 0.587 0.336 0.600 0.200 CB 0.923 Z: 6 2.926 1.294 0.817 0.396 0.600 0.400 N 1.035 Using tripeptides from previous cycle as seeds Z: 7 8.315 1.922 0.578 0.679 0.667 0.500 O 1.425 Z: 6 10.910 1.897 0.582 0.791 1.000 0.800 O 1.259 13 residues pruned to eliminate duplicates Z: 7 12.266 1.992 0.577 0.884 0.833 0.833 CB 1.382 6 residues pruned to eliminate duplicates Z: 6 4.795 1.854 0.514 0.392 0.600 0.600 CB 1.429 Z: 6 5.699 1.855 0.315 0.273 0.800 0.400 N 1.689 Z: 8 3.169 1.754 0.067 0.306 0.714 0.571 CB 1.112 Z: 6 8.168 1.882 0.523 0.490 0.800 0.800 CB 1.608 6 residues pruned to eliminate duplicates Z: 7 11.900 1.959 0.531 0.739 1.000 0.833 O 1.308 Z: 6 12.310 1.960 0.603 0.877 1.000 1.000 O 1.272 6 residues pruned to eliminate duplicates Z: 7 10.800 1.903 0.326 0.636 1.000 0.667 CB 1.538 7 residues pruned to eliminate duplicates Z: 9 9.429 1.934 0.481 0.787 0.750 0.625 CB 1.205 7 residues pruned to eliminate duplicates Z: 9 12.145 1.785 0.651 0.841 0.875 0.750 CB 1.241 9 residues pruned to eliminate duplicates Z: 10 9.397 1.801 0.933 0.736 0.778 0.444 CB 0.936 7 residues pruned to eliminate duplicates Z: 12 7.037 1.472 0.370 0.679 0.909 0.273 CB 0.981 10 residues pruned to eliminate duplicates Z: 11 12.346 1.723 0.650 0.794 0.900 0.300 CB 1.179 12 residues pruned to eliminate duplicates Z: 10 7.524 1.739 0.450 0.685 0.889 0.444 CB 0.945 12 residues pruned to eliminate duplicates Z: 12 11.643 1.770 0.421 0.665 0.909 0.636 O 1.318 12 residues pruned to eliminate duplicates Z: 8 8.672 1.996 0.337 0.611 0.857 0.714 CB 1.290 8 residues pruned to eliminate duplicates Z: 6 3.514 1.665 0.319 0.289 0.800 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 10 6.564 1.801 0.464 0.454 0.778 0.444 CB 1.119 10 residues pruned to eliminate duplicates Z: 7 11.052 2.039 0.410 0.394 1.000 0.667 O 1.756 Z: 7 3.399 1.938 0.580 0.547 0.500 0.500 CB 0.866 7 residues pruned to eliminate duplicates Z: 12 6.953 1.688 0.674 0.492 0.545 0.273 CB 1.371 Z: 7 5.691 1.943 0.772 0.720 0.667 0.333 CB 0.830 7 residues pruned to eliminate duplicates Z: 7 2.091 1.785 0.660 0.415 0.667 0.000 CB 0.473 7 residues pruned to eliminate duplicates Z: 8 11.301 2.304 0.072 0.489 1.000 0.429 CB 1.749 11 residues pruned to eliminate duplicates Z: 6 4.870 2.141 -0.117 0.440 0.800 0.200 O 1.532 6 residues pruned to eliminate duplicates Z: 9 7.810 2.144 -0.063 0.457 1.000 0.500 CB 1.436 9 residues pruned to eliminate duplicates Z: 8 8.761 2.298 0.008 0.408 0.857 0.286 CB 1.837 8 residues pruned to eliminate duplicates Z: 7 11.112 2.337 0.150 0.460 1.000 0.500 CB 1.758 7 residues pruned to eliminate duplicates Z: 6 6.288 1.665 0.304 0.461 1.000 0.600 O 1.348 7 residues pruned to eliminate duplicates Z: 8 6.346 1.410 0.621 0.735 0.857 0.429 CB 0.991 Z: 6 3.120 2.085 -0.042 0.258 0.800 0.600 CB 1.152 Z: 7 5.518 2.173 0.062 0.263 0.833 0.333 CB 1.535 6 residues pruned to eliminate duplicates Z: 6 3.844 1.770 0.381 0.452 0.800 0.600 CB 0.923 3 residues pruned to eliminate duplicates Z: 6 7.638 1.931 0.819 0.522 0.800 0.200 CB 1.190 Z: 9 7.563 1.734 0.932 0.500 0.625 0.250 CB 1.278 6 residues pruned to eliminate duplicates Z: 6 8.774 1.595 0.872 0.617 1.000 0.600 CB 1.176 Z: 6 8.631 1.725 0.998 0.804 0.800 0.800 N 1.074 7 residues pruned to eliminate duplicates Z: 6 9.383 1.691 0.472 0.714 1.000 0.600 CB 1.388 5 residues pruned to eliminate duplicates Z: 8 11.455 1.874 0.292 0.642 1.000 0.571 O 1.566 5 residues pruned to eliminate duplicates Z: 12 13.900 1.990 0.617 0.612 0.818 0.545 CB 1.431 10 residues pruned to eliminate duplicates Z: 9 13.207 2.190 0.695 0.787 0.875 0.625 CB 1.117 9 residues pruned to eliminate duplicates Z: 10 8.286 2.178 0.152 0.470 1.000 0.556 CB 1.135 10 residues pruned to eliminate duplicates Z: 8 13.069 2.210 0.139 0.583 1.000 0.286 CB 1.812 8 residues pruned to eliminate duplicates Z: 9 15.434 2.165 0.530 0.847 1.000 0.750 CB 1.222 9 residues pruned to eliminate duplicates Z: 10 7.639 2.234 -0.114 0.605 1.000 0.667 CB 1.164 10 residues pruned to eliminate duplicates Z: 11 8.917 2.001 0.483 0.593 0.700 0.500 CB 1.242 11 residues pruned to eliminate duplicates Z: 10 7.555 1.961 0.281 0.556 0.889 0.667 CB 1.068 10 residues pruned to eliminate duplicates Z: 6 2.229 1.563 0.210 0.292 0.600 0.200 O 1.109 Z: 7 3.296 1.534 0.249 0.253 0.833 0.333 CB 1.119 Z: 6 6.084 1.783 0.354 0.261 1.000 0.400 N 1.482 186 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 6 E: 6 F: 6 G: 12 H: 7 I: 8 J: 10 K: 7 L: 6 M: 6 N: 6 O: 11 P: 7 Q: 7 R: 9 S: 8 T: 10 U: 6 V: 12 W: 7 X: 6 CC for partial structure against native data = 11.51 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.645, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.670, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.660, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.655, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.651, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2043 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 513 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.961 1.977 0.637 0.779 0.833 0.833 CB 1.415 B: 8 10.366 1.910 0.367 0.776 0.857 0.857 CB 1.373 8 residues pruned to eliminate duplicates C: 10 4.696 2.009 0.160 0.240 0.667 0.444 CB 1.361 D: 8 3.261 2.073 -0.309 0.434 0.714 0.714 CB 1.289 8 residues pruned to eliminate duplicates E: 7 10.453 1.879 0.429 0.708 0.833 0.667 CB 1.579 6 residues pruned to eliminate duplicates F: 7 5.726 2.189 -0.276 0.534 0.833 0.667 CB 1.712 7 residues pruned to eliminate duplicates G: 9 13.550 1.850 0.716 0.797 0.750 0.375 O 1.551 H: 8 6.139 1.716 0.303 0.520 0.714 0.571 CB 1.424 I: 10 6.751 1.842 0.313 0.413 0.667 0.444 CB 1.528 J: 12 5.937 1.635 0.410 0.366 0.727 0.364 CB 1.234 11 residues pruned to eliminate duplicates K: 7 9.459 1.993 0.459 0.598 0.833 0.500 CB 1.451 7 residues pruned to eliminate duplicates L: 9 5.111 1.956 0.139 0.255 0.750 0.250 CB 1.433 M: 7 6.683 1.633 0.357 0.597 1.000 0.667 CB 1.122 N: 7 10.283 2.041 0.430 0.491 0.833 0.667 CB 1.740 O: 11 7.794 1.683 0.197 0.522 0.900 0.400 CB 1.330 P: 9 10.164 1.898 0.482 0.377 0.875 0.500 CB 1.665 Q: 7 5.159 1.871 0.508 0.585 0.667 0.500 N 1.032 R: 7 4.682 2.012 0.003 0.435 0.833 0.667 CB 1.215 S: 9 8.054 2.129 0.099 0.854 0.875 0.625 CB 1.027 T: 8 4.848 1.455 0.168 0.496 0.857 0.714 CB 1.263 U: 7 7.428 1.676 0.205 0.617 1.000 0.500 CB 1.344 V: 20 7.125 1.853 0.128 0.372 0.737 0.263 CB 1.217 13 residues pruned to eliminate duplicates W: 6 5.667 1.853 0.371 0.526 0.600 0.600 CB 1.622 6 residues pruned to eliminate duplicates X: 13 10.963 2.123 0.279 0.641 0.750 0.417 CB 1.361 12 residues pruned to eliminate duplicates Y: 15 6.191 1.764 0.361 0.154 0.714 0.429 CB 1.475 8 residues pruned to eliminate duplicates Z: 7 4.274 1.514 0.656 0.340 0.833 0.333 CB 0.994 Z: 7 4.040 1.710 0.649 0.247 0.667 0.333 CB 1.174 7 residues pruned to eliminate duplicates Z: 8 4.539 1.765 0.188 0.370 0.857 0.571 CB 1.097 Z: 8 4.397 1.688 0.423 0.209 0.714 0.429 O 1.367 Z: 10 7.420 2.033 0.135 0.460 0.667 0.444 CB 1.674 Z: 7 3.034 1.956 0.462 0.225 0.500 0.333 CB 1.195 Z: 6 2.148 1.739 0.048 0.250 0.600 0.200 CB 1.171 Z: 8 8.717 1.848 0.715 0.466 0.857 0.571 CB 1.256 Z: 6 9.577 2.100 0.596 0.435 0.800 0.400 N 1.708 7 residues pruned to eliminate duplicates Z: 7 2.223 1.458 0.248 0.222 0.667 0.167 CB 1.036 Z: 9 7.902 1.856 0.733 0.377 0.750 0.250 CB 1.321 Z: 10 2.761 1.445 0.811 0.230 0.556 0.333 CB 0.867 Z: 6 4.042 1.473 0.538 0.311 0.800 0.800 C 1.229 Z: 8 3.040 1.849 0.078 0.270 0.714 0.286 CB 1.048 Z: 9 2.836 1.612 0.080 0.323 0.625 0.125 CB 1.120 Z: 7 4.365 1.861 0.337 0.271 0.833 0.167 CB 1.114 Z: 7 5.763 1.733 0.428 0.321 0.833 0.333 CB 1.389 Z: 7 7.021 1.666 0.447 0.539 0.833 0.500 N 1.374 Z: 8 7.344 1.790 0.555 0.522 0.714 0.429 CB 1.366 Z: 7 4.964 1.485 0.541 0.537 0.667 0.333 O 1.281 Z: 6 7.108 1.842 0.042 0.736 1.000 0.600 CB 1.339 Z: 10 9.060 1.759 0.414 0.747 0.889 0.889 CB 1.095 Z: 8 7.406 1.693 0.678 0.620 0.857 0.429 CB 1.026 Z: 6 3.786 1.645 0.635 0.310 0.600 0.600 CB 1.295 6 1.470 1.384 0.530 0.297 0.800 0.600 CB 0.487 ? Z: 11 4.978 1.666 0.494 0.191 0.700 0.500 CB 1.308 Z: 8 2.816 1.529 0.238 0.150 0.714 0.143 N 1.211 Z: 6 4.385 1.539 0.566 0.453 0.800 0.400 CB 1.068 8 1.636 1.334 0.037 0.251 0.714 0.429 CB 0.834 ? Z: 9 6.292 1.704 0.705 0.591 0.500 0.250 N 1.404 Z: 6 2.556 1.510 -0.046 0.271 0.800 0.400 O 1.286 Z: 6 4.111 1.586 0.561 0.100 1.000 0.000 N 1.237 Z: 10 2.893 1.733 0.142 0.165 0.667 0.333 CB 1.099 Z: 6 3.673 1.400 0.059 0.466 1.000 0.600 O 1.146 Z: 7 4.285 1.421 1.066 0.538 0.667 0.333 CB 0.861 Z: 6 3.485 1.569 0.353 0.382 0.800 0.400 C 1.040 Z: 8 8.095 1.868 0.654 0.428 0.857 0.714 CB 1.245 Z: 6 4.395 1.810 0.606 0.298 0.600 0.600 O 1.411 Z: 7 2.940 1.548 0.697 0.630 0.833 0.333 CB 0.485 Z: 13 4.982 1.651 0.163 0.278 0.750 0.250 CB 1.284 Z: 6 6.017 1.211 1.177 0.566 1.000 0.800 CB 0.957 Z: 8 3.715 1.635 0.378 0.342 0.571 0.286 O 1.295 6 1.873 1.530 0.075 0.318 0.600 0.600 CB 1.038 ? Z: 12 5.696 1.532 0.525 0.295 0.727 0.273 CB 1.271 Z: 12 4.015 1.858 0.143 0.223 0.636 0.364 CB 1.240 8 residues pruned to eliminate duplicates Z: 7 2.572 1.423 -0.010 0.407 0.833 0.500 CB 0.986 8 1.813 1.582 0.395 0.109 0.429 0.286 N 1.191 ? 6 1.499 1.210 0.475 0.254 0.600 0.400 O 0.831 ? Z: 10 7.947 1.801 0.672 0.323 0.778 0.556 CB 1.374 8 residues pruned to eliminate duplicates Z: 9 3.019 1.449 -0.004 0.447 0.625 0.500 CB 1.250 Z: 6 8.648 1.881 0.195 0.698 1.000 0.800 CB 1.435 Z: 7 3.973 1.337 0.714 0.375 0.833 0.667 O 0.971 Z: 10 3.189 1.789 0.171 0.198 0.667 0.444 CB 1.090 9 residues pruned to eliminate duplicates Z: 7 3.668 1.793 0.110 0.363 0.833 0.500 CB 1.045 Z: 6 2.467 1.438 0.907 0.256 0.600 0.400 N 0.887 Z: 7 2.236 1.139 0.527 0.530 0.833 0.667 O 0.612 Z: 7 2.892 1.363 0.795 0.313 0.500 0.333 O 1.186 Z: 6 3.843 1.643 0.445 0.372 0.600 0.600 N 1.384 Z: 10 4.941 1.584 0.305 0.242 0.778 0.333 O 1.380 Z: 6 2.626 1.422 0.051 0.474 0.800 0.600 CB 1.008 Z: 13 2.391 1.380 0.687 0.050 0.500 0.333 N 1.078 Z: 7 4.530 1.283 0.420 0.705 0.833 0.667 O 1.011 Z: 6 4.685 1.746 0.245 0.737 0.800 0.600 CB 0.974 6 residues pruned to eliminate duplicates Z: 6 2.620 1.204 0.559 0.324 0.800 0.400 CB 0.947 Z: 6 3.009 1.347 0.434 0.719 0.600 0.600 CB 0.952 Z: 6 3.065 1.358 0.399 0.312 0.800 0.600 CB 1.110 Z: 8 11.219 2.000 0.207 0.681 1.000 0.571 N 1.487 Z: 10 2.692 1.467 0.612 0.327 0.444 0.444 N 1.033 10 residues pruned to eliminate duplicates Z: 10 4.208 1.798 0.653 0.262 0.667 0.333 CB 0.928 6 1.123 1.330 -0.175 0.451 0.600 0.600 N 0.802 ? Z: 6 6.803 1.721 0.662 0.541 0.800 0.400 N 1.277 Z: 8 4.330 1.468 0.415 0.239 0.857 0.714 N 1.244 Z: 10 4.088 1.552 0.708 0.333 0.556 0.444 CB 1.111 Z: 7 4.482 1.808 0.242 0.272 0.667 0.500 CB 1.583 7 residues pruned to eliminate duplicates Z: 9 3.165 1.569 0.328 0.317 0.500 0.250 N 1.314 Z: 7 3.475 1.449 0.310 0.361 0.833 0.333 O 1.041 Z: 6 2.279 1.537 0.143 0.382 0.600 0.600 N 1.096 4 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.995 1.632 0.222 0.444 0.800 0.600 CB 1.483 6 residues pruned to eliminate duplicates Z: 10 7.364 1.766 0.246 0.368 0.889 0.444 N 1.445 10 residues pruned to eliminate duplicates 6 1.809 1.537 -0.058 0.384 0.600 0.000 CB 1.054 ? Z: 9 9.967 1.752 0.718 0.715 0.875 0.625 CB 1.101 9 residues pruned to eliminate duplicates Z: 9 10.091 1.907 0.566 0.657 0.750 0.375 CB 1.377 9 residues pruned to eliminate duplicates Z: 10 10.896 1.919 0.833 0.522 0.667 0.444 O 1.515 18 residues pruned to eliminate duplicates Z: 10 10.384 1.738 0.334 0.730 0.889 0.444 CB 1.365 10 residues pruned to eliminate duplicates Z: 8 8.972 1.899 0.727 0.564 0.714 0.286 O 1.360 8 residues pruned to eliminate duplicates Z: 8 9.609 2.105 0.339 0.380 0.857 0.143 O 1.709 8 residues pruned to eliminate duplicates Z: 8 3.643 1.710 0.512 0.221 0.714 0.000 CB 1.034 Z: 6 7.722 1.569 0.534 0.633 1.000 0.800 N 1.266 5 residues pruned to eliminate duplicates Z: 6 2.128 1.598 0.186 0.287 0.800 0.400 CB 0.798 Z: 6 2.364 1.602 0.075 0.206 0.600 0.400 CB 1.449 Z: 6 2.148 1.183 0.223 0.339 0.800 0.000 CB 0.989 5 residues pruned to eliminate duplicates Z: 7 3.827 1.447 0.355 0.355 0.833 0.333 O 1.118 Z: 7 5.725 1.553 0.193 0.497 1.000 0.500 O 1.266 Z: 9 4.056 1.504 0.777 0.283 0.625 0.250 N 1.096 Z: 6 3.273 1.878 -0.019 0.478 0.800 0.800 CB 1.015 Z: 6 8.467 1.915 0.552 0.441 1.000 0.800 CA 1.354 Z: 7 9.408 1.692 0.957 0.730 0.833 0.500 CB 1.132 7 residues pruned to eliminate duplicates Z: 9 9.682 1.823 0.563 0.807 0.875 0.750 CB 1.050 16 residues pruned to eliminate duplicates Z: 9 10.878 1.835 0.604 0.806 0.875 0.750 CB 1.144 9 residues pruned to eliminate duplicates Z: 9 9.922 1.823 0.574 0.695 1.000 0.750 CB 1.023 9 residues pruned to eliminate duplicates Z: 8 8.354 1.798 0.574 0.790 0.714 0.429 CB 1.211 15 residues pruned to eliminate duplicates Z: 8 8.918 1.772 0.757 0.843 1.000 0.429 CB 0.806 8 residues pruned to eliminate duplicates Z: 6 3.458 1.555 0.043 0.590 0.800 0.000 N 1.094 Z: 6 11.170 2.190 0.395 0.414 1.000 0.600 CB 1.789 Z: 6 4.620 2.089 0.290 0.249 0.800 0.400 CB 1.279 Z: 6 3.864 1.821 0.008 0.391 0.800 0.000 CB 1.319 Z: 6 2.960 1.173 0.762 0.706 0.800 0.600 O 0.664 Z: 6 3.955 1.561 0.499 0.458 0.600 0.600 O 1.315 5 residues pruned to eliminate duplicates Z: 14 9.066 1.261 0.855 0.647 0.846 0.462 O 1.108 7 residues pruned to eliminate duplicates Z: 6 8.104 1.509 0.930 0.732 0.800 0.400 O 1.262 6 residues pruned to eliminate duplicates Z: 11 5.463 1.817 0.655 0.169 0.600 0.200 CB 1.431 14 residues pruned to eliminate duplicates Z: 7 8.107 2.041 0.238 0.425 1.000 0.500 CB 1.417 7 residues pruned to eliminate duplicates Z: 9 3.137 1.928 0.046 0.269 0.750 0.500 CB 0.954 9 residues pruned to eliminate duplicates Z: 7 3.963 2.129 -0.061 0.376 0.833 0.667 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 6.981 2.114 0.122 0.488 1.000 0.833 CB 1.216 7 residues pruned to eliminate duplicates Z: 9 3.992 1.489 0.370 0.374 0.875 0.250 CB 0.905 Z: 6 4.734 1.441 0.885 0.700 0.600 0.200 O 1.083 8 residues pruned to eliminate duplicates Z: 8 7.707 2.025 0.071 0.633 0.857 0.714 CB 1.383 Z: 8 8.913 1.956 -0.020 0.616 1.000 0.429 CB 1.575 8 residues pruned to eliminate duplicates Z: 8 9.329 2.191 0.043 0.785 0.857 0.571 CB 1.401 8 residues pruned to eliminate duplicates Z: 12 11.259 2.104 0.270 0.474 1.000 0.455 CB 1.305 24 residues pruned to eliminate duplicates Z: 10 8.253 2.027 0.301 0.774 0.778 0.667 CB 1.053 10 residues pruned to eliminate duplicates Z: 8 6.076 2.184 0.214 0.474 0.714 0.286 CB 1.245 6 residues pruned to eliminate duplicates Z: 9 11.743 2.170 0.347 0.530 0.875 0.500 CB 1.577 9 residues pruned to eliminate duplicates Z: 15 7.000 2.050 0.109 0.399 0.643 0.429 CB 1.423 15 residues pruned to eliminate duplicates Z: 13 10.250 2.153 0.422 0.484 0.667 0.250 CB 1.473 13 residues pruned to eliminate duplicates Z: 6 2.599 1.248 0.119 0.549 1.000 0.800 CB 0.794 5 residues pruned to eliminate duplicates Z: 6 3.833 1.799 -0.151 0.364 1.000 0.400 CB 1.299 7 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 9 D: 6 E: 12 F: 10 G: 6 H: 7 I: 8 J: 9 K: 10 L: 6 M: 6 N: 9 O: 6 P: 14 Q: 7 R: 13 S: 15 CC for partial structure against native data = 11.27 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.563, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.654, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.661, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.654, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.649, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.645, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2065 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 503 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.670 2.234 0.690 0.100 0.600 0.200 CB 0.879 B: 10 13.761 1.802 0.938 0.808 0.889 0.556 CB 1.130 C: 6 14.342 2.057 0.481 0.857 1.000 1.000 CB 1.551 6 residues pruned to eliminate duplicates D: 6 3.549 1.774 0.201 0.288 0.800 0.600 CB 1.182 E: 6 10.547 2.046 0.519 0.589 0.800 0.600 O 1.742 F: 10 6.689 1.814 0.304 0.343 0.667 0.333 O 1.676 7 residues pruned to eliminate duplicates G: 6 3.598 1.744 0.687 0.237 0.600 0.400 CB 1.236 H: 6 8.167 2.219 0.192 0.681 0.800 0.600 O 1.463 I: 9 5.643 1.946 0.446 0.292 0.625 0.250 N 1.433 J: 6 6.779 2.059 0.008 0.590 0.800 0.400 O 1.676 K: 7 4.400 1.647 0.121 0.385 0.833 0.667 O 1.319 L: 8 4.282 1.697 0.404 0.250 0.714 0.429 O 1.268 M: 6 8.792 2.192 0.438 0.550 0.800 0.400 CB 1.484 N: 6 7.306 1.888 0.395 0.454 0.800 0.600 N 1.626 O: 6 2.708 1.738 -0.057 0.256 0.800 0.600 CB 1.222 P: 10 9.736 2.108 0.509 0.612 0.667 0.444 CB 1.376 Q: 7 6.567 1.765 0.562 0.604 0.833 0.667 CB 1.057 R: 9 7.702 1.980 0.673 0.719 0.750 0.250 CB 0.899 S: 6 6.031 1.501 0.296 0.765 1.000 0.600 CB 1.095 T: 8 8.723 1.916 0.528 0.330 0.857 0.429 N 1.582 U: 8 5.187 1.604 0.781 0.345 0.714 0.571 CB 1.137 V: 7 2.181 1.369 0.133 0.370 0.667 0.333 CB 0.990 W: 6 8.944 2.065 0.061 0.562 1.000 0.600 N 1.719 X: 8 4.284 1.719 0.059 0.349 0.857 0.571 CB 1.223 Y: 7 7.590 1.817 0.811 0.302 0.833 0.500 N 1.408 Z: 8 8.369 1.926 0.111 0.383 1.000 0.286 CB 1.674 Z: 7 7.681 1.942 -0.045 0.484 1.000 0.833 N 1.719 Z: 6 3.443 1.763 0.564 0.293 0.600 0.400 N 1.174 Z: 6 4.742 1.939 0.180 0.794 0.800 0.800 CB 0.895 6 residues pruned to eliminate duplicates Z: 11 4.083 1.719 0.201 0.286 0.600 0.200 N 1.325 Z: 10 3.629 1.743 0.497 0.195 0.444 0.333 CA 1.501 Z: 11 5.594 1.682 0.572 0.211 0.700 0.200 CB 1.344 Z: 14 7.043 1.583 0.244 0.341 0.846 0.385 CB 1.395 Z: 6 2.350 1.532 0.195 0.298 0.600 0.400 CB 1.199 Z: 8 3.588 1.629 0.121 0.350 0.714 0.429 CB 1.223 Z: 7 3.795 1.673 0.275 0.318 0.833 0.667 CB 1.065 Z: 10 2.781 1.504 0.366 0.211 0.667 0.444 CB 0.952 Z: 9 8.307 1.983 0.259 0.358 0.875 0.500 CB 1.568 Z: 6 3.770 1.728 0.122 0.350 0.800 0.600 CB 1.279 Z: 6 3.768 1.814 0.258 0.261 0.600 0.400 N 1.618 6 0.683 1.231 0.937 0.476 0.600 0.400 CB 0.218 ? Z: 7 3.575 1.434 0.108 0.438 1.000 0.833 CB 0.979 Z: 6 2.858 1.760 0.081 0.292 0.600 0.600 CB 1.413 Z: 7 3.441 1.281 0.504 0.593 0.667 0.500 O 1.000 Z: 9 9.895 1.961 0.139 0.513 1.000 0.500 CB 1.547 9 residues pruned to eliminate duplicates 6 1.939 1.586 0.296 0.293 0.400 0.200 N 1.330 ? Z: 6 2.388 1.733 0.389 0.100 0.600 0.200 CB 1.232 Z: 6 4.433 2.152 0.364 0.185 0.600 0.400 CB 1.644 Z: 6 2.043 1.361 0.516 0.279 0.800 0.400 CB 0.710 7 1.877 1.700 0.550 0.083 0.500 0.333 N 0.997 ? Z: 6 2.615 1.682 0.313 0.399 0.600 0.600 O 0.981 Z: 7 5.128 1.768 0.282 0.386 0.667 0.667 CB 1.564 Z: 13 6.484 1.705 0.534 0.219 0.667 0.333 N 1.494 15 residues pruned to eliminate duplicates Z: 7 4.252 1.700 0.357 0.364 0.667 0.333 CB 1.306 6 1.223 1.656 -0.168 0.377 0.800 0.400 CB 0.566 ? Z: 7 4.442 1.670 0.871 0.344 0.500 0.333 N 1.376 Z: 6 3.512 1.555 1.022 0.723 0.800 0.800 CB 0.511 Z: 7 2.121 1.669 -0.117 0.382 0.500 0.333 CB 1.331 Z: 7 5.183 1.603 0.753 0.388 0.667 0.500 CB 1.273 Z: 13 9.498 2.104 0.224 0.582 0.667 0.500 CB 1.476 18 residues pruned to eliminate duplicates Z: 9 2.555 1.672 0.164 0.079 0.625 0.375 CB 1.282 6 1.511 1.505 0.469 0.270 0.600 0.600 CB 0.662 ? Z: 6 4.417 1.342 0.805 0.445 0.800 0.400 N 1.079 Z: 6 3.978 1.477 0.181 0.375 1.000 0.600 CB 1.166 Z: 6 4.697 1.451 0.783 0.386 0.800 0.600 CB 1.146 Z: 6 4.457 1.199 0.859 0.730 1.000 0.600 CB 0.726 Z: 7 4.584 1.618 0.458 0.401 0.667 0.500 O 1.321 7 residues pruned to eliminate duplicates Z: 7 4.813 1.808 0.333 0.250 0.833 0.833 CB 1.305 Z: 9 2.195 1.492 0.301 0.225 0.500 0.375 CB 1.104 Z: 11 4.715 1.623 0.193 0.456 0.800 0.700 CB 1.007 Z: 8 6.287 1.695 0.166 0.506 1.000 0.714 CB 1.195 Z: 14 3.592 1.582 0.257 0.166 0.692 0.308 CB 1.087 6 1.456 1.452 0.422 0.100 0.600 0.200 N 0.876 ? Z: 6 5.467 1.350 0.873 0.366 1.000 0.400 N 1.117 Z: 8 5.220 1.628 0.438 0.312 0.857 0.571 N 1.210 6 1.897 1.488 0.521 0.297 0.800 0.600 CB 0.588 ? Z: 6 9.239 1.841 0.865 0.779 0.800 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 7.569 1.853 0.724 0.477 0.800 0.800 CB 1.355 Z: 6 10.807 1.536 0.911 0.747 1.000 0.600 CB 1.321 Z: 6 4.400 1.550 0.744 0.385 0.600 0.400 CA 1.371 Z: 8 3.466 1.049 0.732 0.583 0.714 0.571 O 0.932 Z: 6 4.245 1.988 0.239 0.496 0.800 0.600 CB 0.968 Z: 6 2.507 1.642 0.595 0.299 0.600 0.400 CB 0.893 Z: 7 2.319 1.536 0.196 0.273 0.500 0.333 CB 1.333 Z: 6 2.628 1.396 0.353 0.276 0.800 0.600 CB 1.002 Z: 9 5.814 1.436 0.491 0.563 0.750 0.500 O 1.205 Z: 9 2.637 1.390 0.434 0.231 0.625 0.375 N 1.024 10 1.884 1.275 0.195 0.281 0.556 0.444 CB 0.950 ? Z: 7 4.999 1.365 0.745 0.731 0.667 0.500 CB 1.044 Z: 9 2.844 1.383 0.531 0.313 0.750 0.125 N 0.779 Z: 6 4.659 1.286 0.812 0.427 0.800 0.400 O 1.205 Z: 6 2.507 1.488 0.362 0.286 0.600 0.400 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 4.040 1.442 1.060 0.299 0.800 0.600 CB 0.952 Z: 6 3.640 1.848 0.101 0.338 0.600 0.600 CB 1.590 6 residues pruned to eliminate duplicates 7 1.851 1.851 0.261 0.250 0.333 0.333 CB 1.296 ? Z: 8 4.179 1.549 0.093 0.327 0.857 0.429 CB 1.315 Using tripeptides from previous cycle as seeds Z: 6 9.962 1.835 0.499 0.807 0.800 0.600 CB 1.548 Z: 8 3.700 1.839 0.623 0.299 0.571 0.143 CB 1.027 6 residues pruned to eliminate duplicates Z: 6 2.675 1.957 0.145 0.229 0.800 0.400 CB 0.915 Z: 7 4.231 1.736 0.965 0.232 0.667 0.167 CB 1.037 6 residues pruned to eliminate duplicates Z: 6 3.889 1.842 0.699 0.613 0.400 0.000 N 1.249 Z: 6 2.565 1.548 0.981 0.704 0.400 0.200 N 0.777 6 residues pruned to eliminate duplicates Z: 6 4.898 1.757 0.894 0.641 0.400 0.400 N 1.442 5 residues pruned to eliminate duplicates Z: 6 4.598 1.563 0.467 0.438 1.000 0.400 N 0.957 Z: 10 4.087 1.274 0.976 0.477 0.667 0.667 O 0.830 6 1.804 1.527 0.598 0.180 0.400 0.000 CB 1.216 ? Z: 10 3.646 1.551 0.305 0.279 0.667 0.222 CB 1.155 Z: 6 2.295 1.487 0.337 0.364 0.800 0.600 CB 0.747 6 1.611 1.292 0.034 0.376 0.800 0.400 CB 0.770 ? Z: 6 2.314 1.494 0.644 0.387 0.400 0.200 O 1.187 5 residues pruned to eliminate duplicates Z: 8 5.330 1.595 0.377 0.567 1.000 0.571 CB 0.860 Z: 6 2.558 1.526 -0.040 0.394 0.800 0.600 CB 1.092 Z: 6 2.015 1.730 0.247 0.252 0.400 0.000 N 1.389 6 residues pruned to eliminate duplicates Z: 10 2.985 1.812 0.325 0.092 0.556 0.333 CB 1.261 10 residues pruned to eliminate duplicates Z: 8 9.255 1.946 0.397 0.435 0.857 0.571 CB 1.606 8 residues pruned to eliminate duplicates Z: 11 8.105 1.837 0.466 0.297 0.800 0.400 CB 1.493 10 residues pruned to eliminate duplicates Z: 11 6.640 1.529 0.605 0.408 0.700 0.400 O 1.347 11 residues pruned to eliminate duplicates Z: 7 2.477 1.577 0.469 0.083 0.667 0.167 CB 1.123 3 residues pruned to eliminate duplicates Z: 7 5.330 1.520 0.968 0.374 0.667 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 8 14.765 1.978 0.754 0.778 0.857 0.857 CB 1.468 10 residues pruned to eliminate duplicates Z: 10 14.113 1.837 0.376 0.908 1.000 0.444 O 1.323 9 residues pruned to eliminate duplicates Z: 8 14.214 1.887 0.590 0.830 0.857 0.857 O 1.571 8 residues pruned to eliminate duplicates Z: 10 10.729 1.731 0.725 0.848 0.667 0.222 N 1.333 10 residues pruned to eliminate duplicates Z: 9 7.573 1.741 0.572 0.710 1.000 0.250 CB 0.808 9 residues pruned to eliminate duplicates Z: 8 6.163 1.908 -0.015 0.592 0.857 0.286 CB 1.325 8 residues pruned to eliminate duplicates Z: 9 2.285 1.608 0.213 0.271 0.625 0.250 CB 0.859 Z: 6 8.960 2.102 0.062 0.662 1.000 0.600 CB 1.545 Z: 7 11.087 1.996 0.336 0.635 1.000 0.667 CB 1.495 6 residues pruned to eliminate duplicates Z: 7 9.601 2.046 0.217 0.443 1.000 0.833 CA 1.669 7 residues pruned to eliminate duplicates Z: 7 10.685 1.947 0.833 0.454 0.833 0.667 CB 1.537 7 residues pruned to eliminate duplicates Z: 7 5.671 1.697 0.179 0.771 0.833 0.500 O 1.093 Z: 8 6.321 1.785 0.207 0.628 0.714 0.571 O 1.377 7 residues pruned to eliminate duplicates Z: 6 13.890 2.008 0.345 0.778 1.000 0.800 N 1.800 7 residues pruned to eliminate duplicates Z: 6 10.100 2.033 0.315 0.758 0.800 0.600 CB 1.678 6 residues pruned to eliminate duplicates Z: 11 11.215 1.951 0.375 0.548 0.800 0.500 CB 1.576 10 residues pruned to eliminate duplicates Z: 8 6.202 1.970 0.298 0.520 0.714 0.429 O 1.259 8 residues pruned to eliminate duplicates 7 1.652 1.719 0.083 0.157 0.500 0.000 O 1.102 ? Z: 9 6.238 1.845 0.413 0.302 0.750 0.625 O 1.406 Z: 6 4.177 1.375 0.587 0.564 1.000 0.200 CB 0.804 Z: 8 5.505 1.623 0.281 0.678 0.714 0.429 CB 1.190 3 residues pruned to eliminate duplicates Z: 9 2.703 1.631 0.448 0.532 0.375 0.125 CB 1.046 9 residues pruned to eliminate duplicates Z: 9 6.377 1.643 0.627 0.565 0.625 0.250 O 1.267 8 residues pruned to eliminate duplicates Z: 12 7.103 1.524 0.563 0.549 0.727 0.364 CB 1.178 16 residues pruned to eliminate duplicates Z: 7 4.034 1.533 0.109 0.628 0.833 0.333 O 1.030 7 residues pruned to eliminate duplicates Z: 7 6.185 1.854 0.255 0.402 0.833 0.333 CB 1.443 7 residues pruned to eliminate duplicates Z: 6 2.179 1.616 0.092 0.197 0.600 0.200 CB 1.320 6 residues pruned to eliminate duplicates Z: 9 5.316 1.684 0.436 0.336 0.750 0.250 CB 1.239 Z: 6 7.942 1.703 0.586 0.684 0.800 0.600 CB 1.388 7 residues pruned to eliminate duplicates Z: 9 10.697 2.009 0.325 0.581 0.875 0.125 O 1.502 10 residues pruned to eliminate duplicates Z: 8 11.833 2.315 0.214 0.776 0.857 0.429 CB 1.455 8 residues pruned to eliminate duplicates Z: 15 9.936 2.122 0.250 0.389 0.714 0.286 CB 1.576 15 residues pruned to eliminate duplicates Z: 13 8.226 2.214 0.078 0.471 0.750 0.333 CB 1.366 13 residues pruned to eliminate duplicates Z: 16 8.791 2.079 0.211 0.372 0.667 0.400 CB 1.551 16 residues pruned to eliminate duplicates Z: 12 8.368 2.160 0.293 0.378 0.727 0.273 CB 1.415 12 residues pruned to eliminate duplicates Z: 8 9.441 2.404 0.435 0.545 0.571 0.143 N 1.732 8 residues pruned to eliminate duplicates Z: 9 12.892 2.291 0.380 0.435 0.875 0.250 CB 1.762 9 residues pruned to eliminate duplicates Z: 13 10.784 1.935 0.474 0.631 0.833 0.417 CB 1.158 13 residues pruned to eliminate duplicates Z: 14 8.413 2.139 0.428 0.475 0.615 0.385 CB 1.273 14 residues pruned to eliminate duplicates Z: 7 3.606 1.725 0.176 0.281 0.833 0.167 CB 1.115 165 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 6 F: 6 G: 6 H: 7 I: 7 J: 8 K: 10 L: 9 M: 7 N: 8 O: 8 P: 13 Q: 7 R: 13 S: 24 CC for partial structure against native data = 12.02 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.564, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.650, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.658, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.651, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.645, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2048 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.164 1.704 0.890 0.628 0.889 0.444 CB 0.739 B: 8 4.613 1.926 -0.078 0.433 0.714 0.429 O 1.472 C: 6 5.400 1.873 0.979 0.356 0.600 0.400 CB 1.269 D: 6 3.650 2.021 -0.021 0.345 0.600 0.400 CB 1.628 E: 6 10.621 2.061 0.558 0.518 0.800 0.600 N 1.816 F: 7 4.607 2.086 -0.351 0.550 1.000 0.500 CB 1.322 5 residues pruned to eliminate duplicates G: 6 2.542 1.643 0.297 0.329 0.600 0.400 N 1.073 H: 7 6.079 1.777 0.449 0.535 0.667 0.500 CB 1.397 I: 7 4.283 1.963 0.278 0.412 0.667 0.167 CB 1.147 J: 6 4.356 1.835 0.161 0.298 0.800 0.400 CB 1.433 K: 7 5.115 1.569 0.230 0.449 0.833 0.500 O 1.368 L: 6 4.209 1.988 0.387 0.356 0.600 0.600 CB 1.329 M: 10 5.764 1.846 0.330 0.275 0.667 0.556 CB 1.515 N: 7 7.221 1.800 0.516 0.361 0.833 0.500 CB 1.507 O: 11 5.958 1.647 0.281 0.320 0.800 0.600 CB 1.362 P: 9 4.404 1.485 0.304 0.421 0.750 0.375 O 1.165 4 residues pruned to eliminate duplicates Q: 11 5.805 2.031 0.080 0.415 0.700 0.400 CB 1.306 R: 10 7.788 2.000 0.438 0.229 0.778 0.556 CB 1.593 S: 6 4.715 1.980 -0.051 0.525 0.800 0.600 CB 1.369 T: 10 5.623 1.690 0.403 0.292 0.667 0.444 CB 1.497 U: 6 8.056 1.978 0.279 0.727 0.800 0.600 N 1.450 V: 6 7.769 1.757 0.430 0.733 0.800 0.800 CB 1.402 W: 9 7.104 1.990 0.073 0.342 0.875 0.500 CB 1.596 X: 7 4.602 1.869 0.447 0.231 0.667 0.167 CB 1.425 Y: 6 5.348 2.044 0.043 0.563 1.000 0.400 CB 1.055 Z: 8 2.947 1.550 0.591 0.360 0.571 0.286 CB 0.919 Z: 7 8.358 1.650 0.340 0.566 1.000 0.500 CB 1.447 Z: 10 9.099 1.779 0.361 0.432 0.889 0.444 O 1.513 Z: 7 3.344 1.718 0.122 0.460 0.833 0.500 CB 0.885 Z: 6 4.265 1.773 0.286 0.408 0.600 0.400 C 1.534 Z: 9 3.374 1.603 0.343 0.300 0.500 0.375 N 1.385 Z: 10 10.726 1.831 0.660 0.834 0.778 0.778 CB 1.133 Z: 6 3.424 1.480 0.592 0.480 0.600 0.600 N 1.105 Z: 7 2.762 1.397 0.054 0.214 1.000 0.500 O 1.073 Z: 8 7.708 1.524 0.477 0.731 0.857 0.714 N 1.227 Z: 6 3.145 1.706 0.163 0.780 0.800 0.800 CB 0.692 Z: 15 8.786 1.938 0.611 0.547 0.500 0.214 CB 1.437 11 residues pruned to eliminate duplicates Z: 9 13.305 1.928 0.641 0.845 1.000 0.875 CB 1.106 10 residues pruned to eliminate duplicates Z: 10 3.022 1.439 0.459 0.242 0.667 0.556 CB 0.969 Z: 6 2.697 1.344 0.533 0.478 1.000 0.400 CB 0.599 Z: 13 6.321 1.768 0.340 0.276 0.750 0.417 CB 1.324 Z: 7 2.030 1.532 0.112 0.245 0.833 0.667 CB 0.783 Z: 7 3.659 1.437 0.550 0.234 0.833 0.333 N 1.096 Z: 17 7.202 1.729 0.480 0.307 0.625 0.375 CB 1.395 Z: 8 4.659 1.658 0.569 0.388 0.714 0.429 CB 1.068 Z: 9 6.286 1.803 0.196 0.346 0.750 0.500 N 1.624 9 residues pruned to eliminate duplicates Z: 10 3.880 1.562 0.209 0.224 0.667 0.444 CB 1.418 7 residues pruned to eliminate duplicates Z: 7 3.559 1.653 0.536 0.249 0.667 0.333 CB 1.146 Z: 8 5.266 1.590 0.204 0.432 0.857 0.429 O 1.301 Z: 12 2.280 1.826 0.330 0.106 0.364 0.182 CB 1.284 Z: 8 8.865 1.776 0.944 0.458 0.857 0.714 N 1.182 Z: 7 6.975 1.741 0.435 0.594 0.833 0.333 O 1.250 Z: 6 3.597 1.392 0.135 0.477 1.000 0.600 CB 1.042 Z: 6 2.998 1.648 0.095 0.308 1.000 0.200 N 0.919 Z: 8 4.872 1.621 0.198 0.409 0.857 0.429 N 1.217 Z: 7 5.363 1.719 0.303 0.462 0.833 0.500 CB 1.220 Z: 11 7.129 1.750 0.451 0.418 0.800 0.600 N 1.209 10 residues pruned to eliminate duplicates Z: 11 8.361 1.682 0.351 0.586 0.800 0.500 CB 1.339 Z: 6 10.302 1.983 0.737 0.620 1.000 0.600 CB 1.194 Z: 6 2.099 1.818 0.527 0.183 0.600 0.200 N 0.826 Z: 18 8.619 1.879 0.354 0.298 0.706 0.412 CB 1.460 13 residues pruned to eliminate duplicates Z: 9 2.647 1.589 0.062 0.193 0.750 0.250 O 1.067 Z: 7 3.589 1.681 0.473 0.308 0.500 0.000 O 1.465 Z: 8 4.828 1.722 0.613 0.477 0.571 0.429 CB 1.177 Z: 8 4.973 1.591 0.782 0.338 0.714 0.571 CB 1.108 Z: 9 5.856 1.655 0.457 0.448 0.875 0.500 CB 1.035 Z: 13 2.532 1.494 0.394 0.122 0.583 0.417 CB 0.968 Z: 8 4.257 1.578 0.553 0.496 0.857 0.571 CB 0.769 Z: 7 3.628 1.624 0.158 0.211 0.833 0.500 O 1.329 Z: 6 5.970 1.613 0.221 0.403 1.000 0.400 N 1.501 Z: 17 2.908 1.539 0.079 0.169 0.562 0.438 CB 1.164 Z: 6 2.157 1.099 0.439 0.635 0.800 0.800 O 0.672 Z: 7 3.408 1.551 0.119 0.594 0.833 0.667 CB 0.879 9 1.995 1.617 0.296 0.062 0.500 0.125 CB 1.197 ? Z: 14 5.104 1.593 0.333 0.353 0.692 0.385 N 1.129 9 residues pruned to eliminate duplicates Z: 6 4.104 1.612 1.412 0.533 0.800 0.400 CB 0.571 Z: 12 6.041 1.798 0.401 0.334 0.636 0.182 CB 1.364 Z: 11 3.320 1.529 0.338 0.225 0.500 0.200 CB 1.415 Z: 7 3.970 1.564 0.134 0.620 0.667 0.333 CB 1.224 Z: 9 3.945 1.623 0.144 0.213 0.750 0.250 O 1.404 Z: 11 3.079 1.658 0.300 0.051 0.600 0.600 CB 1.367 Z: 6 2.925 1.534 0.686 0.281 0.600 0.400 N 1.079 Z: 9 11.636 1.616 0.950 0.645 0.875 0.625 CB 1.304 6 1.756 1.166 0.630 0.358 0.600 0.400 CB 0.802 ? Z: 6 2.241 1.315 0.610 0.295 0.600 0.400 CB 0.993 Z: 12 3.556 1.636 0.070 0.208 0.727 0.364 CB 1.190 Z: 9 2.789 1.359 0.511 0.191 0.750 0.250 CB 0.927 Z: 6 5.067 1.779 0.444 0.416 0.800 0.200 CB 1.203 5 residues pruned to eliminate duplicates Z: 11 7.401 1.822 0.711 0.446 0.600 0.200 N 1.323 11 residues pruned to eliminate duplicates Z: 7 3.517 1.650 0.518 0.303 0.667 0.667 CB 1.070 7 1.655 1.357 0.236 0.293 0.667 0.333 CB 0.762 ? 6 1.325 1.704 -0.296 0.135 0.600 0.200 CB 1.296 ? Using tripeptides from previous cycle as seeds Z: 7 3.442 1.601 0.145 0.467 0.667 0.333 CB 1.190 6 1.545 1.259 0.336 0.439 0.600 0.600 CB 0.730 ? Z: 6 4.716 1.421 0.285 0.513 1.000 0.600 CB 1.140 Z: 6 2.737 1.501 0.856 0.277 0.400 0.200 N 1.413 6 residues pruned to eliminate duplicates Z: 11 4.064 2.025 0.336 0.064 0.600 0.400 CB 1.405 6 residues pruned to eliminate duplicates Z: 7 3.725 1.746 0.399 0.291 0.667 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 12 3.131 1.718 0.096 0.149 0.545 0.273 CB 1.417 10 residues pruned to eliminate duplicates Z: 6 5.723 1.717 0.479 0.520 0.800 0.400 CB 1.235 Z: 8 5.933 1.629 0.416 0.555 0.857 0.714 CB 1.076 6 residues pruned to eliminate duplicates Z: 6 3.989 1.472 1.128 0.640 0.800 0.600 CB 0.625 6 residues pruned to eliminate duplicates Z: 6 4.919 1.912 0.378 0.383 0.600 0.600 CA 1.576 Z: 8 4.708 1.575 0.606 0.463 0.571 0.429 O 1.278 8 residues pruned to eliminate duplicates Z: 6 3.106 1.588 0.626 0.455 0.400 0.400 N 1.408 6 residues pruned to eliminate duplicates Z: 8 5.606 1.841 0.050 0.548 0.714 0.143 CB 1.463 Z: 6 9.520 1.985 0.544 0.679 0.800 0.400 O 1.473 Z: 6 8.473 2.115 0.364 0.537 0.800 0.600 CB 1.583 6 residues pruned to eliminate duplicates Z: 6 15.703 2.164 0.672 0.661 1.000 0.600 N 1.671 6 residues pruned to eliminate duplicates Z: 6 13.583 2.091 0.957 0.595 1.000 0.400 CB 1.355 6 residues pruned to eliminate duplicates Z: 7 7.223 2.052 0.290 0.349 1.000 0.167 CB 1.313 6 residues pruned to eliminate duplicates Z: 9 7.255 1.849 0.505 0.368 0.750 0.250 CB 1.416 10 residues pruned to eliminate duplicates Z: 8 4.066 1.791 0.212 0.258 0.857 0.143 CB 1.089 Z: 7 2.161 1.438 0.384 0.302 0.500 0.500 N 1.105 Z: 9 11.021 1.957 0.540 0.728 0.750 0.500 CB 1.404 6 residues pruned to eliminate duplicates Z: 9 20.391 1.960 0.734 0.844 1.000 0.750 CB 1.578 8 residues pruned to eliminate duplicates Z: 8 14.213 2.130 0.346 0.769 0.857 0.714 CB 1.722 8 residues pruned to eliminate duplicates Z: 9 10.670 1.971 0.751 0.525 0.750 0.375 CB 1.421 9 residues pruned to eliminate duplicates Z: 8 10.868 2.064 0.729 0.392 0.857 0.286 CB 1.506 Z: 7 8.772 1.801 0.850 0.777 0.667 0.667 CB 1.262 15 residues pruned to eliminate duplicates Z: 6 11.430 2.150 0.508 0.630 1.000 0.400 N 1.394 6 residues pruned to eliminate duplicates Z: 6 8.787 1.964 0.355 0.499 1.000 0.400 O 1.478 Z: 7 20.132 2.202 0.606 0.722 1.000 0.500 CB 1.901 6 residues pruned to eliminate duplicates Z: 6 17.003 2.303 0.374 0.691 1.000 0.800 O 2.017 6 residues pruned to eliminate duplicates Z: 11 5.810 1.656 0.161 0.522 0.700 0.300 CB 1.336 16 residues pruned to eliminate duplicates Z: 7 9.127 1.818 0.795 0.692 0.833 0.500 N 1.150 8 residues pruned to eliminate duplicates Z: 8 12.041 1.803 0.525 0.733 1.000 0.571 CB 1.343 7 residues pruned to eliminate duplicates Z: 7 5.522 1.792 0.439 0.623 0.667 0.333 O 1.168 7 residues pruned to eliminate duplicates Z: 8 11.878 1.780 0.663 0.747 0.857 0.857 CB 1.418 9 residues pruned to eliminate duplicates Z: 9 13.891 1.751 0.842 0.697 0.875 0.750 CB 1.454 9 residues pruned to eliminate duplicates Z: 9 4.616 1.805 0.797 0.293 0.500 0.125 CB 1.269 7 residues pruned to eliminate duplicates Z: 7 3.618 1.723 0.301 0.425 0.833 0.167 CB 0.854 7 residues pruned to eliminate duplicates Z: 7 6.683 1.902 0.362 0.419 0.833 0.333 CB 1.375 7 residues pruned to eliminate duplicates Z: 6 7.854 1.934 0.527 0.693 0.600 0.400 N 1.662 8 residues pruned to eliminate duplicates Z: 7 8.226 1.924 0.215 0.535 0.833 0.333 CB 1.667 14 residues pruned to eliminate duplicates Z: 11 13.341 2.082 0.474 0.742 0.800 0.500 CB 1.382 20 residues pruned to eliminate duplicates Z: 7 16.030 2.337 0.527 0.727 0.833 0.333 CB 1.793 7 residues pruned to eliminate duplicates Z: 12 16.783 2.264 0.411 0.556 0.909 0.182 CB 1.650 13 residues pruned to eliminate duplicates Z: 10 11.962 1.774 0.438 0.762 0.889 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 15 11.386 2.001 0.658 0.537 0.643 0.286 CB 1.376 14 residues pruned to eliminate duplicates Z: 9 8.583 2.041 0.613 0.623 0.750 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 8 4.797 2.207 0.276 0.267 0.571 0.286 CB 1.469 8 residues pruned to eliminate duplicates Z: 9 6.940 2.082 0.188 0.296 0.750 0.250 CB 1.660 9 residues pruned to eliminate duplicates Z: 11 6.991 2.195 0.397 0.303 0.600 0.300 CB 1.496 11 residues pruned to eliminate duplicates Z: 9 9.719 2.137 0.752 0.311 0.625 0.125 CB 1.810 9 residues pruned to eliminate duplicates Z: 6 3.992 1.784 0.329 0.324 0.600 0.400 N 1.521 6 1.986 1.483 0.389 0.128 0.600 0.400 O 1.144 ? Z: 6 2.938 1.525 0.272 0.308 0.800 0.000 CB 1.048 Z: 12 10.881 1.556 0.478 0.825 0.818 0.364 O 1.317 Z: 12 10.577 1.652 0.411 0.555 0.909 0.545 N 1.427 11 residues pruned to eliminate duplicates Z: 25 8.486 1.632 0.357 0.203 0.792 0.208 CB 1.405 12 residues pruned to eliminate duplicates Z: 10 7.662 1.512 0.429 0.749 0.889 0.444 CB 1.065 10 residues pruned to eliminate duplicates Z: 7 4.241 1.575 0.025 0.340 1.000 0.167 CB 1.277 7 residues pruned to eliminate duplicates Z: 19 7.096 1.772 0.261 0.286 0.778 0.278 CB 1.225 10 residues pruned to eliminate duplicates Z: 6 5.795 1.842 0.575 0.835 1.000 0.600 CB 0.669 6 residues pruned to eliminate duplicates Z: 7 4.132 1.869 -0.133 0.466 0.833 0.333 CB 1.293 7 residues pruned to eliminate duplicates Z: 6 4.148 1.796 0.362 0.627 0.600 0.400 CB 1.122 6 residues pruned to eliminate duplicates Z: 7 3.664 1.764 0.391 0.448 0.500 0.333 CB 1.287 7 residues pruned to eliminate duplicates Z: 14 6.225 1.765 0.276 0.335 0.692 0.231 CB 1.327 14 residues pruned to eliminate duplicates Z: 20 6.044 1.649 0.311 0.220 0.684 0.263 CB 1.301 38 residues pruned to eliminate duplicates Z: 10 6.398 1.560 0.591 0.520 0.778 0.222 CB 1.083 Z: 6 3.885 1.492 0.304 0.353 0.800 0.400 O 1.309 6 residues pruned to eliminate duplicates Z: 8 3.480 1.798 0.601 0.192 0.571 0.143 CB 1.155 175 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 8 D: 8 E: 6 F: 6 G: 7 H: 9 I: 7 J: 6 K: 8 L: 7 M: 8 N: 10 O: 7 P: 8 Q: 7 R: 11 S: 10 T: 27 CC for partial structure against native data = 12.37 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.681, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.661, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2034 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 489 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.882 1.875 0.543 0.770 1.000 0.571 O 1.633 B: 6 3.753 2.057 0.319 0.282 0.600 0.600 CB 1.319 C: 6 17.330 2.050 0.942 0.675 1.000 0.600 O 1.658 D: 9 3.680 1.971 -0.231 0.299 0.750 0.375 CB 1.432 E: 7 4.897 1.834 -0.043 0.537 0.833 0.667 O 1.318 F: 7 2.283 1.846 -0.016 0.192 0.667 0.333 CB 1.112 G: 10 5.414 1.699 0.414 0.568 0.667 0.556 CB 1.055 H: 10 4.917 1.703 0.376 0.230 0.667 0.222 CB 1.437 I: 7 3.236 1.664 0.385 0.280 0.500 0.333 CB 1.471 J: 6 2.195 1.875 0.166 0.291 0.600 0.400 CB 0.947 K: 7 4.525 1.746 0.331 0.418 1.000 0.667 CB 0.866 L: 8 4.506 1.869 0.358 0.216 0.571 0.286 CB 1.641 M: 6 2.064 1.312 0.592 0.298 0.800 0.400 CB 0.692 N: 7 3.190 1.575 0.313 0.332 0.833 0.667 CB 0.909 O: 6 6.218 1.666 0.340 0.733 0.800 0.600 O 1.263 P: 11 6.423 1.495 0.888 0.554 0.700 0.500 CB 0.975 Q: 10 7.392 1.590 0.504 0.390 1.000 0.444 CB 1.158 R: 8 3.522 1.464 0.565 0.582 0.571 0.143 N 0.940 S: 6 5.339 1.944 0.262 0.420 0.600 0.400 CB 1.763 T: 8 3.567 1.838 0.486 0.350 0.571 0.429 CB 1.017 U: 6 4.254 1.905 0.150 0.503 0.800 0.800 CB 1.083 V: 6 3.037 1.841 0.769 0.300 0.600 0.600 CB 0.869 W: 7 3.613 1.516 0.740 0.338 0.667 0.333 O 1.001 X: 8 8.513 1.665 0.711 0.418 1.000 0.429 CB 1.230 10 residues pruned to eliminate duplicates Y: 6 3.149 1.721 -0.032 0.403 0.800 0.000 CB 1.170 Z: 7 5.432 1.754 -0.164 0.564 1.000 0.667 O 1.422 Z: 7 2.399 1.684 0.568 0.324 0.500 0.333 CB 0.900 7 residues pruned to eliminate duplicates 6 1.467 1.651 0.695 0.274 0.600 0.400 CB 0.505 ? Z: 6 15.073 1.932 0.747 0.718 1.000 0.800 N 1.640 Z: 12 3.641 1.615 0.466 0.134 0.545 0.182 O 1.342 Z: 11 7.062 1.855 0.313 0.269 0.700 0.100 O 1.702 Z: 7 6.803 1.702 0.567 0.348 1.000 0.333 N 1.228 6 residues pruned to eliminate duplicates Z: 11 3.955 1.616 0.451 0.228 0.600 0.400 CB 1.221 Z: 6 3.882 1.573 0.081 0.454 0.800 0.400 CB 1.338 Z: 7 4.209 1.589 0.184 0.367 0.833 0.500 N 1.264 Z: 11 7.665 1.673 0.311 0.370 0.900 0.300 O 1.412 11 residues pruned to eliminate duplicates Z: 9 10.537 1.705 0.726 0.634 0.875 0.625 CB 1.276 Z: 6 2.478 1.854 0.488 0.270 0.400 0.400 CB 1.304 Z: 11 4.017 1.591 0.291 0.198 0.700 0.500 CB 1.265 11 residues pruned to eliminate duplicates Z: 9 3.982 1.264 0.599 0.301 0.875 0.375 N 0.993 Z: 12 5.440 1.594 0.540 0.186 0.727 0.364 CB 1.340 Z: 6 3.555 1.404 -0.015 0.795 0.800 0.400 O 1.110 Z: 8 4.913 1.994 0.817 0.186 0.571 0.429 N 1.307 Z: 8 4.758 1.812 0.059 0.293 0.857 0.714 O 1.379 Z: 9 4.777 1.499 0.501 0.315 0.750 0.625 CB 1.228 Z: 9 2.509 1.859 0.007 0.204 0.625 0.250 CB 1.077 Z: 8 3.855 1.756 0.154 0.272 0.714 0.286 CB 1.304 Z: 17 4.299 1.621 0.197 0.243 0.625 0.438 CB 1.192 9 residues pruned to eliminate duplicates Z: 15 4.995 1.684 0.492 0.249 0.714 0.429 CB 0.993 Z: 8 5.985 1.642 0.152 0.353 1.000 0.571 N 1.400 Z: 10 5.094 1.820 0.187 0.380 0.667 0.444 CB 1.341 Z: 7 3.685 1.552 0.086 0.458 1.000 0.667 CB 0.932 Z: 7 3.555 1.877 -0.232 0.815 1.000 1.000 CB 0.766 Z: 9 2.802 1.562 0.191 0.278 0.625 0.500 CB 1.095 Z: 10 4.235 1.558 0.310 0.236 0.778 0.444 CB 1.208 6 1.999 1.127 0.507 0.537 0.800 0.600 CB 0.635 ? Z: 7 3.788 1.317 0.627 0.724 0.833 0.333 N 0.708 Z: 7 3.609 1.681 0.186 0.295 0.667 0.667 CB 1.395 Z: 6 4.300 1.660 0.396 0.343 0.800 0.400 CB 1.230 Z: 9 2.020 1.986 0.117 0.069 0.375 0.375 CB 1.508 Z: 6 3.631 1.260 0.489 0.536 0.800 0.400 CB 1.044 Z: 10 6.166 1.868 0.360 0.236 0.778 0.444 O 1.414 Z: 7 3.909 1.504 0.468 0.373 0.833 0.500 CB 0.993 Z: 8 5.586 1.700 0.272 0.660 0.857 0.714 CB 0.982 Z: 6 2.401 1.822 -0.049 0.293 0.800 0.600 CB 0.978 Z: 8 6.454 1.860 0.066 0.465 0.857 0.714 CB 1.488 7 1.414 1.431 0.004 0.200 0.667 0.167 O 0.861 ? Z: 7 5.219 1.767 0.461 0.832 0.667 0.500 CB 0.929 Z: 6 2.664 1.574 -0.213 0.279 1.000 0.400 O 1.233 Z: 8 4.384 1.751 0.511 0.281 0.571 0.429 N 1.402 8 residues pruned to eliminate duplicates Z: 7 2.779 1.739 0.008 0.258 0.667 0.500 CB 1.280 Z: 17 5.255 1.635 0.478 0.201 0.688 0.312 CB 1.128 Z: 7 2.607 1.475 0.518 0.211 0.500 0.333 N 1.337 Z: 7 4.570 2.040 0.017 0.362 0.833 0.167 CB 1.252 6 residues pruned to eliminate duplicates Z: 9 3.375 1.415 0.546 0.423 0.625 0.375 CB 0.945 Z: 6 6.038 1.720 0.242 0.521 1.000 0.600 CB 1.239 Z: 6 7.601 1.895 0.205 0.829 1.000 0.800 CB 1.120 5 residues pruned to eliminate duplicates Z: 6 3.700 1.354 0.655 0.468 0.800 0.600 O 0.954 Z: 8 2.569 1.558 0.456 0.094 0.571 0.286 O 1.262 Z: 8 3.437 1.372 0.415 0.454 0.714 0.286 O 0.982 6 1.989 1.668 -0.064 0.299 1.000 0.600 CB 0.713 ? Z: 8 6.143 1.997 0.490 0.344 0.714 0.429 CB 1.294 Z: 6 3.058 1.406 0.293 0.345 0.800 0.400 CB 1.113 Z: 6 3.349 1.525 0.320 0.390 1.000 0.400 CB 0.836 Z: 7 2.129 1.626 0.088 0.431 0.833 0.500 CB 0.633 Z: 6 2.331 1.309 0.447 0.292 0.600 0.400 O 1.159 Z: 10 3.701 1.317 0.124 0.293 1.000 0.111 N 1.050 Z: 6 3.366 1.186 0.635 0.340 1.000 0.600 N 0.924 6 1.857 1.473 -0.042 0.442 0.600 0.400 CB 1.041 ? Z: 6 2.466 1.487 0.522 0.210 0.600 0.200 CB 1.144 Z: 6 3.233 1.256 0.389 0.445 1.000 0.600 CB 0.878 Using tripeptides from previous cycle as seeds Z: 7 5.400 1.834 -0.081 0.507 0.833 0.333 CB 1.558 7 residues pruned to eliminate duplicates Z: 6 4.508 1.898 0.161 0.681 0.800 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 6 2.023 1.870 0.358 0.107 0.400 0.400 N 1.467 Z: 6 3.737 1.896 0.333 0.486 0.600 0.200 CB 1.117 4 residues pruned to eliminate duplicates Z: 8 3.162 1.829 0.765 0.154 0.429 0.143 CB 1.320 8 residues pruned to eliminate duplicates Z: 11 6.127 1.613 0.751 0.307 0.700 0.200 CB 1.214 16 residues pruned to eliminate duplicates Z: 7 3.185 1.525 0.249 0.255 0.667 0.167 CA 1.356 Z: 7 3.053 1.451 0.332 0.465 0.500 0.167 O 1.337 6 residues pruned to eliminate duplicates Z: 6 3.573 1.484 0.226 0.386 1.000 0.400 O 0.991 Z: 7 2.668 1.749 -0.251 0.425 0.667 0.167 CB 1.348 12 residues pruned to eliminate duplicates Z: 9 4.837 1.684 0.058 0.255 1.000 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 7 6.103 1.712 0.146 0.450 1.000 0.500 O 1.337 8 residues pruned to eliminate duplicates Z: 6 2.329 1.760 -0.229 0.552 0.800 0.600 CB 0.913 Z: 7 9.556 1.813 0.928 0.707 1.000 1.000 CB 0.924 Z: 7 9.564 1.827 0.743 0.598 0.833 0.333 CB 1.340 7 residues pruned to eliminate duplicates Z: 8 4.038 1.698 1.232 0.207 0.571 0.143 N 0.997 8 residues pruned to eliminate duplicates 7 1.542 1.770 0.365 0.138 0.333 0.000 N 1.226 ? Z: 6 2.630 1.964 0.424 0.182 0.400 0.200 CB 1.541 Z: 9 7.890 1.806 0.595 0.488 0.875 0.375 CB 1.121 Z: 9 5.756 1.672 0.401 0.458 1.000 0.500 CB 0.906 9 residues pruned to eliminate duplicates Z: 8 5.287 1.665 0.416 0.420 0.714 0.286 CB 1.289 Z: 6 5.762 1.478 0.555 0.755 1.000 0.600 CB 0.894 6 residues pruned to eliminate duplicates Z: 6 3.375 1.461 0.230 0.360 0.800 0.400 CA 1.220 Z: 11 5.364 1.399 0.445 0.534 0.800 0.500 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 3.688 1.456 0.783 0.408 0.800 0.600 O 0.875 6 residues pruned to eliminate duplicates Z: 6 4.778 1.373 0.585 0.452 0.800 0.600 N 1.290 6 residues pruned to eliminate duplicates Z: 8 6.452 1.871 0.224 0.522 0.714 0.000 CB 1.458 Z: 6 6.939 1.465 0.642 0.567 1.000 0.000 O 1.209 7 residues pruned to eliminate duplicates Z: 6 5.937 1.772 0.586 0.556 0.800 0.600 CB 1.118 Z: 6 11.097 1.855 0.883 0.733 1.000 0.600 CB 1.153 5 residues pruned to eliminate duplicates Z: 8 7.742 1.866 0.328 0.488 0.857 0.286 CB 1.395 7 residues pruned to eliminate duplicates Z: 9 3.696 1.956 0.218 0.143 0.625 0.125 CB 1.364 Z: 8 2.590 1.639 0.077 0.321 0.714 0.143 CB 0.945 7 residues pruned to eliminate duplicates Z: 11 12.428 1.719 0.763 0.743 0.700 0.600 O 1.490 Z: 8 14.850 1.912 0.520 0.684 1.000 0.714 O 1.631 14 residues pruned to eliminate duplicates Z: 11 10.083 1.672 0.345 0.734 0.900 0.600 O 1.277 11 residues pruned to eliminate duplicates Z: 8 6.038 1.801 0.565 0.464 0.571 0.286 N 1.469 8 residues pruned to eliminate duplicates Z: 9 10.883 1.776 0.384 0.593 1.000 0.125 O 1.432 9 residues pruned to eliminate duplicates Z: 10 11.865 1.792 0.740 0.523 0.889 0.444 N 1.395 19 residues pruned to eliminate duplicates Z: 7 22.787 2.472 0.647 0.747 1.000 0.667 CB 1.832 Z: 7 12.457 2.605 0.619 0.534 0.667 0.333 CB 1.749 7 residues pruned to eliminate duplicates Z: 10 13.228 2.144 0.701 0.356 0.778 0.444 CB 1.815 10 residues pruned to eliminate duplicates Z: 8 10.402 1.982 0.202 0.767 1.000 0.286 CB 1.303 10 residues pruned to eliminate duplicates Z: 10 7.063 1.723 0.478 0.626 0.778 0.556 CB 1.056 10 residues pruned to eliminate duplicates Z: 8 11.871 1.881 0.690 0.757 1.000 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 7 13.139 1.856 0.708 0.882 1.000 1.000 CB 1.225 7 residues pruned to eliminate duplicates Z: 9 11.485 1.767 0.742 0.679 1.000 0.750 CB 1.119 8 residues pruned to eliminate duplicates Z: 10 10.207 1.739 0.676 0.656 1.000 0.556 CB 1.010 9 residues pruned to eliminate duplicates Z: 6 5.361 1.724 0.363 0.519 0.800 0.600 CB 1.252 Z: 6 4.443 1.979 0.164 0.473 0.600 0.400 CB 1.478 6 residues pruned to eliminate duplicates Z: 8 6.062 1.644 0.318 0.438 0.857 0.429 O 1.316 Z: 6 10.053 1.880 0.216 0.753 1.000 0.600 CA 1.569 13 residues pruned to eliminate duplicates Z: 7 7.222 1.767 0.460 0.584 0.667 0.333 CA 1.582 6 residues pruned to eliminate duplicates Z: 11 7.233 1.878 0.301 0.460 0.800 0.300 CB 1.219 Z: 7 12.499 1.986 1.085 0.743 0.667 0.500 N 1.488 9 residues pruned to eliminate duplicates Z: 9 12.201 1.985 0.532 0.689 0.750 0.375 CB 1.591 9 residues pruned to eliminate duplicates Z: 12 6.240 2.003 0.457 0.545 0.545 0.364 CB 1.131 11 residues pruned to eliminate duplicates Z: 9 7.837 2.063 0.340 0.565 0.625 0.500 CB 1.505 9 residues pruned to eliminate duplicates Z: 9 9.473 2.184 0.593 0.556 0.625 0.375 CB 1.459 16 residues pruned to eliminate duplicates Z: 9 11.816 2.142 0.571 0.566 0.750 0.625 CB 1.553 9 residues pruned to eliminate duplicates Z: 8 8.838 1.934 0.434 0.697 0.857 0.286 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 7.435 1.417 0.404 0.674 1.000 0.375 CB 1.125 6 residues pruned to eliminate duplicates Z: 7 7.460 1.339 0.727 0.715 1.000 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 8 5.848 1.416 0.407 0.646 0.857 0.286 CB 1.130 8 residues pruned to eliminate duplicates Z: 11 7.221 1.829 0.320 0.272 0.800 0.200 CB 1.530 14 residues pruned to eliminate duplicates Z: 6 3.838 1.554 0.489 0.305 0.800 0.200 O 1.152 6 residues pruned to eliminate duplicates Z: 6 4.847 1.867 0.241 0.254 1.000 0.000 O 1.241 8 residues pruned to eliminate duplicates Z: 7 3.562 1.541 0.397 0.385 0.667 0.167 O 1.145 Z: 10 3.620 1.850 0.358 0.082 0.556 0.222 CB 1.486 8 residues pruned to eliminate duplicates Z: 7 7.138 1.756 0.332 0.439 0.833 0.167 CB 1.593 8 residues pruned to eliminate duplicates Z: 8 4.841 1.841 0.241 0.289 0.714 0.143 CB 1.420 8 residues pruned to eliminate duplicates Z: 14 6.915 1.763 0.337 0.213 0.769 0.231 CB 1.483 14 residues pruned to eliminate duplicates Z: 6 2.096 1.468 0.115 0.442 0.600 0.200 CB 1.013 6 1.753 1.195 0.301 0.241 1.000 0.200 CB 0.680 ? Z: 7 2.917 1.145 1.028 0.488 0.667 0.167 CB 0.779 172 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 17 D: 6 E: 6 F: 6 G: 9 H: 8 I: 7 J: 11 K: 7 L: 8 M: 13 N: 7 O: 10 P: 8 Q: 9 R: 21 CC for partial structure against native data = 11.79 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.611, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.714, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.702, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.687, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.676, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.661, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.656, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.653, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2004 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 521 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 2.910 1.873 0.456 0.103 0.429 0.143 CB 1.559 B: 6 3.591 2.204 0.460 0.337 0.400 0.400 CB 1.491 C: 12 7.219 1.651 0.990 0.256 0.727 0.364 CB 1.204 D: 7 6.767 1.944 0.614 0.644 0.833 0.500 CB 0.924 E: 6 3.653 1.604 0.187 0.291 0.800 0.400 N 1.357 F: 10 4.947 1.562 0.073 0.301 1.000 0.444 CB 1.228 G: 6 5.285 2.046 0.150 0.256 0.800 0.800 N 1.660 H: 7 7.785 1.686 0.769 0.581 0.833 0.667 CB 1.183 I: 6 3.599 1.703 0.333 0.437 0.600 0.000 CB 1.261 8 residues pruned to eliminate duplicates J: 12 4.714 1.681 0.461 0.213 0.727 0.273 CB 1.117 K: 9 5.315 1.898 -0.002 0.425 0.750 0.750 CB 1.430 L: 7 8.800 1.958 0.443 0.524 0.833 0.667 CB 1.490 M: 8 4.329 1.909 0.566 0.335 0.571 0.429 CB 1.148 8 residues pruned to eliminate duplicates N: 6 2.321 1.706 -0.087 0.290 0.600 0.600 CB 1.405 O: 8 3.546 1.803 0.264 0.296 0.857 0.571 CB 0.861 P: 6 8.805 2.123 0.283 0.647 0.800 0.600 CB 1.575 Q: 7 6.845 1.966 0.279 0.567 0.833 0.667 CB 1.250 R: 8 5.441 1.709 0.238 0.549 0.714 0.429 CB 1.297 S: 6 6.154 2.174 0.318 0.318 0.800 0.600 N 1.467 T: 6 3.969 1.701 0.236 0.378 1.000 0.600 CB 0.961 U: 6 2.917 1.877 -0.413 0.378 0.800 0.400 CB 1.686 V: 9 5.430 1.688 0.348 0.409 0.750 0.625 CB 1.238 W: 10 3.157 1.414 0.153 0.317 0.667 0.333 N 1.185 X: 8 4.471 1.745 0.234 0.216 0.714 0.429 CB 1.535 Y: 11 4.401 1.667 0.008 0.381 0.700 0.300 CB 1.342 Z: 12 7.209 1.831 0.682 0.267 0.545 0.545 N 1.687 Z: 8 11.524 2.020 0.364 0.709 0.857 0.857 N 1.526 Z: 11 8.088 1.686 0.284 0.561 1.000 0.300 CB 1.114 11 residues pruned to eliminate duplicates Z: 9 5.783 1.836 0.507 0.548 0.500 0.500 CB 1.410 Z: 6 2.168 1.379 0.237 0.370 0.800 0.400 O 0.817 Z: 7 4.623 1.671 0.458 0.314 0.667 0.500 O 1.428 Z: 7 6.643 1.851 0.331 0.387 0.833 0.667 CB 1.489 Z: 6 2.682 1.600 0.694 0.257 0.600 0.200 O 0.974 Z: 6 4.027 1.346 0.877 0.280 0.800 0.400 O 1.142 Z: 6 4.548 1.636 0.709 0.427 0.600 0.600 CB 1.308 7 1.813 1.305 0.166 0.319 0.667 0.333 CB 0.891 ? Z: 6 4.223 2.039 0.572 0.296 0.600 0.400 N 1.234 Z: 8 18.755 2.133 0.444 0.851 1.000 0.857 N 1.705 7 residues pruned to eliminate duplicates Z: 7 3.448 1.562 0.220 0.328 0.667 0.500 CB 1.340 Z: 6 5.846 2.094 1.018 0.304 0.600 0.400 N 1.282 Z: 6 7.435 1.747 0.725 0.432 0.800 0.400 CB 1.479 Z: 8 5.005 1.700 -0.157 0.621 1.000 0.714 CB 1.177 8 residues pruned to eliminate duplicates Z: 6 3.093 1.491 0.770 0.131 0.600 0.200 O 1.383 Z: 7 5.451 1.660 -0.028 0.604 1.000 0.500 N 1.249 Z: 8 4.386 1.974 -0.143 0.380 0.857 0.429 CB 1.299 Z: 7 5.163 1.823 0.288 0.313 0.667 0.500 O 1.656 Z: 7 4.363 1.454 0.352 0.707 0.667 0.667 CB 1.126 Z: 6 5.201 1.980 0.655 0.327 0.600 0.400 CB 1.430 Z: 9 3.162 1.361 0.354 0.283 0.750 0.375 O 1.034 Z: 6 5.727 1.576 0.166 0.729 1.000 0.800 CB 1.133 Z: 6 4.789 1.373 0.402 0.592 0.800 0.800 O 1.274 Z: 7 4.379 1.603 0.652 0.378 0.667 0.667 CB 1.154 Z: 6 5.135 1.695 0.531 0.526 0.800 0.600 O 1.078 Z: 6 5.517 1.604 0.294 0.668 0.800 0.200 N 1.272 Z: 11 5.085 1.771 0.199 0.297 0.700 0.400 CB 1.357 Z: 6 9.161 1.516 0.517 0.853 1.000 0.600 O 1.316 Z: 7 2.190 1.371 0.146 0.241 0.833 0.500 O 0.921 Z: 6 2.416 1.948 0.657 0.100 0.400 0.000 N 1.395 Z: 6 5.000 1.710 0.743 0.440 0.800 0.400 N 0.998 Z: 9 9.890 1.908 0.512 0.708 0.750 0.625 CB 1.338 9 residues pruned to eliminate duplicates 6 1.760 1.218 0.469 0.298 0.600 0.400 CB 0.919 ? Z: 8 5.177 1.712 0.578 0.334 0.571 0.143 N 1.520 Z: 6 2.550 1.552 0.247 0.284 0.600 0.400 N 1.253 Z: 6 12.367 1.775 0.620 0.797 1.000 0.800 CB 1.483 Z: 9 3.445 2.035 0.134 0.166 0.625 0.250 CB 1.268 Z: 7 2.768 1.352 0.444 0.406 1.000 0.667 CB 0.639 Z: 6 5.290 1.627 0.506 0.679 0.600 0.600 CB 1.365 Z: 6 4.811 1.605 0.602 0.803 0.800 0.800 CB 0.803 Z: 6 2.768 1.446 0.538 0.294 0.600 0.400 O 1.167 Z: 7 2.628 1.333 0.134 0.397 0.667 0.167 O 1.188 Z: 7 5.316 1.581 0.677 0.288 0.833 0.333 CB 1.247 Z: 10 3.897 1.787 0.064 0.244 0.778 0.333 CB 1.181 Z: 11 8.506 1.765 0.041 0.775 0.900 0.600 O 1.275 6 1.645 1.739 0.044 0.100 0.600 0.400 CB 1.125 ? Z: 6 3.683 1.636 0.514 0.327 0.600 0.200 N 1.340 Z: 9 2.920 1.601 0.576 0.156 0.500 0.250 CB 1.248 Z: 8 3.220 1.660 0.142 0.414 0.857 0.571 CB 0.820 Z: 7 4.581 1.921 0.173 0.790 0.833 0.833 CB 0.772 Z: 8 3.013 1.340 0.424 0.384 0.571 0.571 N 1.180 Z: 7 3.939 1.074 0.805 0.743 0.833 0.667 O 0.801 Z: 6 2.441 1.783 -0.159 0.229 0.800 0.600 CB 1.249 Z: 6 17.055 2.287 1.309 0.656 0.800 0.800 O 1.562 Z: 8 3.292 1.279 0.281 0.445 0.714 0.429 CB 1.124 Z: 8 4.726 1.995 0.083 0.266 0.714 0.429 CB 1.512 Z: 6 3.869 1.530 0.269 0.352 0.800 0.400 N 1.307 Z: 6 2.775 1.577 0.167 0.100 0.800 0.200 N 1.405 Z: 10 3.448 1.469 0.229 0.262 0.778 0.556 CB 1.074 Using tripeptides from previous cycle as seeds Z: 7 4.081 1.598 0.526 0.548 0.833 0.500 CB 0.782 Z: 6 3.428 1.622 0.199 0.367 0.800 0.200 CB 1.137 6 residues pruned to eliminate duplicates Z: 7 6.484 1.645 0.662 0.428 0.833 0.500 CB 1.252 Z: 6 5.026 2.057 0.436 0.444 0.600 0.600 CB 1.344 Z: 7 4.800 1.667 0.360 0.245 0.833 0.333 N 1.393 6 residues pruned to eliminate duplicates Z: 6 3.182 1.899 0.391 0.233 0.600 0.200 CB 1.225 7 residues pruned to eliminate duplicates Z: 6 7.050 1.881 0.604 0.432 0.800 0.400 CB 1.401 Z: 6 3.198 1.616 -0.051 0.467 0.800 0.400 O 1.206 6 1.598 1.415 -0.133 0.274 0.800 0.400 O 0.942 ? Z: 6 2.499 1.461 0.036 0.341 0.800 0.200 O 1.098 6 1.365 1.306 0.385 0.388 0.400 0.000 O 0.949 ? Z: 6 2.137 1.558 0.344 0.195 0.600 0.400 CB 1.095 Z: 6 3.570 1.392 0.112 0.700 1.000 0.400 CB 0.860 Z: 6 3.658 1.736 0.083 0.354 0.800 0.400 CB 1.273 6 residues pruned to eliminate duplicates Z: 8 8.716 1.714 0.641 0.666 1.000 0.857 CB 1.004 Z: 7 4.487 1.743 0.589 0.388 0.833 0.333 CB 0.893 7 residues pruned to eliminate duplicates Z: 8 4.335 1.822 0.547 0.263 0.571 0.286 CB 1.332 8 residues pruned to eliminate duplicates Z: 11 3.641 1.523 0.504 0.336 0.500 0.400 O 1.202 Z: 10 2.749 1.393 0.373 0.596 0.778 0.667 O 0.562 10 residues pruned to eliminate duplicates Z: 6 2.199 1.619 0.463 0.234 0.400 0.200 CB 1.413 6 residues pruned to eliminate duplicates Z: 8 5.012 1.651 0.440 0.263 0.714 0.429 O 1.461 Z: 8 4.778 1.703 0.302 0.437 0.714 0.286 CB 1.217 8 residues pruned to eliminate duplicates Z: 7 5.631 1.462 0.713 0.439 0.833 0.500 O 1.173 6 residues pruned to eliminate duplicates Z: 8 5.132 1.471 0.965 0.465 0.571 0.429 O 1.217 8 residues pruned to eliminate duplicates Z: 6 4.909 1.524 0.253 0.433 1.000 0.200 O 1.232 Z: 6 4.917 1.801 0.004 0.753 0.800 0.600 O 1.213 6 residues pruned to eliminate duplicates Z: 9 5.447 1.631 0.631 0.566 0.750 0.500 CB 0.905 6 residues pruned to eliminate duplicates Z: 6 2.997 1.619 0.580 0.413 0.600 0.200 N 0.956 6 residues pruned to eliminate duplicates Z: 7 6.885 1.602 0.444 0.782 0.833 0.833 CB 1.138 6 residues pruned to eliminate duplicates Z: 12 10.038 1.590 0.553 0.731 0.727 0.455 CB 1.370 9 residues pruned to eliminate duplicates Z: 6 5.256 1.516 0.202 0.665 1.000 0.400 CB 1.107 6 residues pruned to eliminate duplicates Z: 8 9.442 1.796 0.451 0.624 0.857 0.571 N 1.421 15 residues pruned to eliminate duplicates Z: 10 10.078 1.642 0.587 0.625 0.778 0.444 O 1.473 10 residues pruned to eliminate duplicates Z: 6 4.953 1.838 0.062 0.636 0.800 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 6 6.323 1.653 0.624 0.323 1.000 0.800 CB 1.279 5 residues pruned to eliminate duplicates Z: 7 4.674 1.631 0.388 0.253 0.833 0.667 N 1.343 7 residues pruned to eliminate duplicates Z: 10 9.154 1.703 0.454 0.495 0.889 0.333 N 1.392 Z: 7 24.853 2.481 0.879 0.750 0.833 0.667 N 2.089 Z: 6 26.776 2.508 1.143 0.717 1.000 0.600 N 1.830 6 residues pruned to eliminate duplicates Z: 7 34.662 2.614 0.841 0.735 1.000 0.333 O 2.380 7 residues pruned to eliminate duplicates Z: 8 13.787 2.286 0.591 0.634 0.857 0.571 CB 1.474 8 residues pruned to eliminate duplicates Z: 10 8.373 1.824 0.419 0.383 0.778 0.444 O 1.571 10 residues pruned to eliminate duplicates Z: 7 12.102 2.010 0.612 0.547 0.833 0.833 O 1.747 19 residues pruned to eliminate duplicates Z: 7 6.649 1.812 0.294 0.745 0.667 0.667 O 1.395 7 residues pruned to eliminate duplicates Z: 9 9.680 1.849 0.761 0.540 0.750 0.625 CB 1.347 8 residues pruned to eliminate duplicates Z: 11 15.356 1.789 0.592 0.837 1.000 0.800 CB 1.276 9 residues pruned to eliminate duplicates Z: 10 11.066 1.797 0.424 0.613 1.000 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 8 7.585 1.797 0.402 0.456 0.857 0.429 CB 1.389 8 residues pruned to eliminate duplicates Z: 10 5.469 1.485 0.643 0.312 0.778 0.444 O 1.184 Z: 7 6.028 1.749 0.509 0.397 0.833 0.333 CB 1.247 Z: 7 6.293 1.777 0.658 0.424 0.667 0.333 CB 1.415 7 residues pruned to eliminate duplicates Z: 6 12.878 1.988 0.675 0.815 0.800 0.400 CB 1.643 Z: 6 5.774 1.901 0.416 0.466 0.600 0.400 O 1.656 6 residues pruned to eliminate duplicates Z: 7 8.573 2.109 0.424 0.518 0.667 0.333 O 1.717 Z: 9 18.046 2.052 0.631 0.860 0.875 0.625 CB 1.602 7 residues pruned to eliminate duplicates Z: 9 11.432 2.156 0.599 0.587 0.625 0.625 CB 1.726 9 residues pruned to eliminate duplicates Z: 8 4.952 2.115 0.239 0.279 0.571 0.286 CB 1.605 Z: 6 7.607 2.163 0.185 0.623 0.800 0.200 CB 1.477 12 residues pruned to eliminate duplicates Z: 9 13.357 2.144 0.541 0.595 0.750 0.625 N 1.740 Z: 7 5.311 1.651 0.258 0.629 0.833 0.333 CB 1.109 Z: 6 4.652 1.744 0.016 0.543 0.800 0.600 O 1.407 6 residues pruned to eliminate duplicates Z: 11 9.921 1.709 0.326 0.466 1.000 0.400 O 1.433 7 residues pruned to eliminate duplicates Z: 8 9.170 1.498 0.491 0.686 1.000 0.571 O 1.309 8 residues pruned to eliminate duplicates Z: 11 4.119 1.529 0.648 0.190 0.600 0.100 CB 1.248 11 residues pruned to eliminate duplicates Z: 7 3.248 1.561 0.515 0.452 0.500 0.167 CB 1.178 7 residues pruned to eliminate duplicates Z: 8 8.435 1.662 0.442 0.447 1.000 0.286 O 1.405 8 residues pruned to eliminate duplicates Z: 7 3.007 1.613 -0.028 0.401 0.833 0.333 N 1.043 6 residues pruned to eliminate duplicates 7 1.869 1.391 0.524 0.280 0.500 0.333 O 0.923 ? Z: 6 2.837 1.431 0.380 0.250 0.800 0.200 O 1.071 Z: 6 5.560 1.557 0.469 0.542 0.800 0.200 O 1.304 6 residues pruned to eliminate duplicates 169 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 6 D: 6 E: 6 F: 6 G: 7 H: 7 I: 8 J: 6 K: 6 L: 6 M: 6 N: 8 O: 6 P: 9 Q: 12 R: 7 S: 11 T: 6 U: 7 V: 6 W: 8 CC for partial structure against native data = 14.32 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.576, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.693, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.667, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.659, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.653, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1976 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 502 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.465 2.026 0.069 0.738 1.000 0.714 CB 1.334 B: 8 10.299 2.229 0.317 0.670 0.714 0.571 CB 1.588 C: 11 12.004 1.842 0.445 0.702 0.800 0.600 N 1.483 D: 6 8.057 2.039 0.870 0.388 0.600 0.400 N 1.773 E: 7 2.601 1.667 0.452 0.553 0.333 0.333 CB 1.250 F: 8 11.722 2.301 -0.070 0.815 0.857 0.714 CB 1.837 8 residues pruned to eliminate duplicates G: 8 11.859 2.161 0.217 0.878 0.857 0.857 CB 1.443 8 residues pruned to eliminate duplicates H: 13 5.527 1.908 0.418 0.213 0.500 0.250 CB 1.655 I: 9 10.264 1.939 0.217 0.769 1.000 0.625 CB 1.212 J: 7 4.478 1.711 0.478 0.334 0.667 0.333 N 1.301 K: 7 3.323 1.711 0.229 0.184 0.667 0.333 CB 1.414 L: 8 8.483 1.884 0.609 0.499 0.714 0.286 N 1.483 3 residues pruned to eliminate duplicates M: 6 2.387 1.386 0.257 0.403 0.600 0.400 O 1.132 N: 7 8.052 1.769 0.952 0.459 0.667 0.500 O 1.489 O: 8 8.144 1.893 -0.049 0.645 1.000 0.714 O 1.493 P: 6 3.593 2.127 -0.141 0.534 0.800 0.400 CB 1.063 Q: 7 5.666 1.380 1.041 0.440 0.833 0.333 CB 1.048 R: 9 3.454 1.724 0.344 0.246 0.625 0.375 O 1.131 S: 7 4.494 1.499 0.610 0.662 0.667 0.500 CB 0.981 T: 6 4.686 1.859 0.224 0.374 0.800 0.600 N 1.318 U: 10 10.118 1.797 0.542 0.426 0.889 0.333 CB 1.478 8 residues pruned to eliminate duplicates V: 7 4.415 1.910 0.009 0.510 0.667 0.500 CB 1.389 W: 11 8.811 1.926 0.081 0.791 1.000 0.800 CB 1.037 X: 6 6.456 1.818 0.311 0.473 0.800 0.800 CB 1.556 Y: 8 10.439 1.864 0.715 0.629 0.714 0.571 O 1.530 Z: 15 6.273 1.795 0.400 0.223 0.714 0.286 CB 1.291 Z: 7 9.024 2.147 0.539 0.632 0.833 0.833 CB 1.183 7 residues pruned to eliminate duplicates Z: 12 8.829 1.808 0.309 0.658 0.909 0.545 CB 1.068 11 residues pruned to eliminate duplicates Z: 7 4.714 1.746 0.748 0.453 0.500 0.167 N 1.323 Z: 6 4.118 2.175 0.039 0.239 0.600 0.200 CB 1.838 Z: 6 5.343 1.545 0.238 0.808 0.800 0.800 CB 1.194 Z: 8 4.123 1.800 0.636 0.296 0.571 0.286 N 1.164 Z: 8 3.834 1.481 0.139 0.749 0.714 0.571 O 0.963 6 residues pruned to eliminate duplicates Z: 6 4.052 1.636 0.268 0.379 0.800 0.600 N 1.242 Z: 6 3.422 1.356 0.714 0.620 0.600 0.600 O 0.979 Z: 8 2.538 1.449 0.134 0.206 0.714 0.429 O 1.158 Z: 12 15.253 1.789 0.417 0.906 1.000 0.727 CB 1.291 11 residues pruned to eliminate duplicates 7 1.739 1.404 -0.030 0.386 1.000 0.667 O 0.588 ? Z: 7 4.589 1.869 0.412 0.430 0.667 0.500 CB 1.145 Z: 6 4.550 1.549 0.355 0.492 0.800 0.400 CB 1.222 Z: 7 2.654 1.544 0.196 0.239 0.833 0.333 CB 0.952 Z: 8 3.190 1.744 -0.016 0.214 0.714 0.286 CB 1.378 Z: 8 3.397 1.537 0.129 0.340 0.714 0.571 CB 1.234 7 1.591 1.556 0.242 0.083 0.667 0.333 CB 0.864 ? Z: 6 3.603 1.138 0.712 0.602 0.800 0.600 N 0.938 6 1.632 1.296 0.573 0.280 0.600 0.400 O 0.765 ? Z: 7 7.143 1.549 0.408 0.780 1.000 0.667 CB 1.044 Z: 7 2.925 1.274 0.303 0.328 0.833 0.333 CB 1.043 Z: 6 6.055 1.828 0.102 0.523 1.000 0.600 CB 1.314 Z: 8 3.761 1.901 0.191 0.183 0.714 0.286 CB 1.286 Z: 11 10.213 1.792 0.261 0.717 0.900 0.600 CB 1.305 11 residues pruned to eliminate duplicates Z: 8 10.268 1.787 0.698 0.497 0.857 0.714 N 1.496 Z: 6 7.223 2.339 0.570 0.377 0.600 0.400 CB 1.672 Z: 7 2.512 1.643 0.043 0.118 0.667 0.167 N 1.453 Z: 6 5.114 1.713 0.382 0.444 0.800 0.400 CB 1.278 Z: 7 2.241 1.725 0.114 0.532 0.833 0.333 CB 0.554 6 1.007 1.257 0.655 0.286 0.400 0.400 O 0.688 ? Z: 6 3.145 1.401 0.250 0.373 0.800 0.600 CB 1.150 6 residues pruned to eliminate duplicates Z: 7 5.910 1.292 0.700 0.468 1.000 0.667 CB 1.135 Z: 6 7.626 1.612 0.768 0.736 0.800 0.800 O 1.209 Z: 6 11.197 1.688 0.630 0.817 1.000 0.600 CB 1.381 7 residues pruned to eliminate duplicates Z: 7 3.455 2.039 0.454 0.189 0.500 0.333 CB 1.380 Z: 6 5.363 1.672 0.357 0.538 0.800 0.800 CB 1.272 8 residues pruned to eliminate duplicates Z: 8 4.890 1.529 0.399 0.474 0.714 0.286 CB 1.241 Z: 6 3.625 1.528 0.447 0.287 0.800 0.600 O 1.166 Z: 8 3.975 1.562 1.447 0.211 0.429 0.429 N 1.291 Z: 6 3.346 1.552 0.729 0.213 0.600 0.400 N 1.305 Z: 10 3.229 1.556 0.338 0.236 0.667 0.333 CB 1.054 Z: 6 3.190 1.536 0.186 0.562 1.000 0.600 CB 0.738 Z: 6 2.043 1.130 0.454 0.420 0.800 0.400 N 0.756 Z: 8 2.185 1.452 0.125 0.243 0.714 0.429 CB 0.952 6 1.729 1.168 0.531 0.295 0.600 0.400 N 0.906 ? Z: 6 6.531 1.862 0.158 0.558 0.800 0.800 N 1.600 Z: 6 3.383 1.687 0.294 0.263 0.800 0.400 O 1.135 Z: 6 3.848 1.357 0.500 0.397 1.000 0.400 O 0.942 Z: 8 5.456 1.960 0.233 0.393 0.714 0.714 CB 1.338 6 residues pruned to eliminate duplicates Z: 6 4.393 1.678 0.598 0.343 0.800 0.400 CB 1.087 7 1.521 1.502 0.143 0.083 0.500 0.167 CB 1.240 ? Z: 12 3.818 1.725 0.273 0.213 0.545 0.273 CB 1.348 Z: 8 6.429 1.609 0.208 0.422 1.000 0.571 CB 1.356 Z: 6 2.456 1.453 0.263 0.280 0.800 0.400 CB 0.960 Z: 9 3.591 1.624 -0.210 0.452 0.875 0.500 CB 1.187 Z: 11 3.207 1.496 0.113 0.359 0.700 0.400 N 1.013 Z: 6 3.539 1.448 0.830 0.293 0.600 0.600 CB 1.255 Z: 7 7.061 1.852 0.291 0.366 0.833 0.333 N 1.670 7 residues pruned to eliminate duplicates 6 1.449 1.446 0.158 0.272 0.600 0.400 CB 0.836 ? Z: 8 3.099 1.591 0.340 0.157 0.714 0.143 O 1.171 Z: 6 2.648 1.508 0.104 0.293 0.800 0.400 CB 1.122 Z: 8 5.144 1.495 0.852 0.412 0.714 0.286 CB 1.078 Z: 6 2.110 1.368 0.084 0.256 1.000 0.800 CB 0.842 Z: 8 2.562 1.584 0.158 0.202 0.571 0.429 CB 1.316 Z: 15 4.754 1.656 0.184 0.283 0.714 0.429 CB 1.159 10 residues pruned to eliminate duplicates Z: 11 7.162 1.866 0.493 0.454 0.600 0.500 CB 1.421 11 residues pruned to eliminate duplicates Z: 12 4.614 1.515 0.392 0.219 0.727 0.182 CB 1.262 Z: 6 3.515 1.414 0.467 0.415 0.800 0.600 CB 1.034 Z: 12 5.424 1.455 0.349 0.374 0.818 0.273 N 1.165 Using tripeptides from previous cycle as seeds Z: 8 6.995 1.940 0.199 0.573 0.857 0.429 CB 1.236 Z: 6 4.545 1.642 0.530 0.497 1.000 0.200 CB 0.811 2 residues pruned to eliminate duplicates Z: 9 12.060 2.088 0.404 0.734 0.750 0.625 N 1.572 Z: 9 23.521 2.131 0.685 0.834 1.000 0.625 N 1.736 9 residues pruned to eliminate duplicates Z: 9 14.642 2.140 0.087 0.784 1.000 0.625 O 1.732 9 residues pruned to eliminate duplicates Z: 9 17.184 2.217 0.319 0.651 1.000 0.750 CB 1.805 9 residues pruned to eliminate duplicates Z: 8 14.941 2.356 0.116 0.772 0.857 0.714 O 1.971 8 residues pruned to eliminate duplicates Z: 7 6.962 1.961 0.119 0.440 0.833 0.333 N 1.654 7 residues pruned to eliminate duplicates Z: 8 3.164 1.864 0.461 0.100 0.429 0.000 O 1.708 Z: 6 3.058 1.571 0.830 0.194 0.600 0.200 CB 1.141 Z: 8 4.485 1.597 0.321 0.547 0.571 0.571 CB 1.343 8 residues pruned to eliminate duplicates Z: 6 4.498 1.695 0.202 0.529 0.600 0.600 CB 1.599 7 residues pruned to eliminate duplicates Z: 6 6.947 1.598 0.589 0.725 0.800 0.400 O 1.248 6 residues pruned to eliminate duplicates Z: 7 8.260 1.731 0.530 0.847 0.833 0.500 CB 1.134 6 residues pruned to eliminate duplicates Z: 6 8.147 1.814 0.420 0.803 0.800 0.600 CB 1.357 6 residues pruned to eliminate duplicates Z: 9 5.855 1.451 0.470 0.395 0.875 0.500 O 1.240 9 residues pruned to eliminate duplicates Z: 8 5.171 1.605 0.434 0.400 0.857 0.429 CB 1.101 8 residues pruned to eliminate duplicates 7 1.746 1.667 -0.014 0.257 0.500 0.333 CB 1.146 ? Z: 8 6.020 1.743 0.528 0.354 0.714 0.286 CB 1.401 Z: 6 7.534 1.570 0.934 0.782 0.800 0.800 CB 1.082 Z: 7 4.273 1.353 0.866 0.641 0.667 0.500 N 0.908 5 residues pruned to eliminate duplicates Z: 6 6.936 1.408 0.695 0.815 1.000 1.000 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 6.442 1.538 0.655 0.697 0.833 0.667 CB 1.036 7 residues pruned to eliminate duplicates Z: 6 2.452 1.644 0.079 0.356 0.800 0.400 CB 0.904 Z: 8 4.920 1.482 0.663 0.476 0.714 0.286 N 1.082 Z: 8 4.216 1.627 -0.023 0.420 0.857 0.429 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 4.106 1.897 0.204 0.374 0.600 0.600 CB 1.534 6 residues pruned to eliminate duplicates Z: 7 4.285 1.875 0.119 0.307 0.667 0.167 CB 1.550 7 residues pruned to eliminate duplicates 7 1.717 1.777 -0.012 0.142 0.500 0.333 CB 1.244 ? Z: 8 8.618 2.080 0.117 0.338 1.000 0.429 CB 1.673 7 residues pruned to eliminate duplicates 6 1.577 1.670 -0.157 0.503 0.600 0.400 O 0.833 ? Z: 6 4.682 2.124 0.005 0.293 0.800 0.400 O 1.546 6 residues pruned to eliminate duplicates Z: 9 11.573 1.858 0.540 0.537 1.000 0.750 CB 1.379 15 residues pruned to eliminate duplicates Z: 7 6.101 1.926 0.617 0.540 0.833 0.333 CB 0.923 7 residues pruned to eliminate duplicates Z: 7 6.372 2.011 0.473 0.604 0.667 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 8 7.504 2.049 0.461 0.416 0.857 0.571 CB 1.207 Z: 8 6.460 1.697 0.390 0.602 1.000 0.571 CB 0.940 16 residues pruned to eliminate duplicates Z: 9 7.985 1.930 0.344 0.691 1.000 0.875 CB 0.914 11 residues pruned to eliminate duplicates Z: 8 5.085 1.486 0.425 0.540 0.714 0.286 CB 1.222 Z: 7 6.948 2.071 -0.045 0.634 0.833 0.667 CB 1.518 Z: 7 8.531 1.987 0.352 0.626 0.833 0.667 CB 1.382 7 residues pruned to eliminate duplicates Z: 6 2.917 2.064 0.134 0.412 0.600 0.400 CB 1.018 6 residues pruned to eliminate duplicates Z: 8 5.581 2.041 0.346 0.502 0.571 0.571 CB 1.342 7 residues pruned to eliminate duplicates Z: 6 3.610 1.827 0.760 0.587 0.600 0.400 CB 0.770 Z: 12 8.580 1.655 0.452 0.577 0.727 0.455 N 1.374 Z: 6 7.915 1.677 0.188 0.812 1.000 0.400 O 1.354 6 residues pruned to eliminate duplicates Z: 8 12.702 1.837 0.719 0.648 0.857 0.571 CB 1.544 12 residues pruned to eliminate duplicates Z: 8 6.614 1.613 0.606 0.581 0.714 0.429 O 1.250 21 residues pruned to eliminate duplicates Z: 11 9.966 1.578 0.535 0.757 0.800 0.600 CB 1.294 13 residues pruned to eliminate duplicates Z: 10 11.366 1.752 0.575 0.679 0.889 0.556 O 1.310 10 residues pruned to eliminate duplicates Z: 7 3.281 1.672 0.810 0.499 0.500 0.167 CB 0.886 7 residues pruned to eliminate duplicates Z: 9 2.920 1.569 0.602 0.194 0.625 0.250 CB 0.948 6 residues pruned to eliminate duplicates Z: 6 5.331 1.573 0.748 0.733 0.600 0.400 O 1.172 6 residues pruned to eliminate duplicates Z: 8 4.983 1.783 0.554 0.506 0.857 0.429 CB 0.788 8 residues pruned to eliminate duplicates Z: 7 11.031 2.422 0.418 0.677 0.667 0.667 CB 1.671 Z: 7 15.973 2.349 0.986 0.656 0.833 0.667 CB 1.451 7 residues pruned to eliminate duplicates Z: 7 9.940 2.395 0.155 0.555 0.833 0.500 CB 1.669 7 residues pruned to eliminate duplicates Z: 9 7.807 2.036 1.149 0.199 0.625 0.250 CB 1.444 10 residues pruned to eliminate duplicates Z: 8 10.026 2.002 0.330 0.727 0.714 0.714 O 1.624 8 residues pruned to eliminate duplicates Z: 7 7.044 1.960 0.086 0.380 1.000 0.500 CB 1.535 7 residues pruned to eliminate duplicates Z: 11 9.005 1.918 0.037 0.596 0.900 0.600 O 1.451 11 residues pruned to eliminate duplicates Z: 11 14.643 1.992 0.337 0.775 0.900 0.900 CB 1.515 11 residues pruned to eliminate duplicates Z: 12 13.829 1.831 0.436 0.697 0.909 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 10 17.369 1.964 0.531 0.826 1.000 0.889 CB 1.452 10 residues pruned to eliminate duplicates Z: 6 4.537 1.565 0.517 0.416 0.800 0.600 O 1.166 6 residues pruned to eliminate duplicates Z: 11 11.184 1.955 0.277 0.623 0.900 0.600 CB 1.402 11 residues pruned to eliminate duplicates Z: 11 13.502 1.805 0.469 0.764 0.900 0.600 O 1.417 11 residues pruned to eliminate duplicates Z: 8 7.031 1.672 0.418 0.809 1.000 0.571 CB 0.856 Z: 7 12.170 1.828 0.667 0.784 0.833 0.667 O 1.524 8 residues pruned to eliminate duplicates Z: 8 7.842 1.601 0.683 0.457 0.857 0.571 N 1.341 Z: 8 3.938 1.612 0.452 0.384 0.571 0.000 CB 1.259 Z: 6 2.582 1.502 0.402 0.452 0.600 0.000 CB 0.960 6 residues pruned to eliminate duplicates Z: 9 3.644 1.621 0.642 0.158 0.500 0.125 O 1.472 8 residues pruned to eliminate duplicates Z: 7 5.333 1.586 0.413 0.387 1.000 0.500 CB 1.095 9 residues pruned to eliminate duplicates Z: 6 3.320 1.789 0.903 0.278 0.400 0.200 CB 1.402 Z: 7 3.942 1.782 0.599 0.227 0.667 0.500 CB 1.166 5 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 11 D: 7 E: 6 F: 6 G: 6 H: 7 I: 9 J: 6 K: 6 L: 7 M: 7 N: 7 O: 6 P: 10 Q: 8 R: 8 S: 8 T: 6 U: 12 V: 7 W: 7 X: 8 Y: 6 CC for partial structure against native data = 14.01 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.575, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.663, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.685, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.648, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1973 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 501 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.298 2.029 0.469 0.458 0.667 0.333 CB 1.565 B: 9 4.353 1.936 0.423 0.292 0.750 0.250 CB 0.941 C: 6 10.182 1.903 0.808 0.525 0.800 0.200 O 1.614 D: 6 4.069 1.752 0.435 0.513 0.600 0.600 CB 1.191 E: 6 3.122 1.946 -0.234 0.475 0.800 0.200 O 1.201 F: 10 9.634 1.905 0.259 0.353 1.000 0.556 O 1.569 G: 8 8.044 2.014 0.201 0.521 0.714 0.429 CB 1.724 8 residues pruned to eliminate duplicates H: 7 15.172 2.121 0.584 0.808 1.000 0.667 CB 1.410 I: 7 7.324 1.767 0.697 0.735 0.667 0.500 CB 1.211 J: 6 7.300 1.840 0.385 0.459 1.000 0.600 N 1.336 K: 7 3.420 1.666 0.092 0.248 0.667 0.333 CA 1.539 L: 6 5.483 1.802 0.708 0.559 0.800 0.400 CB 0.941 M: 8 9.059 2.093 0.327 0.689 1.000 0.714 CB 1.037 N: 8 16.271 2.164 0.471 0.685 1.000 0.571 N 1.630 O: 10 6.041 1.996 -0.051 0.387 0.889 0.333 CB 1.347 10 residues pruned to eliminate duplicates P: 10 3.250 1.701 0.627 0.101 0.444 0.333 CB 1.465 Q: 7 4.889 1.515 0.056 0.558 1.000 0.333 CB 1.179 R: 6 7.062 1.878 0.690 0.680 0.600 0.400 O 1.405 S: 7 2.886 1.589 0.139 0.348 0.833 0.500 CB 0.921 T: 7 2.899 1.703 0.125 0.222 0.667 0.333 O 1.283 5 residues pruned to eliminate duplicates U: 6 7.945 1.750 0.779 0.362 0.800 0.600 N 1.655 V: 8 4.726 1.698 0.288 0.311 0.714 0.286 O 1.411 W: 7 5.748 1.700 0.383 0.250 0.833 0.500 CB 1.598 X: 7 3.662 1.598 0.141 0.550 0.833 0.667 CB 0.937 Y: 8 7.012 1.709 0.332 0.476 0.857 0.571 N 1.391 7 residues pruned to eliminate duplicates Z: 6 3.617 2.042 -0.056 0.379 0.600 0.400 O 1.591 Z: 8 2.895 1.833 0.344 0.254 0.429 0.286 CB 1.375 Z: 10 10.785 1.858 0.173 0.508 1.000 0.556 CB 1.636 Z: 6 9.147 2.148 0.354 0.521 0.800 0.400 CB 1.722 Z: 9 8.835 2.045 0.225 0.681 0.875 0.625 CB 1.207 9 residues pruned to eliminate duplicates Z: 7 4.106 1.693 0.717 0.300 0.667 0.333 CB 1.082 Z: 7 6.009 2.027 0.793 0.306 0.667 0.500 CB 1.255 Z: 7 9.722 1.750 0.820 0.743 0.833 0.833 CB 1.203 Z: 8 8.102 1.686 0.561 0.716 0.714 0.571 CB 1.340 6 residues pruned to eliminate duplicates Z: 9 8.715 1.475 0.665 0.717 0.875 0.750 N 1.178 Z: 11 5.564 1.612 -0.084 0.670 0.900 0.400 CB 1.131 Z: 10 12.415 1.859 0.709 0.865 0.889 0.778 CB 1.073 Z: 8 4.775 1.503 0.555 0.453 0.714 0.571 CB 1.134 Z: 6 4.081 1.418 0.305 0.686 1.000 0.400 CB 0.832 Z: 8 3.100 1.553 -0.063 0.361 0.857 0.429 CB 1.090 Z: 7 9.231 1.785 0.719 0.722 0.667 0.500 CB 1.508 9 residues pruned to eliminate duplicates Z: 8 9.666 2.117 0.201 0.691 1.000 0.857 CB 1.206 Z: 6 4.301 1.476 0.173 0.372 1.000 0.800 C 1.274 Z: 9 6.186 1.335 0.193 0.771 1.000 0.875 CB 1.081 Z: 6 2.993 1.660 0.750 0.293 0.600 0.600 O 0.967 Z: 7 4.462 1.825 0.552 0.173 0.667 0.333 CB 1.433 Z: 9 9.249 1.810 0.473 0.675 0.750 0.625 CB 1.391 11 residues pruned to eliminate duplicates Z: 6 9.311 1.673 0.955 0.553 1.000 0.600 O 1.208 Z: 7 2.731 1.419 0.417 0.331 0.667 0.500 CB 1.000 Z: 8 5.012 1.793 0.246 0.362 0.714 0.429 CB 1.377 Z: 6 5.676 1.485 0.650 0.836 1.000 0.600 CB 0.775 Z: 6 3.856 1.701 0.253 0.353 0.600 0.400 CB 1.580 Z: 7 3.903 1.765 0.547 0.293 0.500 0.333 O 1.472 Z: 11 5.633 1.761 0.311 0.575 0.800 0.400 CB 0.897 Z: 6 3.069 1.407 -0.028 0.423 1.000 0.400 CB 1.087 Z: 7 2.451 1.515 -0.075 0.278 0.833 0.167 O 1.101 Z: 6 6.437 1.443 0.807 0.601 0.800 0.600 N 1.254 7 1.563 1.228 0.027 0.389 0.667 0.333 O 0.854 ? 6 0.821 1.587 -0.197 0.296 0.600 0.600 CB 0.604 ? Z: 7 4.117 1.518 -0.055 0.403 1.000 0.167 CB 1.298 Z: 9 3.682 1.615 -0.042 0.413 0.750 0.375 CB 1.229 6 1.712 1.574 -0.231 0.295 0.600 0.400 N 1.326 ? Z: 6 3.845 1.615 0.237 0.287 0.800 0.400 CB 1.368 Z: 6 2.853 1.454 0.175 0.259 1.000 0.400 O 0.984 7 1.606 1.356 0.029 0.221 0.833 0.667 CB 0.782 ? Z: 6 3.317 1.496 -0.006 0.439 0.800 0.600 O 1.327 Z: 6 4.279 1.552 -0.090 0.839 1.000 1.000 O 1.012 6 residues pruned to eliminate duplicates Z: 7 3.704 1.324 0.543 0.605 1.000 0.500 CB 0.670 Z: 7 3.470 1.338 0.164 0.522 0.833 0.500 CB 1.068 Z: 8 5.736 1.400 0.866 0.599 0.714 0.429 N 1.058 Z: 8 5.640 1.666 0.648 0.435 0.571 0.286 CB 1.453 Z: 8 3.608 1.595 0.346 0.280 0.571 0.286 CB 1.425 Z: 7 2.770 1.594 0.168 0.248 0.833 0.500 CB 0.974 Z: 9 4.422 1.648 0.177 0.241 0.750 0.250 O 1.451 Z: 6 2.856 1.563 0.232 0.100 0.800 0.200 O 1.383 Z: 12 5.139 1.602 0.114 0.387 0.818 0.364 CB 1.195 6 1.973 1.340 0.021 0.282 1.000 0.400 N 0.825 ? Using tripeptides from previous cycle as seeds Z: 10 7.482 1.963 0.136 0.468 0.778 0.556 CB 1.485 10 residues pruned to eliminate duplicates Z: 9 7.866 1.922 0.272 0.465 0.750 0.500 O 1.572 9 residues pruned to eliminate duplicates Z: 6 5.317 1.804 0.457 0.287 0.800 0.800 N 1.436 Z: 8 4.738 1.726 0.013 0.670 0.714 0.429 O 1.226 6 residues pruned to eliminate duplicates Z: 12 11.391 1.684 0.403 0.787 0.909 0.545 CB 1.242 11 residues pruned to eliminate duplicates Z: 9 7.899 1.829 0.605 0.537 0.625 0.500 O 1.469 9 residues pruned to eliminate duplicates Z: 9 9.962 1.861 0.518 0.626 1.000 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 9 11.799 1.769 1.004 0.704 0.750 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 12 12.872 1.685 0.383 0.809 0.909 0.727 CB 1.400 12 residues pruned to eliminate duplicates Z: 6 2.960 1.747 0.224 0.277 0.600 0.200 CB 1.327 Z: 6 3.710 1.397 0.152 0.469 1.000 0.400 CB 1.064 Z: 8 3.089 1.365 0.157 0.382 0.857 0.143 CB 0.977 5 residues pruned to eliminate duplicates Z: 7 4.937 1.444 0.276 0.377 1.000 0.167 CB 1.248 9 residues pruned to eliminate duplicates Z: 8 17.657 2.298 0.502 0.754 0.857 0.571 CB 1.798 Z: 9 16.264 2.089 0.665 0.682 0.875 0.625 CB 1.599 9 residues pruned to eliminate duplicates Z: 11 15.783 1.912 0.684 0.749 0.900 0.700 CB 1.379 33 residues pruned to eliminate duplicates Z: 8 17.446 2.253 0.593 0.699 0.857 0.857 CB 1.787 8 residues pruned to eliminate duplicates Z: 8 16.463 2.272 0.269 0.727 1.000 0.571 CB 1.759 8 residues pruned to eliminate duplicates Z: 8 7.514 1.821 0.560 0.642 0.714 0.143 CB 1.225 Z: 7 3.608 1.292 1.278 0.268 0.667 0.333 O 0.978 Z: 6 9.136 1.819 0.869 0.680 0.600 0.400 CB 1.697 Z: 6 4.763 1.516 0.810 0.715 0.600 0.600 O 1.065 6 residues pruned to eliminate duplicates Z: 9 5.186 1.731 0.433 0.356 0.625 0.125 CB 1.382 5 residues pruned to eliminate duplicates Z: 6 6.909 1.625 0.833 0.708 1.000 0.400 CB 0.859 7 residues pruned to eliminate duplicates Z: 6 4.755 1.397 1.128 0.258 0.800 0.200 O 1.180 Z: 8 10.091 1.552 0.809 0.767 0.857 0.714 N 1.251 Z: 10 7.363 1.476 0.452 0.572 0.889 0.667 CB 1.202 8 residues pruned to eliminate duplicates Z: 9 8.552 1.598 0.754 0.614 0.875 0.375 CB 1.107 9 residues pruned to eliminate duplicates Z: 8 4.539 1.649 1.281 0.444 0.429 0.143 N 1.128 8 residues pruned to eliminate duplicates Z: 6 5.221 1.901 0.193 0.362 0.800 0.600 N 1.494 Z: 10 4.386 1.391 0.630 0.489 0.778 0.333 CB 0.838 Z: 6 2.907 1.510 0.026 0.413 0.800 0.200 CB 1.149 Z: 8 5.966 1.416 0.225 0.785 1.000 0.714 CB 1.012 Z: 7 3.967 1.437 0.353 0.596 0.833 0.167 O 0.912 Z: 6 12.955 2.113 0.610 0.749 1.000 0.600 CB 1.364 Z: 8 12.059 1.852 0.628 0.696 0.857 0.571 CB 1.474 Z: 6 8.510 2.109 0.058 0.777 1.000 0.800 CB 1.336 6 residues pruned to eliminate duplicates Z: 7 7.382 1.992 0.273 0.636 0.833 0.667 CB 1.255 13 residues pruned to eliminate duplicates Z: 7 11.443 2.432 0.493 0.441 0.667 0.500 CB 2.052 Z: 6 15.682 2.281 0.634 0.538 1.000 0.600 CB 1.813 4 residues pruned to eliminate duplicates Z: 6 16.187 2.543 0.275 0.739 1.000 0.800 CB 1.801 7 residues pruned to eliminate duplicates Z: 7 15.863 2.217 0.764 0.740 0.833 0.833 O 1.602 8 residues pruned to eliminate duplicates Z: 11 10.141 1.857 0.254 0.728 0.900 0.600 CB 1.246 Z: 12 9.886 1.724 0.271 0.718 0.909 0.545 O 1.229 11 residues pruned to eliminate duplicates Z: 11 14.983 1.914 0.498 0.828 0.900 0.700 CB 1.383 12 residues pruned to eliminate duplicates Z: 11 9.063 1.860 0.517 0.626 1.000 0.500 CB 0.902 11 residues pruned to eliminate duplicates Z: 13 10.054 1.848 0.284 0.635 0.833 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 12 9.955 1.917 0.355 0.552 0.727 0.545 CB 1.510 12 residues pruned to eliminate duplicates Z: 7 2.163 1.701 -0.447 0.500 0.833 0.333 N 1.127 Z: 9 7.287 1.825 0.349 0.719 0.875 0.500 CB 0.981 16 residues pruned to eliminate duplicates Z: 8 4.569 1.677 0.533 0.286 0.714 0.286 N 1.196 10 residues pruned to eliminate duplicates Z: 8 7.545 1.902 0.037 0.630 1.000 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 9 10.101 1.834 0.523 0.527 0.875 0.500 O 1.422 8 residues pruned to eliminate duplicates Z: 6 10.553 2.112 0.566 0.571 0.800 0.600 O 1.665 6 residues pruned to eliminate duplicates Z: 8 5.869 1.946 0.900 0.601 0.429 0.286 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 2.738 1.975 0.360 0.228 0.500 0.500 CB 1.143 Z: 8 3.353 1.770 0.659 0.322 0.429 0.429 CB 1.226 15 residues pruned to eliminate duplicates Z: 8 3.137 1.824 0.791 0.225 0.429 0.000 CB 1.169 Z: 6 4.185 1.554 0.622 0.226 0.800 0.400 CB 1.279 4 residues pruned to eliminate duplicates 196 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 9 E: 7 F: 6 G: 12 H: 10 I: 6 J: 12 K: 6 L: 7 M: 11 N: 7 O: 6 P: 6 Q: 10 R: 10 S: 8 T: 7 U: 6 V: 7 W: 11 X: 12 CC for partial structure against native data = 13.14 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.584, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.691, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.663, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.656, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.650, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.645, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2007 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.891 1.755 0.487 0.683 1.000 0.800 CB 1.433 B: 9 12.293 1.632 0.546 0.788 1.000 0.625 O 1.338 6 residues pruned to eliminate duplicates C: 6 4.593 1.920 0.596 0.310 0.600 0.400 CB 1.379 D: 6 7.613 1.860 0.436 0.400 0.800 0.400 CB 1.771 E: 7 4.497 1.956 -0.101 0.363 0.833 0.500 O 1.452 F: 6 5.528 1.447 1.037 0.684 0.800 0.800 N 0.885 G: 6 2.758 1.664 0.527 0.215 0.600 0.400 O 1.131 H: 6 7.390 1.773 0.768 0.423 0.800 0.600 CB 1.428 I: 12 7.194 1.818 0.115 0.534 0.727 0.364 CB 1.423 6 residues pruned to eliminate duplicates J: 7 5.011 1.496 0.491 0.702 0.667 0.500 CB 1.145 K: 9 7.002 1.355 0.556 0.653 1.000 0.625 N 1.019 L: 7 5.376 1.864 0.395 0.511 0.667 0.500 CB 1.253 7 residues pruned to eliminate duplicates M: 6 5.347 1.788 0.209 0.617 0.800 0.600 CB 1.237 N: 7 3.171 1.498 0.418 0.282 0.667 0.500 CB 1.168 O: 10 8.997 1.819 0.130 0.645 0.889 0.333 CB 1.434 12 residues pruned to eliminate duplicates P: 6 3.519 1.838 0.178 0.281 0.600 0.600 CB 1.551 Q: 8 9.646 1.788 0.731 0.669 0.714 0.571 CB 1.411 6 1.804 1.537 0.268 0.434 0.600 0.400 N 0.738 ? R: 7 7.785 2.078 0.442 0.542 0.667 0.333 CB 1.526 S: 7 6.275 1.951 1.323 0.248 0.500 0.333 C 1.512 T: 6 5.398 1.414 0.214 0.777 1.000 0.600 O 1.101 U: 13 6.117 1.806 0.173 0.419 0.583 0.333 CB 1.554 V: 10 4.339 1.777 0.447 0.186 0.556 0.222 N 1.476 7 residues pruned to eliminate duplicates W: 9 12.655 2.066 0.313 0.534 1.000 0.625 CB 1.594 6 1.737 2.029 0.590 0.100 0.400 0.200 CB 1.003 ? X: 6 6.143 1.993 0.355 0.574 0.600 0.600 CB 1.579 6 residues pruned to eliminate duplicates Y: 8 5.249 1.809 0.421 0.222 0.714 0.429 CB 1.497 Z: 7 8.194 1.758 0.512 0.685 0.833 0.500 CB 1.274 Z: 6 12.128 1.755 0.849 0.781 1.000 0.800 O 1.305 Z: 6 3.486 1.718 0.176 0.276 0.800 0.600 N 1.244 Z: 6 4.669 2.093 -0.084 0.503 0.800 0.400 CB 1.357 6 residues pruned to eliminate duplicates Z: 6 5.352 1.909 0.386 0.369 0.800 0.600 CB 1.302 Z: 8 9.227 2.071 0.255 0.387 0.857 0.429 N 1.765 8 residues pruned to eliminate duplicates Z: 8 2.495 1.535 0.330 0.312 0.429 0.286 CB 1.326 6 1.561 1.669 0.257 0.100 0.400 0.200 N 1.387 ? Z: 6 2.221 1.812 0.082 0.297 0.400 0.400 N 1.589 Z: 6 2.861 1.993 0.114 0.256 0.600 0.400 CB 1.271 Z: 6 2.821 1.725 -0.030 0.406 0.800 0.800 CB 1.040 Z: 6 14.763 1.937 0.724 0.823 1.000 1.000 O 1.495 Z: 6 3.731 1.588 0.281 0.491 0.800 0.600 N 1.035 Z: 12 3.630 1.873 0.287 0.212 0.455 0.273 CB 1.403 Z: 7 2.742 1.685 0.295 0.181 0.667 0.333 CB 1.129 Z: 6 2.765 1.410 0.567 0.361 0.600 0.600 CB 1.082 Z: 7 2.414 1.508 0.534 0.326 0.833 0.333 CB 0.619 Z: 6 2.063 1.748 0.933 0.194 0.400 0.200 N 0.985 Z: 13 5.599 1.635 0.443 0.208 0.750 0.250 N 1.289 Z: 6 2.349 1.552 0.835 0.227 0.400 0.200 N 1.268 7 1.686 1.332 -0.056 0.349 0.667 0.500 CB 0.967 ? Z: 13 3.987 1.452 0.595 0.193 0.667 0.333 CB 1.076 Z: 8 4.319 1.388 0.317 0.601 0.714 0.429 CB 1.136 Z: 6 4.856 1.637 0.703 0.314 0.800 0.600 N 1.196 Z: 6 8.319 1.974 -0.038 0.837 1.000 1.000 CB 1.465 6 residues pruned to eliminate duplicates 9 1.998 1.335 0.124 0.233 0.625 0.375 N 1.027 ? Z: 8 9.718 1.915 0.327 0.578 0.857 0.571 CB 1.564 Z: 7 2.991 1.294 0.633 0.291 0.833 0.500 CB 0.877 Z: 7 3.695 1.730 0.197 0.300 1.000 0.667 CB 0.910 7 residues pruned to eliminate duplicates Z: 9 2.860 1.502 0.257 0.197 0.750 0.375 CB 1.025 Z: 6 5.063 1.831 -0.088 0.600 1.000 0.800 CB 1.233 Z: 6 2.038 1.632 -0.219 0.296 0.800 0.600 CB 1.123 8 1.808 1.462 0.167 0.096 0.714 0.571 N 0.940 ? 6 1.011 1.532 -0.350 0.329 0.800 0.400 CB 0.685 ? Z: 7 2.590 1.457 -0.055 0.416 0.667 0.333 O 1.257 Z: 6 2.486 1.479 0.547 0.246 0.800 0.600 CB 0.814 Z: 6 5.410 1.435 1.552 0.676 0.800 0.400 CB 0.702 Z: 9 4.482 1.781 0.487 0.743 0.875 0.500 CB 0.550 6 1.640 1.204 0.175 0.246 0.800 0.600 CB 0.869 ? Z: 9 3.135 1.362 0.296 0.334 0.750 0.125 N 1.004 Z: 8 10.328 1.684 0.691 0.691 0.857 0.571 CB 1.342 8 residues pruned to eliminate duplicates 8 1.960 1.672 0.627 0.173 0.429 0.286 CB 0.945 ? 6 1.737 1.192 0.519 0.537 0.600 0.400 CB 0.690 ? 6 0.930 1.559 0.512 0.149 0.400 0.200 CB 0.680 ? Z: 8 8.427 1.888 0.510 0.735 0.714 0.286 CB 1.266 17 residues pruned to eliminate duplicates 6 1.518 1.181 0.206 0.289 0.800 0.400 CB 0.755 ? 7 1.774 1.520 0.257 0.243 0.667 0.500 CB 0.765 ? Z: 6 3.717 1.960 0.198 0.286 0.600 0.400 N 1.500 6 1.909 1.373 0.107 0.281 0.600 0.400 N 1.198 ? Z: 8 2.105 1.208 0.108 0.254 0.857 0.429 O 0.919 Z: 13 3.722 1.445 0.261 0.330 0.667 0.250 CB 1.065 Z: 8 3.486 1.224 1.155 0.342 0.714 0.286 N 0.831 Z: 6 4.515 1.676 0.781 0.268 0.600 0.200 O 1.468 6 1.338 2.013 0.511 0.297 0.800 0.400 CB 0.309 ? Z: 7 4.346 1.221 0.532 0.668 0.833 0.500 CB 0.975 Z: 7 3.190 1.528 0.521 0.112 0.833 0.500 CB 1.098 Z: 9 3.490 1.391 0.296 0.279 0.750 0.250 O 1.172 Z: 11 2.925 1.257 0.479 0.383 0.600 0.400 O 0.939 Z: 6 2.283 1.587 -0.358 0.315 1.000 0.400 O 1.230 Using tripeptides from previous cycle as seeds Z: 6 2.843 1.429 0.646 0.169 1.000 0.200 CB 0.808 Z: 6 5.249 1.497 0.269 0.714 0.800 0.600 N 1.273 6 residues pruned to eliminate duplicates Z: 6 9.259 1.704 0.538 0.555 1.000 0.400 O 1.497 6 residues pruned to eliminate duplicates Z: 6 5.827 2.058 0.036 0.630 0.800 0.600 CB 1.353 Z: 6 5.719 2.060 0.344 0.596 0.600 0.400 CB 1.404 Z: 6 3.687 1.642 0.477 0.600 0.600 0.600 CB 1.030 5 residues pruned to eliminate duplicates Z: 6 4.761 1.489 0.620 0.789 0.600 0.600 O 1.141 6 residues pruned to eliminate duplicates Z: 7 9.335 1.670 0.656 0.824 0.833 0.667 N 1.249 13 residues pruned to eliminate duplicates Z: 9 12.322 1.706 0.599 0.851 1.000 0.875 O 1.182 Z: 7 5.363 1.807 0.312 0.674 0.667 0.500 CB 1.180 7 residues pruned to eliminate duplicates Z: 6 3.287 2.277 0.297 0.331 0.400 0.200 CB 1.498 6 residues pruned to eliminate duplicates Z: 10 3.150 1.742 -0.115 0.267 0.778 0.667 CB 1.142 6 residues pruned to eliminate duplicates Z: 9 6.782 1.774 0.174 0.620 0.750 0.625 CB 1.372 Z: 8 6.478 1.841 0.211 0.624 0.857 0.571 CB 1.140 8 residues pruned to eliminate duplicates Z: 15 3.314 1.496 0.321 0.173 0.571 0.214 CB 1.165 Z: 6 7.393 1.889 0.476 0.488 0.800 0.400 N 1.501 6 residues pruned to eliminate duplicates Z: 7 2.813 1.185 0.571 0.398 0.833 0.500 N 0.824 Z: 11 11.366 1.665 0.272 0.760 0.900 0.600 O 1.496 Z: 10 6.736 1.674 0.415 0.681 0.667 0.556 O 1.204 10 residues pruned to eliminate duplicates Z: 6 4.915 2.019 0.046 0.473 0.600 0.400 O 1.784 6 residues pruned to eliminate duplicates Z: 9 8.860 1.823 0.470 0.415 0.875 0.000 N 1.461 9 residues pruned to eliminate duplicates Z: 10 13.665 1.732 0.515 0.816 1.000 0.667 CB 1.319 8 residues pruned to eliminate duplicates Z: 9 13.645 1.890 0.571 0.691 0.875 0.375 O 1.559 11 residues pruned to eliminate duplicates Z: 11 12.600 1.704 0.604 0.699 0.800 0.500 N 1.520 11 residues pruned to eliminate duplicates Z: 11 14.592 1.772 0.477 0.701 1.000 0.400 CB 1.467 10 residues pruned to eliminate duplicates Z: 10 14.483 1.784 0.338 0.833 1.000 0.556 CB 1.517 9 residues pruned to eliminate duplicates Z: 6 2.990 1.484 0.222 0.382 0.800 0.000 CB 1.045 5 residues pruned to eliminate duplicates Z: 7 11.705 2.331 0.265 0.736 1.000 0.667 CB 1.311 Z: 10 11.074 1.989 0.084 0.809 1.000 0.889 CB 1.308 8 residues pruned to eliminate duplicates Z: 9 13.497 2.125 0.479 0.597 0.875 0.750 CB 1.582 9 residues pruned to eliminate duplicates Z: 10 13.957 1.992 0.490 0.806 0.889 0.889 CB 1.350 10 residues pruned to eliminate duplicates Z: 10 10.626 1.961 0.295 0.635 0.778 0.556 CB 1.580 10 residues pruned to eliminate duplicates Z: 12 8.022 1.759 0.652 0.336 0.727 0.455 CB 1.369 12 residues pruned to eliminate duplicates 8 1.961 1.704 0.843 0.211 0.429 0.286 CB 0.774 ? Z: 7 3.609 1.486 0.618 0.220 0.667 0.167 O 1.275 Z: 8 4.475 1.517 0.318 0.645 0.714 0.571 CB 1.034 Z: 6 5.253 1.714 0.479 0.526 0.800 0.400 CB 1.129 6 residues pruned to eliminate duplicates Z: 6 5.691 1.494 0.663 0.290 1.000 0.000 N 1.296 Z: 6 4.576 1.510 0.804 0.388 1.000 0.200 CB 0.846 6 residues pruned to eliminate duplicates Z: 7 5.437 1.797 0.304 0.261 0.833 0.333 O 1.495 Z: 6 4.736 1.740 0.182 0.544 0.800 0.400 O 1.233 6 residues pruned to eliminate duplicates Z: 9 4.108 1.624 0.147 0.553 0.625 0.250 O 1.185 7 residues pruned to eliminate duplicates Z: 8 6.058 1.523 0.667 0.596 0.714 0.286 CB 1.152 5 residues pruned to eliminate duplicates Z: 7 5.289 1.547 0.368 0.796 0.833 0.667 O 0.945 8 residues pruned to eliminate duplicates Z: 8 5.663 1.555 0.277 0.700 0.857 0.714 CB 1.048 7 residues pruned to eliminate duplicates Z: 7 8.069 1.571 0.208 0.843 1.000 1.000 N 1.292 8 residues pruned to eliminate duplicates Z: 8 3.367 1.305 0.163 0.501 0.857 0.429 O 0.978 Z: 9 3.181 1.456 0.438 0.409 0.625 0.250 CB 0.945 5 residues pruned to eliminate duplicates Z: 8 3.902 1.453 0.578 0.493 0.714 0.143 CB 0.907 9 residues pruned to eliminate duplicates Z: 6 4.825 1.473 0.565 0.760 0.600 0.200 O 1.239 Z: 6 8.507 1.731 0.294 0.747 1.000 0.800 O 1.363 Z: 6 4.004 1.462 0.291 0.743 1.000 0.800 CB 0.764 6 residues pruned to eliminate duplicates Z: 7 4.867 1.552 0.551 0.632 0.833 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 9 2.752 1.537 0.056 0.303 0.625 0.125 O 1.195 Z: 7 6.425 1.872 0.044 0.621 0.833 0.500 CB 1.437 Z: 8 9.358 1.851 0.062 0.803 1.000 0.714 CB 1.381 7 residues pruned to eliminate duplicates Z: 8 8.484 1.870 0.249 0.742 0.857 0.571 CB 1.290 8 residues pruned to eliminate duplicates Z: 6 17.487 2.613 0.701 0.427 0.800 0.600 O 2.372 Z: 6 11.019 2.375 1.257 0.385 0.600 0.200 CB 1.733 5 residues pruned to eliminate duplicates Z: 6 7.384 1.591 0.866 0.623 0.800 0.400 CB 1.238 Z: 9 10.052 1.929 0.335 0.795 0.875 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 7 7.517 1.901 1.107 0.603 0.667 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 11 11.454 1.825 0.600 0.589 0.800 0.500 CB 1.424 9 residues pruned to eliminate duplicates Z: 11 12.851 1.961 0.748 0.720 0.800 0.600 CB 1.215 12 residues pruned to eliminate duplicates Z: 9 8.563 1.970 0.665 0.684 0.750 0.500 CB 1.040 9 residues pruned to eliminate duplicates Z: 9 7.103 1.909 0.466 0.612 0.750 0.500 CB 1.076 9 residues pruned to eliminate duplicates Z: 6 7.907 1.985 0.317 0.562 0.800 0.600 O 1.592 6 residues pruned to eliminate duplicates Z: 8 10.111 1.864 0.405 0.852 1.000 0.714 CB 1.079 8 residues pruned to eliminate duplicates Z: 6 12.246 2.056 0.407 0.527 1.000 0.600 O 1.843 6 residues pruned to eliminate duplicates Z: 6 10.530 2.187 0.675 0.545 0.600 0.400 O 2.049 6 residues pruned to eliminate duplicates Z: 7 8.780 2.121 0.590 0.449 0.667 0.333 N 1.681 7 residues pruned to eliminate duplicates Z: 7 8.120 2.105 0.594 0.527 0.667 0.333 CB 1.442 14 residues pruned to eliminate duplicates Z: 8 9.808 1.935 0.772 0.634 0.857 0.429 CB 1.112 14 residues pruned to eliminate duplicates Z: 6 10.700 2.020 0.750 0.588 0.800 0.200 CB 1.555 6 residues pruned to eliminate duplicates Z: 8 4.035 1.872 0.726 0.080 0.571 0.286 CB 1.424 188 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 8 D: 7 E: 7 F: 6 G: 6 H: 7 I: 13 J: 6 K: 7 L: 13 M: 9 N: 7 O: 8 P: 6 Q: 11 R: 11 S: 6 T: 8 U: 7 V: 11 W: 8 CC for partial structure against native data = 16.08 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.581, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.662, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.683, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.716 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.655, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.651, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.648, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.644, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1969 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 507 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.271 2.176 -0.360 0.516 0.800 0.400 CB 1.688 B: 6 5.019 1.656 0.412 0.412 1.000 0.400 N 1.053 C: 9 7.362 1.581 0.370 0.768 0.875 0.750 CB 1.084 D: 6 7.334 2.227 0.373 0.679 0.800 0.600 CB 1.137 E: 7 9.064 1.649 0.724 0.682 0.833 0.667 CB 1.321 5 residues pruned to eliminate duplicates F: 6 3.450 1.774 0.363 0.336 0.600 0.600 O 1.273 G: 8 4.965 1.864 0.153 0.607 0.857 0.857 CB 0.920 H: 8 7.287 1.653 0.472 0.738 1.000 0.857 O 0.914 I: 7 4.164 1.672 0.131 0.462 0.667 0.333 CB 1.402 J: 8 6.190 1.720 0.077 0.474 1.000 0.714 N 1.297 K: 6 9.954 1.766 0.373 0.741 1.000 0.200 N 1.480 L: 7 5.256 1.757 0.293 0.579 0.667 0.333 N 1.314 M: 10 3.480 1.669 0.309 0.262 0.556 0.333 CB 1.253 N: 7 4.974 1.690 0.602 0.568 0.500 0.500 CB 1.404 6 -0.788 1.733 0.583 0.814 0.800 0.600 CB-0.122 ? O: 11 3.932 1.499 0.446 0.235 0.700 0.400 N 1.115 P: 6 6.682 1.907 0.534 0.391 1.000 0.600 N 1.147 Q: 6 5.857 1.980 -0.005 0.465 0.800 0.600 CB 1.721 R: 7 8.047 1.861 0.229 0.816 1.000 0.500 CB 1.091 S: 8 4.592 1.574 0.297 0.290 0.857 0.571 CB 1.256 5 residues pruned to eliminate duplicates T: 6 7.142 2.077 0.595 0.246 0.800 0.400 O 1.615 U: 11 6.970 1.600 0.488 0.523 0.700 0.400 CB 1.293 V: 8 4.554 1.599 0.343 0.268 0.714 0.571 CB 1.460 W: 7 6.282 1.945 0.043 0.621 0.667 0.333 CB 1.691 8 residues pruned to eliminate duplicates X: 6 14.848 1.896 1.111 0.644 1.000 1.000 O 1.451 Y: 8 3.998 1.818 0.540 0.209 0.571 0.143 N 1.332 Z: 7 4.026 1.940 -0.317 0.368 1.000 1.000 CB 1.429 Z: 8 5.621 1.523 0.486 0.546 0.857 0.857 CB 1.047 Z: 8 2.863 1.570 0.392 0.207 0.571 0.286 N 1.227 Z: 7 7.904 1.658 0.544 0.642 0.833 0.833 CB 1.325 7 residues pruned to eliminate duplicates Z: 6 6.223 1.371 1.007 0.870 1.000 0.800 CB 0.738 Z: 7 4.136 1.895 0.634 0.246 0.500 0.333 CB 1.462 Z: 7 5.211 1.775 0.078 0.649 0.833 0.667 CB 1.161 Z: 9 5.651 1.749 -0.001 0.614 0.875 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 6 5.785 1.577 0.581 0.791 0.800 0.600 O 1.004 Z: 6 3.119 1.768 0.054 0.368 0.600 0.400 N 1.437 Z: 8 12.073 2.089 0.209 0.831 1.000 0.571 CB 1.358 Z: 6 5.719 1.605 0.172 0.498 1.000 0.600 N 1.362 Z: 6 9.367 1.652 0.547 0.839 1.000 0.800 O 1.224 5 residues pruned to eliminate duplicates Z: 10 5.552 1.859 0.059 0.676 0.667 0.333 CB 1.199 Z: 14 6.855 1.777 0.126 0.314 0.769 0.308 CB 1.517 8 residues pruned to eliminate duplicates Z: 8 2.243 1.277 0.179 0.193 0.857 0.571 N 0.948 Z: 6 3.382 1.541 0.494 0.562 0.600 0.400 CB 1.032 Z: 9 9.216 1.843 0.373 0.449 0.875 0.625 O 1.550 Z: 6 2.766 1.804 0.312 0.286 0.600 0.200 CB 1.109 Z: 12 4.172 1.657 0.464 0.225 0.727 0.273 CB 0.983 Z: 6 2.117 1.678 0.383 0.265 0.800 0.200 CB 0.666 6 residues pruned to eliminate duplicates Z: 6 4.009 1.324 0.760 0.286 0.800 0.400 N 1.223 Z: 6 3.219 1.646 0.224 0.353 0.600 0.600 O 1.397 Z: 13 9.260 1.974 0.596 0.329 0.750 0.083 CB 1.365 12 residues pruned to eliminate duplicates Z: 9 12.601 2.011 0.087 0.789 1.000 0.750 CB 1.581 8 residues pruned to eliminate duplicates Z: 6 11.612 1.744 0.703 0.800 1.000 0.800 CB 1.344 Z: 6 2.881 1.786 0.783 0.299 0.400 0.400 O 1.267 Z: 6 3.994 1.753 -0.230 0.572 1.000 0.600 CB 1.234 Z: 6 8.774 1.383 0.732 0.822 1.000 1.000 O 1.238 Z: 9 5.672 1.483 0.612 0.340 0.750 0.375 O 1.332 Z: 6 5.521 1.557 0.839 0.298 0.800 0.600 N 1.351 Z: 9 3.115 1.313 0.651 0.281 0.625 0.375 CB 1.041 Z: 7 3.243 1.409 0.473 0.223 0.833 0.667 N 1.059 Z: 6 2.713 1.368 0.336 0.345 0.800 0.400 N 0.982 Z: 8 3.615 1.477 0.015 0.421 0.857 0.286 N 1.154 Z: 8 2.172 1.466 0.312 0.213 0.571 0.571 CB 1.048 Z: 10 3.595 1.542 0.237 0.202 0.778 0.222 N 1.151 Z: 6 3.577 1.745 0.053 0.285 0.800 0.200 CB 1.386 Z: 6 11.894 2.172 0.358 0.788 1.000 0.800 CB 1.400 8 residues pruned to eliminate duplicates Z: 6 3.563 1.672 0.399 0.463 0.600 0.400 N 1.179 6 1.736 1.637 0.443 0.100 0.400 0.400 N 1.369 ? Z: 8 2.417 1.349 0.259 0.210 0.714 0.286 CB 1.061 Z: 9 4.337 1.526 0.215 0.276 0.750 0.500 CB 1.421 Z: 8 2.790 1.496 0.435 0.311 0.571 0.429 CB 1.060 Z: 8 2.392 1.747 -0.230 0.499 0.714 0.286 CB 0.941 8 residues pruned to eliminate duplicates Z: 6 10.869 2.138 0.417 0.828 0.800 0.400 CB 1.510 Z: 8 3.185 1.514 0.579 0.187 0.571 0.286 N 1.284 Z: 10 5.629 1.766 0.118 0.341 0.778 0.556 CB 1.453 Z: 6 4.544 1.634 0.515 0.827 0.800 0.800 CB 0.773 6 residues pruned to eliminate duplicates Z: 13 9.612 1.744 0.525 0.897 1.000 0.667 CB 0.747 Z: 7 2.506 1.410 -0.250 0.540 1.000 0.000 CB 0.930 Z: 7 5.621 1.753 0.001 0.547 0.833 0.500 O 1.499 Z: 9 5.657 1.951 0.599 0.216 0.625 0.250 N 1.432 Z: 10 2.384 1.958 0.016 0.275 0.444 0.444 CB 1.160 Z: 6 7.469 1.553 0.849 0.658 0.800 0.000 N 1.255 Z: 7 5.817 1.241 1.205 0.414 0.833 0.667 O 1.140 Z: 6 4.404 1.953 0.095 0.309 0.800 0.400 CB 1.424 Z: 6 2.767 1.020 0.878 0.743 1.000 0.400 CB 0.520 Z: 15 4.884 1.641 0.215 0.204 0.786 0.357 CB 1.183 Z: 6 2.002 1.331 0.967 0.100 0.600 0.400 O 0.950 Z: 6 6.570 1.704 0.515 0.667 0.800 0.400 CB 1.219 Z: 8 2.595 1.335 0.788 0.245 0.571 0.429 CB 0.965 Z: 6 2.944 1.049 0.877 0.593 0.800 0.400 CB 0.765 Z: 8 4.757 1.928 0.459 0.458 0.714 0.429 CB 0.933 8 residues pruned to eliminate duplicates Z: 6 2.406 1.646 0.513 0.254 0.400 0.400 CB 1.432 Z: 10 2.872 1.352 0.463 0.260 0.667 0.333 CB 0.955 Z: 6 2.159 1.407 0.430 0.299 0.600 0.600 CB 1.001 Z: 7 5.190 1.883 0.134 0.326 0.833 0.333 CB 1.442 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.959 1.355 0.535 0.240 0.600 0.000 N 0.948 ? Z: 6 3.417 1.887 0.187 0.135 0.800 0.000 O 1.344 6 residues pruned to eliminate duplicates Z: 7 6.859 1.990 0.249 0.429 0.667 0.667 CB 1.820 13 residues pruned to eliminate duplicates Z: 8 5.299 1.602 0.012 0.633 0.857 0.571 CB 1.272 Z: 10 4.793 1.543 0.164 0.400 0.778 0.667 CB 1.271 9 residues pruned to eliminate duplicates Z: 10 4.123 1.471 0.275 0.294 0.778 0.333 O 1.187 8 residues pruned to eliminate duplicates Z: 7 4.645 1.663 0.327 0.466 0.667 0.500 CB 1.334 9 residues pruned to eliminate duplicates Z: 9 5.425 1.768 0.261 0.294 0.875 0.375 CB 1.238 7 residues pruned to eliminate duplicates Z: 6 2.997 1.319 0.408 0.303 1.000 0.800 N 0.898 Z: 8 9.622 1.703 0.443 0.787 1.000 0.857 CB 1.150 8 residues pruned to eliminate duplicates Z: 9 10.111 1.636 0.525 0.626 1.000 0.500 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 10.323 1.778 0.507 0.691 1.000 0.600 CB 1.446 6 residues pruned to eliminate duplicates 6 1.655 1.527 0.318 0.427 0.400 0.200 O 0.991 ? Z: 6 8.477 1.720 0.375 0.799 1.000 0.400 CB 1.233 Z: 6 9.947 1.848 0.506 0.647 1.000 0.600 O 1.395 6 residues pruned to eliminate duplicates Z: 6 7.489 1.615 0.792 0.666 0.800 0.400 O 1.241 5 residues pruned to eliminate duplicates Z: 6 4.952 1.625 0.586 0.582 0.600 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 8 3.611 1.749 0.539 0.236 0.571 0.286 N 1.205 Z: 11 8.428 2.028 0.004 0.585 1.000 0.600 CB 1.207 18 residues pruned to eliminate duplicates Z: 10 7.683 2.013 0.207 0.377 0.778 0.333 CB 1.545 6 residues pruned to eliminate duplicates Z: 7 7.539 2.175 0.112 0.505 0.667 0.667 CB 1.900 7 residues pruned to eliminate duplicates Z: 6 5.235 2.145 0.042 0.701 0.800 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 13 5.096 1.924 -0.090 0.267 1.000 0.333 CB 1.095 21 residues pruned to eliminate duplicates Z: 11 9.941 1.923 0.085 0.658 0.900 0.700 CB 1.447 10 residues pruned to eliminate duplicates Z: 8 8.019 2.006 0.039 0.763 0.857 0.714 O 1.344 8 residues pruned to eliminate duplicates Z: 9 8.900 1.787 0.670 0.308 0.875 0.375 O 1.492 9 residues pruned to eliminate duplicates Z: 6 11.280 1.959 0.533 0.513 1.000 0.600 N 1.658 6 residues pruned to eliminate duplicates Z: 6 11.116 2.135 0.457 0.657 0.800 0.600 O 1.727 Z: 6 13.016 2.044 0.478 0.808 1.000 0.600 O 1.472 6 residues pruned to eliminate duplicates 6 0.315 1.355 -0.147 0.250 0.600 0.200 CB 0.271 ? Z: 7 4.447 1.712 0.049 0.400 0.833 0.333 O 1.347 5 residues pruned to eliminate duplicates Z: 6 4.988 1.452 0.418 0.477 1.000 0.800 O 1.108 6 residues pruned to eliminate duplicates Z: 8 6.457 2.045 0.440 0.593 0.714 0.429 CB 1.062 6 residues pruned to eliminate duplicates Z: 8 14.672 1.880 0.667 0.863 1.000 0.714 CB 1.297 7 residues pruned to eliminate duplicates Z: 12 14.366 1.815 0.368 0.826 0.909 0.182 CB 1.447 9 residues pruned to eliminate duplicates Z: 10 13.334 1.717 0.469 0.721 1.000 0.333 CB 1.443 9 residues pruned to eliminate duplicates Z: 9 14.825 1.803 0.623 0.824 0.875 0.375 N 1.546 10 residues pruned to eliminate duplicates Z: 8 10.043 1.661 0.908 0.789 0.714 0.429 O 1.302 8 residues pruned to eliminate duplicates Z: 9 11.088 1.728 0.573 0.633 1.000 0.625 N 1.273 9 residues pruned to eliminate duplicates Z: 10 13.036 1.831 0.486 0.684 0.889 0.444 CB 1.518 9 residues pruned to eliminate duplicates Z: 11 14.587 1.862 0.590 0.730 0.900 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 11 6.200 1.872 0.366 0.321 0.600 0.100 CB 1.557 11 residues pruned to eliminate duplicates Z: 8 12.086 2.135 0.104 0.815 1.000 0.571 CB 1.474 8 residues pruned to eliminate duplicates Z: 8 8.727 2.155 0.069 0.515 0.857 0.571 CB 1.646 8 residues pruned to eliminate duplicates Z: 10 11.737 1.965 0.263 0.602 0.889 0.444 CB 1.609 10 residues pruned to eliminate duplicates Z: 8 11.869 2.092 0.242 0.728 1.000 0.857 CB 1.406 8 residues pruned to eliminate duplicates Z: 11 10.317 1.933 0.317 0.653 0.800 0.700 CB 1.389 11 residues pruned to eliminate duplicates Z: 9 10.954 2.080 0.229 0.612 0.875 0.500 CB 1.558 9 residues pruned to eliminate duplicates Z: 10 7.382 1.897 0.026 0.581 0.889 0.444 CB 1.316 10 residues pruned to eliminate duplicates Z: 10 4.426 1.652 0.197 0.300 0.667 0.222 CB 1.400 Z: 7 2.873 1.591 0.305 0.410 0.500 0.333 CB 1.242 6 residues pruned to eliminate duplicates Z: 7 7.101 1.699 0.367 0.626 0.833 0.500 CB 1.330 6 residues pruned to eliminate duplicates Z: 9 6.484 1.645 0.422 0.621 0.875 0.875 CB 0.999 11 residues pruned to eliminate duplicates Z: 6 5.404 1.548 0.502 0.390 1.000 0.600 O 1.168 Z: 6 3.165 1.839 0.133 0.423 0.600 0.200 CB 1.226 Z: 8 4.176 1.736 0.113 0.628 0.714 0.429 CB 1.014 5 residues pruned to eliminate duplicates Z: 7 7.636 1.702 0.194 0.772 1.000 0.833 O 1.206 5 residues pruned to eliminate duplicates Z: 8 4.095 1.739 0.296 0.535 0.571 0.571 O 1.162 8 residues pruned to eliminate duplicates Z: 9 5.983 1.831 0.085 0.544 0.875 0.500 CB 1.166 9 residues pruned to eliminate duplicates Z: 7 7.696 1.741 0.320 0.549 0.833 0.500 CB 1.564 7 residues pruned to eliminate duplicates Z: 8 3.820 1.686 0.409 0.417 0.571 0.429 O 1.159 8 residues pruned to eliminate duplicates Z: 8 5.660 1.824 0.166 0.445 0.714 0.286 CB 1.491 Z: 6 2.435 1.605 -0.059 0.534 0.600 0.400 O 1.163 6 residues pruned to eliminate duplicates Z: 8 6.536 1.707 0.546 0.375 0.714 0.429 O 1.497 Z: 7 5.259 1.544 0.176 0.792 1.000 0.500 CB 0.915 Z: 6 9.009 2.018 -0.024 0.820 1.000 0.800 O 1.549 5 residues pruned to eliminate duplicates Z: 9 5.976 1.520 0.269 0.761 0.875 0.750 CB 0.992 9 residues pruned to eliminate duplicates Z: 7 10.417 2.131 0.225 0.564 0.833 0.500 N 1.838 6 residues pruned to eliminate duplicates Z: 7 10.626 2.090 0.000 0.797 1.000 0.500 CB 1.601 7 residues pruned to eliminate duplicates Z: 9 12.965 1.986 0.317 0.774 0.875 0.500 CB 1.572 9 residues pruned to eliminate duplicates Z: 10 7.559 1.792 0.063 0.651 1.000 0.556 CB 1.149 9 residues pruned to eliminate duplicates Z: 11 9.809 1.736 0.430 0.661 0.900 0.600 CB 1.196 11 residues pruned to eliminate duplicates Z: 8 12.681 2.164 0.341 0.675 0.857 0.571 CB 1.640 Z: 8 12.050 2.254 0.677 0.426 0.857 0.429 CB 1.519 Z: 8 11.729 2.188 0.443 0.488 0.857 0.429 CB 1.657 8 residues pruned to eliminate duplicates Z: 10 24.904 1.902 1.762 0.719 0.889 0.556 CB 1.458 8 residues pruned to eliminate duplicates Z: 6 6.051 2.499 0.957 0.551 0.600 0.400 CB 0.877 6 residues pruned to eliminate duplicates Z: 10 8.435 1.925 0.424 0.364 0.889 0.111 CB 1.336 18 residues pruned to eliminate duplicates Z: 10 6.186 1.973 0.236 0.533 0.667 0.333 CB 1.228 10 residues pruned to eliminate duplicates Z: 9 11.609 1.934 0.432 0.729 0.875 0.500 CB 1.378 10 residues pruned to eliminate duplicates Z: 11 16.257 1.995 0.690 0.862 1.000 0.900 CB 1.119 9 residues pruned to eliminate duplicates Z: 10 11.233 2.042 0.236 0.820 0.889 0.667 CB 1.265 10 residues pruned to eliminate duplicates Z: 10 8.665 2.004 0.459 0.598 0.556 0.333 CB 1.619 10 residues pruned to eliminate duplicates Z: 8 9.297 1.950 0.363 0.546 0.857 0.429 CB 1.475 8 residues pruned to eliminate duplicates Z: 8 2.553 1.738 -0.018 0.314 0.571 0.143 O 1.215 Z: 7 8.959 1.800 0.382 0.559 0.833 0.667 O 1.668 8 residues pruned to eliminate duplicates Z: 7 8.724 1.765 0.156 0.637 1.000 0.667 O 1.535 7 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 15 D: 6 E: 6 F: 6 G: 9 H: 8 I: 6 J: 9 K: 7 L: 6 M: 8 N: 13 O: 9 P: 10 Q: 6 R: 11 S: 8 T: 8 U: 7 V: 11 W: 9 CC for partial structure against native data = 16.32 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.603, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.684, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.681, Connect. = 0.716 for dens.mod. cycle 4 = 0.300, Contrast = 0.668, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.655, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1976 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 495 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.302 2.162 0.215 0.425 0.667 0.500 CB 1.337 B: 6 4.887 1.774 1.638 0.438 0.800 0.400 O 0.623 C: 6 8.446 1.568 1.248 0.757 1.000 0.600 O 0.852 D: 10 8.316 1.909 0.276 0.796 0.778 0.778 CB 1.128 E: 6 3.070 1.850 0.437 0.387 0.400 0.400 CB 1.455 F: 6 2.358 2.010 0.035 0.320 0.400 0.400 N 1.544 G: 8 9.186 2.116 0.173 0.631 0.714 0.571 CB 1.732 H: 7 3.983 1.970 0.129 0.518 0.667 0.500 CB 1.077 I: 7 3.427 1.608 0.407 0.339 0.500 0.167 CB 1.474 6 1.239 1.488 0.568 0.296 0.600 0.600 CB 0.498 ? J: 9 6.607 1.814 0.710 0.560 0.750 0.500 CB 0.948 K: 7 3.898 1.658 0.386 0.544 0.500 0.500 N 1.327 L: 7 6.276 1.645 0.517 0.681 0.833 0.667 O 1.044 M: 9 5.837 1.587 0.285 0.510 0.875 0.625 CB 1.145 N: 8 8.706 2.106 0.165 0.717 0.857 0.571 CB 1.286 7 residues pruned to eliminate duplicates O: 11 10.072 1.748 0.343 0.729 0.900 0.800 CB 1.226 P: 8 11.152 1.962 0.400 0.613 1.000 0.429 CB 1.378 Q: 8 6.415 1.577 0.575 0.818 1.000 0.286 CB 0.740 R: 8 5.490 1.902 0.278 0.378 0.571 0.286 N 1.702 8 residues pruned to eliminate duplicates S: 8 12.783 2.104 0.144 0.759 1.000 0.571 CB 1.595 T: 8 2.340 1.451 0.494 0.190 0.571 0.429 CB 1.035 U: 6 4.052 2.019 0.741 0.304 0.400 0.200 CB 1.602 V: 10 9.676 1.734 0.722 0.712 0.778 0.333 CB 1.146 9 residues pruned to eliminate duplicates W: 8 3.885 1.608 0.363 0.235 0.714 0.286 CB 1.276 X: 7 2.676 1.773 0.894 0.240 0.333 0.333 CB 1.319 Y: 10 6.370 1.541 0.683 0.383 0.889 0.444 CB 1.043 Z: 8 12.892 2.104 0.189 0.840 1.000 1.000 CB 1.454 Z: 6 5.257 1.838 0.498 0.707 0.600 0.600 CB 1.179 Z: 7 2.039 1.516 0.296 0.247 0.500 0.167 O 1.134 Z: 6 6.087 1.648 0.554 0.650 1.000 0.800 CB 0.924 Z: 7 5.129 1.594 0.233 0.506 0.833 0.500 CB 1.271 Z: 7 7.668 1.650 0.805 0.825 0.833 0.833 CB 0.952 Z: 6 3.744 2.102 0.197 0.267 0.600 0.000 N 1.446 8 1.261 1.468 0.233 0.235 0.571 0.286 CB 0.627 ? Z: 6 5.437 1.728 1.079 0.600 0.600 0.400 CB 1.026 Z: 8 6.265 2.130 -0.011 0.358 0.714 0.429 CB 1.834 6 residues pruned to eliminate duplicates Z: 8 4.182 1.450 0.401 0.570 0.857 0.286 CB 0.849 Z: 7 6.574 1.867 0.221 0.721 0.833 0.667 CB 1.157 Z: 11 10.077 2.010 0.136 0.746 0.900 0.500 CB 1.245 10 residues pruned to eliminate duplicates Z: 6 5.402 1.235 0.492 0.816 1.000 0.600 N 0.997 Z: 8 3.195 1.477 0.480 0.241 0.857 0.286 N 0.870 Z: 6 2.985 1.759 0.735 0.263 0.600 0.000 N 0.955 Z: 7 4.366 1.318 0.451 0.756 0.833 0.500 CB 0.890 Z: 7 2.290 1.522 0.123 0.214 0.667 0.333 CB 1.149 Z: 8 2.668 1.562 0.402 0.212 0.571 0.286 CB 1.131 Z: 6 11.744 1.984 0.665 0.711 1.000 0.800 CB 1.313 Z: 8 4.165 1.312 0.441 0.559 0.857 0.571 CB 0.917 Z: 9 2.456 1.513 -0.065 0.289 0.625 0.500 O 1.245 Z: 7 4.615 1.213 1.271 0.398 0.833 0.500 O 0.914 Z: 8 5.481 1.642 0.344 0.734 0.857 0.429 CB 0.888 Z: 6 4.738 1.732 0.322 0.289 0.800 0.800 N 1.465 Z: 7 3.686 1.564 0.143 0.403 0.667 0.500 O 1.397 Z: 6 4.586 1.662 0.478 0.256 0.800 0.600 CB 1.380 Z: 6 6.739 1.694 0.231 0.855 1.000 1.000 CB 1.067 Z: 6 4.313 1.782 0.577 0.287 0.600 0.400 CB 1.454 Z: 8 2.376 1.714 0.049 0.128 0.714 0.286 CB 1.114 Z: 6 9.078 1.835 0.167 0.851 1.000 0.800 N 1.404 5 residues pruned to eliminate duplicates Z: 8 3.863 1.566 0.058 0.383 0.857 0.571 CB 1.165 Z: 6 2.227 1.618 0.854 0.287 0.400 0.400 O 1.055 Z: 7 2.840 1.801 -0.070 0.276 0.667 0.500 CB 1.337 Z: 7 3.841 1.745 0.077 0.415 0.833 0.333 CB 1.095 Z: 9 2.996 1.578 0.623 0.291 0.500 0.250 CB 1.046 Z: 8 6.268 1.847 0.612 0.784 0.857 0.429 CB 0.723 8 residues pruned to eliminate duplicates Z: 6 3.111 1.877 -0.228 0.323 0.800 0.000 N 1.457 Z: 6 3.130 1.555 0.291 0.231 0.800 0.400 CB 1.192 Z: 6 8.949 1.790 0.184 0.781 1.000 0.800 N 1.474 6 residues pruned to eliminate duplicates Z: 6 4.792 1.414 0.662 0.583 0.800 0.600 O 1.052 Z: 12 7.451 2.003 0.165 0.613 0.727 0.636 CB 1.190 12 residues pruned to eliminate duplicates Z: 6 2.768 1.434 0.704 0.441 0.600 0.600 O 0.897 Z: 6 4.638 1.432 0.444 0.482 1.000 0.400 CB 1.021 Z: 6 5.712 1.842 0.410 0.802 1.000 0.800 CB 0.756 Z: 10 3.432 1.555 0.739 0.308 0.778 0.556 CB 0.673 Z: 11 4.739 1.526 0.235 0.322 0.900 0.400 N 1.075 Z: 6 3.095 1.620 0.252 0.410 0.800 0.600 N 0.937 Z: 6 7.982 1.420 1.423 0.529 1.000 0.600 N 1.009 Z: 6 3.288 1.478 0.297 0.352 0.800 0.800 CB 1.125 Z: 6 3.330 1.747 0.644 0.163 0.600 0.200 N 1.303 Z: 7 7.304 1.732 0.535 0.805 0.833 0.833 CB 1.032 Z: 7 3.830 1.984 0.005 0.531 0.667 0.333 CB 1.141 Z: 8 3.707 1.758 0.229 0.214 0.714 0.429 CB 1.271 Z: 6 5.539 1.664 1.013 0.284 0.800 0.400 O 1.179 Z: 7 2.430 1.462 0.263 0.324 0.667 0.333 CB 0.978 Z: 6 7.016 1.734 0.745 0.441 0.800 0.400 N 1.378 Z: 7 4.416 1.519 0.318 0.345 0.833 0.667 O 1.279 Z: 6 4.370 1.670 0.136 0.433 0.800 0.400 O 1.379 Z: 6 2.099 1.670 0.072 0.345 0.800 0.600 CB 0.776 Z: 6 5.194 2.049 0.255 0.626 1.000 1.000 CB 0.802 5 residues pruned to eliminate duplicates Z: 8 2.837 1.599 -0.026 0.357 0.857 0.714 CB 0.937 Z: 6 5.932 1.474 0.529 0.709 1.000 0.800 CB 0.973 Z: 9 5.047 1.920 0.392 0.562 0.625 0.375 CB 1.006 9 residues pruned to eliminate duplicates Z: 6 2.222 1.258 0.411 0.408 0.600 0.400 CB 1.029 Z: 8 5.962 1.714 0.809 0.245 0.714 0.286 CB 1.366 Z: 6 2.702 1.325 0.594 0.464 0.800 0.800 CB 0.742 Z: 7 3.457 1.395 0.381 0.666 0.667 0.667 O 0.941 Z: 6 4.413 1.797 0.156 0.328 0.800 0.600 CB 1.434 Z: 9 9.246 1.943 0.188 0.549 0.750 0.375 O 1.801 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.017 1.467 0.508 0.530 0.833 0.333 CB 0.649 Z: 6 9.284 1.824 0.685 0.750 1.000 0.600 CB 1.081 6 residues pruned to eliminate duplicates Z: 7 9.915 1.807 0.362 0.819 1.000 0.833 CB 1.246 6 residues pruned to eliminate duplicates Z: 6 10.846 1.717 0.756 0.784 1.000 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 7 8.015 1.807 0.813 0.642 0.833 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 7 8.550 1.903 0.676 0.724 0.833 0.833 CB 1.073 7 residues pruned to eliminate duplicates Z: 8 9.317 2.058 0.435 0.524 0.857 0.571 CB 1.359 8 residues pruned to eliminate duplicates Z: 6 9.158 2.175 0.353 0.738 0.800 0.600 CB 1.404 6 residues pruned to eliminate duplicates Z: 10 6.745 2.005 0.456 0.375 0.667 0.333 CB 1.320 8 residues pruned to eliminate duplicates Z: 9 7.901 2.000 0.224 0.700 0.875 0.750 CB 1.087 9 residues pruned to eliminate duplicates Z: 13 5.162 1.614 0.520 0.285 0.667 0.250 CB 1.160 15 residues pruned to eliminate duplicates Z: 6 7.055 1.692 0.571 0.316 1.000 0.600 CB 1.456 8 residues pruned to eliminate duplicates Z: 9 2.961 1.680 0.058 0.324 0.625 0.500 O 1.143 Z: 9 9.797 1.672 0.375 0.746 1.000 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 8 7.995 1.739 0.203 0.756 1.000 0.857 CB 1.150 7 residues pruned to eliminate duplicates Z: 10 8.181 1.575 0.629 0.635 0.778 0.556 CB 1.203 10 residues pruned to eliminate duplicates Z: 8 5.635 1.632 0.418 0.517 0.714 0.429 CB 1.267 8 residues pruned to eliminate duplicates Z: 7 4.701 1.568 0.491 0.408 0.833 0.333 N 1.085 Z: 10 6.537 1.586 0.445 0.575 0.778 0.444 O 1.137 Z: 6 3.992 1.338 0.979 0.377 0.800 0.400 N 0.962 6 residues pruned to eliminate duplicates Z: 9 7.870 1.936 0.046 0.715 0.875 0.625 CB 1.292 7 residues pruned to eliminate duplicates Z: 9 8.870 1.842 0.292 0.666 0.875 0.250 CB 1.291 9 residues pruned to eliminate duplicates Z: 8 4.658 1.930 0.243 0.617 0.714 0.571 CB 0.920 8 residues pruned to eliminate duplicates Z: 11 9.476 1.793 0.335 0.661 1.000 0.400 CB 1.078 9 residues pruned to eliminate duplicates Z: 7 5.691 1.944 0.044 0.745 1.000 0.500 CB 0.919 7 residues pruned to eliminate duplicates Z: 8 6.251 1.917 0.402 0.568 1.000 0.286 CB 0.823 8 residues pruned to eliminate duplicates Z: 9 7.391 1.726 0.366 0.723 1.000 0.625 CB 0.906 9 residues pruned to eliminate duplicates Z: 6 6.159 1.797 0.189 0.516 1.000 0.600 O 1.268 Z: 7 6.452 1.734 0.399 0.475 0.833 0.333 O 1.337 7 residues pruned to eliminate duplicates Z: 6 5.535 1.760 0.683 0.632 0.600 0.400 N 1.230 5 residues pruned to eliminate duplicates Z: 8 4.648 1.778 0.197 0.564 0.571 0.429 O 1.357 Z: 7 5.012 1.883 0.108 0.567 0.667 0.000 O 1.378 7 residues pruned to eliminate duplicates Z: 7 3.778 1.800 0.394 0.349 0.500 0.333 O 1.447 7 residues pruned to eliminate duplicates Z: 6 5.456 1.727 0.898 0.659 0.800 0.200 O 0.803 6 residues pruned to eliminate duplicates Z: 8 3.848 1.793 0.258 0.306 0.571 0.429 O 1.400 7 residues pruned to eliminate duplicates Z: 8 6.516 1.355 0.716 0.617 1.000 0.714 N 0.949 Z: 10 5.961 1.783 0.670 0.488 0.778 0.111 CB 0.869 Z: 9 12.370 1.757 0.782 0.676 0.875 0.250 CB 1.357 18 residues pruned to eliminate duplicates Z: 10 16.412 1.871 0.629 0.805 1.000 0.444 CB 1.376 11 residues pruned to eliminate duplicates Z: 11 13.418 1.780 0.572 0.739 0.900 0.700 CB 1.360 11 residues pruned to eliminate duplicates Z: 8 8.668 1.962 0.278 0.558 0.857 0.286 CB 1.441 8 residues pruned to eliminate duplicates Z: 12 13.693 1.971 0.264 0.686 0.909 0.636 CB 1.536 10 residues pruned to eliminate duplicates Z: 9 13.216 1.902 0.787 0.741 0.750 0.625 CB 1.477 9 residues pruned to eliminate duplicates Z: 10 17.828 1.928 0.505 0.848 1.000 0.333 CB 1.519 11 residues pruned to eliminate duplicates Z: 15 10.981 1.711 0.255 0.678 0.929 0.571 CB 1.250 15 residues pruned to eliminate duplicates Z: 11 8.215 2.012 0.228 0.426 0.700 0.400 CB 1.623 20 residues pruned to eliminate duplicates Z: 7 8.447 2.181 -0.059 0.799 0.833 0.500 O 1.552 7 residues pruned to eliminate duplicates Z: 11 9.835 2.090 0.152 0.444 0.800 0.700 CB 1.711 11 residues pruned to eliminate duplicates Z: 8 16.552 2.102 0.478 0.755 1.000 0.571 CB 1.604 8 residues pruned to eliminate duplicates Z: 8 15.193 2.142 0.283 0.844 1.000 0.429 CB 1.555 8 residues pruned to eliminate duplicates Z: 16 7.475 1.876 0.237 0.391 0.667 0.267 CB 1.400 16 residues pruned to eliminate duplicates Z: 12 6.064 1.900 0.098 0.428 0.636 0.182 CB 1.485 12 residues pruned to eliminate duplicates Z: 8 5.332 1.858 0.206 0.352 0.714 0.571 CB 1.478 Z: 6 7.756 1.746 0.269 0.806 1.000 0.800 CB 1.198 6 residues pruned to eliminate duplicates Z: 9 9.408 1.575 0.706 0.744 0.750 0.375 CB 1.327 7 residues pruned to eliminate duplicates Z: 10 7.709 1.727 0.337 0.623 0.889 0.444 CB 1.115 9 residues pruned to eliminate duplicates Z: 9 7.234 1.727 0.351 0.590 0.875 0.375 CB 1.149 9 residues pruned to eliminate duplicates Z: 12 7.652 1.685 0.492 0.509 0.727 0.455 CB 1.251 12 residues pruned to eliminate duplicates Z: 10 5.348 1.727 0.248 0.332 0.778 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 6 3.256 1.590 0.353 0.248 0.600 0.400 CB 1.508 Z: 10 5.481 1.575 0.651 0.593 0.778 0.444 CB 0.827 6 residues pruned to eliminate duplicates Z: 8 2.276 1.850 -0.115 0.399 0.571 0.143 CB 1.023 8 residues pruned to eliminate duplicates Z: 7 4.605 1.940 0.041 0.335 0.667 0.333 CB 1.673 Z: 7 10.550 1.933 0.525 0.884 0.833 0.833 O 1.267 16 residues pruned to eliminate duplicates Z: 9 8.210 1.720 0.294 0.670 0.875 0.750 CB 1.274 9 residues pruned to eliminate duplicates Z: 10 10.314 1.870 0.444 0.427 0.889 0.444 CB 1.545 Z: 7 9.681 1.915 0.442 0.629 1.000 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 8 5.256 1.737 -0.263 0.560 1.000 0.286 N 1.465 Z: 6 4.720 1.469 0.028 0.556 1.000 0.400 O 1.325 5 residues pruned to eliminate duplicates Z: 6 3.341 1.302 0.296 0.560 0.800 0.600 N 1.044 5 residues pruned to eliminate duplicates Z: 8 8.956 1.479 0.807 0.646 0.857 0.571 O 1.289 Z: 9 8.495 1.925 0.320 0.527 0.750 0.375 CB 1.534 8 residues pruned to eliminate duplicates Z: 7 10.975 1.920 0.300 0.793 1.000 0.500 CB 1.388 7 residues pruned to eliminate duplicates Z: 6 5.817 2.087 -0.018 0.619 1.000 0.400 CB 1.135 6 residues pruned to eliminate duplicates Z: 6 14.918 2.244 1.609 0.414 0.600 0.400 N 2.080 Z: 7 21.221 2.292 1.256 0.606 1.000 0.500 CB 1.515 5 residues pruned to eliminate duplicates Z: 6 17.120 2.326 1.518 0.570 0.800 0.400 CB 1.527 6 residues pruned to eliminate duplicates Z: 11 9.781 2.062 -0.008 0.689 0.900 0.500 CB 1.413 11 residues pruned to eliminate duplicates Z: 7 9.881 1.804 0.713 0.522 0.833 0.333 CB 1.533 7 residues pruned to eliminate duplicates Z: 8 12.353 1.970 0.755 0.659 0.857 0.714 O 1.359 11 residues pruned to eliminate duplicates Z: 12 17.204 1.942 0.563 0.847 1.000 0.818 CB 1.269 8 residues pruned to eliminate duplicates Z: 10 13.337 1.939 0.737 0.774 0.778 0.667 CB 1.332 10 residues pruned to eliminate duplicates Z: 9 9.250 2.111 0.324 0.576 0.750 0.500 CB 1.450 9 residues pruned to eliminate duplicates Z: 13 11.694 1.959 0.427 0.580 0.917 0.583 CB 1.220 13 residues pruned to eliminate duplicates Z: 11 5.440 1.826 0.511 0.322 0.700 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 8 4.238 1.948 0.317 0.447 0.571 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 8 3.643 1.740 0.392 0.207 0.714 0.000 CB 1.125 196 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 6 E: 7 F: 7 G: 7 H: 10 I: 11 J: 10 K: 8 L: 11 M: 7 N: 8 O: 12 P: 9 Q: 11 R: 6 S: 8 T: 10 U: 9 V: 7 W: 12 CC for partial structure against native data = 13.93 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.612, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.718, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.676, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.668, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.663, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.658, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.654, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2021 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 504 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.111 2.012 0.489 0.604 0.833 0.667 N 1.349 B: 9 9.700 2.035 0.350 0.546 0.875 0.500 CB 1.363 C: 6 6.606 2.168 0.333 0.820 0.800 0.800 CB 0.968 6 residues pruned to eliminate duplicates D: 7 6.379 1.979 0.210 0.527 1.000 0.500 N 1.059 E: 7 4.509 1.648 0.973 0.296 0.500 0.167 N 1.422 F: 6 6.071 1.870 0.205 0.546 0.800 0.600 CB 1.441 G: 8 7.052 1.881 0.168 0.680 0.857 0.143 O 1.200 H: 10 3.960 1.677 0.043 0.534 0.778 0.556 CB 0.939 I: 6 6.866 1.557 0.556 0.691 0.800 0.800 N 1.331 J: 6 3.050 1.743 0.053 0.254 0.600 0.400 CB 1.642 K: 6 6.723 2.066 0.635 0.462 0.800 0.800 CB 1.157 L: 7 2.625 1.898 0.696 0.207 0.500 0.167 CB 0.941 M: 6 3.410 1.684 0.377 0.282 0.600 0.400 CB 1.401 N: 9 5.915 2.290 0.777 0.183 0.500 0.375 O 1.504 O: 7 10.121 1.737 0.778 0.489 0.833 0.500 N 1.623 P: 8 8.633 1.992 0.003 0.580 1.000 0.429 CB 1.513 8 residues pruned to eliminate duplicates Q: 7 5.039 1.834 -0.008 0.481 0.833 0.500 O 1.383 6 residues pruned to eliminate duplicates R: 7 5.044 2.158 0.267 0.503 0.500 0.333 CB 1.502 8 residues pruned to eliminate duplicates S: 9 5.096 1.679 -0.188 0.713 1.000 0.750 CB 1.089 T: 6 5.939 1.702 0.376 0.710 0.800 0.400 O 1.172 U: 12 6.936 1.677 0.111 0.558 0.909 0.727 CB 1.168 V: 6 6.499 1.951 0.580 0.232 0.800 0.400 N 1.610 W: 9 6.646 1.782 0.166 0.348 1.000 0.500 CB 1.334 X: 8 5.158 1.742 0.570 0.382 0.714 0.429 CB 1.131 Y: 6 4.802 1.783 0.393 0.581 0.600 0.400 CB 1.334 Z: 12 3.044 1.704 0.393 0.184 0.455 0.182 CB 1.244 Z: 8 6.678 1.972 -0.232 0.710 1.000 0.857 O 1.377 10 residues pruned to eliminate duplicates Z: 6 4.580 1.681 0.614 0.423 0.800 0.400 CB 1.022 Z: 10 5.037 1.942 -0.133 0.318 0.778 0.333 O 1.568 Z: 7 5.998 1.573 0.696 0.617 0.833 0.500 O 0.986 Z: 7 4.070 1.614 0.518 0.313 0.667 0.167 CB 1.251 Z: 10 2.511 1.480 0.218 0.264 0.667 0.444 CB 0.912 Z: 8 5.571 1.884 0.243 0.584 0.571 0.286 CB 1.452 Z: 10 7.527 1.957 0.011 0.484 0.778 0.333 CB 1.656 9 residues pruned to eliminate duplicates Z: 7 3.258 1.498 -0.065 0.380 0.833 0.667 N 1.295 Z: 7 3.209 1.440 0.595 0.435 0.500 0.333 O 1.220 8 1.912 1.685 0.429 0.116 0.429 0.143 O 1.137 ? Z: 9 11.363 1.793 0.465 0.763 0.875 0.875 O 1.383 7 residues pruned to eliminate duplicates Z: 12 12.804 1.740 0.249 0.641 1.000 0.545 O 1.557 10 residues pruned to eliminate duplicates Z: 6 3.485 1.772 0.336 0.293 0.600 0.600 N 1.384 Z: 8 11.280 2.076 0.449 0.532 0.857 0.429 O 1.602 Z: 6 10.472 2.125 0.674 0.428 0.800 0.400 O 1.773 Z: 11 10.020 1.796 0.704 0.458 0.800 0.500 N 1.351 8 residues pruned to eliminate duplicates Z: 8 3.688 1.768 0.353 0.243 0.571 0.286 O 1.372 8 residues pruned to eliminate duplicates Z: 9 5.064 1.385 0.630 0.678 1.000 0.500 CB 0.673 Z: 7 3.044 1.683 0.226 0.395 0.500 0.333 CB 1.345 Z: 8 2.845 1.515 0.552 0.227 0.571 0.286 N 1.102 Z: 7 8.101 1.823 0.378 0.478 0.833 0.500 N 1.615 6 1.558 1.290 -0.129 0.320 0.800 0.200 C 0.945 ? Z: 6 4.050 1.670 0.412 0.382 0.800 0.600 CB 1.089 Z: 8 3.952 1.379 0.187 0.415 0.857 0.571 CB 1.164 Z: 9 3.844 1.642 0.405 0.193 0.625 0.375 N 1.360 Z: 7 3.640 1.365 0.550 0.515 0.833 0.667 CB 0.830 Z: 7 3.536 1.778 0.172 0.203 0.833 0.333 CB 1.182 Z: 10 3.228 1.845 0.426 0.181 0.444 0.222 CB 1.351 Z: 6 3.573 1.431 0.055 0.606 1.000 1.000 CB 0.957 Z: 6 3.127 1.401 0.357 0.406 0.800 0.600 N 1.014 Z: 7 2.177 1.366 0.342 0.348 0.500 0.333 N 1.143 Z: 11 2.673 1.847 -0.116 0.150 0.600 0.100 CB 1.328 11 residues pruned to eliminate duplicates Z: 8 3.108 1.732 0.330 0.332 0.429 0.143 CB 1.429 Z: 6 2.788 1.396 0.007 0.351 0.800 0.600 C 1.303 Z: 6 3.530 1.485 -0.217 0.657 1.000 0.400 CB 1.174 Z: 7 3.840 1.517 0.382 0.543 0.833 0.500 CB 0.861 5 residues pruned to eliminate duplicates 6 1.469 1.122 0.457 0.292 0.600 0.200 N 0.846 ? Z: 7 2.471 1.280 0.426 0.277 0.833 0.500 CB 0.853 Z: 8 2.224 0.758 0.681 0.715 0.857 0.429 O 0.633 Z: 10 8.079 2.035 0.578 0.462 0.667 0.444 CB 1.308 9 residues pruned to eliminate duplicates 6 1.385 1.314 0.421 0.348 0.600 0.400 N 0.652 ? Z: 6 2.358 2.161 -0.512 0.588 0.800 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 7 3.005 1.238 0.588 0.253 0.833 0.333 CB 0.995 Z: 7 4.437 2.036 0.742 0.227 0.667 0.167 N 1.054 Z: 7 4.303 1.499 0.805 0.443 1.000 0.500 N 0.689 8 1.534 1.820 0.123 0.071 0.571 0.571 CB 0.869 ? Z: 6 2.450 1.280 0.227 0.418 0.800 0.800 CB 0.950 Z: 6 4.104 1.706 0.249 0.387 1.000 0.400 N 0.972 Z: 7 2.606 1.536 0.276 0.378 0.500 0.500 CB 1.237 4 residues pruned to eliminate duplicates 6 1.874 1.226 0.210 0.233 1.000 0.200 CB 0.771 ? 6 1.794 1.387 -0.027 0.297 0.600 0.400 O 1.244 ? 7 0.858 1.322 0.581 0.243 0.333 0.333 CB 0.677 ? Z: 7 12.233 2.014 0.351 0.769 1.000 0.833 CB 1.446 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.774 1.883 0.081 0.219 0.667 0.333 O 1.579 Z: 6 3.503 1.830 0.003 0.291 0.800 0.400 CB 1.349 Z: 6 11.624 1.764 0.497 0.804 1.000 0.600 CB 1.510 Z: 7 8.526 1.759 0.613 0.712 0.833 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 6 2.255 1.573 0.146 0.296 0.600 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 7 3.112 1.491 0.354 0.276 0.667 0.167 CB 1.216 6 residues pruned to eliminate duplicates Z: 7 6.107 1.605 0.451 0.720 0.833 0.500 CB 1.053 Z: 7 7.092 1.580 0.346 0.764 1.000 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 10 5.665 1.493 0.460 0.417 0.889 0.333 CB 1.063 Z: 6 5.846 1.385 1.015 0.803 1.000 0.800 CB 0.719 Z: 6 6.204 1.682 0.645 0.826 1.000 1.000 CB 0.756 Z: 6 3.977 1.575 0.540 0.612 0.800 0.800 CB 0.824 6 residues pruned to eliminate duplicates Z: 7 5.660 1.684 0.715 0.759 0.667 0.667 CB 0.953 6 residues pruned to eliminate duplicates Z: 8 5.541 2.201 -0.152 0.454 0.714 0.429 CB 1.646 8 residues pruned to eliminate duplicates Z: 7 8.042 2.310 0.126 0.644 0.667 0.667 CB 1.655 7 residues pruned to eliminate duplicates Z: 7 8.060 2.345 0.242 0.525 0.667 0.333 CB 1.653 8 residues pruned to eliminate duplicates Z: 10 10.043 2.041 0.339 0.621 0.889 0.444 CB 1.229 9 residues pruned to eliminate duplicates Z: 9 13.281 1.890 0.526 0.756 0.875 0.500 CB 1.481 9 residues pruned to eliminate duplicates Z: 8 11.378 2.134 0.356 0.831 0.857 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 9 3.539 1.496 0.333 0.172 0.875 0.500 CB 1.067 Z: 6 2.093 1.430 0.625 0.126 0.600 0.400 N 1.073 6 residues pruned to eliminate duplicates Z: 6 2.570 1.371 0.202 0.438 0.600 0.400 O 1.239 Z: 6 2.717 1.121 0.629 0.403 0.800 0.600 N 0.921 6 residues pruned to eliminate duplicates Z: 9 6.464 1.523 0.431 0.705 0.875 0.500 CB 0.995 Z: 10 5.278 1.598 0.301 0.601 0.778 0.444 CB 0.988 10 residues pruned to eliminate duplicates Z: 8 7.133 1.622 0.569 0.518 0.857 0.714 O 1.213 7 residues pruned to eliminate duplicates Z: 7 7.542 1.660 0.561 0.505 0.833 0.333 O 1.419 7 residues pruned to eliminate duplicates Z: 8 5.804 1.546 0.686 0.426 0.714 0.286 O 1.273 8 residues pruned to eliminate duplicates Z: 6 2.579 1.607 0.681 0.481 0.400 0.400 N 1.088 6 residues pruned to eliminate duplicates Z: 8 6.197 1.584 0.473 0.504 0.857 0.286 N 1.166 Z: 7 5.746 1.680 0.459 0.503 0.667 0.333 N 1.431 7 residues pruned to eliminate duplicates Z: 7 3.784 1.855 0.180 0.377 0.667 0.667 CB 1.207 Z: 8 11.188 1.912 0.419 0.711 1.000 0.714 CB 1.287 Z: 8 6.570 1.629 0.395 0.692 0.857 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 9 6.654 1.762 0.385 0.667 0.750 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 7 4.900 1.635 1.053 0.478 0.667 0.167 CB 0.913 6 residues pruned to eliminate duplicates Z: 8 7.628 1.844 0.422 0.741 0.857 0.429 CB 1.033 8 residues pruned to eliminate duplicates Z: 9 6.233 1.646 0.677 0.492 0.750 0.125 CB 1.073 7 residues pruned to eliminate duplicates Z: 11 5.436 1.607 0.656 0.242 0.700 0.100 O 1.243 11 residues pruned to eliminate duplicates Z: 7 4.824 1.725 0.349 0.334 1.000 0.333 N 1.015 7 residues pruned to eliminate duplicates Z: 8 4.165 1.518 0.298 0.282 0.857 0.286 O 1.191 Z: 6 4.755 1.544 0.390 0.651 0.800 0.400 CB 1.076 6 residues pruned to eliminate duplicates Z: 6 2.617 1.431 0.524 0.259 0.800 0.200 CB 0.883 5 residues pruned to eliminate duplicates Z: 7 2.529 1.481 0.274 0.437 0.500 0.333 O 1.168 Z: 6 2.821 1.365 0.921 0.254 0.800 0.600 O 0.798 Z: 8 9.480 1.826 0.480 0.669 0.857 0.429 CB 1.324 16 residues pruned to eliminate duplicates Z: 9 9.576 1.629 0.571 0.788 0.875 0.625 CB 1.174 8 residues pruned to eliminate duplicates Z: 8 14.736 2.007 0.590 0.813 1.000 0.143 CB 1.329 8 residues pruned to eliminate duplicates Z: 8 5.705 1.884 0.854 0.549 0.429 0.143 CB 1.373 8 residues pruned to eliminate duplicates Z: 10 11.251 1.936 0.454 0.647 0.778 0.444 CB 1.492 10 residues pruned to eliminate duplicates Z: 12 15.846 1.845 0.622 0.605 0.909 0.545 CB 1.590 12 residues pruned to eliminate duplicates Z: 9 11.242 1.914 0.251 0.653 0.875 0.500 CB 1.646 9 residues pruned to eliminate duplicates Z: 13 11.095 1.924 0.289 0.585 0.833 0.500 CB 1.429 10 residues pruned to eliminate duplicates Z: 12 12.372 1.879 0.459 0.697 0.909 0.727 CB 1.249 12 residues pruned to eliminate duplicates Z: 7 12.118 2.147 0.088 0.701 1.000 0.500 CB 1.763 9 residues pruned to eliminate duplicates Z: 8 8.924 1.984 0.212 0.782 0.714 0.571 O 1.531 8 residues pruned to eliminate duplicates Z: 16 8.077 1.694 0.221 0.393 0.800 0.667 O 1.411 11 residues pruned to eliminate duplicates Z: 9 14.116 1.946 0.319 0.684 1.000 0.500 O 1.642 7 residues pruned to eliminate duplicates Z: 8 11.901 1.937 0.384 0.716 0.857 0.571 O 1.609 8 residues pruned to eliminate duplicates Z: 15 8.907 1.717 0.346 0.488 0.714 0.429 N 1.460 15 residues pruned to eliminate duplicates Z: 8 3.931 1.818 0.324 0.220 0.857 0.571 CB 1.000 Z: 8 5.222 1.651 0.358 0.607 0.857 0.714 CB 0.928 Z: 8 7.113 1.530 0.742 0.468 0.857 0.714 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 5.471 1.653 0.515 0.685 0.800 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 10 4.677 1.537 0.411 0.376 0.667 0.222 CB 1.231 Z: 11 4.796 1.647 0.659 0.553 0.600 0.400 CB 0.879 19 residues pruned to eliminate duplicates Z: 7 5.678 1.345 0.692 0.479 1.000 0.333 O 1.041 Z: 8 3.810 1.632 -0.202 0.660 0.857 0.429 O 1.112 Z: 6 3.116 1.606 -0.040 0.593 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates Z: 7 6.433 1.625 0.747 0.636 0.667 0.333 CB 1.222 Z: 8 7.912 1.656 0.481 0.700 1.000 0.571 CB 1.016 7 residues pruned to eliminate duplicates Z: 8 10.410 1.881 0.489 0.650 0.857 0.571 CB 1.426 8 residues pruned to eliminate duplicates Z: 7 9.700 1.873 0.209 0.758 1.000 0.667 CB 1.391 8 residues pruned to eliminate duplicates Z: 7 3.251 1.515 0.276 0.621 0.833 0.500 CB 0.735 5 residues pruned to eliminate duplicates Z: 6 8.882 2.613 0.564 0.389 0.600 0.200 O 1.822 Z: 6 14.580 2.277 0.610 0.657 0.800 0.600 CB 1.921 5 residues pruned to eliminate duplicates Z: 10 15.485 2.020 0.441 0.801 1.000 0.556 CB 1.363 Z: 10 13.263 1.996 0.393 0.756 0.889 0.556 CB 1.425 10 residues pruned to eliminate duplicates Z: 9 12.435 2.199 0.592 0.704 0.625 0.250 CB 1.668 9 residues pruned to eliminate duplicates Z: 9 8.176 1.864 0.608 0.592 0.625 0.625 CB 1.412 9 residues pruned to eliminate duplicates Z: 11 13.703 2.027 0.529 0.579 0.900 0.300 CB 1.440 11 residues pruned to eliminate duplicates Z: 9 7.469 2.130 0.331 0.577 0.750 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 6 4.144 1.990 0.239 0.611 0.600 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 11 8.813 1.958 0.271 0.487 0.800 0.600 N 1.419 Z: 9 5.853 1.849 0.060 0.811 1.000 0.625 CB 0.805 8 residues pruned to eliminate duplicates 191 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 12 D: 8 E: 6 F: 7 G: 6 H: 8 I: 7 J: 7 K: 9 L: 9 M: 10 N: 11 O: 9 P: 6 Q: 13 R: 15 S: 8 T: 9 U: 7 V: 10 CC for partial structure against native data = 15.79 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.590, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.700, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.658, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.653, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.649, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.645, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1993 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 495 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.442 2.164 0.224 0.606 1.000 0.400 N 1.748 B: 7 5.598 1.790 0.107 0.383 1.000 0.833 CB 1.306 C: 6 7.578 2.108 0.132 0.646 0.800 0.600 CB 1.549 D: 18 6.956 1.729 0.229 0.359 0.706 0.412 CB 1.309 6 residues pruned to eliminate duplicates E: 6 3.390 2.080 -0.168 0.804 0.800 0.800 CB 0.840 F: 8 9.394 2.216 0.581 0.378 0.714 0.429 CB 1.616 G: 6 10.995 2.103 0.099 0.846 1.000 1.000 CB 1.581 H: 7 4.350 1.688 0.351 0.491 0.667 0.167 CB 1.179 I: 9 8.290 1.922 0.412 0.472 0.750 0.500 N 1.481 J: 8 3.921 1.711 0.303 0.299 0.714 0.429 CB 1.165 K: 6 6.269 1.645 0.720 0.779 0.800 0.600 CB 0.968 L: 14 7.836 1.676 0.428 0.354 0.846 0.538 CB 1.257 M: 7 2.826 1.576 0.337 0.291 0.500 0.333 CB 1.384 N: 6 3.122 1.919 -0.059 0.480 0.600 0.600 CB 1.315 O: 10 9.002 1.988 0.177 0.646 0.778 0.333 O 1.438 P: 6 5.237 1.900 0.154 0.349 0.800 0.400 CB 1.574 Q: 9 8.907 1.982 0.098 0.779 0.875 0.750 CB 1.293 R: 8 7.331 2.131 -0.234 0.786 1.000 0.857 CB 1.321 8 residues pruned to eliminate duplicates S: 9 5.102 1.591 0.375 0.201 0.875 0.500 CB 1.344 T: 8 8.010 2.117 -0.297 0.728 1.000 0.857 CB 1.658 U: 8 8.676 1.810 0.602 0.430 0.714 0.286 N 1.702 V: 10 2.330 1.337 0.916 0.086 0.667 0.111 CB 0.776 W: 11 9.606 1.573 0.806 0.776 0.900 0.400 CB 0.931 X: 11 8.920 1.988 0.046 0.609 0.800 0.700 CB 1.528 8 residues pruned to eliminate duplicates Y: 6 3.830 1.477 0.411 0.472 0.800 0.800 O 1.056 Z: 8 5.433 1.454 0.564 0.444 0.714 0.571 CB 1.338 4 residues pruned to eliminate duplicates Z: 7 4.575 1.904 0.449 0.249 0.667 0.333 CB 1.356 Z: 9 13.541 2.085 0.467 0.776 0.875 0.875 CB 1.403 Z: 7 3.738 1.705 0.189 0.696 0.667 0.500 CB 0.944 7 residues pruned to eliminate duplicates Z: 10 3.757 1.615 0.234 0.240 0.667 0.222 N 1.275 Z: 9 9.847 1.653 0.589 0.690 0.875 0.500 O 1.273 Z: 6 4.256 1.956 0.077 0.460 0.600 0.400 N 1.570 5 residues pruned to eliminate duplicates Z: 8 4.153 1.872 -0.249 0.325 0.857 0.429 N 1.580 Z: 6 2.512 1.607 0.167 0.284 0.600 0.600 O 1.273 Z: 11 10.604 1.788 0.280 0.663 0.900 0.600 CB 1.400 Z: 7 6.832 1.850 0.484 0.770 0.667 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 9 9.532 1.821 0.640 0.723 0.750 0.375 CB 1.230 9 residues pruned to eliminate duplicates Z: 7 6.115 1.768 0.117 0.546 0.833 0.833 O 1.450 Z: 6 3.490 1.816 0.008 0.748 1.000 0.800 CB 0.683 Z: 14 6.476 1.752 0.242 0.496 0.692 0.308 CB 1.197 8 residues pruned to eliminate duplicates 6 1.863 1.468 0.143 0.284 0.600 0.400 CB 1.055 ? Z: 13 4.389 1.650 0.160 0.254 0.667 0.417 CB 1.316 Z: 6 4.413 1.590 0.594 0.300 0.800 0.400 N 1.218 Z: 7 8.681 1.655 0.516 0.678 0.833 0.833 N 1.440 7 residues pruned to eliminate duplicates Z: 8 5.081 1.412 0.634 0.496 0.714 0.429 N 1.170 Z: 8 5.294 1.909 0.377 0.362 0.714 0.429 CB 1.236 Z: 10 4.769 1.705 0.072 0.258 0.889 0.444 CB 1.290 10 residues pruned to eliminate duplicates Z: 8 3.159 1.542 -0.120 0.218 1.000 0.571 CB 1.226 Z: 9 4.348 1.505 0.284 0.737 0.750 0.750 CB 0.857 9 residues pruned to eliminate duplicates Z: 8 4.612 1.616 0.795 0.443 0.571 0.429 N 1.115 8 residues pruned to eliminate duplicates Z: 8 7.876 2.087 -0.175 0.627 0.857 0.571 O 1.790 8 residues pruned to eliminate duplicates Z: 6 2.296 1.944 0.376 0.324 0.400 0.400 CB 1.165 Z: 10 3.991 1.476 0.195 0.697 0.778 0.556 CB 0.810 18 residues pruned to eliminate duplicates Z: 11 3.354 1.617 0.040 0.276 0.800 0.300 CB 1.015 7 1.850 1.556 0.221 0.381 0.500 0.333 CB 0.901 ? Z: 6 3.197 1.536 -0.070 0.430 0.800 0.600 CA 1.346 Z: 6 8.129 1.803 0.082 0.666 1.000 0.600 CB 1.598 Z: 6 3.156 1.646 0.120 0.263 0.800 0.400 CB 1.255 Z: 7 2.612 1.872 0.084 0.272 0.500 0.333 CB 1.361 Z: 7 12.493 1.941 0.241 0.887 1.000 1.000 CB 1.526 Z: 7 6.813 2.013 0.083 0.755 0.833 0.667 CB 1.220 Z: 7 2.523 1.609 0.202 0.424 0.500 0.500 CB 1.153 Z: 11 6.268 1.501 0.363 0.482 0.800 0.600 CB 1.234 Z: 7 4.247 1.503 0.360 0.245 1.000 0.500 O 1.139 Z: 9 4.969 1.869 0.064 0.423 0.750 0.500 CB 1.277 7 residues pruned to eliminate duplicates Z: 6 4.248 1.221 0.778 0.790 0.800 0.200 N 0.848 Z: 9 4.921 1.316 0.570 0.370 0.875 0.625 O 1.106 Z: 15 3.853 1.632 0.259 0.180 0.643 0.143 CB 1.146 15 residues pruned to eliminate duplicates Z: 7 5.947 1.761 0.156 0.646 0.833 0.667 CB 1.249 Z: 6 4.080 1.855 0.313 0.410 0.800 0.400 CB 1.029 Z: 9 9.819 1.655 1.101 0.448 0.875 0.250 N 1.204 Z: 6 3.353 1.445 0.128 0.480 0.800 0.600 CB 1.173 Z: 8 4.428 1.831 0.108 0.402 0.714 0.714 CB 1.281 8 residues pruned to eliminate duplicates Z: 6 2.461 1.662 0.467 0.100 0.600 0.400 CA 1.254 Z: 9 3.173 1.322 0.467 0.299 0.750 0.250 N 0.965 6 1.377 1.457 -0.012 0.220 0.600 0.200 CB 0.990 ? 6 1.224 1.609 0.455 0.103 0.600 0.000 CB 0.646 ? Z: 6 2.547 1.345 0.196 0.314 0.800 0.600 CB 1.087 Z: 13 7.737 1.603 0.636 0.366 0.750 0.750 CB 1.311 7 residues pruned to eliminate duplicates Z: 7 2.807 1.734 0.438 0.356 0.667 0.667 CB 0.805 Z: 6 6.572 1.639 0.551 0.440 0.800 0.400 CA 1.538 Z: 6 3.889 1.523 0.344 0.392 0.800 0.600 CB 1.191 Z: 9 3.186 1.675 0.362 0.280 0.625 0.500 O 1.014 Z: 7 3.477 1.399 0.384 0.355 0.667 0.333 CB 1.286 Z: 11 9.686 1.868 0.532 0.753 0.800 0.500 CB 1.068 21 residues pruned to eliminate duplicates Z: 8 3.910 1.506 0.305 0.383 0.714 0.429 O 1.192 Z: 7 4.121 1.400 0.336 0.552 0.833 0.333 N 1.025 Z: 6 8.145 2.218 0.106 0.821 0.800 0.800 O 1.404 6 residues pruned to eliminate duplicates Z: 10 2.678 1.715 0.187 0.259 0.556 0.111 CB 1.041 Z: 7 4.106 1.401 0.369 0.502 0.833 0.333 CB 1.046 Z: 7 6.992 1.986 0.323 0.671 0.833 0.833 CB 1.114 Z: 14 8.482 1.718 0.403 0.362 0.769 0.462 CB 1.472 Z: 6 3.158 1.551 -0.048 0.471 0.800 0.600 N 1.231 8 residues pruned to eliminate duplicates Z: 6 3.151 1.694 -0.225 0.526 0.800 0.400 O 1.307 Z: 10 4.955 1.456 0.613 0.297 0.778 0.444 N 1.135 Z: 6 2.647 1.096 0.351 0.592 1.000 0.800 N 0.732 7 1.919 1.272 0.315 0.152 0.667 0.167 O 1.078 ? Z: 10 8.547 1.867 0.523 0.344 0.778 0.444 CB 1.526 Z: 11 5.741 1.681 0.961 0.133 0.600 0.400 O 1.450 Z: 8 5.311 1.659 0.312 0.588 0.857 0.571 O 0.988 Using tripeptides from previous cycle as seeds Z: 12 6.185 1.704 0.117 0.339 0.818 0.455 CB 1.427 12 residues pruned to eliminate duplicates Z: 13 4.389 1.598 0.297 0.250 0.667 0.333 O 1.224 13 residues pruned to eliminate duplicates Z: 6 4.713 1.548 0.333 0.581 0.800 0.400 O 1.180 Z: 6 3.488 1.640 0.126 0.296 0.800 0.600 O 1.327 Z: 7 4.457 1.522 0.233 0.445 0.833 0.333 O 1.231 5 residues pruned to eliminate duplicates Z: 6 5.129 1.575 0.375 0.450 0.800 0.600 N 1.394 Z: 6 9.683 1.835 0.165 0.793 1.000 0.800 CB 1.567 Z: 7 9.090 1.833 0.687 0.741 0.833 0.667 CB 1.160 7 residues pruned to eliminate duplicates Z: 6 8.151 1.528 0.418 0.817 1.000 0.600 CB 1.277 6 residues pruned to eliminate duplicates Z: 8 3.461 1.662 0.852 0.207 0.571 0.286 N 1.053 8 residues pruned to eliminate duplicates Z: 7 2.461 1.543 0.303 0.234 0.667 0.333 CB 1.022 8 residues pruned to eliminate duplicates Z: 7 8.620 1.742 0.282 0.891 1.000 1.000 O 1.134 Z: 8 8.817 1.556 0.495 0.814 1.000 0.571 O 1.091 8 residues pruned to eliminate duplicates Z: 6 8.598 1.912 0.379 0.595 1.000 0.400 CB 1.332 6 residues pruned to eliminate duplicates Z: 7 2.353 1.479 0.804 0.244 0.667 0.000 O 0.725 Z: 7 10.507 1.620 0.887 0.884 1.000 1.000 CB 1.014 Z: 7 9.036 1.642 0.651 0.874 1.000 0.833 CB 0.991 7 residues pruned to eliminate duplicates Z: 6 5.614 1.843 0.213 0.787 1.000 0.800 CB 0.873 6 residues pruned to eliminate duplicates Z: 6 7.633 2.032 0.173 0.687 1.000 0.800 CB 1.207 6 residues pruned to eliminate duplicates Z: 6 7.999 1.865 0.605 0.854 1.000 0.800 CB 0.883 6 residues pruned to eliminate duplicates Z: 6 14.075 2.352 0.332 0.816 0.800 0.600 O 1.907 6 residues pruned to eliminate duplicates Z: 8 10.008 2.185 0.460 0.644 0.714 0.714 CB 1.451 8 residues pruned to eliminate duplicates Z: 7 15.289 2.327 0.431 0.713 0.833 0.667 CB 1.854 6 residues pruned to eliminate duplicates Z: 9 8.483 2.044 0.431 0.662 0.625 0.625 CB 1.412 9 residues pruned to eliminate duplicates Z: 9 5.711 2.145 0.306 0.370 0.625 0.250 CB 1.326 6 residues pruned to eliminate duplicates Z: 11 15.286 1.915 0.643 0.763 0.900 0.500 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 14.469 2.042 0.609 0.751 0.778 0.667 CB 1.509 10 residues pruned to eliminate duplicates Z: 6 2.351 1.952 0.277 0.106 0.400 0.200 CB 1.740 Z: 7 3.411 1.908 0.025 0.265 0.667 0.667 CB 1.396 6 residues pruned to eliminate duplicates Z: 9 5.064 1.559 0.225 0.679 0.750 0.625 O 1.059 9 residues pruned to eliminate duplicates Z: 7 5.169 1.555 0.419 0.538 0.833 0.667 CB 1.106 Z: 9 7.296 1.535 0.647 0.562 0.875 0.625 CB 1.098 14 residues pruned to eliminate duplicates Z: 8 5.393 1.643 0.270 0.516 0.857 0.429 CB 1.122 8 residues pruned to eliminate duplicates Z: 9 5.277 1.720 0.033 0.458 0.875 0.375 CB 1.252 9 residues pruned to eliminate duplicates Z: 7 4.754 2.072 -0.181 0.570 0.833 0.667 CB 1.283 7 residues pruned to eliminate duplicates Z: 8 6.695 1.885 0.077 0.699 0.857 0.857 CB 1.213 8 residues pruned to eliminate duplicates Z: 7 7.933 1.975 0.096 0.659 1.000 0.500 CB 1.292 8 residues pruned to eliminate duplicates Z: 13 10.699 1.846 0.051 0.591 1.000 0.333 CB 1.460 8 residues pruned to eliminate duplicates Z: 12 5.699 1.741 -0.047 0.565 0.818 0.364 CB 1.188 12 residues pruned to eliminate duplicates Z: 12 8.727 1.937 0.381 0.578 0.727 0.455 CB 1.256 22 residues pruned to eliminate duplicates Z: 8 7.310 2.054 0.482 0.689 0.857 0.714 CB 0.890 8 residues pruned to eliminate duplicates Z: 11 7.825 1.735 0.246 0.601 0.900 0.300 CB 1.156 11 residues pruned to eliminate duplicates Z: 9 5.470 1.653 0.628 0.435 0.750 0.125 N 1.025 Z: 9 4.540 1.736 0.171 0.539 0.625 0.375 CB 1.215 Z: 11 8.986 1.551 0.588 0.495 0.900 0.700 O 1.288 15 residues pruned to eliminate duplicates Z: 7 7.361 1.759 0.266 0.612 1.000 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 6 5.887 2.016 0.143 0.493 0.800 0.400 CB 1.438 6 residues pruned to eliminate duplicates Z: 7 3.242 1.890 -0.058 0.355 0.667 0.167 CB 1.305 Z: 6 5.475 1.775 0.423 0.339 0.800 0.600 CB 1.445 Z: 6 7.273 1.846 0.856 0.353 0.800 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 9 14.353 2.152 0.420 0.725 0.875 0.500 CB 1.549 9 residues pruned to eliminate duplicates Z: 12 8.564 2.032 0.309 0.526 0.818 0.455 CB 1.157 12 residues pruned to eliminate duplicates Z: 8 10.371 2.110 0.161 0.620 0.857 0.143 N 1.667 8 residues pruned to eliminate duplicates Z: 10 13.959 2.049 0.598 0.751 0.778 0.556 CB 1.460 10 residues pruned to eliminate duplicates Z: 10 18.570 2.100 0.545 0.782 1.000 0.667 CB 1.488 10 residues pruned to eliminate duplicates Z: 12 11.403 1.907 0.378 0.685 0.818 0.364 CB 1.350 12 residues pruned to eliminate duplicates Z: 7 10.182 1.983 0.261 0.597 1.000 0.500 CB 1.516 7 residues pruned to eliminate duplicates Z: 10 11.110 1.972 0.321 0.540 0.889 0.444 CB 1.538 10 residues pruned to eliminate duplicates Z: 7 6.552 1.889 0.182 0.542 1.000 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 10 10.340 2.095 0.236 0.564 0.889 0.556 CB 1.408 8 residues pruned to eliminate duplicates Z: 12 10.862 2.007 0.602 0.674 0.818 0.545 CB 1.061 12 residues pruned to eliminate duplicates Z: 15 9.371 1.770 0.363 0.342 0.857 0.429 CB 1.440 19 residues pruned to eliminate duplicates Z: 10 12.896 1.990 0.155 0.738 1.000 0.778 CB 1.510 13 residues pruned to eliminate duplicates Z: 10 12.806 2.030 0.211 0.848 1.000 0.889 CB 1.288 15 residues pruned to eliminate duplicates Z: 10 9.915 1.970 0.233 0.685 0.889 0.667 CB 1.292 10 residues pruned to eliminate duplicates Z: 11 13.667 2.110 0.104 0.604 1.000 0.600 CB 1.679 11 residues pruned to eliminate duplicates Z: 10 10.329 2.083 0.252 0.572 0.778 0.667 CB 1.584 10 residues pruned to eliminate duplicates Z: 12 10.161 1.929 0.214 0.647 0.909 0.364 CB 1.254 10 residues pruned to eliminate duplicates Z: 9 14.882 1.976 0.429 0.748 1.000 0.625 O 1.494 9 residues pruned to eliminate duplicates Z: 18 9.739 1.843 0.149 0.412 0.882 0.529 CB 1.387 18 residues pruned to eliminate duplicates Z: 11 12.703 2.043 0.074 0.711 0.900 0.800 CB 1.680 11 residues pruned to eliminate duplicates Z: 14 5.380 1.764 0.105 0.350 0.692 0.385 N 1.301 14 residues pruned to eliminate duplicates Z: 7 3.709 1.875 0.027 0.472 0.667 0.000 CB 1.214 8 residues pruned to eliminate duplicates Z: 6 5.954 1.757 0.008 0.585 1.000 0.000 CB 1.385 7 residues pruned to eliminate duplicates Z: 6 5.335 1.750 -0.112 0.593 1.000 0.400 CB 1.406 5 residues pruned to eliminate duplicates Z: 7 5.473 1.582 0.103 0.771 1.000 0.667 O 1.008 5 residues pruned to eliminate duplicates Z: 6 2.319 1.712 -0.367 0.778 0.800 0.600 O 0.936 6 residues pruned to eliminate duplicates Z: 9 6.696 1.730 0.259 0.510 0.875 0.625 CB 1.230 Z: 9 8.251 1.726 0.382 0.670 0.875 0.625 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 6.642 1.921 0.313 0.703 0.800 0.600 CB 1.224 6 residues pruned to eliminate duplicates Z: 6 7.124 1.909 0.290 0.638 1.000 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 6 3.222 1.569 0.277 0.465 1.000 0.400 CB 0.745 3 residues pruned to eliminate duplicates Z: 6 5.994 2.456 0.586 0.289 0.600 0.400 CB 1.454 Z: 6 7.235 2.424 -0.032 0.533 0.800 0.200 CB 1.669 4 residues pruned to eliminate duplicates Z: 10 12.151 2.011 0.354 0.671 0.889 0.556 O 1.429 Z: 14 10.328 1.856 0.327 0.660 0.846 0.462 CB 1.185 20 residues pruned to eliminate duplicates Z: 10 11.536 1.926 0.277 0.789 0.889 0.778 CB 1.364 11 residues pruned to eliminate duplicates Z: 12 9.858 2.002 0.192 0.709 0.818 0.727 CB 1.258 12 residues pruned to eliminate duplicates Z: 13 9.751 1.871 0.255 0.621 0.833 0.333 CB 1.283 13 residues pruned to eliminate duplicates Z: 8 6.643 1.911 0.295 0.465 0.857 0.429 CB 1.227 8 residues pruned to eliminate duplicates Z: 10 6.304 2.050 0.264 0.340 0.778 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 9 5.875 1.864 0.139 0.287 0.750 0.500 N 1.658 9 residues pruned to eliminate duplicates 195 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 9 E: 13 F: 6 G: 7 H: 7 I: 11 J: 7 K: 9 L: 12 M: 11 N: 12 O: 20 P: 9 Q: 13 R: 13 S: 12 CC for partial structure against native data = 13.60 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.574, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.655, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.636, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2029 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 515 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.008 1.814 -0.027 0.201 0.750 0.375 CB 1.527 B: 8 13.553 1.920 0.576 0.840 1.000 0.857 CB 1.264 C: 6 8.297 2.292 -0.034 0.730 0.800 0.800 CB 1.705 6 residues pruned to eliminate duplicates D: 13 9.881 2.074 0.281 0.469 0.750 0.500 CB 1.478 E: 10 13.478 1.763 0.721 0.728 1.000 0.667 CB 1.206 F: 8 3.331 1.747 -0.019 0.252 0.857 0.571 CB 1.140 G: 7 3.321 1.638 0.476 0.255 0.500 0.500 CB 1.486 H: 6 5.667 1.894 0.435 0.674 0.800 0.600 CB 0.993 I: 8 4.131 1.833 0.149 0.321 0.571 0.429 CB 1.580 J: 8 3.907 1.666 0.271 0.292 0.714 0.286 CB 1.234 K: 6 4.473 1.791 0.404 0.312 0.800 0.400 O 1.225 L: 6 6.720 1.714 0.446 0.853 1.000 0.600 CB 0.897 M: 7 5.877 1.970 0.281 0.572 0.833 0.667 CB 1.065 N: 7 3.732 1.955 0.508 0.083 0.667 0.167 CB 1.329 O: 6 4.547 1.602 0.376 0.352 0.800 0.600 CA 1.353 P: 8 10.683 1.991 0.758 0.804 1.000 0.429 CB 0.884 6 1.361 1.761 0.031 0.423 0.600 0.400 CB 0.605 ? Q: 9 3.740 1.625 0.011 0.177 0.875 0.500 O 1.359 6 1.244 1.762 0.623 0.133 0.600 0.000 CB 0.512 ? R: 7 7.948 1.905 0.340 0.475 0.833 0.500 N 1.565 S: 8 8.505 1.973 0.506 0.391 0.857 0.429 CB 1.417 T: 6 4.354 1.724 0.089 0.296 1.000 0.400 CB 1.302 U: 9 3.342 1.691 0.235 0.159 0.625 0.250 CB 1.375 4 residues pruned to eliminate duplicates V: 13 6.164 1.783 0.289 0.321 0.667 0.417 CB 1.415 W: 6 5.290 1.567 0.471 0.382 1.000 0.600 N 1.163 X: 7 10.459 2.232 0.417 0.742 0.667 0.500 CB 1.630 Y: 8 3.582 1.862 -0.096 0.327 0.714 0.571 CB 1.361 Z: 8 12.664 1.920 0.590 0.823 0.857 0.714 CB 1.382 6 residues pruned to eliminate duplicates Z: 9 10.765 2.145 0.270 0.774 0.750 0.625 CB 1.462 11 residues pruned to eliminate duplicates Z: 10 5.076 1.763 0.798 0.277 0.556 0.333 N 1.236 Z: 7 6.986 1.872 0.467 0.290 0.833 0.167 CB 1.578 6 residues pruned to eliminate duplicates Z: 11 3.440 1.747 -0.021 0.264 0.800 0.300 CB 1.041 9 residues pruned to eliminate duplicates Z: 6 3.993 2.096 0.540 0.277 0.400 0.400 O 1.778 Z: 7 7.337 2.068 0.057 0.712 0.833 0.167 O 1.357 Z: 7 2.993 1.612 0.363 0.433 0.667 0.333 CB 0.894 Z: 8 3.532 1.964 0.583 0.482 0.571 0.571 CB 0.765 Z: 8 3.902 2.117 0.257 0.413 0.429 0.429 CB 1.416 8 residues pruned to eliminate duplicates Z: 6 2.339 1.681 0.081 0.352 0.800 0.400 CB 0.844 Z: 6 4.263 2.134 0.008 0.420 0.800 0.600 CB 1.204 Z: 6 4.856 1.823 0.491 0.448 0.600 0.600 O 1.404 Z: 7 14.290 2.080 0.338 0.821 1.000 0.833 CB 1.588 8 residues pruned to eliminate duplicates Z: 7 8.726 1.509 0.859 0.696 0.833 0.500 CA 1.274 Z: 7 11.397 2.115 0.543 0.696 0.833 0.667 CB 1.431 Z: 7 3.525 1.527 0.126 0.382 0.833 0.667 N 1.140 Z: 9 12.141 2.018 0.829 0.693 0.750 0.625 CB 1.299 Z: 7 3.691 1.830 0.477 0.265 0.500 0.333 O 1.457 Z: 8 9.163 2.090 -0.124 0.658 1.000 0.429 CB 1.634 Z: 13 4.595 1.514 0.361 0.261 0.667 0.500 N 1.270 8 residues pruned to eliminate duplicates Z: 6 2.343 1.659 0.059 0.257 0.600 0.600 CB 1.314 Z: 6 5.919 1.930 0.102 0.427 0.800 0.800 CB 1.677 Z: 8 3.291 1.871 -0.151 0.617 0.714 0.714 O 0.982 Z: 7 6.521 1.651 0.562 0.709 0.833 0.667 CB 1.025 Z: 6 2.479 1.712 0.228 0.769 0.600 0.200 CB 0.692 Z: 6 2.405 1.775 -0.320 0.411 0.800 0.600 CB 1.223 Z: 10 6.453 2.000 0.138 0.391 0.667 0.444 CB 1.592 Z: 6 3.028 1.524 0.008 0.462 0.800 0.600 CB 1.146 6 residues pruned to eliminate duplicates Z: 9 3.634 1.665 0.066 0.479 0.750 0.750 CB 0.985 Z: 6 3.699 1.853 0.010 0.295 1.000 0.400 CB 1.112 Z: 6 4.875 1.741 0.185 0.527 0.800 0.600 N 1.286 Z: 6 4.364 1.891 0.040 0.629 0.800 0.800 CB 1.099 6 residues pruned to eliminate duplicates Z: 6 3.194 1.746 0.004 0.159 1.000 0.600 CB 1.237 Z: 8 4.498 1.690 0.605 0.317 0.571 0.286 N 1.342 10 residues pruned to eliminate duplicates Z: 7 3.440 1.407 0.611 0.500 0.667 0.500 N 0.929 Z: 10 3.839 1.442 0.542 0.263 0.778 0.333 CB 0.970 Z: 8 3.611 1.718 0.498 0.225 0.571 0.286 CB 1.280 Z: 10 2.733 1.685 0.453 0.196 0.556 0.444 CB 0.962 Z: 8 4.337 1.545 0.412 0.242 0.857 0.571 N 1.181 Z: 10 3.684 1.978 0.021 0.651 0.778 0.667 CB 0.679 8 residues pruned to eliminate duplicates Z: 9 4.691 1.523 0.128 0.683 0.875 0.375 CB 0.933 Z: 6 3.857 1.650 0.630 0.445 0.600 0.400 CB 1.131 6 1.561 1.542 0.090 0.271 0.600 0.600 CB 0.898 ? 8 1.903 1.416 0.593 0.268 0.429 0.286 CB 0.969 ? Z: 6 2.869 1.426 0.349 0.416 0.600 0.400 O 1.214 Z: 9 4.004 1.813 0.451 0.172 0.500 0.500 N 1.601 Z: 6 3.756 1.603 0.345 0.355 0.600 0.400 CA 1.519 Z: 7 4.079 1.706 0.486 0.400 0.500 0.333 CB 1.459 Z: 8 2.948 1.550 0.633 0.213 0.571 0.286 CB 1.080 Z: 7 2.663 1.348 0.120 0.353 0.833 0.500 CB 1.014 Z: 9 8.245 1.752 1.120 0.205 0.750 0.250 CB 1.484 Z: 7 4.555 1.615 0.500 0.363 0.667 0.333 CB 1.335 6 residues pruned to eliminate duplicates Z: 6 7.527 1.966 -0.090 0.669 1.000 1.000 CB 1.610 Z: 6 4.944 1.470 0.806 0.699 0.800 0.600 CB 0.868 Z: 10 2.351 1.478 0.270 0.177 0.556 0.333 CB 1.110 Z: 6 8.955 1.910 0.221 0.650 1.000 0.600 O 1.494 6 1.542 1.489 0.345 0.295 0.600 0.400 CB 0.722 ? Z: 6 3.463 1.534 0.725 0.258 0.800 0.400 N 0.965 Z: 10 18.924 2.057 0.409 0.836 1.000 0.778 CB 1.629 10 residues pruned to eliminate duplicates Z: 7 2.022 1.483 0.026 0.324 0.667 0.500 CB 0.988 Z: 9 5.129 2.006 -0.027 0.326 0.750 0.500 CB 1.501 9 residues pruned to eliminate duplicates Z: 6 3.425 1.429 0.396 0.422 0.800 0.400 CB 1.041 Z: 8 3.760 1.786 0.080 0.332 0.714 0.429 CB 1.240 8 residues pruned to eliminate duplicates Z: 7 3.486 1.566 0.337 0.265 0.667 0.333 CB 1.333 Z: 8 3.808 1.980 0.726 0.130 0.429 0.429 CB 1.559 Z: 6 2.443 1.604 0.524 0.308 0.600 0.400 CB 0.922 Z: 6 2.771 1.316 -0.065 0.544 1.000 0.800 CB 0.964 6 1.806 1.759 -0.069 0.276 0.800 0.600 CB 0.794 ? Using tripeptides from previous cycle as seeds Z: 10 3.511 1.681 0.376 0.211 0.667 0.333 CB 1.067 Z: 8 5.669 1.382 0.610 0.530 0.857 0.571 N 1.091 6 residues pruned to eliminate duplicates 6 1.563 1.271 0.137 0.309 0.600 0.000 N 0.996 ? Z: 6 4.733 1.495 0.566 0.374 0.800 0.400 O 1.292 Z: 6 2.487 1.938 0.106 0.439 0.800 0.200 CB 0.691 Z: 6 8.413 1.515 0.731 0.744 1.000 0.400 CB 1.153 5 residues pruned to eliminate duplicates Z: 6 3.947 1.673 0.012 0.379 0.800 0.200 CB 1.483 Z: 10 5.589 1.676 0.274 0.507 0.667 0.444 CB 1.300 Z: 6 5.842 1.686 0.542 0.736 0.600 0.400 CB 1.355 Z: 9 6.735 1.659 0.535 0.635 0.750 0.750 CB 1.098 6 residues pruned to eliminate duplicates Z: 9 7.030 1.549 0.759 0.654 0.750 0.375 CB 1.055 9 residues pruned to eliminate duplicates Z: 9 6.153 1.557 0.826 0.393 0.750 0.250 N 1.143 Z: 7 6.105 1.536 0.356 0.865 1.000 0.667 O 0.877 6 residues pruned to eliminate duplicates Z: 7 8.296 1.575 0.618 0.892 1.000 1.000 O 0.955 6 residues pruned to eliminate duplicates Z: 7 3.482 1.767 -0.027 0.564 0.833 0.500 O 0.933 7 residues pruned to eliminate duplicates Z: 7 5.133 1.715 0.191 0.501 0.833 0.500 O 1.230 7 residues pruned to eliminate duplicates Z: 6 6.702 2.055 0.748 0.453 0.800 0.200 CB 1.095 Z: 7 10.422 1.667 0.364 0.862 1.000 0.833 CB 1.374 6 residues pruned to eliminate duplicates Z: 6 8.563 1.700 0.206 0.785 1.000 0.800 O 1.455 6 residues pruned to eliminate duplicates Z: 6 3.992 1.596 0.493 0.504 0.800 0.600 CB 0.932 Z: 9 9.756 1.955 0.475 0.576 0.875 0.500 CB 1.271 9 residues pruned to eliminate duplicates Z: 9 8.515 2.079 0.387 0.459 0.750 0.375 CB 1.452 9 residues pruned to eliminate duplicates Z: 7 8.781 2.118 0.542 0.506 0.833 0.333 CB 1.310 15 residues pruned to eliminate duplicates Z: 9 12.262 2.172 0.430 0.640 0.750 0.375 CB 1.632 9 residues pruned to eliminate duplicates Z: 7 7.527 2.095 0.508 0.418 0.667 0.333 CB 1.589 Z: 10 8.899 1.672 0.883 0.624 0.889 0.222 CB 0.943 10 residues pruned to eliminate duplicates Z: 8 4.735 1.917 0.495 0.243 0.714 0.143 CB 1.176 Z: 6 4.856 1.807 0.048 0.298 1.000 1.000 CB 1.436 7 residues pruned to eliminate duplicates Z: 6 5.672 1.941 0.089 0.498 1.000 1.000 CB 1.202 5 residues pruned to eliminate duplicates Z: 8 5.107 1.575 0.208 0.594 0.857 0.429 O 1.082 Z: 10 5.881 1.736 0.399 0.418 0.667 0.333 O 1.319 8 residues pruned to eliminate duplicates Z: 9 5.897 1.594 0.232 0.574 0.875 0.500 CB 1.129 10 residues pruned to eliminate duplicates Z: 7 5.899 1.721 0.716 0.678 0.833 0.333 O 0.830 7 residues pruned to eliminate duplicates Z: 14 4.521 1.673 0.132 0.315 0.615 0.231 CB 1.320 10 residues pruned to eliminate duplicates Z: 8 6.295 1.759 0.161 0.593 0.857 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 8 8.019 1.949 0.035 0.646 0.857 0.571 CB 1.529 Z: 8 9.165 1.825 0.136 0.720 1.000 0.714 CB 1.369 6 residues pruned to eliminate duplicates Z: 8 8.721 1.751 0.185 0.789 0.857 0.857 O 1.438 8 residues pruned to eliminate duplicates Z: 10 10.087 1.902 0.150 0.643 1.000 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 8 8.724 1.895 0.682 0.576 0.857 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 7.237 1.766 0.643 0.563 0.875 0.625 CB 0.948 9 residues pruned to eliminate duplicates Z: 11 7.540 1.816 0.146 0.450 0.900 0.400 CB 1.340 11 residues pruned to eliminate duplicates Z: 10 6.444 1.743 0.537 0.570 0.889 0.444 CB 0.843 10 residues pruned to eliminate duplicates Z: 7 3.127 1.721 0.392 0.261 0.500 0.000 CB 1.402 Z: 7 4.568 1.448 0.299 0.451 0.833 0.833 N 1.251 Z: 8 6.040 1.640 0.169 0.556 0.857 0.714 CB 1.315 5 residues pruned to eliminate duplicates Z: 7 5.020 1.659 0.302 0.732 0.667 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 7 4.087 1.625 0.425 0.562 0.667 0.500 CB 1.017 Z: 13 11.444 1.989 0.463 0.742 0.917 0.583 CB 0.997 18 residues pruned to eliminate duplicates Z: 8 17.222 2.063 0.819 0.695 0.857 0.571 CB 1.693 9 residues pruned to eliminate duplicates Z: 9 17.992 2.184 0.658 0.865 1.000 0.875 CB 1.287 20 residues pruned to eliminate duplicates Z: 10 18.690 2.064 0.744 0.831 0.889 0.778 O 1.462 9 residues pruned to eliminate duplicates Z: 10 11.674 2.022 0.547 0.691 0.889 0.333 CB 1.175 10 residues pruned to eliminate duplicates Z: 13 14.355 1.963 0.425 0.559 0.917 0.500 CB 1.525 13 residues pruned to eliminate duplicates Z: 11 12.340 2.003 0.450 0.718 0.900 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 8 4.559 1.773 0.386 0.309 0.714 0.143 CB 1.214 Z: 12 17.038 2.150 0.561 0.699 0.909 0.545 CB 1.405 18 residues pruned to eliminate duplicates Z: 10 8.365 2.040 -0.073 0.582 0.889 0.667 O 1.532 7 residues pruned to eliminate duplicates Z: 9 13.434 2.064 0.169 0.772 1.000 0.750 O 1.547 8 residues pruned to eliminate duplicates Z: 10 14.560 1.975 0.281 0.826 0.889 0.778 CB 1.628 10 residues pruned to eliminate duplicates Z: 8 8.279 1.999 -0.109 0.726 1.000 0.429 O 1.433 9 residues pruned to eliminate duplicates Z: 10 12.973 1.829 0.302 0.787 0.889 0.667 O 1.587 10 residues pruned to eliminate duplicates Z: 9 17.002 1.954 0.516 0.820 1.000 0.750 CB 1.538 9 residues pruned to eliminate duplicates Z: 9 12.620 2.125 0.271 0.637 0.875 0.500 O 1.660 9 residues pruned to eliminate duplicates Z: 8 16.553 2.102 0.422 0.679 1.000 0.571 N 1.775 8 residues pruned to eliminate duplicates Z: 10 14.463 2.002 0.333 0.608 1.000 0.556 O 1.631 10 residues pruned to eliminate duplicates Z: 10 4.292 1.925 0.128 0.203 0.667 0.222 CB 1.407 Z: 12 6.591 1.688 0.610 0.596 0.818 0.273 CB 0.815 12 residues pruned to eliminate duplicates 8 1.847 1.623 -0.351 0.287 0.714 0.143 CB 1.179 ? Z: 6 3.310 1.854 0.081 0.419 0.600 0.200 CB 1.340 6 residues pruned to eliminate duplicates Z: 8 3.355 1.696 -0.084 0.349 0.857 0.714 CB 1.123 Z: 9 5.919 1.467 0.229 0.732 1.000 0.875 CB 0.941 9 residues pruned to eliminate duplicates Z: 7 7.054 1.570 0.227 0.796 1.000 0.667 CB 1.153 7 residues pruned to eliminate duplicates Z: 9 6.526 1.735 0.298 0.683 0.750 0.750 CB 1.155 Z: 10 7.738 1.795 0.283 0.570 0.889 0.333 CB 1.177 8 residues pruned to eliminate duplicates Z: 10 7.918 1.830 0.340 0.621 0.889 0.444 CB 1.080 10 residues pruned to eliminate duplicates Z: 8 3.469 1.865 0.385 0.210 0.571 0.429 N 1.252 8 residues pruned to eliminate duplicates Z: 6 2.779 1.713 0.042 0.410 1.000 0.600 CB 0.765 6 residues pruned to eliminate duplicates Z: 14 8.376 2.026 0.205 0.564 0.846 0.692 CB 1.056 14 residues pruned to eliminate duplicates Z: 10 12.049 2.151 0.194 0.556 0.889 0.667 CB 1.666 18 residues pruned to eliminate duplicates Z: 11 17.552 2.046 0.361 0.762 1.000 0.400 O 1.579 10 residues pruned to eliminate duplicates Z: 11 11.857 2.001 0.302 0.568 0.900 0.500 CB 1.498 11 residues pruned to eliminate duplicates Z: 10 10.478 2.229 0.179 0.374 0.889 0.444 CB 1.712 10 residues pruned to eliminate duplicates Z: 11 8.491 2.124 0.234 0.447 0.800 0.400 N 1.353 11 residues pruned to eliminate duplicates Z: 10 12.515 2.227 0.282 0.684 0.889 0.333 N 1.389 10 residues pruned to eliminate duplicates Z: 13 10.160 1.850 0.550 0.379 0.833 0.333 N 1.396 10 residues pruned to eliminate duplicates Z: 9 14.066 2.066 0.379 0.679 0.875 0.500 N 1.692 9 residues pruned to eliminate duplicates Z: 8 9.934 2.022 0.653 0.713 0.714 0.000 N 1.296 10 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 8 D: 7 E: 6 F: 6 G: 7 H: 6 I: 6 J: 9 K: 11 L: 7 M: 9 N: 10 O: 10 P: 12 Q: 10 R: 11 S: 13 T: 11 CC for partial structure against native data = 12.33 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.557, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.643, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.665, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.650, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.639, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.617, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.615, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2059 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 523 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.336 1.943 0.605 0.183 0.714 0.429 CB 1.575 B: 8 3.193 1.627 -0.052 0.202 0.857 0.571 O 1.300 C: 10 4.038 1.573 0.210 0.282 0.667 0.444 CB 1.356 D: 8 13.457 1.876 0.384 0.830 1.000 0.714 CB 1.474 E: 9 6.035 1.864 0.145 0.263 0.875 0.375 CB 1.497 F: 7 4.024 1.740 0.169 0.396 0.667 0.333 O 1.352 G: 7 5.720 1.756 0.165 0.639 0.833 0.667 CB 1.202 H: 8 7.227 1.728 0.563 0.372 1.000 0.429 N 1.160 I: 7 2.087 1.761 0.007 0.248 0.667 0.333 CB 0.963 J: 8 3.686 1.558 0.321 0.315 0.714 0.429 CB 1.162 K: 7 3.137 1.727 0.426 0.083 0.667 0.333 O 1.337 L: 8 9.915 2.059 0.016 0.616 1.000 0.714 CB 1.606 M: 6 6.797 1.678 0.590 0.505 0.800 0.400 O 1.417 N: 6 7.165 1.942 0.613 0.343 0.800 0.200 N 1.517 O: 6 4.361 2.026 -0.159 0.685 0.800 0.200 CB 1.208 P: 6 5.406 1.599 0.351 0.757 1.000 0.800 CB 0.890 Q: 9 10.533 1.907 0.481 0.675 0.875 0.625 CB 1.283 R: 6 4.386 1.594 0.375 0.454 0.800 0.200 CB 1.172 S: 11 6.029 1.763 0.245 0.669 0.600 0.400 O 1.238 T: 7 3.552 0.986 1.370 0.745 1.000 0.500 CB 0.498 U: 7 8.549 2.023 0.231 0.707 0.833 0.500 CB 1.393 6 residues pruned to eliminate duplicates V: 7 2.743 2.061 0.756 0.515 0.500 0.167 CB 0.609 W: 11 4.842 1.685 0.110 0.603 0.800 0.500 CB 0.928 X: 6 5.440 2.090 -0.005 0.340 0.800 0.600 CB 1.742 Y: 8 7.075 1.858 0.398 0.646 0.714 0.714 CB 1.258 Z: 6 5.143 1.883 0.060 0.458 0.800 0.200 CB 1.503 Z: 10 3.104 1.666 0.541 0.221 0.556 0.222 CB 1.006 Z: 6 5.153 1.651 0.330 0.535 0.800 0.600 CB 1.267 Z: 7 3.200 1.765 0.189 0.203 0.667 0.333 CB 1.330 7 residues pruned to eliminate duplicates Z: 7 4.476 1.522 0.403 0.364 1.000 0.667 CB 0.990 Z: 6 7.166 1.930 0.164 0.505 1.000 0.600 CB 1.419 6 residues pruned to eliminate duplicates Z: 7 4.626 1.568 0.662 0.425 0.833 0.333 N 0.941 Z: 9 3.950 1.622 0.150 0.252 0.750 0.500 CB 1.328 Z: 7 3.541 1.502 0.019 0.409 0.833 0.500 O 1.248 6 1.924 1.481 0.424 0.409 0.400 0.400 O 1.122 ? Z: 6 4.579 1.622 0.262 0.467 0.800 0.400 N 1.294 Z: 6 3.850 1.932 0.048 0.429 0.800 0.400 CB 1.144 Z: 6 9.836 1.638 0.887 0.580 1.000 0.400 O 1.317 9 1.618 1.556 -0.148 0.280 0.750 0.375 N 0.738 ? Z: 8 3.598 1.683 0.480 0.298 0.714 0.429 CB 0.958 Z: 6 8.485 1.532 0.611 0.639 1.000 0.400 O 1.350 Z: 6 7.768 1.861 0.116 0.550 1.000 0.800 CB 1.594 Z: 6 4.206 1.876 1.235 0.246 0.600 0.200 O 1.002 Z: 8 7.631 1.900 0.405 0.484 0.714 0.429 CB 1.536 Z: 6 4.252 1.436 0.746 0.695 0.800 0.600 CB 0.793 Z: 9 4.378 1.571 0.210 0.350 0.750 0.375 N 1.277 Z: 7 4.767 1.469 0.525 0.309 0.833 0.500 N 1.288 Z: 6 4.055 1.632 0.539 0.297 0.600 0.600 CA 1.510 Z: 9 6.530 1.609 0.687 0.353 0.750 0.250 N 1.329 Z: 6 4.395 1.950 0.081 0.540 0.800 0.600 CB 1.121 6 residues pruned to eliminate duplicates Z: 9 4.585 1.607 -0.067 0.475 0.875 0.625 N 1.267 Z: 6 2.430 1.225 0.239 0.481 0.800 0.400 CB 0.912 Z: 6 4.657 1.297 0.955 0.475 0.800 0.400 N 1.053 Z: 9 13.235 1.931 0.246 0.673 1.000 0.625 CB 1.658 Z: 8 14.659 2.204 0.347 0.625 1.000 0.429 N 1.659 15 residues pruned to eliminate duplicates 6 1.505 1.478 -0.174 0.298 0.600 0.400 O 1.151 ? Z: 6 2.587 1.781 0.142 0.341 0.600 0.200 O 1.127 Z: 7 4.252 1.692 0.467 0.249 0.833 0.500 CB 1.119 Z: 6 2.597 1.690 0.852 0.224 0.600 0.400 CB 0.854 Z: 9 3.934 1.726 0.299 0.493 0.500 0.250 CB 1.249 8 residues pruned to eliminate duplicates Z: 10 3.790 1.788 0.388 0.224 0.556 0.333 CB 1.266 Z: 7 2.499 1.488 0.221 0.410 0.667 0.333 CB 0.926 7 1.884 1.503 -0.055 0.216 0.833 0.333 CB 0.908 ? Z: 8 3.783 1.499 0.633 0.294 0.571 0.286 N 1.288 9 1.546 1.240 0.474 0.186 0.500 0.375 O 0.871 ? Z: 8 3.247 1.937 0.040 0.869 1.000 0.714 CB 0.445 7 1.436 1.409 0.319 0.209 0.500 0.167 CB 0.890 ? Z: 9 5.842 2.012 0.267 0.431 0.750 0.250 CB 1.160 Z: 16 5.911 1.660 0.530 0.245 0.600 0.333 CB 1.345 Z: 6 2.348 1.583 0.062 0.342 0.800 0.200 O 0.928 Z: 8 7.858 1.825 0.218 0.778 1.000 0.857 CB 1.045 Z: 7 2.614 1.303 0.322 0.529 0.667 0.500 O 0.903 Z: 9 3.794 1.469 0.387 0.287 0.750 0.500 CB 1.115 Z: 7 4.236 1.627 0.566 0.213 0.833 0.500 CB 1.143 Z: 6 8.995 1.545 1.105 0.655 0.800 0.600 CB 1.339 Z: 6 3.191 1.616 0.418 0.327 0.600 0.400 CB 1.256 6 1.922 1.173 0.414 0.437 0.600 0.400 CA 0.922 ? Z: 8 2.937 1.562 0.299 0.382 0.571 0.571 CB 1.085 Z: 7 2.688 1.767 0.247 0.330 0.500 0.333 CB 1.200 7 residues pruned to eliminate duplicates Z: 6 5.039 1.356 1.272 0.759 0.800 0.800 O 0.726 Z: 9 4.756 1.730 0.166 0.396 1.000 0.250 CB 0.930 6 1.675 1.518 0.784 0.348 0.400 0.200 CB 0.816 ? Using tripeptides from previous cycle as seeds Z: 6 9.047 1.878 0.053 0.715 1.000 0.600 O 1.684 6 residues pruned to eliminate duplicates Z: 7 5.085 1.887 0.390 0.238 0.667 0.500 O 1.610 7 residues pruned to eliminate duplicates Z: 8 9.571 1.898 0.491 0.602 1.000 0.429 CB 1.159 10 residues pruned to eliminate duplicates Z: 9 8.632 1.619 0.561 0.840 1.000 0.875 CB 0.901 8 residues pruned to eliminate duplicates Z: 8 5.294 1.723 -0.005 0.642 0.857 0.714 CB 1.191 8 residues pruned to eliminate duplicates Z: 6 4.140 1.671 0.522 0.100 0.800 0.200 C 1.518 Z: 6 7.901 1.716 0.589 0.770 1.000 0.600 CB 1.021 Z: 8 9.190 1.632 0.317 0.799 0.857 0.571 CB 1.451 Z: 7 4.864 1.568 0.174 0.686 0.667 0.333 N 1.364 7 residues pruned to eliminate duplicates Z: 6 5.803 2.169 0.141 0.314 0.800 0.400 O 1.611 Z: 6 6.029 2.034 0.500 0.395 0.600 0.200 N 1.647 Z: 6 3.625 1.784 0.897 0.627 0.400 0.400 CB 1.063 Z: 9 4.637 1.460 0.950 0.516 0.750 0.500 CB 0.755 6 residues pruned to eliminate duplicates Z: 6 6.613 1.758 0.597 0.808 0.800 0.800 CB 1.007 7 residues pruned to eliminate duplicates Z: 6 3.214 1.518 0.895 0.600 0.800 0.400 CB 0.568 6 residues pruned to eliminate duplicates Z: 6 3.548 1.919 0.319 0.430 0.600 0.600 CB 1.124 Z: 6 3.681 1.546 1.032 0.704 0.600 0.400 CB 0.725 4 residues pruned to eliminate duplicates Z: 7 6.458 1.559 0.415 0.839 1.000 0.833 O 0.893 6 residues pruned to eliminate duplicates Z: 6 6.848 1.692 0.457 0.838 1.000 0.800 O 0.929 6 residues pruned to eliminate duplicates Z: 7 3.549 1.710 0.210 0.404 1.000 0.167 CB 0.775 Z: 7 3.549 1.876 0.461 0.629 1.000 0.500 CB 0.468 Z: 6 9.161 2.041 0.188 0.791 1.000 0.800 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 11.633 1.998 0.088 0.832 1.000 0.833 CB 1.641 6 residues pruned to eliminate duplicates Z: 6 12.332 2.049 0.529 0.866 1.000 0.800 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 7.618 1.931 0.059 0.806 1.000 0.600 CB 1.276 6 residues pruned to eliminate duplicates Z: 7 3.135 1.595 0.057 0.507 0.667 0.500 O 1.130 Z: 7 10.976 1.898 0.311 0.759 1.000 0.833 CB 1.429 Z: 9 10.156 1.873 0.366 0.734 0.875 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 8 11.234 1.791 0.266 0.881 1.000 0.714 CB 1.356 7 residues pruned to eliminate duplicates Z: 6 11.447 1.951 0.484 0.828 1.000 0.800 CB 1.332 6 residues pruned to eliminate duplicates Z: 9 9.819 1.861 0.507 0.455 1.000 0.500 CB 1.296 9 residues pruned to eliminate duplicates Z: 7 10.289 1.928 0.267 0.760 1.000 0.167 CB 1.365 Z: 8 11.787 1.938 0.346 0.757 1.000 0.571 CB 1.359 14 residues pruned to eliminate duplicates Z: 7 7.242 1.864 0.357 0.684 0.833 0.500 CB 1.184 7 residues pruned to eliminate duplicates Z: 8 7.248 1.559 0.636 0.428 0.857 0.571 N 1.351 Z: 8 4.168 1.589 0.018 0.368 0.857 0.571 N 1.308 8 residues pruned to eliminate duplicates Z: 8 8.980 1.929 0.343 0.609 0.857 0.714 CB 1.378 6 residues pruned to eliminate duplicates Z: 7 5.485 1.911 0.229 0.517 0.667 0.667 CB 1.407 7 residues pruned to eliminate duplicates Z: 9 6.484 1.829 -0.008 0.554 0.875 0.625 CB 1.371 9 residues pruned to eliminate duplicates Z: 8 3.835 1.909 0.100 0.418 0.714 0.286 CB 1.054 8 residues pruned to eliminate duplicates Z: 7 7.665 2.023 0.259 0.489 0.833 0.500 CB 1.490 7 residues pruned to eliminate duplicates Z: 7 7.760 1.955 0.519 0.515 0.667 0.333 N 1.577 7 residues pruned to eliminate duplicates Z: 7 12.051 2.393 0.387 0.620 0.833 0.500 CB 1.589 Z: 8 23.409 2.292 0.988 0.829 0.857 0.714 CB 1.705 7 residues pruned to eliminate duplicates Z: 11 15.913 2.046 0.815 0.777 0.800 0.800 CB 1.326 11 residues pruned to eliminate duplicates Z: 7 21.013 2.367 0.746 0.751 1.000 0.667 CB 1.659 7 residues pruned to eliminate duplicates Z: 12 9.987 1.948 0.741 0.607 0.545 0.455 CB 1.471 12 residues pruned to eliminate duplicates Z: 13 11.801 2.012 0.544 0.497 0.833 0.500 CB 1.320 13 residues pruned to eliminate duplicates Z: 9 3.775 1.698 0.415 0.265 0.625 0.500 CB 1.162 Z: 16 10.887 1.777 0.240 0.663 0.867 0.533 CB 1.266 Z: 13 15.213 1.942 0.468 0.673 1.000 0.500 CB 1.314 25 residues pruned to eliminate duplicates Z: 8 7.761 1.896 0.426 0.616 0.857 0.429 CB 1.135 9 residues pruned to eliminate duplicates Z: 9 10.387 1.999 0.147 0.771 1.000 0.625 CB 1.261 8 residues pruned to eliminate duplicates Z: 7 9.506 1.989 0.240 0.793 1.000 1.000 CB 1.217 7 residues pruned to eliminate duplicates Z: 11 7.359 1.923 0.358 0.356 0.700 0.600 CB 1.487 10 residues pruned to eliminate duplicates Z: 8 5.097 1.939 -0.001 0.659 0.857 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 8 7.432 2.155 0.152 0.458 0.714 0.429 CB 1.653 Z: 7 11.854 2.058 0.332 0.825 0.833 0.833 O 1.599 7 residues pruned to eliminate duplicates Z: 10 9.339 1.912 0.033 0.705 0.889 0.778 N 1.471 10 residues pruned to eliminate duplicates Z: 7 9.530 1.857 0.818 0.819 0.833 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 6 8.580 2.319 0.347 0.513 0.600 0.200 CB 2.022 5 residues pruned to eliminate duplicates Z: 7 6.266 1.825 0.307 0.771 0.833 0.833 CB 1.012 12 residues pruned to eliminate duplicates Z: 10 9.773 1.757 0.372 0.669 1.000 0.444 CB 1.156 7 residues pruned to eliminate duplicates Z: 8 4.980 1.963 -0.026 0.590 0.857 0.571 O 1.054 8 residues pruned to eliminate duplicates Z: 6 6.226 2.016 0.869 0.430 0.600 0.200 O 1.325 6 residues pruned to eliminate duplicates Z: 6 2.995 2.047 0.136 0.376 0.400 0.200 CB 1.643 6 residues pruned to eliminate duplicates Z: 6 6.379 2.123 0.542 0.448 0.600 0.400 CB 1.532 5 residues pruned to eliminate duplicates Z: 7 5.401 1.825 0.354 0.572 0.667 0.500 O 1.249 Z: 14 13.873 1.779 0.464 0.765 0.923 0.462 CB 1.266 11 residues pruned to eliminate duplicates Z: 9 14.908 2.001 0.530 0.745 1.000 0.750 CB 1.382 9 residues pruned to eliminate duplicates Z: 8 12.176 2.011 0.425 0.698 1.000 0.571 N 1.340 8 residues pruned to eliminate duplicates Z: 6 2.849 1.992 0.353 0.509 0.800 0.400 N 0.585 6 residues pruned to eliminate duplicates Z: 14 7.849 1.909 0.393 0.369 0.769 0.462 CB 1.225 14 residues pruned to eliminate duplicates Z: 10 11.476 2.054 0.491 0.706 0.778 0.444 N 1.332 10 residues pruned to eliminate duplicates Z: 10 11.352 1.938 0.563 0.643 0.778 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 9 6.484 1.764 0.636 0.679 0.750 0.500 N 0.898 9 residues pruned to eliminate duplicates Z: 9 7.648 2.010 0.271 0.614 0.875 0.375 N 1.087 9 residues pruned to eliminate duplicates Z: 7 3.531 1.741 0.380 0.224 0.667 0.000 CB 1.243 7 residues pruned to eliminate duplicates Z: 10 10.836 1.847 0.436 0.807 0.889 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 8 3.991 1.767 0.390 0.401 0.857 0.429 CB 0.796 9 residues pruned to eliminate duplicates Z: 6 5.279 1.381 0.426 0.806 1.000 0.800 O 0.918 Z: 8 4.691 1.368 0.543 0.805 1.000 0.714 O 0.644 7 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 8 D: 8 E: 6 F: 6 G: 7 H: 6 I: 6 J: 8 K: 9 L: 7 M: 9 N: 8 O: 8 P: 12 Q: 14 R: 7 S: 14 T: 12 CC for partial structure against native data = 11.05 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.574, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.667, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.682, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.652, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2041 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 508 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.864 1.651 0.589 0.760 0.833 0.500 CB 1.017 B: 8 11.420 1.665 0.959 0.811 1.000 0.571 CB 1.010 7 residues pruned to eliminate duplicates C: 7 8.448 2.058 0.344 0.376 1.000 0.333 N 1.424 D: 6 6.581 2.076 0.082 0.425 0.800 0.400 CB 1.770 E: 7 5.794 1.845 0.060 0.397 1.000 0.667 N 1.349 F: 8 9.322 2.136 0.057 0.470 0.857 0.429 O 1.876 G: 6 4.879 1.897 0.441 0.391 0.600 0.400 CB 1.493 H: 6 10.118 1.991 0.566 0.636 0.800 0.600 CB 1.597 5 residues pruned to eliminate duplicates I: 6 7.756 1.886 0.547 0.277 1.000 0.600 N 1.530 J: 9 9.392 1.717 0.501 0.844 0.875 0.875 CB 1.095 K: 7 2.396 1.942 0.459 0.083 0.500 0.000 CB 1.184 4 residues pruned to eliminate duplicates L: 7 4.664 1.891 0.671 0.366 0.500 0.500 O 1.391 M: 8 6.584 1.835 0.215 0.542 0.857 0.714 CB 1.249 N: 6 8.207 1.529 0.596 0.793 1.000 0.600 C 1.164 O: 6 7.869 1.957 0.034 0.815 1.000 1.000 CB 1.323 P: 7 6.217 1.588 0.257 0.817 1.000 0.833 CB 0.965 Q: 6 3.305 1.479 0.399 0.274 0.800 0.200 O 1.154 R: 6 4.276 1.894 0.100 0.275 0.800 0.600 CB 1.480 S: 8 7.100 2.002 -0.071 0.550 0.857 0.429 CB 1.603 7 residues pruned to eliminate duplicates T: 8 7.960 1.726 0.239 0.580 0.857 0.286 O 1.520 U: 7 4.608 1.563 0.552 0.411 0.667 0.667 N 1.277 V: 7 9.886 1.926 0.188 0.863 1.000 0.833 CB 1.295 6 residues pruned to eliminate duplicates W: 8 12.389 1.940 0.651 0.708 0.857 0.714 CB 1.412 X: 9 8.762 1.747 0.207 0.732 1.000 0.750 CB 1.192 Y: 7 6.244 1.280 0.604 0.718 1.000 0.500 O 1.020 Z: 6 3.931 1.606 0.347 0.663 0.800 0.600 CB 0.873 Z: 6 2.976 1.602 0.431 0.644 0.800 0.400 CB 0.635 Z: 7 9.030 1.728 0.653 0.508 0.833 0.500 C 1.538 Z: 7 7.647 1.506 0.985 0.522 0.833 0.333 CB 1.226 Z: 6 7.446 1.730 0.525 0.575 0.800 0.400 CB 1.467 Z: 9 6.513 1.926 0.456 0.302 0.625 0.375 N 1.639 Z: 7 7.110 2.041 0.542 0.417 0.667 0.500 CB 1.509 Z: 6 4.706 1.995 0.321 0.434 0.600 0.400 CB 1.425 Z: 11 4.027 1.522 0.422 0.184 0.800 0.300 CB 1.076 Z: 7 3.899 1.665 0.449 0.215 0.667 0.167 CB 1.385 Z: 7 2.731 1.525 -0.027 0.383 0.833 0.500 CB 1.020 Z: 6 2.842 1.740 0.147 0.266 0.600 0.200 N 1.386 Z: 9 8.908 1.442 1.114 0.523 0.875 0.250 N 1.154 Z: 7 6.354 1.406 0.871 0.668 0.833 0.667 CB 1.013 Z: 8 4.550 1.640 0.901 0.316 0.571 0.571 CB 1.184 Z: 7 7.000 1.868 0.449 0.387 0.833 0.667 CB 1.428 Z: 6 3.604 1.688 0.026 0.407 0.800 0.600 O 1.283 6 residues pruned to eliminate duplicates Z: 6 5.950 1.874 0.010 0.741 1.000 0.400 CB 1.133 Z: 7 4.004 1.575 0.498 0.244 0.667 0.500 N 1.396 Z: 6 3.583 1.564 0.218 0.348 0.800 0.400 CB 1.240 5 residues pruned to eliminate duplicates Z: 6 4.205 1.690 0.717 0.292 0.800 0.200 CB 1.023 6 1.868 1.440 0.709 0.542 0.800 0.800 CB 0.407 ? Z: 15 6.220 1.925 0.326 0.249 0.571 0.214 CB 1.521 9 residues pruned to eliminate duplicates Z: 8 6.418 1.426 0.418 0.878 1.000 0.714 O 0.871 7 residues pruned to eliminate duplicates Z: 7 4.313 1.457 0.694 0.542 0.833 0.500 CB 0.822 Z: 6 4.561 1.694 0.464 0.311 0.800 0.400 CB 1.269 Z: 7 5.389 1.370 0.620 0.631 0.833 0.333 O 1.052 Z: 13 4.596 1.619 0.347 0.228 0.667 0.333 CB 1.253 6 1.261 1.271 0.038 0.100 0.800 0.600 C 0.890 ? Z: 7 6.473 1.676 0.349 0.705 0.833 0.333 CB 1.164 Z: 6 7.746 1.838 0.655 0.331 0.800 0.200 C 1.712 Z: 6 2.669 1.469 0.101 0.297 1.000 0.400 CB 0.926 6 1.745 1.380 0.268 0.142 0.800 0.400 CB 0.869 ? Z: 6 10.557 2.119 0.325 0.526 1.000 0.400 O 1.640 Z: 9 4.765 1.975 0.203 0.308 0.625 0.375 CB 1.405 Z: 8 2.625 1.518 0.093 0.205 0.714 0.571 N 1.187 Z: 14 5.892 1.840 0.017 0.500 0.692 0.308 CB 1.261 18 residues pruned to eliminate duplicates Z: 11 4.144 1.510 0.498 0.213 0.700 0.300 N 1.161 Z: 6 8.232 1.808 0.781 0.506 0.800 0.400 N 1.420 Z: 12 4.050 1.979 -0.020 0.186 0.545 0.364 CB 1.683 7 residues pruned to eliminate duplicates 6 0.763 1.504 -0.118 0.285 0.600 0.400 CB 0.546 ? Z: 8 4.261 1.493 0.332 0.278 0.857 0.714 N 1.214 Z: 7 4.377 1.687 0.435 0.437 0.667 0.167 CB 1.182 Z: 8 5.370 1.478 0.107 0.461 1.000 0.857 N 1.291 8 residues pruned to eliminate duplicates Z: 7 3.247 1.244 0.142 0.582 1.000 0.833 CB 0.862 Z: 8 2.694 1.951 0.565 0.325 0.429 0.286 CB 0.944 8 residues pruned to eliminate duplicates Z: 6 2.403 1.625 0.025 0.291 0.600 0.400 O 1.360 6 1.929 1.315 0.137 0.288 0.800 0.200 N 0.915 ? Z: 7 5.455 1.485 0.474 0.295 1.000 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 11 5.208 1.573 0.341 0.356 0.800 0.400 CB 1.139 Z: 8 8.239 2.103 0.036 0.640 0.857 0.571 CB 1.462 12 residues pruned to eliminate duplicates Z: 7 6.368 2.064 0.277 0.731 0.833 0.500 CB 0.961 Z: 6 2.512 1.232 0.664 0.344 0.600 0.600 N 1.083 6 1.830 1.456 0.742 0.294 0.400 0.400 CB 1.017 ? Z: 8 7.679 1.715 0.760 0.490 0.714 0.429 CB 1.361 Z: 7 2.319 1.444 0.205 0.185 0.833 0.500 N 0.953 Z: 7 4.199 1.690 -0.104 0.517 1.000 0.667 CB 1.113 Z: 6 3.839 1.754 -0.267 0.706 0.800 0.400 CB 1.383 Z: 8 2.866 1.486 0.200 0.213 0.714 0.571 N 1.193 8 residues pruned to eliminate duplicates Z: 7 3.796 1.513 0.352 0.443 0.667 0.500 CB 1.206 Z: 6 3.884 1.420 0.345 0.688 0.800 0.800 O 0.957 Z: 6 2.986 1.531 0.344 0.298 1.000 0.400 CB 0.813 Z: 8 2.605 1.550 0.327 0.396 0.714 0.286 CB 0.748 Z: 8 2.503 1.334 0.352 0.308 0.857 0.429 CB 0.757 Z: 6 2.170 1.758 0.477 0.280 0.400 0.200 N 1.197 Z: 6 6.714 1.485 0.363 0.823 1.000 0.800 N 1.122 Z: 8 2.733 1.721 0.407 0.298 0.571 0.286 CB 0.935 6 1.979 1.206 0.093 0.755 0.800 0.400 N 0.669 ? Z: 6 6.698 1.828 0.797 0.571 0.800 0.600 O 1.065 Z: 7 2.403 1.285 0.186 0.365 0.667 0.667 CB 1.116 Z: 10 3.484 1.604 0.008 0.347 0.667 0.333 CB 1.272 6 1.753 1.665 -0.010 0.100 0.600 0.400 O 1.320 ? Using tripeptides from previous cycle as seeds Z: 7 9.684 1.970 0.467 0.442 1.000 0.167 CB 1.453 Z: 9 11.388 1.875 0.129 0.834 1.000 0.875 N 1.426 23 residues pruned to eliminate duplicates Z: 8 9.937 1.908 0.172 0.731 0.857 0.429 N 1.592 8 residues pruned to eliminate duplicates Z: 8 9.012 1.695 0.225 0.706 1.000 0.571 O 1.360 8 residues pruned to eliminate duplicates Z: 6 6.400 2.071 0.213 0.423 0.800 0.600 CB 1.542 6 residues pruned to eliminate duplicates Z: 8 4.024 1.863 0.016 0.270 0.714 0.286 N 1.459 Z: 7 5.698 1.908 0.056 0.472 0.833 0.333 N 1.425 7 residues pruned to eliminate duplicates Z: 7 4.927 1.844 0.524 0.331 0.667 0.167 N 1.293 9 residues pruned to eliminate duplicates Z: 8 5.642 1.592 0.387 0.343 0.857 0.714 O 1.337 Z: 7 2.684 1.514 0.003 0.419 0.833 0.333 O 0.942 Z: 8 4.263 1.736 0.039 0.284 0.857 0.429 O 1.329 18 residues pruned to eliminate duplicates Z: 6 7.399 1.895 0.588 0.635 0.800 0.400 O 1.211 6 residues pruned to eliminate duplicates Z: 10 5.623 1.724 0.657 0.267 0.667 0.333 CB 1.283 Z: 6 7.083 1.974 0.482 0.521 1.000 0.200 O 1.060 10 residues pruned to eliminate duplicates Z: 7 8.385 1.837 0.489 0.672 0.833 0.500 CB 1.282 6 residues pruned to eliminate duplicates Z: 6 2.164 1.682 0.216 0.203 0.800 0.400 O 0.842 Z: 6 7.531 1.607 0.853 0.617 0.800 0.600 CB 1.266 Z: 6 7.485 1.518 0.751 0.648 1.000 0.600 CB 1.097 6 residues pruned to eliminate duplicates Z: 6 8.284 1.537 1.151 0.768 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 7 6.235 1.559 0.431 0.652 1.000 0.833 CB 0.991 7 residues pruned to eliminate duplicates Z: 7 3.448 1.588 0.212 0.240 0.833 0.167 CB 1.186 Z: 9 8.481 1.492 0.738 0.773 0.875 0.500 N 1.038 7 residues pruned to eliminate duplicates Z: 6 6.372 1.491 0.654 0.827 0.800 0.800 N 1.088 6 residues pruned to eliminate duplicates Z: 6 3.082 1.874 0.192 0.260 0.600 0.400 CB 1.354 4 residues pruned to eliminate duplicates Z: 6 7.156 1.573 0.697 0.804 1.000 0.600 O 0.920 Z: 7 7.146 1.681 0.269 0.744 1.000 0.667 CB 1.099 Z: 7 6.002 1.370 0.654 0.695 1.000 0.500 O 0.905 6 residues pruned to eliminate duplicates Z: 8 8.186 1.953 0.194 0.633 1.000 0.857 CB 1.171 Z: 11 4.241 1.760 -0.057 0.449 0.800 0.500 CB 1.065 9 residues pruned to eliminate duplicates Z: 10 3.923 1.781 0.010 0.398 0.778 0.333 CB 1.041 9 residues pruned to eliminate duplicates Z: 8 11.185 1.929 0.535 0.750 0.857 0.286 CB 1.333 11 residues pruned to eliminate duplicates Z: 10 7.070 1.835 0.391 0.557 0.778 0.444 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 6.755 1.925 0.676 0.707 0.667 0.333 CB 1.063 7 residues pruned to eliminate duplicates Z: 9 9.293 1.892 0.324 0.641 1.000 0.375 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 2.272 1.872 -0.291 0.256 0.800 0.400 CB 1.265 Z: 8 2.608 1.806 -0.224 0.271 0.714 0.429 CB 1.277 5 residues pruned to eliminate duplicates Z: 6 10.965 1.659 0.718 0.800 1.000 0.600 O 1.323 5 residues pruned to eliminate duplicates Z: 6 11.717 2.385 0.540 0.626 0.600 0.600 O 2.112 5 residues pruned to eliminate duplicates Z: 8 17.378 2.075 0.704 0.730 0.857 0.429 CB 1.763 14 residues pruned to eliminate duplicates Z: 9 10.641 1.755 1.134 0.673 0.750 0.375 O 1.142 7 residues pruned to eliminate duplicates Z: 9 22.929 2.181 0.619 0.862 1.000 0.625 O 1.685 10 residues pruned to eliminate duplicates Z: 6 5.048 1.610 0.854 0.718 0.800 0.600 O 0.776 6 residues pruned to eliminate duplicates Z: 6 4.885 2.187 0.045 0.200 0.800 0.400 N 1.707 Z: 7 7.955 2.251 0.160 0.763 1.000 0.833 CB 0.985 11 residues pruned to eliminate duplicates Z: 9 10.436 1.886 0.308 0.696 0.875 0.750 CB 1.429 8 residues pruned to eliminate duplicates Z: 8 10.661 1.978 0.612 0.796 0.857 0.143 CB 1.137 14 residues pruned to eliminate duplicates Z: 7 5.489 1.963 0.459 0.850 1.000 1.000 CB 0.579 7 residues pruned to eliminate duplicates Z: 7 5.490 1.919 0.669 0.525 0.667 0.333 CB 1.023 7 residues pruned to eliminate duplicates Z: 12 6.041 1.782 0.317 0.412 0.636 0.364 CB 1.337 Z: 10 6.941 1.754 0.523 0.571 0.778 0.444 CB 1.040 22 residues pruned to eliminate duplicates 6 1.775 1.485 0.239 0.376 0.600 0.200 O 0.821 ? Z: 7 13.952 2.109 0.366 0.777 1.000 0.167 CB 1.548 Z: 13 7.818 1.763 0.537 0.660 0.750 0.333 CB 0.957 13 residues pruned to eliminate duplicates Z: 11 7.149 1.876 0.100 0.480 1.000 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 8 7.526 1.717 0.454 0.629 0.857 0.714 CB 1.178 Z: 11 9.974 1.812 0.525 0.782 1.000 0.700 CB 0.890 14 residues pruned to eliminate duplicates Z: 12 9.629 1.737 0.678 0.714 0.818 0.636 CB 1.003 12 residues pruned to eliminate duplicates Z: 9 6.155 1.620 0.397 0.491 0.875 0.625 CB 1.109 9 residues pruned to eliminate duplicates Z: 10 4.526 1.761 0.625 0.234 0.556 0.556 N 1.292 10 residues pruned to eliminate duplicates Z: 13 4.752 1.620 0.402 0.235 0.750 0.250 N 1.095 Z: 6 3.817 1.568 0.189 0.636 0.800 0.400 N 1.008 Z: 6 6.504 1.493 0.450 0.766 1.000 0.600 N 1.061 5 residues pruned to eliminate duplicates Z: 7 8.975 1.584 0.382 0.813 1.000 0.667 N 1.274 7 residues pruned to eliminate duplicates Z: 6 4.876 1.443 0.303 0.762 1.000 0.600 N 0.919 6 residues pruned to eliminate duplicates Z: 6 2.049 1.785 0.179 0.162 0.600 0.400 CB 1.097 Z: 6 3.761 1.702 0.556 0.295 0.800 0.400 CB 0.998 Z: 7 3.737 1.693 0.054 0.478 0.833 0.333 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 6.148 1.997 0.268 0.351 0.800 0.000 O 1.595 Z: 10 9.398 1.890 0.734 0.490 0.667 0.222 O 1.448 13 residues pruned to eliminate duplicates Z: 8 4.302 2.029 0.011 0.465 0.714 0.429 CB 1.150 8 residues pruned to eliminate duplicates Z: 12 10.482 1.797 0.342 0.712 0.909 0.545 CB 1.190 10 residues pruned to eliminate duplicates Z: 7 5.774 2.051 0.430 0.466 0.667 0.333 CB 1.248 7 residues pruned to eliminate duplicates Z: 6 7.585 2.165 0.503 0.351 0.800 0.400 CB 1.530 6 residues pruned to eliminate duplicates 6 1.841 2.060 0.469 0.124 0.400 0.200 N 1.091 ? Z: 6 9.182 1.888 0.775 0.345 1.000 0.600 CB 1.451 6 residues pruned to eliminate duplicates Z: 8 5.108 1.854 0.064 0.270 0.857 0.429 N 1.483 8 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 9 E: 6 F: 7 G: 8 H: 8 I: 6 J: 8 K: 7 L: 6 M: 9 N: 6 O: 8 P: 10 Q: 10 R: 9 S: 10 T: 12 U: 7 V: 7 W: 12 CC for partial structure against native data = 13.46 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.561, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.665, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.642, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.636, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2146 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 523 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.291 2.167 -0.130 0.449 1.000 1.000 CB 1.823 B: 7 6.636 2.261 -0.210 0.567 1.000 0.500 CB 1.422 C: 8 8.370 2.219 -0.034 0.430 0.857 0.429 CB 1.852 5 residues pruned to eliminate duplicates D: 7 5.449 2.077 0.245 0.296 0.667 0.333 CB 1.622 E: 10 7.581 1.721 0.508 0.454 0.889 0.333 N 1.148 F: 6 4.147 1.669 0.774 0.692 0.800 0.600 CB 0.657 G: 6 2.253 1.788 -0.007 0.266 0.600 0.400 CB 1.235 H: 8 3.223 1.660 0.264 0.257 0.714 0.286 CB 1.074 I: 10 5.508 1.739 0.339 0.469 0.667 0.222 N 1.220 J: 8 2.764 1.685 0.223 0.229 0.571 0.429 N 1.216 K: 7 7.210 2.256 -0.167 0.446 0.833 0.500 N 1.988 7 residues pruned to eliminate duplicates 8 1.611 1.766 0.307 0.202 0.286 0.286 O 1.316 ? L: 10 6.889 1.801 0.440 0.379 0.667 0.444 CB 1.511 M: 6 4.943 1.875 0.302 0.641 0.600 0.400 CB 1.323 6 residues pruned to eliminate duplicates N: 7 4.290 1.742 -0.023 0.380 0.833 0.500 N 1.405 O: 6 4.028 1.866 0.057 0.299 0.800 0.400 CB 1.429 P: 12 4.603 1.635 0.552 0.223 0.727 0.455 O 1.041 6 1.375 1.870 -0.156 0.173 0.600 0.400 O 0.965 ? Q: 8 3.575 1.692 -0.044 0.225 1.000 0.286 CB 1.153 R: 8 5.798 1.722 0.569 0.451 0.714 0.571 N 1.194 S: 10 8.048 1.775 0.258 0.718 0.889 0.667 CB 1.110 T: 7 10.182 1.612 0.587 0.836 0.833 0.500 O 1.459 U: 9 2.955 2.008 0.412 0.183 0.625 0.125 CB 0.864 V: 6 12.083 1.452 1.134 0.794 1.000 1.000 O 1.347 W: 6 6.210 1.598 0.227 0.598 1.000 1.000 CB 1.291 X: 7 5.485 1.680 0.616 0.839 1.000 0.667 CB 0.616 Y: 6 3.452 1.771 0.257 0.339 0.800 0.600 N 1.033 Z: 8 6.279 1.677 0.571 0.515 0.857 0.571 CB 1.036 Z: 8 4.791 1.622 0.257 0.307 0.857 0.429 O 1.284 Z: 7 2.908 1.774 0.075 0.356 0.667 0.333 CB 1.090 Z: 6 4.276 1.908 0.372 0.603 0.600 0.400 CB 1.104 8 1.124 1.579 0.338 0.126 0.286 0.286 CB 1.125 ? Z: 8 3.509 1.784 0.469 0.156 0.571 0.286 CB 1.350 Z: 6 6.152 1.863 0.371 0.337 0.800 0.200 CB 1.609 6 residues pruned to eliminate duplicates Z: 7 5.150 1.610 0.307 0.532 1.000 0.667 N 0.968 Z: 8 2.583 1.559 0.403 0.194 0.571 0.429 N 1.126 Z: 6 3.950 1.715 0.167 0.300 0.800 0.600 CB 1.379 Z: 6 5.342 1.942 0.982 0.328 0.600 0.400 CB 1.249 Z: 7 5.192 1.558 0.676 0.255 0.833 0.500 CB 1.290 Z: 6 2.929 1.624 -0.099 0.546 0.800 0.400 CB 1.070 Z: 13 4.258 1.492 0.603 0.239 0.583 0.333 N 1.193 Z: 7 2.796 1.555 0.214 0.142 0.833 0.333 CB 1.131 Z: 10 7.961 1.781 0.279 0.854 0.889 0.889 CB 0.968 10 residues pruned to eliminate duplicates Z: 7 2.624 1.409 1.016 0.655 0.667 0.500 CB 0.490 Z: 8 4.797 1.676 0.489 0.215 0.714 0.429 N 1.422 Z: 13 6.532 1.879 -0.070 0.379 0.833 0.667 CB 1.472 13 residues pruned to eliminate duplicates Z: 6 4.031 1.686 0.461 0.372 0.600 0.400 CB 1.399 Z: 11 6.421 2.036 -0.163 0.501 0.800 0.400 O 1.488 Z: 10 4.019 1.550 0.212 0.231 0.889 0.222 CB 1.098 Z: 6 3.441 1.890 -0.072 0.309 0.800 0.400 O 1.355 Z: 8 5.402 1.599 0.432 0.695 0.571 0.429 CB 1.305 Z: 6 4.236 1.518 0.321 0.421 0.800 0.400 O 1.282 6 1.461 1.554 -0.130 0.250 0.600 0.200 CB 1.073 ? Z: 9 6.596 1.636 0.780 0.369 0.750 0.625 O 1.228 Z: 8 3.360 1.770 0.103 0.203 0.714 0.429 CB 1.295 Z: 6 6.722 1.689 0.551 0.535 1.000 0.600 CB 1.109 Z: 6 7.603 1.694 0.283 0.599 1.000 0.600 C 1.424 Z: 8 7.780 1.444 0.941 0.619 0.857 0.714 CB 1.094 Z: 9 6.921 1.786 0.278 0.579 0.875 0.500 O 1.136 Z: 10 9.832 1.842 0.534 0.604 0.889 0.556 CB 1.183 Z: 7 4.896 1.760 0.368 0.447 0.667 0.333 CB 1.314 Z: 6 4.066 1.671 0.350 0.264 0.800 0.600 N 1.318 Z: 9 3.352 1.325 0.223 0.373 0.750 0.250 CB 1.118 Z: 7 4.801 1.706 0.508 0.264 0.833 0.500 CB 1.197 7 residues pruned to eliminate duplicates Z: 8 3.502 1.905 0.041 0.685 0.857 0.714 CB 0.657 Z: 7 5.745 1.543 0.416 0.863 0.833 0.833 N 0.945 Z: 6 6.540 1.538 0.303 0.860 1.000 0.800 CB 1.073 Z: 6 6.411 1.524 0.216 0.876 1.000 1.000 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 2.173 1.838 0.222 0.449 0.800 0.600 CB 0.570 Z: 8 7.729 1.565 0.719 0.652 0.714 0.429 O 1.320 6 residues pruned to eliminate duplicates Z: 6 2.620 1.903 -0.104 0.288 0.600 0.400 CB 1.453 6 residues pruned to eliminate duplicates Z: 7 5.464 1.392 0.410 0.714 1.000 0.333 CB 0.936 Z: 7 4.422 1.651 0.479 0.349 0.833 0.167 CB 1.045 Z: 6 3.768 1.521 0.218 0.722 1.000 0.800 O 0.744 Z: 10 4.329 1.623 0.257 0.643 0.778 0.556 O 0.796 Z: 6 3.273 1.450 0.305 0.567 0.600 0.200 O 1.208 Z: 6 4.591 1.681 0.192 0.289 1.000 0.400 CB 1.298 Z: 6 6.731 1.663 0.863 0.445 0.800 0.200 CA 1.285 Z: 7 3.331 1.509 0.180 0.446 0.667 0.500 CB 1.211 Z: 9 3.145 1.609 0.315 0.229 0.625 0.375 CB 1.153 Z: 8 5.085 1.899 0.325 0.245 0.714 0.143 CB 1.435 Z: 7 6.749 1.795 0.467 0.474 0.833 0.500 CB 1.289 6 1.773 1.909 0.408 0.100 0.400 0.400 N 1.229 ? Z: 6 6.813 1.873 0.533 0.565 0.600 0.600 CB 1.661 Z: 11 5.767 1.696 0.526 0.323 0.600 0.300 CB 1.427 Z: 7 2.294 1.281 0.236 0.385 0.833 0.500 CB 0.801 Z: 9 2.453 1.603 0.322 0.187 0.500 0.375 CB 1.191 Z: 6 2.223 1.816 0.241 0.333 0.400 0.400 CB 1.324 Z: 7 3.382 1.249 0.605 0.597 0.833 0.500 CB 0.753 Z: 12 6.665 1.841 0.528 0.313 0.727 0.455 CB 1.207 Z: 8 2.978 1.384 0.334 0.363 0.571 0.286 N 1.236 Z: 6 2.868 1.188 0.136 0.496 1.000 0.200 N 0.955 Z: 9 4.278 1.585 0.229 0.444 0.625 0.500 O 1.316 Z: 7 4.770 1.610 0.406 0.279 0.833 0.500 N 1.326 Z: 6 2.405 1.506 0.415 0.336 0.600 0.200 CB 1.006 Using tripeptides from previous cycle as seeds Z: 6 5.075 1.766 0.426 0.300 0.800 0.400 CB 1.408 Z: 6 3.801 1.539 0.097 0.379 1.000 0.000 CB 1.145 5 residues pruned to eliminate duplicates Z: 6 2.503 1.085 0.457 0.675 1.000 0.600 O 0.602 Z: 6 2.698 1.389 0.040 0.468 0.800 0.800 O 1.079 6 residues pruned to eliminate duplicates Z: 7 3.596 1.233 0.662 0.418 0.833 0.167 CB 0.936 Z: 8 7.608 1.905 0.385 0.488 0.714 0.286 O 1.545 Z: 9 15.177 1.780 0.501 0.878 1.000 0.875 CB 1.457 21 residues pruned to eliminate duplicates Z: 10 12.031 1.699 0.388 0.695 1.000 0.667 N 1.423 10 residues pruned to eliminate duplicates Z: 6 8.565 1.959 0.347 0.654 0.800 0.800 O 1.572 6 residues pruned to eliminate duplicates Z: 8 10.372 1.773 0.500 0.662 0.857 0.714 O 1.480 7 residues pruned to eliminate duplicates Z: 8 7.771 1.764 0.358 0.693 0.714 0.571 CB 1.439 8 residues pruned to eliminate duplicates Z: 6 3.209 2.001 0.277 0.409 0.400 0.000 N 1.545 6 residues pruned to eliminate duplicates Z: 9 4.257 1.672 0.668 0.302 0.625 0.250 N 1.077 Z: 9 7.413 1.391 0.920 0.586 0.875 0.375 O 1.032 Z: 8 5.051 1.329 0.623 0.535 0.857 0.571 N 0.997 8 residues pruned to eliminate duplicates Z: 6 3.247 1.681 0.217 0.216 0.800 0.600 N 1.240 6 residues pruned to eliminate duplicates Z: 8 3.839 1.728 0.381 0.469 0.714 0.429 CB 0.879 Z: 6 10.317 1.932 1.012 0.690 0.800 0.200 CB 1.246 Z: 6 10.596 1.899 0.781 0.688 1.000 0.000 CB 1.180 6 residues pruned to eliminate duplicates Z: 7 7.529 1.354 0.857 0.643 1.000 0.500 CB 1.070 Z: 6 3.164 1.547 1.029 0.408 0.400 0.200 O 1.241 6 residues pruned to eliminate duplicates Z: 9 7.386 1.667 0.826 0.569 0.625 0.500 N 1.283 Z: 6 11.348 1.726 0.706 0.862 1.000 0.600 N 1.266 8 residues pruned to eliminate duplicates Z: 7 6.005 1.293 0.844 0.761 0.833 0.167 N 0.978 5 residues pruned to eliminate duplicates Z: 8 9.155 1.447 0.959 0.842 1.000 0.714 N 0.909 8 residues pruned to eliminate duplicates Z: 6 7.996 1.809 0.378 0.789 1.000 0.800 O 1.113 Z: 7 5.193 1.516 0.552 0.761 1.000 0.500 O 0.714 5 residues pruned to eliminate duplicates Z: 6 4.167 1.583 0.178 0.582 1.000 0.400 N 0.923 6 residues pruned to eliminate duplicates Z: 6 5.019 2.053 0.796 0.416 0.800 0.400 CB 0.831 Z: 6 6.849 2.004 0.500 0.757 0.800 0.800 CB 1.014 6 residues pruned to eliminate duplicates Z: 6 6.613 1.581 1.126 0.556 0.600 0.200 O 1.390 5 residues pruned to eliminate duplicates Z: 6 8.336 1.563 0.834 0.688 0.800 0.200 CB 1.367 Z: 6 9.852 1.653 0.611 0.728 1.000 1.000 O 1.348 Z: 7 7.283 1.752 0.176 0.727 1.000 0.667 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 7.674 2.042 0.206 0.561 1.000 0.286 CB 1.110 9 residues pruned to eliminate duplicates Z: 8 13.275 1.970 0.398 0.706 1.000 0.571 CB 1.511 17 residues pruned to eliminate duplicates Z: 8 11.732 1.849 0.594 0.834 1.000 0.571 CB 1.128 8 residues pruned to eliminate duplicates Z: 8 14.641 1.952 0.719 0.701 0.857 0.571 CB 1.602 8 residues pruned to eliminate duplicates Z: 7 9.589 1.990 0.431 0.651 0.833 0.667 CB 1.433 7 residues pruned to eliminate duplicates Z: 13 8.534 1.813 0.446 0.464 0.750 0.417 CB 1.301 13 residues pruned to eliminate duplicates Z: 7 8.388 1.964 0.339 0.683 0.833 0.000 CB 1.320 7 residues pruned to eliminate duplicates Z: 7 10.315 2.036 0.568 0.703 0.833 0.167 CB 1.316 Z: 10 9.449 1.772 0.405 0.679 0.889 0.778 CB 1.207 Z: 7 12.424 1.929 0.522 0.768 1.000 0.667 CB 1.362 8 residues pruned to eliminate duplicates Z: 6 8.267 1.855 0.509 0.717 0.800 0.600 O 1.356 6 residues pruned to eliminate duplicates Z: 8 8.675 2.106 0.533 0.550 0.714 0.286 CB 1.355 16 residues pruned to eliminate duplicates Z: 7 10.478 1.858 0.393 0.720 1.000 0.333 CB 1.356 7 residues pruned to eliminate duplicates Z: 10 13.584 1.907 0.497 0.780 1.000 0.667 CB 1.239 Z: 6 17.843 2.287 0.310 0.834 1.000 0.400 O 1.996 7 residues pruned to eliminate duplicates Z: 7 18.906 2.272 0.447 0.778 1.000 0.667 CB 1.837 9 residues pruned to eliminate duplicates Z: 7 15.417 2.155 0.830 0.812 0.833 0.667 CB 1.460 6 residues pruned to eliminate duplicates Z: 9 18.522 2.131 0.558 0.822 1.000 0.875 CB 1.492 8 residues pruned to eliminate duplicates Z: 8 17.798 2.065 0.656 0.900 1.000 0.714 CB 1.405 8 residues pruned to eliminate duplicates Z: 11 10.296 1.942 0.383 0.723 0.700 0.600 CB 1.416 Z: 11 9.739 1.852 0.121 0.808 0.900 0.800 CB 1.261 11 residues pruned to eliminate duplicates Z: 9 5.002 2.138 -0.016 0.537 0.750 0.625 CB 1.080 8 residues pruned to eliminate duplicates Z: 10 7.333 1.952 -0.011 0.744 0.667 0.667 CB 1.526 11 residues pruned to eliminate duplicates Z: 7 11.627 2.139 0.352 0.561 1.000 0.500 N 1.547 Z: 9 13.400 1.808 0.728 0.797 0.875 0.250 CB 1.336 7 residues pruned to eliminate duplicates Z: 8 10.524 1.965 0.659 0.773 0.857 0.714 CB 1.118 Z: 9 12.183 1.608 0.863 0.763 0.875 0.375 N 1.302 25 residues pruned to eliminate duplicates Z: 11 11.499 1.787 0.357 0.692 0.900 0.500 CB 1.397 10 residues pruned to eliminate duplicates Z: 7 14.727 1.815 0.890 0.781 1.000 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 8 12.297 1.886 0.965 0.742 0.857 0.571 CB 1.177 10 residues pruned to eliminate duplicates Z: 11 12.148 1.981 0.579 0.707 0.900 0.600 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 14.180 1.801 0.678 0.851 1.000 1.000 CB 1.098 9 residues pruned to eliminate duplicates Z: 11 8.073 1.775 0.614 0.662 0.700 0.500 CB 1.096 11 residues pruned to eliminate duplicates Z: 10 8.455 1.975 0.727 0.434 0.667 0.222 CB 1.327 20 residues pruned to eliminate duplicates Z: 10 12.357 2.024 0.656 0.634 0.778 0.444 N 1.394 10 residues pruned to eliminate duplicates Z: 8 9.721 1.821 0.455 0.525 1.000 0.571 CB 1.353 8 residues pruned to eliminate duplicates Z: 6 3.064 1.802 0.434 0.505 0.400 0.200 N 1.319 Z: 9 9.377 1.557 0.565 0.602 0.875 0.750 CB 1.411 Z: 7 8.298 1.493 0.503 0.781 1.000 0.667 O 1.179 7 residues pruned to eliminate duplicates Z: 6 2.418 1.566 0.689 0.455 0.600 0.600 N 0.713 6 residues pruned to eliminate duplicates Z: 8 3.159 1.822 0.422 0.208 0.571 0.000 CB 1.140 Z: 7 6.393 1.614 0.535 0.581 0.833 0.500 CB 1.170 6 residues pruned to eliminate duplicates Z: 6 6.889 1.741 0.866 0.640 0.600 0.600 N 1.387 6 residues pruned to eliminate duplicates Z: 6 4.642 1.876 0.182 0.348 0.800 0.600 CB 1.380 6 residues pruned to eliminate duplicates Z: 9 12.256 2.003 0.777 0.539 0.875 0.500 N 1.339 Z: 9 7.336 1.915 0.076 0.434 1.000 0.250 CB 1.348 9 residues pruned to eliminate duplicates Z: 8 7.727 1.876 0.204 0.592 0.857 0.714 O 1.381 8 residues pruned to eliminate duplicates Z: 10 7.109 1.866 0.229 0.436 0.778 0.444 CB 1.419 10 residues pruned to eliminate duplicates Z: 7 4.041 1.998 0.364 0.539 0.667 0.333 CB 0.874 Z: 6 9.522 1.847 0.395 0.729 1.000 0.600 CB 1.345 Z: 6 7.175 1.681 0.535 0.835 1.000 0.400 CB 0.931 5 residues pruned to eliminate duplicates Z: 7 6.410 1.782 0.442 0.677 0.833 0.167 CB 1.038 6 residues pruned to eliminate duplicates Z: 7 4.011 1.749 0.230 0.468 0.833 0.500 CB 0.943 177 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 7 E: 7 F: 6 G: 6 H: 6 I: 7 J: 10 K: 9 L: 7 M: 9 N: 8 O: 8 P: 8 Q: 9 R: 12 S: 12 T: 9 U: 9 V: 8 CC for partial structure against native data = 6.91 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.535, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.642, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.660, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.652, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.646, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.640, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2073 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 522 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.053 2.092 -0.198 0.781 1.000 0.800 O 1.678 7 1.281 1.704 0.436 0.174 0.333 0.167 CB 0.951 ? B: 6 4.497 1.760 0.370 0.831 1.000 1.000 CB 0.627 C: 6 7.777 1.755 0.340 0.714 1.000 0.600 CB 1.218 4 residues pruned to eliminate duplicates D: 8 8.469 1.565 0.590 0.573 0.857 0.714 O 1.398 E: 7 3.949 1.761 -0.053 0.795 1.000 1.000 CB 0.747 6 residues pruned to eliminate duplicates F: 7 2.544 1.719 0.135 0.183 0.667 0.667 CB 1.170 G: 6 9.276 2.040 0.086 0.883 1.000 1.000 CB 1.354 H: 6 11.079 1.919 0.530 0.614 1.000 0.800 N 1.514 I: 11 6.283 1.825 0.014 0.448 0.800 0.500 CB 1.415 7 residues pruned to eliminate duplicates J: 6 6.791 1.941 0.422 0.544 0.800 0.600 N 1.317 6 1.184 1.574 0.391 0.444 0.800 0.400 CB 0.320 ? K: 6 4.522 1.842 0.591 0.283 0.600 0.600 N 1.469 L: 10 3.512 1.744 0.581 0.233 0.444 0.222 CB 1.303 M: 7 2.839 1.608 0.387 0.282 0.667 0.500 CB 0.996 N: 6 4.601 2.026 0.048 0.655 0.800 0.600 CB 1.048 O: 7 5.805 1.442 0.378 0.749 0.833 0.833 O 1.147 P: 6 2.303 1.591 0.591 0.185 0.600 0.400 N 0.990 Q: 8 2.763 1.933 0.093 0.182 0.571 0.286 CB 1.269 R: 6 11.686 1.780 0.663 0.859 1.000 1.000 N 1.299 5 residues pruned to eliminate duplicates 6 1.898 1.610 0.523 0.264 0.600 0.200 N 0.756 ? S: 6 3.232 1.288 0.629 0.730 0.800 0.800 N 0.700 T: 8 5.073 1.513 0.200 0.771 1.000 0.571 CB 0.831 U: 6 8.882 1.827 0.446 0.786 0.800 0.400 CB 1.461 V: 6 6.315 1.767 0.588 0.390 1.000 0.600 CB 1.131 7 residues pruned to eliminate duplicates W: 6 3.716 1.715 0.196 0.416 0.800 0.400 CB 1.105 X: 6 6.620 1.647 0.499 0.592 0.800 0.400 CB 1.372 7 residues pruned to eliminate duplicates Y: 8 7.181 1.491 0.596 0.832 0.857 0.857 CB 0.999 Z: 6 3.716 1.694 0.292 0.445 0.600 0.400 N 1.340 Z: 8 5.475 1.580 0.593 0.292 0.714 0.429 CB 1.453 Z: 6 4.648 1.590 0.774 0.357 0.600 0.200 O 1.434 10 residues pruned to eliminate duplicates Z: 7 3.625 1.472 0.036 0.398 1.000 0.667 N 1.080 Z: 7 5.428 1.755 0.358 0.202 0.833 0.333 CB 1.590 Z: 7 9.529 1.672 0.562 0.750 1.000 0.667 CB 1.192 Z: 9 10.216 1.713 0.736 0.756 0.750 0.625 O 1.289 Z: 6 4.536 1.476 0.721 0.397 0.800 0.600 CB 1.113 Z: 6 10.592 1.771 0.803 0.783 1.000 0.600 CB 1.157 Z: 6 3.947 2.434 0.524 0.100 0.400 0.200 O 1.983 Z: 6 7.013 1.946 0.886 0.612 0.800 0.600 CB 0.961 Z: 7 3.684 1.551 0.526 0.397 0.667 0.500 CB 1.062 Z: 6 6.287 1.634 0.367 0.540 1.000 0.600 CB 1.210 6 1.237 1.254 0.446 0.406 0.400 0.200 CB 0.843 ? Z: 6 2.462 1.613 0.280 0.636 0.800 0.600 CB 0.587 Z: 6 5.672 1.539 0.155 0.712 0.800 0.200 O 1.472 6 1.894 1.424 0.610 0.311 0.600 0.400 CB 0.760 ? Z: 7 4.439 1.472 0.739 0.467 0.667 0.333 N 1.098 Z: 8 6.070 1.137 0.921 0.762 1.000 0.571 N 0.833 Z: 6 3.109 1.681 0.704 0.295 0.800 0.400 N 0.763 Z: 8 4.171 1.485 0.815 0.316 0.714 0.286 O 1.003 Z: 6 2.883 1.722 0.530 0.417 0.600 0.400 CB 0.889 Z: 6 5.614 1.773 0.853 0.280 0.800 0.400 N 1.225 Z: 6 4.454 1.443 0.978 0.254 1.000 0.200 N 0.926 Z: 8 2.696 1.454 0.538 0.207 0.571 0.286 N 1.128 6 0.950 1.809 0.277 0.133 0.400 0.200 CB 0.726 ? Z: 6 5.221 1.454 1.121 0.499 0.600 0.400 CB 1.263 Z: 13 6.180 1.347 0.472 0.548 0.917 0.667 O 0.937 Z: 8 3.518 1.545 0.572 0.171 0.571 0.143 CB 1.428 Z: 7 2.190 1.635 0.015 0.236 0.667 0.333 CB 1.099 Z: 6 4.474 1.847 0.374 0.326 0.800 0.200 N 1.193 Z: 6 5.683 1.455 0.730 0.812 0.800 0.600 CB 0.962 Z: 7 3.484 1.708 0.593 0.146 0.667 0.333 N 1.214 Z: 6 2.459 1.368 0.352 0.425 0.600 0.600 N 1.071 Z: 7 2.756 1.735 0.027 0.217 0.833 0.333 CB 1.057 Z: 7 4.074 1.516 0.249 0.818 0.667 0.500 O 1.000 Z: 9 3.085 1.605 0.548 0.130 0.625 0.250 N 1.114 Z: 10 3.427 1.620 0.221 0.319 0.556 0.333 CB 1.268 Z: 6 4.810 1.405 0.753 0.617 0.800 0.800 O 0.977 6 residues pruned to eliminate duplicates Z: 6 3.373 1.392 0.457 0.669 0.800 0.600 CB 0.796 Z: 6 3.463 1.333 0.082 0.855 1.000 0.800 CB 0.793 Z: 7 2.165 1.307 0.331 0.267 0.667 0.333 O 0.993 Z: 7 3.452 1.735 0.604 0.083 0.667 0.500 N 1.303 Z: 7 5.738 1.755 0.488 0.325 0.833 0.500 N 1.305 Z: 7 5.629 1.817 0.592 0.245 0.667 0.333 N 1.601 Z: 8 3.879 1.480 0.130 0.313 1.000 0.429 CB 1.079 Z: 6 2.642 1.459 0.373 0.712 0.800 0.600 CB 0.608 Z: 8 2.929 1.605 0.314 0.278 0.571 0.429 N 1.180 Z: 7 4.423 1.594 0.259 0.331 0.833 0.167 CB 1.300 Z: 7 5.838 1.514 0.572 0.272 1.000 0.333 O 1.298 Z: 7 4.293 1.493 0.304 0.588 1.000 0.500 CB 0.828 7 residues pruned to eliminate duplicates Z: 6 3.998 2.031 0.390 0.472 0.600 0.400 CB 1.086 Z: 7 7.388 1.641 0.569 0.499 1.000 0.667 N 1.173 Z: 6 2.403 1.448 0.466 0.254 0.600 0.200 O 1.118 Z: 6 2.264 1.267 0.572 0.169 0.800 0.600 O 0.949 Z: 7 2.807 1.387 0.200 0.248 1.000 0.333 CB 0.921 Z: 11 5.706 1.539 0.259 0.471 0.800 0.400 O 1.199 Z: 6 2.616 1.142 0.391 0.593 0.800 0.800 CB 0.843 Z: 8 3.590 1.572 0.624 0.213 0.571 0.286 O 1.305 Z: 7 2.675 1.377 0.633 0.424 0.667 0.500 CB 0.788 Z: 9 4.983 1.531 0.412 0.372 0.750 0.625 O 1.247 Using tripeptides from previous cycle as seeds Z: 7 10.208 2.120 0.509 0.583 0.667 0.500 O 1.804 Z: 7 8.918 1.855 0.637 0.676 0.667 0.500 O 1.530 6 residues pruned to eliminate duplicates Z: 7 14.275 1.839 0.897 0.805 0.833 0.667 O 1.536 7 residues pruned to eliminate duplicates Z: 7 11.108 1.806 0.908 0.647 0.833 0.667 CB 1.377 Z: 8 2.825 1.541 0.307 0.611 1.000 0.857 CB 0.477 Z: 8 7.103 1.432 0.647 0.663 0.857 0.429 CB 1.142 Z: 10 6.984 1.412 0.609 0.651 1.000 0.556 CB 0.890 16 residues pruned to eliminate duplicates Z: 7 4.491 1.691 0.427 0.781 1.000 0.833 CB 0.593 7 residues pruned to eliminate duplicates Z: 8 4.557 1.717 0.354 0.440 0.714 0.286 CB 1.103 8 residues pruned to eliminate duplicates Z: 7 7.984 2.005 0.203 0.516 0.833 0.500 CB 1.597 Z: 7 7.875 1.925 0.246 0.528 0.833 0.333 CB 1.564 6 residues pruned to eliminate duplicates Z: 6 6.158 1.824 0.102 0.428 1.000 0.800 O 1.476 6 residues pruned to eliminate duplicates Z: 8 7.601 1.989 0.204 0.434 1.000 0.286 CB 1.285 8 residues pruned to eliminate duplicates 6 1.755 1.213 0.404 0.444 0.800 0.400 CB 0.611 ? Z: 8 7.258 1.677 0.235 0.608 0.857 0.714 N 1.395 Z: 6 10.270 1.904 0.414 0.822 0.800 0.600 CB 1.613 7 residues pruned to eliminate duplicates Z: 6 7.415 1.792 0.278 0.777 1.000 0.400 CB 1.134 5 residues pruned to eliminate duplicates Z: 6 4.999 1.629 0.593 0.836 0.800 0.600 N 0.806 6 residues pruned to eliminate duplicates Z: 6 2.934 1.577 -0.023 0.600 0.800 0.200 CB 0.967 4 residues pruned to eliminate duplicates Z: 9 10.655 1.672 0.607 0.697 0.875 0.750 CB 1.339 9 residues pruned to eliminate duplicates Z: 6 7.238 1.687 0.321 0.851 1.000 0.200 N 1.074 6 residues pruned to eliminate duplicates Z: 9 3.332 1.705 0.335 0.317 0.625 0.250 CB 1.013 9 residues pruned to eliminate duplicates Z: 7 3.499 1.686 0.130 0.291 0.667 0.333 O 1.421 Z: 7 3.106 1.533 0.243 0.416 0.833 0.500 O 0.871 7 residues pruned to eliminate duplicates Z: 8 6.405 1.246 0.939 0.518 1.000 0.286 O 0.985 Z: 8 6.319 1.303 0.755 0.534 0.857 0.143 N 1.178 Z: 7 5.832 1.493 0.575 0.893 0.833 0.667 CB 0.872 Z: 7 4.835 1.414 0.647 0.663 0.667 0.333 O 1.093 5 residues pruned to eliminate duplicates Z: 6 6.491 1.711 0.483 0.725 1.000 0.400 CB 0.934 6 residues pruned to eliminate duplicates Z: 7 2.201 1.467 0.228 0.460 0.667 0.333 CB 0.780 6 residues pruned to eliminate duplicates Z: 8 6.199 1.520 0.427 0.635 0.857 0.571 CB 1.110 10 residues pruned to eliminate duplicates Z: 7 6.526 1.863 0.207 0.694 0.833 0.500 CB 1.192 Z: 7 7.000 1.830 -0.008 0.788 1.000 0.667 O 1.222 7 residues pruned to eliminate duplicates Z: 8 4.391 1.800 0.356 0.427 0.857 0.286 CB 0.856 Z: 6 8.946 1.751 0.559 0.731 1.000 0.800 CB 1.191 Z: 8 6.532 1.690 0.365 0.706 0.857 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 7 5.739 1.791 0.480 0.646 0.833 0.500 CB 0.926 7 residues pruned to eliminate duplicates Z: 8 3.343 1.581 0.485 0.342 0.714 0.286 CB 0.896 Z: 6 2.693 1.632 0.297 0.253 0.600 0.400 CB 1.259 Z: 7 8.162 1.769 0.124 0.701 1.000 0.333 O 1.395 Z: 8 4.076 1.627 0.226 0.520 0.714 0.286 O 1.060 9 residues pruned to eliminate duplicates Z: 6 6.623 1.421 0.994 0.763 1.000 0.800 CB 0.828 14 residues pruned to eliminate duplicates Z: 7 12.416 1.954 0.597 0.772 0.833 0.500 CB 1.532 9 residues pruned to eliminate duplicates Z: 6 8.054 1.753 0.340 0.642 1.000 0.800 N 1.343 5 residues pruned to eliminate duplicates Z: 8 17.508 2.044 0.601 0.850 1.000 0.714 CB 1.498 8 residues pruned to eliminate duplicates Z: 9 14.214 1.976 0.799 0.773 1.000 0.750 CB 1.111 9 residues pruned to eliminate duplicates Z: 8 9.713 1.996 0.620 0.528 0.714 0.571 O 1.546 8 residues pruned to eliminate duplicates Z: 8 11.387 2.019 0.540 0.708 0.857 0.714 CB 1.337 7 residues pruned to eliminate duplicates Z: 7 14.968 2.035 0.607 0.826 0.833 0.667 O 1.691 Z: 6 8.886 2.238 -0.055 0.802 1.000 0.800 CB 1.443 Z: 6 12.158 1.971 0.320 0.858 1.000 0.800 CB 1.540 5 residues pruned to eliminate duplicates Z: 7 7.491 1.958 0.552 0.557 0.833 0.500 CB 1.142 7 residues pruned to eliminate duplicates Z: 11 8.458 2.020 0.692 0.380 0.700 0.200 CB 1.271 8 residues pruned to eliminate duplicates Z: 9 9.609 1.927 0.327 0.789 0.875 0.250 CB 1.178 7 residues pruned to eliminate duplicates Z: 9 6.579 1.709 0.302 0.684 0.625 0.375 N 1.414 8 residues pruned to eliminate duplicates Z: 9 8.878 1.772 0.325 0.703 0.750 0.125 N 1.481 9 residues pruned to eliminate duplicates Z: 9 8.167 1.826 0.161 0.713 0.875 0.250 CB 1.284 9 residues pruned to eliminate duplicates Z: 6 4.724 1.776 0.978 0.290 0.600 0.400 CB 1.268 Z: 7 7.169 1.695 0.402 0.662 0.833 0.333 CB 1.271 Z: 6 6.940 1.700 0.323 0.787 0.800 0.400 CB 1.340 6 residues pruned to eliminate duplicates Z: 10 11.106 1.876 0.595 0.570 0.889 0.667 CB 1.301 14 residues pruned to eliminate duplicates Z: 12 11.119 1.775 0.295 0.834 0.909 0.818 CB 1.203 16 residues pruned to eliminate duplicates Z: 11 8.186 1.664 0.070 0.803 0.900 0.600 CB 1.240 10 residues pruned to eliminate duplicates Z: 11 11.115 1.715 0.319 0.808 1.000 0.600 CB 1.188 11 residues pruned to eliminate duplicates Z: 11 12.344 1.748 0.378 0.888 1.000 0.900 CB 1.167 11 residues pruned to eliminate duplicates Z: 7 5.746 1.517 0.811 0.764 0.833 0.667 CB 0.811 7 residues pruned to eliminate duplicates Z: 9 10.008 1.634 0.367 0.829 1.000 0.625 O 1.191 9 residues pruned to eliminate duplicates Z: 7 5.031 1.763 0.546 0.255 0.833 0.500 CB 1.197 Z: 8 6.513 1.751 0.572 0.632 0.571 0.571 CB 1.383 7 residues pruned to eliminate duplicates Z: 7 8.146 1.570 0.881 0.689 0.833 0.667 N 1.136 7 residues pruned to eliminate duplicates Z: 6 9.297 1.447 0.858 0.825 1.000 1.000 N 1.167 6 residues pruned to eliminate duplicates Z: 6 2.301 1.349 0.221 0.534 0.800 0.400 N 0.755 6 residues pruned to eliminate duplicates Z: 7 3.082 1.353 0.374 0.358 0.667 0.167 N 1.183 4 residues pruned to eliminate duplicates 6 1.584 1.552 0.666 0.205 0.600 0.200 CB 0.648 ? Z: 6 4.770 1.646 0.288 0.531 0.800 0.400 N 1.219 Z: 7 5.033 1.695 0.536 0.467 0.667 0.167 CB 1.224 7 residues pruned to eliminate duplicates Z: 9 2.986 1.718 0.424 0.683 0.750 0.375 CB 0.486 7 residues pruned to eliminate duplicates Z: 7 6.317 1.465 0.476 0.777 1.000 0.667 CB 0.934 7 residues pruned to eliminate duplicates Z: 6 3.409 1.427 0.731 0.585 0.600 0.400 CB 0.948 4 residues pruned to eliminate duplicates Z: 7 4.240 1.413 0.350 0.619 0.833 0.333 O 0.973 182 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 6 E: 8 F: 7 G: 6 H: 6 I: 8 J: 7 K: 7 L: 10 M: 8 N: 8 O: 8 P: 6 Q: 11 R: 7 S: 11 T: 13 U: 11 V: 10 CC for partial structure against native data = 10.14 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.547, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.639, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.643, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.627, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2051 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 517 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.997 1.817 1.003 0.242 0.667 0.167 CB 1.133 B: 8 8.417 1.843 0.154 0.681 0.857 0.571 CB 1.479 C: 10 4.688 1.839 0.224 0.329 0.667 0.444 CB 1.256 D: 6 3.806 1.655 0.012 0.307 1.000 0.600 O 1.259 E: 8 8.898 1.775 0.341 0.615 0.857 0.571 CB 1.479 F: 11 5.464 1.709 0.175 0.496 0.700 0.200 CB 1.234 G: 9 4.622 1.960 -0.019 0.364 0.625 0.375 CB 1.573 9 residues pruned to eliminate duplicates H: 6 4.701 1.688 0.974 0.269 0.600 0.200 CB 1.368 I: 6 3.746 1.244 0.958 0.618 0.600 0.400 N 1.025 J: 6 3.951 1.573 0.255 0.374 0.800 0.400 CB 1.281 K: 6 5.292 1.802 0.543 0.581 0.600 0.400 O 1.312 L: 7 4.480 1.787 1.007 0.291 0.500 0.000 O 1.290 M: 9 4.150 1.492 0.613 0.167 0.750 0.500 O 1.218 N: 7 2.648 1.710 0.569 0.405 0.500 0.333 CB 0.890 O: 8 7.038 1.771 0.302 0.340 0.857 0.571 N 1.601 P: 7 2.614 1.753 0.192 0.279 0.500 0.500 O 1.310 Q: 7 6.981 1.830 0.387 0.635 0.833 0.667 CB 1.187 R: 6 4.005 1.762 -0.106 0.565 0.800 0.600 CB 1.335 S: 8 5.390 1.672 0.198 0.717 0.714 0.571 N 1.171 T: 7 6.143 1.467 0.449 0.532 1.000 0.667 CB 1.144 U: 6 2.817 1.689 0.578 0.266 0.600 0.200 CB 1.029 V: 10 4.923 1.725 0.469 0.349 0.556 0.222 N 1.373 W: 6 3.963 1.990 -0.176 0.291 0.800 0.600 O 1.707 X: 11 3.483 1.584 0.430 0.242 0.500 0.200 O 1.311 Y: 8 3.066 1.492 0.283 0.206 0.714 0.429 CB 1.201 Z: 6 4.327 1.721 0.552 0.686 0.800 0.600 CB 0.764 Z: 7 4.810 1.616 0.384 0.436 0.833 0.667 N 1.126 Z: 7 3.008 1.432 0.059 0.412 0.833 0.500 N 1.065 Z: 7 4.319 1.624 0.064 0.665 0.833 0.500 N 1.051 Z: 6 6.190 1.746 0.268 0.656 0.800 0.800 CB 1.352 Z: 8 4.530 1.519 0.350 0.640 0.857 0.286 CB 0.854 Z: 8 6.269 1.493 0.593 0.646 1.000 0.571 CB 0.869 8 residues pruned to eliminate duplicates Z: 8 3.949 1.506 0.466 0.405 0.714 0.571 O 1.046 Z: 7 3.523 1.129 0.433 0.538 0.833 0.667 O 1.028 Z: 7 2.986 1.480 0.280 0.560 0.833 0.500 CB 0.728 Z: 6 3.394 1.654 0.358 0.280 0.600 0.400 N 1.444 Z: 6 2.836 1.324 0.113 0.504 1.000 0.600 CB 0.858 Z: 7 5.546 1.683 0.178 0.714 0.833 0.500 CB 1.129 Z: 6 3.482 1.734 -0.051 0.571 0.800 0.400 CB 1.105 Z: 7 4.035 2.020 -0.182 0.309 0.833 0.333 CB 1.478 7 residues pruned to eliminate duplicates Z: 6 2.051 1.349 0.027 0.227 0.800 0.200 CB 1.139 Z: 9 3.143 1.365 0.171 0.346 0.750 0.500 N 1.095 Z: 8 5.975 1.482 1.265 0.593 0.714 0.286 N 0.861 Z: 9 2.897 1.655 -0.038 0.361 0.625 0.500 CB 1.196 Z: 7 6.133 1.763 0.428 0.316 0.833 0.500 O 1.463 Z: 7 3.437 1.636 0.485 0.271 0.833 0.667 CB 0.899 Z: 7 6.614 1.578 0.076 0.667 1.000 0.667 O 1.363 Z: 6 2.543 1.804 -0.081 0.193 0.600 0.600 O 1.649 6 residues pruned to eliminate duplicates Z: 7 5.267 1.848 0.392 0.275 0.833 0.500 N 1.295 Z: 7 3.220 1.267 0.806 0.353 0.833 0.833 O 0.809 Z: 10 6.155 1.790 0.576 0.354 0.556 0.222 CB 1.534 Z: 6 4.225 1.636 0.488 0.380 0.600 0.400 CB 1.470 Z: 6 7.949 1.635 0.616 0.673 0.800 0.600 O 1.434 Z: 7 4.651 1.791 0.415 0.449 0.667 0.333 CB 1.184 Z: 9 3.199 1.376 0.090 0.317 0.875 0.625 CB 1.055 Z: 6 2.690 1.664 0.568 0.480 0.400 0.400 N 1.176 Z: 6 3.574 1.635 1.160 0.207 0.600 0.200 CB 1.067 Z: 9 3.252 1.696 0.321 0.207 0.500 0.375 CB 1.452 Z: 6 5.281 1.537 0.793 0.584 0.600 0.200 CB 1.317 Z: 6 4.214 1.515 0.473 0.511 0.800 0.400 CB 1.043 6 residues pruned to eliminate duplicates Z: 6 3.112 1.819 0.320 0.229 0.600 0.400 N 1.325 6 1.153 0.999 1.027 0.674 0.800 0.800 CB 0.271 ? Z: 8 4.584 1.495 0.590 0.319 0.714 0.286 O 1.247 Z: 6 2.509 1.642 0.137 0.302 0.600 0.400 CB 1.249 Z: 7 2.291 1.496 0.123 0.337 0.833 0.500 CB 0.798 Z: 6 2.862 1.189 0.785 0.289 0.800 0.600 CB 0.954 Z: 9 6.922 1.326 0.752 0.766 1.000 0.625 CB 0.832 6 1.449 1.471 -0.198 0.294 0.800 0.600 CB 0.865 ? 9 1.851 1.271 0.183 0.176 0.625 0.250 CB 1.030 ? Z: 7 3.863 1.403 0.286 0.739 0.667 0.500 N 1.059 Z: 8 4.684 1.409 0.600 0.618 0.714 0.714 CB 0.983 Z: 6 3.945 1.788 0.420 0.150 0.800 0.200 O 1.335 Z: 6 6.179 1.422 0.886 0.703 1.000 0.600 CB 0.856 Z: 8 4.167 1.591 0.531 0.196 0.714 0.143 N 1.301 Z: 7 3.005 1.455 0.106 0.413 0.833 0.500 CB 1.002 6 1.158 1.108 0.098 0.103 0.800 0.200 N 0.881 ? Using tripeptides from previous cycle as seeds Z: 7 4.307 1.997 0.256 0.521 0.500 0.333 CB 1.373 Z: 7 6.120 2.030 -0.156 0.855 1.000 1.000 CB 1.076 8 residues pruned to eliminate duplicates Z: 8 9.354 1.897 0.026 0.817 1.000 0.857 CB 1.379 6 residues pruned to eliminate duplicates Z: 7 10.794 2.090 0.309 0.774 1.000 0.833 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 10.514 1.905 0.357 0.693 1.000 0.714 CB 1.288 8 residues pruned to eliminate duplicates Z: 7 5.919 1.502 0.562 0.747 0.833 0.500 CB 0.991 6 residues pruned to eliminate duplicates Z: 8 6.605 1.387 0.478 0.864 0.857 0.571 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 7.707 1.524 0.423 0.774 1.000 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 10 6.386 1.437 0.278 0.790 0.889 0.667 CB 1.011 8 residues pruned to eliminate duplicates Z: 7 2.767 1.380 0.391 0.811 0.500 0.333 O 0.898 7 residues pruned to eliminate duplicates Z: 9 2.995 1.740 0.269 0.241 0.625 0.250 CB 1.035 9 residues pruned to eliminate duplicates Z: 6 2.772 1.749 0.163 0.489 0.800 0.600 CB 0.770 5 residues pruned to eliminate duplicates Z: 7 6.942 1.660 0.562 0.759 0.833 0.667 CB 1.042 Z: 8 8.655 1.701 0.684 0.766 0.857 0.429 CB 1.052 14 residues pruned to eliminate duplicates Z: 7 8.297 1.790 0.368 0.709 1.000 0.667 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 2.624 1.588 0.121 0.244 0.667 0.333 N 1.214 Z: 9 7.596 1.420 0.489 0.607 0.875 0.375 O 1.312 Z: 6 9.463 1.758 0.884 0.784 0.800 0.400 N 1.244 9 residues pruned to eliminate duplicates Z: 6 6.924 1.908 0.511 0.475 0.800 0.600 N 1.377 6 residues pruned to eliminate duplicates Z: 7 4.800 1.422 0.305 0.859 1.000 0.667 O 0.777 Z: 6 6.594 1.770 0.207 0.804 1.000 1.000 O 1.059 Z: 8 11.953 1.752 0.637 0.767 1.000 0.714 CB 1.243 6 residues pruned to eliminate duplicates Z: 6 4.476 1.759 0.191 0.486 0.800 0.400 CB 1.210 Z: 7 5.684 1.936 -0.053 0.815 0.667 0.667 CB 1.444 Z: 6 6.613 2.282 0.411 0.292 0.600 0.400 CB 1.934 Z: 11 4.809 1.913 0.358 0.310 0.500 0.400 CB 1.446 20 residues pruned to eliminate duplicates Z: 6 5.174 1.673 0.723 0.679 0.600 0.200 O 1.135 6 residues pruned to eliminate duplicates Z: 12 5.992 1.741 0.287 0.461 0.636 0.273 CB 1.317 Z: 6 4.242 1.386 0.071 0.766 1.000 0.200 O 1.009 18 residues pruned to eliminate duplicates Z: 8 3.552 1.911 0.613 0.192 0.429 0.286 CB 1.469 Z: 7 7.412 1.755 0.590 0.358 0.833 0.167 O 1.517 Z: 7 5.266 1.935 0.231 0.454 0.667 0.167 CB 1.419 6 residues pruned to eliminate duplicates Z: 9 3.378 1.735 -0.011 0.266 0.750 0.375 CB 1.212 9 residues pruned to eliminate duplicates Z: 8 9.361 1.712 0.560 0.523 0.857 0.429 CB 1.510 8 residues pruned to eliminate duplicates Z: 8 10.391 1.797 0.282 0.678 1.000 0.571 N 1.448 8 residues pruned to eliminate duplicates Z: 11 3.379 1.834 0.447 0.180 0.500 0.200 CB 1.185 Z: 6 5.311 1.706 0.391 0.509 1.000 0.200 CB 0.992 11 residues pruned to eliminate duplicates Z: 7 5.552 1.291 0.744 0.696 1.000 0.167 O 0.842 4 residues pruned to eliminate duplicates Z: 7 7.720 1.439 0.791 0.737 0.833 0.500 O 1.187 7 residues pruned to eliminate duplicates Z: 6 4.579 1.679 0.211 0.359 0.800 0.000 O 1.465 Z: 6 2.911 1.611 0.653 0.653 0.600 0.000 CB 0.706 Z: 6 5.846 1.664 0.022 0.842 1.000 0.800 CB 1.145 Z: 8 5.401 1.448 0.347 0.593 0.857 0.429 O 1.117 7 residues pruned to eliminate duplicates Z: 7 7.043 1.601 0.650 0.605 0.833 0.667 CB 1.182 8 residues pruned to eliminate duplicates Z: 12 6.086 1.498 0.469 0.441 0.727 0.364 O 1.218 7 residues pruned to eliminate duplicates Z: 9 6.890 1.687 0.299 0.525 0.750 0.375 O 1.445 10 residues pruned to eliminate duplicates Z: 12 8.523 1.361 0.709 0.562 0.909 0.545 CB 1.144 11 residues pruned to eliminate duplicates Z: 6 9.139 1.699 0.645 0.833 1.000 0.800 CB 1.097 4 residues pruned to eliminate duplicates Z: 6 8.362 1.568 0.586 0.723 1.000 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 7 5.524 2.045 0.723 0.477 0.500 0.500 CB 1.310 Z: 7 16.340 2.027 0.927 0.797 0.833 0.833 O 1.580 7 residues pruned to eliminate duplicates Z: 7 14.429 2.011 0.745 0.775 0.833 0.667 O 1.580 7 residues pruned to eliminate duplicates Z: 7 3.376 1.916 0.330 0.405 0.667 0.333 CB 0.897 Z: 8 4.505 1.843 0.493 0.679 0.714 0.571 CB 0.735 Z: 7 5.218 1.466 0.840 0.815 1.000 0.833 CB 0.601 13 residues pruned to eliminate duplicates Z: 10 4.683 1.684 0.458 0.698 0.889 0.667 CB 0.597 10 residues pruned to eliminate duplicates Z: 9 7.234 1.884 0.511 0.556 0.875 0.375 CB 0.972 10 residues pruned to eliminate duplicates Z: 10 6.039 1.490 0.718 0.729 0.889 0.556 CB 0.719 7 residues pruned to eliminate duplicates Z: 9 9.328 1.731 0.659 0.698 0.875 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 7 5.677 1.781 0.451 0.477 0.667 0.500 CB 1.377 Z: 6 4.092 1.891 0.289 0.591 0.600 0.600 CB 1.147 6 residues pruned to eliminate duplicates 7 0.702 1.503 1.246 0.711 0.667 0.167 N 0.105 ? Z: 8 3.609 1.480 1.777 0.606 0.571 0.286 N 0.525 6 residues pruned to eliminate duplicates Z: 10 7.991 1.643 0.588 0.761 0.889 0.556 CB 0.910 10 residues pruned to eliminate duplicates Z: 8 5.631 1.622 0.402 0.660 0.714 0.429 O 1.129 8 residues pruned to eliminate duplicates Z: 9 6.802 1.569 0.431 0.488 0.875 0.625 CB 1.239 Z: 7 6.743 1.615 0.357 0.694 0.833 0.333 N 1.262 7 residues pruned to eliminate duplicates Z: 6 7.210 1.667 0.235 0.682 1.000 0.600 O 1.326 6 residues pruned to eliminate duplicates Z: 6 3.411 1.900 -0.057 0.481 0.800 0.200 CB 1.085 6 residues pruned to eliminate duplicates Z: 7 5.949 1.809 0.423 0.473 0.833 0.167 CB 1.163 6 residues pruned to eliminate duplicates Z: 7 8.742 1.546 0.938 0.756 0.833 0.500 CB 1.138 7 residues pruned to eliminate duplicates 6 1.440 1.773 0.302 0.190 0.400 0.000 O 1.010 ? Z: 7 5.505 1.885 0.696 0.338 0.667 0.167 N 1.258 5 residues pruned to eliminate duplicates 6 1.922 1.720 0.054 0.696 0.400 0.400 O 0.991 ? Z: 6 2.980 1.867 0.105 0.450 0.600 0.400 CB 1.133 Z: 9 6.920 1.427 1.050 0.594 0.750 0.625 CB 1.019 6 residues pruned to eliminate duplicates 180 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 9 D: 7 E: 6 F: 8 G: 7 H: 9 I: 7 J: 8 K: 11 L: 8 M: 9 N: 6 O: 6 P: 14 Q: 7 R: 11 S: 9 T: 10 U: 9 CC for partial structure against native data = 9.29 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.553, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.648, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.665, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.642, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2068 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.433 2.032 0.452 0.605 0.800 0.400 CB 1.446 B: 8 8.702 1.802 0.154 0.726 1.000 0.857 O 1.290 C: 9 6.601 1.413 1.090 0.488 0.750 0.250 CA 1.067 D: 6 7.159 1.735 0.434 0.687 1.000 1.000 N 1.084 E: 7 12.146 1.699 0.669 0.606 1.000 0.667 CB 1.582 F: 11 5.050 1.566 0.114 0.368 0.800 0.500 CB 1.318 G: 8 6.502 1.691 0.157 0.661 1.000 0.571 CB 1.082 H: 8 3.915 1.475 0.407 0.311 0.714 0.429 N 1.231 I: 7 2.572 1.797 -0.198 0.321 0.833 0.667 CB 1.064 J: 9 3.974 1.537 0.118 0.303 0.875 0.625 CB 1.163 6 1.445 1.377 0.010 0.292 0.600 0.400 N 0.979 ? K: 7 6.857 1.623 0.406 0.677 0.833 0.667 O 1.251 L: 6 3.982 1.590 0.437 0.672 0.600 0.400 O 1.109 6 residues pruned to eliminate duplicates M: 7 6.669 1.569 0.657 0.678 1.000 0.500 N 0.889 N: 6 3.072 1.574 0.066 0.260 0.800 0.400 N 1.346 O: 7 3.212 1.725 0.325 0.247 0.667 0.333 CB 1.152 P: 10 5.842 1.568 0.625 0.230 0.778 0.222 N 1.346 Q: 6 3.095 1.637 0.407 0.396 0.800 0.800 CB 0.839 R: 7 8.156 1.781 0.272 0.628 0.833 0.667 O 1.563 S: 7 4.733 1.860 -0.183 0.604 0.833 0.500 O 1.383 T: 7 6.811 1.577 0.724 0.395 0.833 0.333 CB 1.372 U: 6 3.809 1.120 0.726 0.867 1.000 0.800 CB 0.645 V: 6 10.668 1.843 0.686 0.685 1.000 0.600 CB 1.296 W: 6 4.846 1.788 0.963 0.572 0.800 0.600 CB 0.720 X: 6 2.512 1.763 -0.202 0.242 0.800 0.600 CB 1.344 Y: 6 7.528 1.710 0.076 0.743 1.000 0.600 O 1.472 Z: 7 6.813 1.624 0.266 0.697 0.833 0.667 CB 1.357 Z: 7 2.939 1.268 0.305 0.461 0.833 0.667 CB 0.905 Z: 7 3.958 1.365 0.567 0.569 0.833 0.667 CB 0.848 Z: 8 6.133 2.029 0.487 0.335 0.571 0.286 CB 1.610 Z: 7 2.564 1.819 0.152 0.083 0.667 0.333 CB 1.285 Z: 7 3.016 1.602 -0.006 0.291 0.833 0.500 CB 1.173 Z: 7 2.869 1.567 -0.020 0.387 0.667 0.667 CB 1.289 Z: 6 4.260 1.335 0.183 0.729 1.000 0.600 CB 0.981 Z: 6 3.227 1.616 0.575 0.267 0.600 0.200 CB 1.232 Z: 6 4.290 1.858 0.491 0.304 0.600 0.400 N 1.436 Z: 6 4.995 1.255 0.464 0.646 1.000 0.600 CB 1.061 Z: 6 4.278 1.772 -0.221 0.720 1.000 0.400 CB 1.135 Z: 7 5.465 1.539 0.466 0.520 0.833 0.500 N 1.164 Z: 16 6.580 1.456 0.467 0.295 0.800 0.400 CB 1.250 Z: 10 5.928 1.828 0.624 0.165 0.667 0.333 O 1.500 Z: 6 3.494 1.613 -0.010 0.511 0.800 0.800 CB 1.210 Z: 6 4.427 1.390 0.404 0.456 1.000 0.600 O 1.061 Z: 6 3.631 1.747 0.350 0.297 0.800 0.800 CB 1.080 6 1.695 1.235 0.489 0.511 0.600 0.600 CB 0.680 ? Z: 7 2.084 1.649 0.067 0.243 0.500 0.333 CB 1.302 Z: 8 3.411 1.405 0.345 0.322 0.857 0.286 N 0.968 Z: 10 5.801 1.712 0.246 0.625 0.889 0.556 CB 0.906 Z: 7 2.273 1.525 0.355 0.274 0.500 0.500 CB 1.160 Z: 9 2.630 1.278 0.005 0.488 0.750 0.375 N 0.977 Z: 8 5.347 1.836 0.525 0.400 0.571 0.429 N 1.403 Z: 6 4.400 1.810 0.378 0.395 0.800 0.600 N 1.101 Z: 6 3.566 1.384 0.852 0.566 0.600 0.600 O 0.972 6 1.063 1.264 -0.042 0.226 0.600 0.200 CB 0.901 ? Z: 7 4.561 1.738 0.721 0.222 0.667 0.500 CB 1.294 Z: 7 4.043 1.546 0.250 0.646 0.667 0.333 CB 1.118 Z: 8 6.538 1.665 0.489 0.578 0.857 0.571 N 1.080 6 1.672 1.316 0.152 0.376 0.600 0.400 CB 0.939 ? Z: 7 3.076 1.384 0.359 0.318 0.833 0.333 CB 0.978 6 1.874 1.078 0.373 0.380 0.800 0.400 CB 0.805 ? Z: 12 3.141 1.495 0.558 0.140 0.545 0.091 CB 1.165 Z: 8 3.156 1.225 0.235 0.342 1.000 0.571 O 0.937 Z: 6 5.491 1.862 0.674 0.419 0.600 0.200 O 1.428 Z: 9 2.918 1.330 0.643 0.209 0.625 0.250 O 1.065 Z: 7 2.426 1.537 0.397 0.249 0.667 0.500 CB 0.924 Using tripeptides from previous cycle as seeds Z: 8 3.094 1.800 -0.148 0.405 0.714 0.429 CB 1.180 Z: 8 3.639 1.824 -0.041 0.304 0.857 0.286 CB 1.141 7 residues pruned to eliminate duplicates Z: 9 4.344 1.750 -0.004 0.442 0.750 0.125 CB 1.248 7 residues pruned to eliminate duplicates Z: 8 4.532 1.785 0.145 0.462 0.714 0.143 CB 1.220 11 residues pruned to eliminate duplicates Z: 7 5.759 1.832 0.236 0.444 0.833 0.667 CB 1.320 7 residues pruned to eliminate duplicates Z: 7 3.946 1.866 0.299 0.241 0.667 0.500 CB 1.345 7 residues pruned to eliminate duplicates Z: 6 4.348 1.823 0.455 0.354 0.600 0.000 CB 1.430 Z: 13 4.561 1.554 0.119 0.391 0.750 0.167 CB 1.133 12 residues pruned to eliminate duplicates Z: 7 7.562 1.483 0.297 0.762 1.000 0.667 CB 1.271 12 residues pruned to eliminate duplicates Z: 6 6.216 1.607 0.320 0.711 0.800 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 10 5.505 1.386 0.658 0.433 0.778 0.333 N 1.100 10 residues pruned to eliminate duplicates Z: 7 3.562 1.360 0.132 0.474 0.833 0.333 CB 1.164 5 residues pruned to eliminate duplicates Z: 8 8.945 1.506 0.621 0.699 1.000 0.571 N 1.155 Z: 6 9.844 1.636 0.651 0.830 1.000 0.800 CB 1.226 8 residues pruned to eliminate duplicates Z: 6 3.160 2.231 -0.330 0.551 0.800 0.000 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 4.932 2.070 -0.101 0.841 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 9 5.550 2.011 0.069 0.713 0.750 0.625 CB 1.004 8 residues pruned to eliminate duplicates Z: 9 6.868 1.917 -0.016 0.732 0.875 0.625 CB 1.194 10 residues pruned to eliminate duplicates Z: 7 7.395 1.994 0.389 0.584 0.667 0.167 CB 1.509 Z: 7 7.282 1.868 0.418 0.637 0.667 0.167 O 1.482 7 residues pruned to eliminate duplicates Z: 7 15.706 1.929 0.720 0.814 1.000 0.833 CB 1.471 7 residues pruned to eliminate duplicates Z: 8 9.250 1.837 0.571 0.524 0.857 0.571 CB 1.381 5 residues pruned to eliminate duplicates Z: 6 13.682 2.012 0.489 0.743 1.000 0.400 CB 1.643 6 residues pruned to eliminate duplicates Z: 6 2.212 1.307 0.051 0.158 1.000 0.400 N 1.094 Z: 6 3.448 1.495 0.354 0.559 0.800 0.200 CB 0.900 Z: 9 5.555 1.655 0.851 0.430 0.625 0.375 CB 1.103 6 residues pruned to eliminate duplicates Z: 7 8.672 1.663 0.353 0.819 1.000 0.833 CB 1.193 6 residues pruned to eliminate duplicates Z: 8 8.070 1.742 0.410 0.666 0.857 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 6 6.403 1.690 0.239 0.748 1.000 1.000 CB 1.096 6 residues pruned to eliminate duplicates Z: 8 3.233 2.139 -0.205 0.233 0.714 0.429 CB 1.374 Z: 7 10.164 2.064 0.689 0.775 0.500 0.500 N 1.868 8 residues pruned to eliminate duplicates Z: 8 8.693 2.121 0.187 0.529 0.714 0.571 O 1.776 8 residues pruned to eliminate duplicates Z: 6 4.674 2.134 0.181 0.278 0.600 0.000 O 1.776 6 residues pruned to eliminate duplicates Z: 9 14.382 2.014 0.635 0.686 0.750 0.500 N 1.736 7 residues pruned to eliminate duplicates Z: 7 4.548 2.044 0.411 0.353 0.500 0.167 O 1.509 5 residues pruned to eliminate duplicates Z: 7 6.156 1.784 0.606 0.666 0.667 0.500 O 1.128 6 residues pruned to eliminate duplicates Z: 7 7.044 1.749 0.369 0.447 0.833 0.333 O 1.521 Z: 7 8.047 1.483 0.626 0.551 1.000 0.833 CA 1.296 14 residues pruned to eliminate duplicates Z: 6 5.728 1.909 0.021 0.500 0.800 0.200 N 1.642 Z: 6 4.977 1.514 0.916 0.511 0.800 0.200 CB 0.949 Z: 7 3.434 1.495 0.604 0.540 0.500 0.167 CB 1.124 Z: 7 8.142 1.343 0.992 0.649 1.000 0.833 CB 1.081 7 residues pruned to eliminate duplicates Z: 9 5.783 1.492 0.428 0.478 0.875 0.625 CB 1.122 7 residues pruned to eliminate duplicates Z: 8 5.139 1.341 0.410 0.586 1.000 0.857 CB 0.946 8 residues pruned to eliminate duplicates 6 1.772 1.518 0.220 0.439 0.600 0.600 CB 0.759 ? Z: 7 4.366 1.464 0.262 0.557 0.833 0.500 O 1.096 Z: 7 3.941 1.536 0.197 0.579 0.833 0.500 CB 0.974 5 residues pruned to eliminate duplicates Z: 6 4.333 1.676 0.612 0.545 0.600 0.200 N 1.144 7 residues pruned to eliminate duplicates Z: 7 5.825 1.656 0.837 0.588 0.667 0.500 CB 1.077 6 residues pruned to eliminate duplicates Z: 6 6.292 1.648 0.308 0.786 1.000 0.600 CB 1.015 9 residues pruned to eliminate duplicates Z: 9 5.570 1.871 0.559 0.394 0.500 0.375 O 1.509 9 residues pruned to eliminate duplicates Z: 9 6.597 1.779 0.394 0.490 0.625 0.500 CB 1.520 8 residues pruned to eliminate duplicates Z: 7 15.944 1.984 0.897 0.838 0.833 0.667 CB 1.551 7 residues pruned to eliminate duplicates Z: 8 14.663 1.855 0.839 0.878 0.857 0.714 CB 1.376 8 residues pruned to eliminate duplicates Z: 8 16.018 1.992 0.679 0.754 0.857 0.714 CB 1.684 8 residues pruned to eliminate duplicates Z: 8 2.131 1.827 -0.068 0.108 0.857 0.286 CB 0.908 Z: 6 3.417 1.665 -0.184 0.663 0.800 0.600 CB 1.208 6 residues pruned to eliminate duplicates Z: 10 6.021 1.777 0.578 0.362 0.667 0.222 CB 1.246 7 residues pruned to eliminate duplicates Z: 10 7.296 1.684 0.241 0.653 0.889 0.333 CB 1.136 Z: 7 7.048 1.635 0.760 0.799 0.833 0.500 CB 0.923 7 residues pruned to eliminate duplicates Z: 7 6.149 1.552 0.923 0.711 0.833 0.333 CB 0.833 7 residues pruned to eliminate duplicates Z: 6 2.554 1.640 0.266 0.519 0.800 0.400 CB 0.675 6 residues pruned to eliminate duplicates Z: 6 4.555 1.629 0.694 0.436 0.800 0.600 CB 0.986 Z: 8 6.721 1.592 0.584 0.555 0.857 0.571 CB 1.114 6 residues pruned to eliminate duplicates 6 1.951 1.896 0.829 0.445 0.200 0.200 N 1.331 ? Z: 8 5.183 1.727 1.098 0.605 0.429 0.286 CB 1.142 8 residues pruned to eliminate duplicates 6 1.979 1.740 0.093 0.351 0.600 0.200 CB 0.911 ? Z: 8 2.508 1.288 0.826 0.090 0.714 0.429 N 0.957 Z: 9 6.979 1.344 0.786 0.611 0.875 0.750 CB 1.058 8 residues pruned to eliminate duplicates Z: 6 4.459 1.402 0.520 0.758 0.800 0.600 O 0.930 6 residues pruned to eliminate duplicates Z: 11 6.056 1.517 0.305 0.660 0.900 0.400 CB 0.926 9 residues pruned to eliminate duplicates Z: 6 3.055 1.537 0.415 0.541 0.800 0.600 CB 0.754 6 residues pruned to eliminate duplicates Z: 6 3.024 1.636 1.020 0.499 0.400 0.200 N 1.024 Z: 7 4.752 1.594 1.206 0.646 0.667 0.333 CB 0.722 6 residues pruned to eliminate duplicates Z: 6 5.003 1.504 0.853 0.644 0.800 0.400 O 0.878 4 residues pruned to eliminate duplicates Z: 8 4.444 1.541 0.515 0.600 0.571 0.429 CB 1.145 7 residues pruned to eliminate duplicates Z: 8 2.876 1.748 0.123 0.556 0.571 0.286 CB 0.918 8 residues pruned to eliminate duplicates 6 1.491 1.554 0.274 0.262 0.400 0.200 O 1.105 ? 193 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 9 E: 8 F: 9 G: 6 H: 8 I: 6 J: 10 K: 10 L: 6 M: 9 N: 10 O: 9 P: 6 Q: 9 R: 10 S: 8 T: 11 U: 10 V: 18 CC for partial structure against native data = 10.65 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.563, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.670, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.656, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.648, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2130 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.013 1.940 0.071 0.219 0.714 0.286 CB 1.423 B: 6 10.400 1.986 0.208 0.844 1.000 0.800 O 1.443 C: 6 2.541 1.252 1.464 0.565 0.400 0.400 O 0.864 D: 8 8.934 1.908 0.758 0.203 0.857 0.143 CB 1.672 7 1.532 1.674 0.271 0.250 0.333 0.333 O 1.177 ? E: 9 4.389 1.709 0.507 0.307 0.500 0.250 CB 1.494 F: 10 4.509 1.347 0.681 0.679 0.778 0.444 CB 0.724 G: 8 11.341 2.006 0.326 0.712 0.857 0.571 CB 1.551 H: 8 2.652 1.931 0.064 0.187 0.571 0.429 CB 1.243 I: 6 6.282 1.754 0.673 0.858 1.000 0.800 CB 0.705 J: 6 7.678 1.709 0.355 0.528 1.000 0.800 N 1.441 K: 6 3.461 1.872 0.323 0.402 0.600 0.400 CB 1.154 L: 8 9.903 1.577 0.870 0.704 0.857 0.571 CB 1.230 M: 9 5.850 2.002 0.477 0.219 0.625 0.250 CB 1.557 6 residues pruned to eliminate duplicates N: 8 4.735 1.731 0.296 0.622 0.714 0.571 CB 0.996 8 residues pruned to eliminate duplicates O: 9 2.724 1.948 0.521 0.175 0.375 0.250 CB 1.284 P: 6 6.023 1.613 0.799 0.563 0.600 0.400 N 1.456 Q: 9 3.565 1.600 0.497 0.230 0.750 0.375 CB 0.961 R: 9 9.452 1.516 0.838 0.637 0.875 0.500 CB 1.205 S: 6 4.557 1.580 0.550 0.389 0.800 0.400 CA 1.171 T: 8 5.899 1.523 0.666 0.739 0.714 0.286 CB 0.993 U: 6 2.753 1.595 -0.140 0.389 0.800 0.400 CB 1.262 V: 6 2.809 1.579 0.114 0.563 0.800 0.800 O 0.840 W: 6 3.324 1.506 0.208 0.400 0.800 0.400 CB 1.135 X: 6 4.366 1.567 -0.080 0.676 1.000 0.600 CB 1.152 Y: 7 3.868 1.365 0.715 0.320 0.833 0.333 CA 0.987 Z: 6 5.651 1.537 0.915 0.820 0.800 0.800 CB 0.813 Z: 6 4.241 1.624 0.091 0.654 0.800 0.800 CB 1.160 Z: 6 2.709 1.549 0.257 0.318 0.600 0.600 CB 1.267 Z: 8 6.840 1.888 0.676 0.275 0.714 0.286 N 1.477 Z: 10 4.951 1.757 0.292 0.250 0.667 0.222 CB 1.454 Z: 7 2.013 1.652 0.366 0.298 0.333 0.333 CB 1.370 Z: 10 2.557 1.547 -0.061 0.220 0.667 0.333 CB 1.223 Z: 8 7.196 1.632 0.834 0.780 0.714 0.571 CB 0.994 7 residues pruned to eliminate duplicates Z: 8 5.011 1.890 0.020 0.813 0.714 0.429 CB 1.048 Z: 8 5.582 1.849 0.099 0.514 0.857 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 4.627 1.669 0.350 0.259 0.714 0.429 O 1.432 Z: 8 4.362 1.737 0.719 0.201 0.571 0.429 CB 1.379 Z: 6 2.998 1.499 0.296 0.353 0.600 0.600 CB 1.349 Z: 6 2.264 1.538 -0.096 0.421 0.800 0.600 N 0.988 6 1.905 1.438 0.351 0.298 0.600 0.400 CB 0.916 ? Z: 10 2.905 1.427 0.093 0.263 0.778 0.333 O 1.046 Z: 6 6.641 1.620 0.920 0.469 0.600 0.400 CA 1.642 Z: 7 2.841 1.481 0.381 0.210 0.667 0.500 CB 1.197 Z: 6 3.073 1.810 0.110 0.403 0.800 0.600 CB 0.948 Z: 8 3.055 1.453 0.427 0.284 0.714 0.286 CB 0.995 7 1.698 1.532 -0.201 0.482 0.667 0.500 CB 0.865 ? Z: 7 6.884 1.795 0.122 0.597 0.833 0.667 N 1.525 Z: 14 5.294 1.464 0.274 0.357 0.769 0.308 CB 1.195 8 residues pruned to eliminate duplicates Z: 6 4.625 1.133 0.422 0.732 1.000 0.800 CA 1.042 Z: 7 4.846 1.558 0.499 0.328 0.833 0.500 O 1.228 Z: 7 5.050 1.968 0.567 0.437 0.667 0.667 CB 1.070 6 residues pruned to eliminate duplicates Z: 7 3.398 1.373 0.409 0.396 0.833 0.667 CB 0.961 Z: 6 2.558 2.045 0.574 0.100 0.400 0.200 O 1.481 Z: 7 2.823 1.578 0.164 0.214 0.833 0.167 CB 1.054 7 1.465 1.288 0.319 0.290 0.500 0.333 CB 0.891 ? Z: 6 4.499 1.658 0.738 0.272 0.600 0.400 N 1.507 Z: 8 2.154 1.253 -0.202 0.371 1.000 0.571 O 0.935 Z: 7 3.191 1.229 0.396 0.399 1.000 0.500 CB 0.845 Z: 8 3.586 1.445 -0.061 0.436 0.857 0.429 CB 1.244 Z: 6 8.804 1.638 0.806 0.683 0.800 0.800 O 1.407 Z: 7 4.899 1.814 0.382 0.478 0.833 0.667 CB 0.979 7 residues pruned to eliminate duplicates 8 1.581 1.453 -0.292 0.439 0.571 0.429 CB 1.084 ? 7 1.835 1.291 0.920 0.407 0.500 0.333 N 0.666 ? Z: 6 4.234 1.354 0.500 0.299 1.000 0.400 O 1.166 Z: 10 3.928 1.503 0.053 0.334 0.778 0.444 N 1.275 9 1.822 1.161 0.047 0.183 0.750 0.250 CB 1.035 ? Z: 6 3.284 1.622 0.251 0.228 0.800 0.200 N 1.243 Z: 6 4.338 1.365 0.371 0.623 0.800 0.600 O 1.154 Z: 8 3.279 1.558 0.206 0.272 0.714 0.429 CB 1.196 Z: 6 2.809 1.418 0.109 0.550 0.800 0.600 CB 0.951 Z: 6 2.043 1.797 0.524 0.100 0.400 0.200 CA 1.390 Z: 7 2.643 1.542 0.533 0.183 0.667 0.500 CB 1.002 7 residues pruned to eliminate duplicates Z: 6 5.574 1.545 0.338 0.486 1.000 1.000 O 1.222 Z: 6 2.111 1.323 0.529 0.100 0.800 0.600 O 0.973 Z: 7 3.759 1.283 0.346 0.527 0.833 0.833 N 1.038 Z: 6 4.268 1.790 0.439 0.264 0.600 0.200 O 1.617 Z: 8 2.156 1.202 0.106 0.315 0.857 0.429 CB 0.877 Z: 8 3.704 1.523 0.635 0.227 0.571 0.286 CB 1.354 Z: 6 5.667 1.847 0.296 0.455 0.800 0.600 O 1.386 Z: 8 9.951 2.075 0.424 0.469 0.857 0.429 CB 1.532 6 1.979 1.476 0.185 0.464 0.800 0.600 CB 0.656 ? Z: 8 2.445 1.631 1.090 0.178 0.429 0.286 N 0.933 Using tripeptides from previous cycle as seeds Z: 8 6.750 1.478 0.715 0.263 1.000 0.286 O 1.320 8 residues pruned to eliminate duplicates Z: 6 4.226 1.856 0.377 0.434 0.600 0.200 N 1.320 6 residues pruned to eliminate duplicates Z: 6 4.709 1.871 0.381 0.568 0.600 0.400 N 1.272 6 residues pruned to eliminate duplicates Z: 7 7.843 1.771 0.537 0.688 0.667 0.667 N 1.486 6 residues pruned to eliminate duplicates Z: 12 9.114 1.740 0.295 0.533 0.818 0.455 CB 1.442 Z: 13 12.089 1.669 0.534 0.577 0.917 0.417 CB 1.381 12 residues pruned to eliminate duplicates Z: 7 3.477 1.857 0.497 0.399 0.500 0.333 N 1.136 5 residues pruned to eliminate duplicates Z: 7 12.956 2.010 0.662 0.812 1.000 0.167 CB 1.207 8 residues pruned to eliminate duplicates Z: 7 2.937 1.480 0.480 0.665 0.833 0.500 CB 0.564 Z: 6 5.309 1.532 1.087 0.528 0.600 0.400 O 1.203 Z: 6 5.007 1.388 0.499 0.509 1.000 0.200 N 1.067 Z: 6 3.537 1.453 0.575 0.418 0.800 0.400 O 0.941 Z: 6 7.663 1.747 1.038 0.650 0.600 0.400 CB 1.396 Z: 6 10.330 1.705 0.544 0.846 1.000 0.800 CB 1.303 6 residues pruned to eliminate duplicates Z: 9 6.829 1.489 0.823 0.554 0.750 0.500 O 1.126 6 residues pruned to eliminate duplicates Z: 6 5.733 2.115 0.342 0.514 0.600 0.400 CB 1.484 Z: 6 7.103 2.170 0.468 0.693 0.600 0.400 CB 1.393 5 residues pruned to eliminate duplicates Z: 6 5.654 2.250 0.163 0.551 0.600 0.400 CB 1.533 6 residues pruned to eliminate duplicates Z: 8 11.773 2.093 0.212 0.762 1.000 0.714 CB 1.391 8 residues pruned to eliminate duplicates Z: 6 6.357 1.804 0.657 0.678 0.800 0.800 CB 1.009 6 residues pruned to eliminate duplicates Z: 9 10.394 2.118 0.391 0.459 0.875 0.500 CB 1.486 9 residues pruned to eliminate duplicates Z: 12 4.239 1.766 0.171 0.235 0.636 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 8 4.925 2.093 0.319 0.544 0.429 0.286 CB 1.507 8 residues pruned to eliminate duplicates Z: 9 4.848 1.708 0.349 0.409 0.750 0.625 CB 1.091 Z: 11 7.996 1.783 0.364 0.541 0.700 0.500 CB 1.426 9 residues pruned to eliminate duplicates Z: 7 4.725 1.822 0.096 0.407 0.833 0.500 CB 1.278 7 residues pruned to eliminate duplicates Z: 11 5.193 1.876 0.330 0.300 0.600 0.400 CB 1.371 11 residues pruned to eliminate duplicates Z: 8 5.123 1.765 0.240 0.593 0.857 0.571 CB 0.945 8 residues pruned to eliminate duplicates Z: 7 5.539 1.828 0.156 0.731 0.833 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 8 5.611 1.749 0.422 0.642 0.714 0.714 CB 1.045 8 residues pruned to eliminate duplicates Z: 11 3.606 1.664 0.218 0.323 0.700 0.600 CB 0.976 7 residues pruned to eliminate duplicates Z: 6 4.733 1.478 0.893 0.207 1.000 0.600 N 1.069 Z: 7 4.396 1.480 0.384 0.612 0.667 0.500 O 1.182 6 1.774 1.571 0.756 0.170 0.400 0.200 CB 1.073 ? Z: 7 10.623 1.777 1.047 0.606 0.833 0.500 CB 1.293 6 residues pruned to eliminate duplicates Z: 8 5.715 1.522 0.747 0.477 0.857 0.429 CB 0.970 8 residues pruned to eliminate duplicates Z: 9 8.300 2.051 0.171 0.454 0.750 0.500 CB 1.708 7 residues pruned to eliminate duplicates Z: 7 11.630 2.123 0.645 0.559 0.667 0.667 CB 1.926 8 residues pruned to eliminate duplicates Z: 9 16.904 1.993 0.715 0.727 0.875 0.625 CB 1.628 7 residues pruned to eliminate duplicates Z: 6 11.407 2.068 0.865 0.720 0.600 0.400 CB 1.806 6 residues pruned to eliminate duplicates Z: 9 4.471 1.644 0.413 0.360 0.750 0.500 CB 1.055 Z: 10 8.015 1.405 0.719 0.634 0.889 0.778 O 1.097 26 residues pruned to eliminate duplicates Z: 7 6.109 1.648 0.781 0.356 0.667 0.500 CB 1.488 Z: 11 8.188 1.376 0.450 0.622 0.900 0.600 N 1.285 Z: 10 9.280 1.469 0.837 0.577 0.778 0.444 O 1.369 20 residues pruned to eliminate duplicates Z: 9 7.782 1.617 0.865 0.528 0.625 0.250 CB 1.420 Z: 7 3.544 1.335 0.906 0.499 0.500 0.333 O 1.139 Z: 8 3.680 1.308 0.122 0.459 0.857 0.429 O 1.153 6 residues pruned to eliminate duplicates Z: 10 4.618 1.631 0.388 0.325 0.556 0.222 N 1.484 10 residues pruned to eliminate duplicates Z: 14 9.925 1.999 0.508 0.359 0.692 0.231 CB 1.535 Z: 8 19.913 2.097 0.478 0.837 1.000 0.429 O 1.815 20 residues pruned to eliminate duplicates Z: 8 16.146 2.014 0.907 0.761 0.714 0.571 CB 1.764 8 residues pruned to eliminate duplicates Z: 9 12.411 1.594 0.943 0.816 1.000 0.875 O 1.076 9 residues pruned to eliminate duplicates Z: 7 12.928 2.107 1.082 0.726 0.667 0.667 CB 1.471 7 residues pruned to eliminate duplicates Z: 7 13.985 2.072 0.922 0.717 0.833 0.500 CB 1.414 7 residues pruned to eliminate duplicates Z: 10 8.731 1.756 0.640 0.463 0.778 0.444 N 1.348 10 residues pruned to eliminate duplicates Z: 7 2.561 1.888 0.202 0.150 0.667 0.333 CB 1.063 Z: 6 2.153 1.652 -0.065 0.414 0.800 0.200 O 0.852 Z: 8 5.930 1.472 0.316 0.816 0.857 0.714 CB 1.026 8 1.677 1.317 0.186 0.504 0.714 0.286 O 0.566 ? Z: 6 4.213 1.581 0.351 0.571 0.800 0.400 O 1.029 Z: 7 3.138 1.033 0.954 0.499 0.833 0.333 O 0.762 Z: 6 9.012 1.492 0.758 0.768 1.000 0.600 CB 1.211 7 residues pruned to eliminate duplicates Z: 6 2.132 1.280 0.459 0.338 0.800 0.400 O 0.761 6 residues pruned to eliminate duplicates Z: 8 5.053 1.733 0.393 0.502 0.857 0.143 CB 0.922 6 residues pruned to eliminate duplicates Z: 7 3.432 1.391 0.328 0.506 0.833 0.167 CB 0.904 7 residues pruned to eliminate duplicates Z: 6 2.637 1.331 0.676 0.404 0.800 0.400 N 0.731 188 residues left after pruning, divided into chains as follows: A: 7 B: 14 C: 6 D: 7 E: 8 F: 8 G: 6 H: 7 I: 8 J: 7 K: 12 L: 6 M: 8 N: 11 O: 6 P: 8 Q: 10 R: 10 S: 9 T: 8 U: 8 V: 6 W: 8 CC for partial structure against native data = 12.50 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.559, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.643, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.664, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.643, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.637, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2092 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 523 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.729 2.017 0.295 0.726 0.875 0.500 CB 1.102 B: 7 3.020 1.421 0.256 0.792 1.000 0.667 CB 0.534 C: 6 6.444 1.752 0.403 0.576 0.800 0.600 CB 1.363 D: 6 5.598 2.093 0.514 0.299 0.600 0.400 O 1.648 E: 6 6.637 2.038 -0.035 0.575 0.800 0.600 CB 1.755 F: 7 4.684 1.685 0.297 0.558 0.833 0.333 CB 0.993 9 1.336 1.484 0.705 0.062 0.375 0.250 CB 0.885 ? G: 8 6.668 1.827 0.627 0.662 1.000 0.714 CB 0.729 H: 6 4.201 1.904 0.495 0.297 0.600 0.400 CB 1.380 I: 7 12.341 2.164 0.724 0.424 0.833 0.500 N 1.754 J: 9 6.174 1.787 0.421 0.680 0.625 0.500 CB 1.165 7 residues pruned to eliminate duplicates K: 7 2.327 1.914 0.265 0.101 0.500 0.333 N 1.306 L: 7 4.676 1.476 0.590 0.411 0.833 0.667 CB 1.071 M: 7 2.457 1.751 0.249 0.209 0.667 0.167 CB 0.970 N: 6 4.263 1.882 0.344 0.445 0.600 0.200 CB 1.329 O: 6 2.291 1.753 -0.082 0.418 0.600 0.400 CB 1.157 P: 8 5.614 1.766 0.332 0.472 0.714 0.571 CB 1.300 Q: 6 5.466 1.840 0.365 0.798 1.000 0.600 CB 0.750 R: 7 4.815 1.841 -0.209 0.426 1.000 0.500 CB 1.457 6 1.784 1.731 0.332 0.405 0.600 0.600 CB 0.637 ? S: 12 4.804 1.806 0.718 0.211 0.545 0.182 N 1.204 T: 6 4.503 1.568 0.570 0.455 1.000 0.800 O 0.857 U: 7 6.212 1.889 0.110 0.535 0.833 0.500 CB 1.403 V: 7 3.061 1.743 0.089 0.313 0.667 0.667 CB 1.214 W: 14 6.636 1.759 0.364 0.290 0.692 0.231 N 1.402 14 residues pruned to eliminate duplicates X: 8 5.444 1.597 0.763 0.340 1.000 0.714 CB 0.870 6 residues pruned to eliminate duplicates Y: 8 4.940 1.435 1.063 0.357 0.571 0.286 N 1.287 6 1.693 1.426 0.574 0.362 0.400 0.400 CB 0.979 ? Z: 6 3.401 1.600 -0.023 0.525 0.800 0.600 CB 1.186 Z: 7 2.826 1.929 0.613 0.220 0.333 0.333 N 1.545 Z: 8 8.169 1.826 0.432 0.449 1.000 0.429 N 1.244 Z: 6 3.627 1.609 0.616 0.367 0.600 0.600 CB 1.199 Z: 7 5.915 1.585 0.304 0.458 0.833 0.500 CB 1.464 Z: 6 3.476 1.786 0.832 0.298 0.400 0.400 N 1.489 Z: 7 5.527 1.849 0.159 0.418 0.833 0.500 CB 1.377 8 residues pruned to eliminate duplicates Z: 10 6.435 1.678 0.178 0.353 0.889 0.556 N 1.432 8 residues pruned to eliminate duplicates 6 1.911 1.394 0.166 0.297 0.600 0.400 CB 1.100 ? Z: 9 11.241 1.840 1.073 0.452 0.750 0.500 O 1.459 Z: 7 3.152 1.629 0.285 0.250 0.667 0.333 CB 1.230 Z: 7 6.853 1.890 0.698 0.350 0.667 0.333 CB 1.538 Z: 8 6.461 1.689 0.537 0.718 0.857 0.714 CB 0.901 Z: 6 8.721 2.054 0.237 0.679 0.800 0.800 N 1.627 Z: 7 4.388 1.837 0.381 0.363 0.833 0.667 CB 0.981 Z: 9 4.300 1.500 0.433 0.401 0.625 0.375 N 1.256 Z: 7 8.105 1.707 0.464 0.454 0.833 0.500 O 1.664 Z: 7 4.083 1.701 0.202 0.350 0.667 0.500 CB 1.438 Z: 7 5.052 1.852 0.460 0.350 0.667 0.167 CB 1.346 Z: 6 3.049 2.365 -0.237 0.256 0.800 0.400 CB 1.249 Z: 8 4.294 1.598 0.309 0.315 0.857 0.571 CB 1.111 Z: 7 3.740 1.375 0.349 0.369 0.833 0.500 N 1.137 Z: 6 2.138 1.457 0.725 0.359 0.600 0.600 CB 0.739 Z: 13 3.110 1.481 0.458 0.177 0.583 0.250 CB 1.053 Z: 9 3.880 1.698 0.374 0.225 0.750 0.500 CB 1.081 Z: 8 7.465 1.953 0.182 0.633 0.857 0.714 CB 1.258 7 residues pruned to eliminate duplicates Z: 7 3.298 1.764 0.150 0.256 0.667 0.500 O 1.317 Z: 6 3.144 1.842 0.510 0.248 0.400 0.200 CB 1.689 9 1.847 1.465 0.125 0.183 0.500 0.250 CB 1.160 ? Z: 6 8.375 1.871 0.454 0.623 0.800 0.600 CB 1.533 Z: 6 3.106 1.484 0.433 0.403 0.600 0.400 CB 1.205 6 1.998 1.246 0.089 0.300 0.800 0.400 O 1.029 ? Z: 8 4.460 1.364 0.501 0.543 0.714 0.286 CB 1.104 Z: 8 7.130 1.732 0.681 0.483 0.714 0.571 CB 1.318 Z: 8 2.994 1.962 0.669 0.302 0.571 0.143 CB 0.754 7 residues pruned to eliminate duplicates Z: 9 3.384 1.594 0.272 0.154 0.625 0.250 N 1.444 Z: 7 4.150 1.175 0.812 0.335 0.833 0.500 CA 1.144 Z: 6 6.202 1.425 0.964 0.488 0.800 0.600 N 1.254 Z: 6 3.842 1.647 0.458 0.298 0.600 0.400 CB 1.493 7 residues pruned to eliminate duplicates Z: 11 8.690 1.858 0.443 0.453 0.900 0.500 CB 1.195 Z: 6 3.322 1.557 0.808 0.355 0.600 0.400 CB 1.029 Z: 9 2.578 1.952 0.030 0.206 0.625 0.500 CB 1.028 Z: 8 7.713 1.853 0.537 0.528 0.714 0.429 CB 1.394 Z: 7 7.869 1.842 0.723 0.593 0.667 0.333 CB 1.389 Z: 6 2.723 1.693 0.444 0.300 0.400 0.400 O 1.558 6 residues pruned to eliminate duplicates Z: 6 3.236 1.845 0.601 0.100 0.600 0.400 O 1.361 Z: 8 6.530 1.810 0.544 0.349 0.714 0.571 CB 1.455 Z: 9 4.546 1.577 -0.128 0.486 0.875 0.375 O 1.354 Z: 7 3.297 1.325 0.113 0.416 0.833 0.333 O 1.196 Z: 7 5.569 1.289 0.361 0.723 1.000 0.667 CB 1.060 Z: 7 3.822 1.609 0.611 0.272 0.833 0.667 CB 0.936 Z: 11 4.191 1.674 0.245 0.239 0.800 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 9 3.654 1.504 0.544 0.301 0.625 0.500 CB 1.111 Z: 7 3.731 1.862 0.565 0.380 0.500 0.333 CB 1.188 7 residues pruned to eliminate duplicates Z: 8 4.216 1.534 1.077 0.119 0.714 0.286 N 1.131 Z: 8 4.876 1.515 0.279 0.282 1.000 0.714 CB 1.215 Z: 10 4.447 1.399 0.398 0.296 0.778 0.333 O 1.225 Z: 8 4.494 1.672 0.805 0.568 0.571 0.429 CB 0.922 Using tripeptides from previous cycle as seeds Z: 6 10.589 2.414 -0.002 0.714 0.800 0.800 CB 2.024 6 residues pruned to eliminate duplicates Z: 7 3.834 1.680 0.107 0.367 0.667 0.333 CB 1.457 7 residues pruned to eliminate duplicates Z: 7 6.565 1.751 0.748 0.386 0.667 0.333 O 1.482 6 residues pruned to eliminate duplicates Z: 6 7.416 1.551 0.265 0.824 1.000 1.000 O 1.277 Z: 7 6.017 1.491 0.231 0.847 1.000 1.000 CB 0.994 6 residues pruned to eliminate duplicates Z: 6 6.471 1.406 0.246 0.793 1.000 0.800 N 1.277 6 residues pruned to eliminate duplicates Z: 6 3.577 1.661 0.486 0.197 0.800 0.600 CB 1.162 Z: 6 5.185 1.557 0.291 0.643 0.800 0.400 CB 1.262 Z: 9 4.676 1.352 0.660 0.375 0.750 0.375 O 1.123 8 residues pruned to eliminate duplicates 6 1.989 1.327 0.233 0.460 0.600 0.400 O 0.944 ? Z: 6 7.412 1.562 0.366 0.779 1.000 0.800 N 1.214 Z: 6 12.473 1.731 0.924 0.725 1.000 0.400 O 1.367 6 residues pruned to eliminate duplicates Z: 6 5.496 1.753 0.646 0.765 0.600 0.600 N 1.122 6 residues pruned to eliminate duplicates Z: 10 3.562 1.525 0.394 0.315 0.556 0.222 O 1.234 10 residues pruned to eliminate duplicates Z: 8 9.873 2.318 0.221 0.394 0.714 0.143 O 2.066 Z: 13 10.043 1.786 0.663 0.520 0.750 0.083 CB 1.276 11 residues pruned to eliminate duplicates Z: 9 10.690 1.946 0.676 0.659 0.875 0.625 CB 1.142 Z: 9 20.809 2.110 0.913 0.604 1.000 0.625 CB 1.651 9 residues pruned to eliminate duplicates Z: 9 10.923 2.175 0.220 0.617 0.875 0.375 CB 1.489 9 residues pruned to eliminate duplicates Z: 7 2.739 2.050 0.151 0.257 0.500 0.167 CB 1.251 7 residues pruned to eliminate duplicates Z: 12 4.980 2.059 0.541 0.229 0.455 0.091 CB 1.428 12 residues pruned to eliminate duplicates Z: 8 4.741 2.227 0.251 0.502 0.571 0.429 CB 1.124 8 residues pruned to eliminate duplicates Z: 6 4.569 1.763 0.555 0.296 0.800 0.400 O 1.170 Z: 8 4.747 1.514 0.526 0.534 0.714 0.286 CB 1.051 7 residues pruned to eliminate duplicates Z: 6 8.095 1.686 0.262 0.758 1.000 0.800 O 1.353 Z: 7 6.809 1.813 0.249 0.536 0.833 0.500 CB 1.423 Z: 7 12.965 1.767 0.583 0.787 1.000 0.667 CB 1.470 4 residues pruned to eliminate duplicates Z: 6 7.078 1.588 0.435 0.689 1.000 0.400 CB 1.168 6 residues pruned to eliminate duplicates Z: 10 3.928 1.716 0.327 0.243 0.556 0.333 CB 1.394 Z: 10 6.508 1.940 0.320 0.485 0.667 0.333 CB 1.289 10 residues pruned to eliminate duplicates Z: 9 7.088 2.081 0.207 0.472 0.750 0.250 CB 1.368 10 residues pruned to eliminate duplicates Z: 9 10.588 1.785 0.359 0.707 1.000 0.625 CB 1.279 8 residues pruned to eliminate duplicates Z: 7 11.832 2.133 0.411 0.667 0.833 0.667 CB 1.649 8 residues pruned to eliminate duplicates Z: 7 11.962 2.166 0.200 0.673 1.000 0.333 CB 1.602 8 residues pruned to eliminate duplicates Z: 7 6.977 2.105 0.193 0.674 0.833 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 2.426 1.681 0.236 0.142 0.600 0.200 CB 1.357 Z: 9 6.293 1.701 0.344 0.558 0.750 0.500 CB 1.227 8 residues pruned to eliminate duplicates Z: 7 4.793 1.952 0.788 0.442 0.500 0.333 CB 1.190 Z: 8 8.384 1.856 0.741 0.503 0.714 0.571 CB 1.369 16 residues pruned to eliminate duplicates Z: 6 21.222 2.290 0.594 0.825 1.000 0.600 O 1.962 6 residues pruned to eliminate duplicates Z: 7 17.349 2.095 0.499 0.804 1.000 0.333 CB 1.730 6 residues pruned to eliminate duplicates Z: 8 12.365 2.074 0.331 0.727 0.857 0.571 CB 1.609 8 residues pruned to eliminate duplicates Z: 8 7.804 2.133 0.503 0.521 0.571 0.571 CB 1.576 8 residues pruned to eliminate duplicates Z: 10 7.650 1.914 0.754 0.339 0.556 0.333 N 1.629 10 residues pruned to eliminate duplicates Z: 11 10.948 1.952 0.719 0.464 0.700 0.500 CB 1.529 9 residues pruned to eliminate duplicates Z: 6 12.201 1.899 0.980 0.656 0.800 0.200 CB 1.568 7 residues pruned to eliminate duplicates Z: 9 15.944 1.989 0.733 0.694 0.875 0.500 CB 1.566 9 residues pruned to eliminate duplicates Z: 6 6.302 1.672 0.598 0.338 1.000 0.200 O 1.260 6 residues pruned to eliminate duplicates Z: 8 6.328 1.679 0.477 0.246 0.857 0.143 CB 1.509 7 residues pruned to eliminate duplicates Z: 9 5.750 1.534 0.592 0.444 0.625 0.375 CB 1.411 5 residues pruned to eliminate duplicates Z: 10 9.324 1.503 0.458 0.676 0.889 0.444 O 1.357 19 residues pruned to eliminate duplicates Z: 10 7.514 1.552 0.506 0.620 0.667 0.444 O 1.435 11 residues pruned to eliminate duplicates Z: 10 6.685 1.436 0.595 0.506 0.778 0.444 O 1.243 9 residues pruned to eliminate duplicates Z: 14 9.395 1.463 0.751 0.633 0.769 0.462 CB 1.168 Z: 7 7.538 1.625 0.799 0.646 0.667 0.333 CB 1.377 7 residues pruned to eliminate duplicates Z: 10 7.397 1.662 0.150 0.541 1.000 0.667 O 1.239 10 residues pruned to eliminate duplicates Z: 11 6.392 1.847 0.173 0.365 0.800 0.300 CB 1.348 Z: 8 7.469 1.522 0.406 0.645 0.857 0.571 CB 1.343 7 residues pruned to eliminate duplicates Z: 6 4.589 1.849 -0.038 0.642 0.800 0.200 O 1.264 Z: 9 3.467 1.631 -0.029 0.303 0.750 0.250 O 1.285 15 residues pruned to eliminate duplicates Z: 9 13.064 1.886 0.485 0.757 0.875 0.375 CB 1.499 Z: 10 13.832 1.740 0.623 0.866 0.889 0.889 O 1.344 9 residues pruned to eliminate duplicates Z: 7 16.162 2.046 0.760 0.775 0.833 0.500 CB 1.724 9 residues pruned to eliminate duplicates Z: 7 13.479 2.075 0.624 0.694 0.833 0.500 CB 1.642 7 residues pruned to eliminate duplicates Z: 9 7.021 1.900 0.297 0.479 0.875 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 7 8.280 1.703 0.701 0.570 1.000 0.333 N 1.091 Z: 9 4.220 1.690 0.110 0.736 0.625 0.500 CB 1.029 Z: 8 8.314 1.781 0.563 0.890 1.000 0.714 CB 0.812 17 residues pruned to eliminate duplicates Z: 9 11.041 1.786 0.519 0.918 1.000 0.750 CB 1.015 9 residues pruned to eliminate duplicates Z: 9 10.979 1.811 0.435 0.899 1.000 0.875 CB 1.068 9 residues pruned to eliminate duplicates Z: 6 3.463 1.564 0.374 0.534 0.800 0.600 O 0.872 6 residues pruned to eliminate duplicates Z: 6 6.127 1.692 0.541 0.440 0.800 0.400 O 1.396 Z: 6 4.690 1.483 0.770 0.450 0.800 0.000 O 1.051 Z: 7 6.278 1.514 0.477 0.620 0.833 0.500 N 1.229 6 residues pruned to eliminate duplicates Z: 7 5.889 1.728 0.185 0.665 0.833 0.833 O 1.209 Z: 6 7.196 1.785 0.753 0.727 0.800 0.800 CB 1.048 6 residues pruned to eliminate duplicates Z: 7 8.337 1.753 0.200 0.759 1.000 0.833 O 1.285 12 residues pruned to eliminate duplicates 172 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 7 D: 16 E: 7 F: 6 G: 7 H: 6 I: 9 J: 6 K: 10 L: 7 M: 8 N: 8 O: 10 P: 14 Q: 8 R: 9 S: 6 T: 9 CC for partial structure against native data = 13.17 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.584, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.687, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.654, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2070 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.430 2.119 0.507 0.444 0.667 0.500 CB 1.712 B: 10 6.571 1.822 0.717 0.203 0.778 0.111 N 1.281 C: 10 6.293 1.937 0.324 0.397 0.667 0.444 CB 1.368 D: 9 5.152 1.736 0.772 0.182 0.625 0.250 N 1.389 E: 9 4.218 1.805 -0.018 0.359 0.750 0.375 CB 1.306 F: 7 2.700 1.709 -0.116 0.563 0.833 0.833 CB 0.823 G: 8 13.007 1.658 0.778 0.756 1.000 0.571 O 1.327 H: 14 7.765 1.788 0.822 0.198 0.769 0.385 N 1.231 I: 9 5.844 1.823 0.222 0.485 0.750 0.250 CB 1.256 J: 12 6.361 1.592 0.344 0.521 0.727 0.455 CB 1.208 K: 8 7.673 1.960 -0.172 0.631 1.000 0.571 CB 1.581 L: 9 3.138 1.579 0.541 0.196 0.625 0.375 CB 1.048 M: 9 9.002 1.972 0.771 0.533 0.750 0.750 CB 1.177 N: 6 4.127 1.565 0.493 0.742 0.800 0.600 CB 0.795 O: 7 4.275 1.693 0.376 0.349 0.833 0.500 N 1.059 P: 8 5.325 1.666 0.521 0.234 0.714 0.286 N 1.515 Q: 8 5.126 1.736 0.980 0.362 0.571 0.429 CB 1.145 R: 7 4.672 1.653 0.636 0.233 0.667 0.333 N 1.442 S: 6 5.671 1.560 0.382 0.533 0.800 0.600 O 1.422 T: 6 4.663 1.897 0.568 0.459 0.600 0.600 N 1.219 U: 7 6.840 1.715 0.464 0.691 0.667 0.667 O 1.401 V: 6 5.459 1.459 0.358 0.448 1.000 0.600 N 1.300 W: 7 8.449 1.581 0.692 0.623 0.833 0.667 O 1.378 X: 6 2.336 2.080 -0.088 0.293 0.800 0.600 CB 0.869 6 residues pruned to eliminate duplicates Y: 6 4.775 1.447 0.474 0.707 1.000 0.800 CB 0.829 Z: 6 6.319 2.269 -0.080 0.658 0.800 0.600 O 1.462 Z: 6 5.485 1.495 0.556 0.762 0.800 0.800 O 1.045 Z: 7 7.779 1.658 1.286 0.464 0.833 0.667 N 1.043 Z: 6 3.517 1.672 0.414 0.821 1.000 0.600 CB 0.504 Z: 9 4.449 1.544 0.590 0.230 0.625 0.250 N 1.405 Z: 7 4.360 1.601 0.557 0.459 0.667 0.500 N 1.117 Z: 9 3.600 1.559 0.086 0.293 0.750 0.750 CB 1.264 Z: 7 4.233 1.494 0.480 0.462 0.667 0.500 N 1.219 Z: 8 6.022 1.572 0.374 0.469 0.857 0.429 O 1.268 Z: 9 5.670 1.838 0.319 0.388 0.750 0.375 CB 1.242 Z: 7 7.519 1.820 0.504 0.797 0.833 0.833 CB 1.037 7 residues pruned to eliminate duplicates Z: 6 3.916 1.371 0.662 0.438 0.800 0.600 O 1.024 Z: 8 3.295 1.869 0.591 0.157 0.571 0.429 CB 1.116 7 residues pruned to eliminate duplicates Z: 10 7.320 1.846 0.077 0.669 0.889 0.667 CB 1.182 Z: 7 4.710 1.734 0.495 0.730 0.833 0.667 CB 0.724 7 residues pruned to eliminate duplicates Z: 6 8.664 2.172 0.223 0.498 1.000 0.600 CB 1.462 Z: 12 4.326 1.696 0.467 0.220 0.636 0.364 CB 1.145 Z: 7 2.750 1.762 0.354 0.233 0.667 0.333 CB 0.963 Z: 7 6.459 1.953 -0.018 0.609 0.833 0.500 CB 1.489 Z: 6 3.373 1.855 0.374 0.299 0.600 0.400 CB 1.235 Z: 7 4.998 1.690 0.285 0.369 0.833 0.333 CB 1.297 Z: 8 10.899 1.859 0.572 0.728 0.857 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 7 4.095 2.026 0.355 0.217 0.667 0.333 N 1.274 Z: 7 5.087 1.692 0.917 0.370 0.500 0.333 C 1.472 Z: 8 3.525 1.489 0.585 0.322 0.571 0.429 N 1.202 Z: 6 4.983 1.773 0.621 0.382 0.600 0.600 CB 1.466 Z: 7 3.374 1.333 -0.136 0.619 0.833 0.667 O 1.283 Z: 9 2.802 1.416 0.178 0.174 0.750 0.250 CB 1.175 Z: 10 2.751 1.744 0.171 0.090 0.778 0.333 CB 0.978 Z: 6 5.504 1.929 0.337 0.414 0.600 0.600 O 1.740 Z: 11 4.915 1.565 0.777 0.195 0.600 0.300 N 1.340 Z: 7 4.146 1.943 0.026 0.254 0.833 0.667 CB 1.351 Z: 10 3.687 1.388 0.771 0.299 0.556 0.444 CB 1.126 Z: 6 4.736 1.777 0.122 0.591 0.800 0.400 CB 1.216 6 1.574 1.185 0.284 0.291 0.600 0.400 CB 0.974 ? Z: 7 3.747 1.590 0.361 0.236 0.667 0.667 N 1.440 Z: 7 7.099 1.930 0.372 0.612 0.667 0.333 CB 1.476 Z: 7 3.929 1.735 0.436 0.248 0.833 0.500 CB 1.033 Z: 8 2.538 1.786 0.922 0.187 0.571 0.429 CB 0.712 Z: 6 2.189 1.424 0.285 0.390 0.800 0.400 CB 0.751 8 1.830 1.759 0.301 0.085 0.571 0.429 N 0.904 ? Z: 6 3.599 1.495 0.522 0.298 0.800 0.400 N 1.108 Z: 7 2.204 1.449 0.055 0.380 0.833 0.667 CB 0.802 Z: 8 2.620 1.331 0.341 0.211 0.714 0.286 O 1.093 Z: 6 3.501 1.396 0.927 0.288 0.600 0.400 O 1.231 Z: 6 2.067 1.163 0.549 0.442 0.800 0.600 CB 0.681 7 1.802 1.341 0.076 0.233 0.667 0.333 O 1.044 ? Z: 13 3.694 1.486 0.213 0.389 0.667 0.500 CB 0.998 Z: 6 2.490 1.631 0.526 0.285 0.600 0.400 CB 0.949 Z: 8 3.268 1.257 0.071 0.394 1.000 0.571 N 1.026 6 1.599 1.355 0.633 0.298 0.600 0.400 CB 0.675 ? Z: 9 5.119 1.539 0.304 0.392 0.875 0.625 CB 1.156 7 residues pruned to eliminate duplicates Z: 7 5.699 1.781 0.381 0.379 0.667 0.333 CB 1.614 Z: 8 7.434 1.771 0.459 0.411 0.857 0.429 CB 1.393 7 residues pruned to eliminate duplicates Z: 7 2.842 1.449 0.625 0.337 0.667 0.333 CB 0.883 Z: 6 3.794 1.422 -0.032 0.473 1.000 0.800 O 1.266 5 residues pruned to eliminate duplicates Z: 6 3.007 1.509 0.259 0.426 0.600 0.600 CB 1.274 Z: 6 6.983 1.955 -0.004 0.715 1.000 0.800 CB 1.320 Z: 10 5.623 1.685 0.619 0.316 0.556 0.222 CB 1.516 8 residues pruned to eliminate duplicates 6 1.815 1.405 0.105 0.384 0.600 0.200 CB 0.986 ? Z: 6 2.636 1.234 0.377 0.611 0.800 0.800 N 0.781 Z: 6 2.435 1.597 0.354 0.198 0.600 0.600 O 1.203 Z: 8 4.595 1.791 0.695 0.192 0.571 0.286 CB 1.446 Z: 10 4.069 1.579 0.344 0.372 0.667 0.444 CB 1.100 5 residues pruned to eliminate duplicates 6 1.510 1.776 -0.376 0.275 0.800 0.400 CB 0.982 ? Z: 9 3.406 1.323 0.626 0.297 0.750 0.625 CB 0.937 7 residues pruned to eliminate duplicates Z: 7 2.981 1.940 0.542 0.219 0.500 0.333 CB 1.131 Z: 6 4.729 1.353 0.304 0.793 1.000 0.800 CB 0.927 Z: 6 3.822 1.253 0.266 0.457 1.000 0.600 CA 1.126 Z: 14 7.810 1.834 0.422 0.277 0.769 0.385 O 1.389 Z: 6 3.381 1.515 0.744 0.514 0.400 0.200 CB 1.412 Z: 6 3.738 1.606 0.428 0.407 0.600 0.200 N 1.339 Z: 6 2.854 1.254 0.285 0.301 1.000 0.800 O 0.989 Z: 6 2.866 1.856 0.133 0.404 0.600 0.400 CB 1.124 6 residues pruned to eliminate duplicates Z: 11 10.469 1.868 0.485 0.741 0.800 0.500 CB 1.201 Using tripeptides from previous cycle as seeds Z: 6 5.058 1.533 0.608 0.222 1.000 0.400 CB 1.271 Z: 7 5.116 1.705 0.458 0.280 0.667 0.333 O 1.616 11 residues pruned to eliminate duplicates Z: 6 2.363 1.384 0.666 0.369 0.800 0.400 CB 0.659 6 1.646 1.242 -0.034 0.462 1.000 0.800 CB 0.638 ? Z: 6 8.236 1.764 0.660 0.534 1.000 0.400 CB 1.217 Z: 6 6.524 1.762 0.647 0.355 0.800 0.000 CB 1.470 9 1.831 1.227 0.098 0.400 0.500 0.250 O 1.069 ? Z: 6 9.139 1.781 0.204 0.874 1.000 1.000 CB 1.388 Z: 7 6.575 1.489 0.578 0.799 1.000 0.667 CB 0.880 7 residues pruned to eliminate duplicates Z: 7 6.433 1.669 0.212 0.811 1.000 0.833 CB 0.991 7 residues pruned to eliminate duplicates Z: 7 5.754 1.598 0.292 0.593 1.000 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 2.498 1.486 -0.061 0.278 0.800 0.600 CB 1.286 Z: 6 15.701 2.063 0.641 0.722 1.000 0.800 CB 1.698 8 residues pruned to eliminate duplicates Z: 7 10.969 1.718 0.645 0.711 1.000 1.000 CB 1.308 6 residues pruned to eliminate duplicates Z: 8 7.282 1.572 0.309 0.660 0.857 0.857 O 1.346 8 residues pruned to eliminate duplicates Z: 6 5.151 1.695 0.265 0.340 1.000 0.200 O 1.279 6 residues pruned to eliminate duplicates Z: 7 6.381 1.519 0.038 0.772 1.000 0.667 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 7.608 1.464 0.456 0.772 0.857 0.571 O 1.238 8 residues pruned to eliminate duplicates Z: 9 9.832 2.072 0.548 0.546 0.750 0.375 CB 1.381 10 residues pruned to eliminate duplicates Z: 10 12.660 2.041 0.345 0.634 1.000 0.444 CB 1.355 Z: 9 9.536 2.092 -0.044 0.640 1.000 0.500 O 1.479 27 residues pruned to eliminate duplicates Z: 10 9.815 1.985 0.034 0.661 0.889 0.667 CB 1.545 Z: 9 7.019 2.179 -0.123 0.619 0.750 0.500 CB 1.548 8 residues pruned to eliminate duplicates Z: 6 12.483 2.320 0.581 0.674 0.800 0.800 CB 1.620 6 residues pruned to eliminate duplicates Z: 9 8.831 1.794 0.248 0.742 0.875 0.625 CB 1.283 8 residues pruned to eliminate duplicates Z: 7 8.612 1.720 0.437 0.674 0.833 0.833 CB 1.454 Z: 6 3.078 1.907 0.220 0.299 0.600 0.000 CB 1.235 Z: 6 3.071 1.629 0.067 0.570 0.600 0.400 N 1.231 5 residues pruned to eliminate duplicates Z: 6 9.628 1.536 0.661 0.809 1.000 0.800 O 1.290 Z: 9 8.275 1.682 0.274 0.685 0.875 0.500 CB 1.316 Z: 7 5.799 1.545 0.264 0.740 0.833 0.500 O 1.173 7 residues pruned to eliminate duplicates Z: 7 8.780 1.621 0.531 0.767 0.833 0.500 CB 1.368 7 residues pruned to eliminate duplicates Z: 6 4.320 1.669 0.269 0.563 0.800 0.400 N 1.072 6 residues pruned to eliminate duplicates Z: 6 22.666 2.370 0.646 0.795 1.000 0.800 N 2.007 Z: 7 15.620 2.255 0.499 0.585 1.000 0.500 N 1.739 7 residues pruned to eliminate duplicates Z: 10 6.216 2.158 0.585 0.329 0.444 0.333 CB 1.644 10 residues pruned to eliminate duplicates Z: 7 11.493 2.399 1.143 0.487 0.667 0.167 CB 1.387 6 residues pruned to eliminate duplicates Z: 8 7.859 2.120 0.074 0.566 0.714 0.286 O 1.715 7 residues pruned to eliminate duplicates Z: 6 3.093 1.910 0.340 0.536 0.400 0.400 CB 1.303 5 residues pruned to eliminate duplicates Z: 7 8.785 2.045 0.339 0.503 0.833 0.167 CB 1.567 8 residues pruned to eliminate duplicates Z: 9 7.059 1.862 0.399 0.546 0.750 0.500 CB 1.222 15 residues pruned to eliminate duplicates Z: 8 9.938 2.006 0.500 0.642 0.857 0.571 CB 1.276 9 residues pruned to eliminate duplicates Z: 9 10.322 1.870 0.432 0.684 0.875 0.625 CB 1.317 15 residues pruned to eliminate duplicates Z: 9 8.473 1.873 0.606 0.521 0.750 0.500 CB 1.301 9 residues pruned to eliminate duplicates Z: 11 9.060 1.998 0.369 0.484 0.700 0.300 CB 1.521 Z: 7 12.393 2.137 0.400 0.765 0.833 0.667 CB 1.603 6 residues pruned to eliminate duplicates Z: 9 15.958 1.954 0.446 0.710 1.000 0.625 O 1.650 12 residues pruned to eliminate duplicates Z: 6 16.328 2.154 1.020 0.723 1.000 0.600 O 1.372 6 residues pruned to eliminate duplicates Z: 13 9.644 1.807 0.601 0.443 0.750 0.333 CB 1.360 13 residues pruned to eliminate duplicates Z: 6 13.248 1.762 0.849 0.684 1.000 0.200 O 1.536 6 residues pruned to eliminate duplicates Z: 12 5.488 1.802 0.482 0.261 0.636 0.091 CB 1.279 10 residues pruned to eliminate duplicates Z: 7 8.874 1.759 0.268 0.737 1.000 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 12 8.694 1.626 0.595 0.631 0.636 0.364 CB 1.404 21 residues pruned to eliminate duplicates Z: 12 9.350 1.686 0.302 0.658 0.818 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 10 5.845 1.901 0.733 0.317 0.556 0.222 CB 1.302 10 residues pruned to eliminate duplicates Z: 9 6.046 1.728 0.674 0.432 0.625 0.250 N 1.269 Z: 6 3.577 1.367 0.442 0.642 0.800 0.200 N 0.888 5 residues pruned to eliminate duplicates Z: 7 7.082 1.503 0.674 0.545 0.833 0.667 O 1.319 Z: 7 5.301 1.463 0.495 0.621 0.667 0.667 O 1.325 7 residues pruned to eliminate duplicates Z: 7 2.924 1.381 -0.048 0.572 0.667 0.667 O 1.271 7 residues pruned to eliminate duplicates Z: 9 4.258 1.667 0.584 0.311 0.625 0.375 CB 1.125 9 residues pruned to eliminate duplicates Z: 6 3.820 1.553 0.321 0.409 0.800 0.200 N 1.145 Z: 9 4.880 1.598 0.756 0.382 0.625 0.250 CB 1.115 11 residues pruned to eliminate duplicates Z: 6 3.276 1.093 0.878 0.647 0.800 0.400 O 0.778 6 residues pruned to eliminate duplicates Z: 7 4.048 1.780 0.462 0.311 0.500 0.000 O 1.566 4 residues pruned to eliminate duplicates Z: 6 8.480 1.868 0.737 0.458 0.800 0.400 O 1.524 7 residues pruned to eliminate duplicates Z: 6 7.974 1.826 0.676 0.662 0.800 0.400 CB 1.253 6 residues pruned to eliminate duplicates Z: 7 6.707 1.861 0.093 0.587 0.833 0.167 CB 1.486 Z: 9 8.457 1.837 0.651 0.542 0.625 0.375 CB 1.513 8 residues pruned to eliminate duplicates Z: 9 10.295 1.739 0.628 0.711 0.875 0.500 CB 1.213 9 residues pruned to eliminate duplicates Z: 9 7.808 1.784 0.504 0.630 0.875 0.750 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 4.548 1.951 0.540 0.682 0.600 0.600 CB 0.954 Z: 7 7.924 1.806 0.518 0.534 0.833 0.500 CB 1.369 6 residues pruned to eliminate duplicates Z: 10 7.018 1.728 0.555 0.604 0.667 0.444 CB 1.183 8 residues pruned to eliminate duplicates Z: 8 9.241 1.691 0.740 0.762 0.857 0.571 CB 1.098 11 residues pruned to eliminate duplicates Z: 10 11.964 1.697 0.722 0.919 1.000 1.000 CB 0.962 7 residues pruned to eliminate duplicates Z: 8 11.883 1.830 0.579 0.906 1.000 0.714 CB 1.106 7 residues pruned to eliminate duplicates Z: 8 9.929 1.707 0.518 0.842 0.857 0.571 O 1.259 8 residues pruned to eliminate duplicates Z: 6 4.815 1.985 0.029 0.235 0.800 0.000 CA 1.793 Z: 8 7.559 1.621 0.476 0.690 1.000 0.571 O 1.004 7 residues pruned to eliminate duplicates Z: 8 5.301 1.713 0.178 0.705 0.857 0.429 O 0.962 7 residues pruned to eliminate duplicates Z: 9 9.710 1.727 0.608 0.683 0.875 0.625 O 1.193 9 residues pruned to eliminate duplicates Z: 10 5.328 1.579 -0.042 0.566 0.889 0.333 O 1.239 8 residues pruned to eliminate duplicates Z: 8 7.645 1.761 0.424 0.440 0.857 0.714 CB 1.431 8 residues pruned to eliminate duplicates Z: 6 4.327 1.836 0.297 0.385 0.800 0.800 CB 1.148 5 residues pruned to eliminate duplicates 204 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 6 E: 9 F: 9 G: 6 H: 6 I: 9 J: 6 K: 6 L: 6 M: 7 N: 7 O: 12 P: 7 Q: 9 R: 8 S: 9 T: 15 U: 13 V: 10 W: 10 X: 12 CC for partial structure against native data = 14.46 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.559, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.661, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.646, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.637, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.618, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2080 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 500 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.974 1.645 0.532 0.615 0.800 0.400 O 1.403 B: 6 5.509 2.051 0.163 0.308 1.000 0.400 CB 1.279 C: 11 7.068 1.770 0.478 0.638 0.700 0.500 CB 1.073 D: 7 8.405 1.856 0.456 0.571 0.833 0.667 N 1.422 E: 8 5.914 1.786 0.226 0.463 0.857 0.429 CB 1.237 F: 11 9.123 1.611 0.559 0.574 0.800 0.400 N 1.337 G: 8 9.776 1.916 0.419 0.559 0.857 0.571 N 1.497 H: 8 8.703 1.836 0.470 0.776 0.714 0.714 CB 1.337 7 residues pruned to eliminate duplicates I: 6 10.818 1.989 0.253 0.667 1.000 0.800 O 1.663 J: 6 2.654 2.029 -0.554 0.826 1.000 0.800 CB 0.990 K: 9 3.815 1.630 0.535 0.256 0.750 0.250 CB 0.951 L: 7 3.521 1.467 -0.060 0.743 1.000 1.000 CB 0.839 7 residues pruned to eliminate duplicates M: 9 5.691 1.672 0.367 0.564 0.750 0.625 CB 1.103 10 residues pruned to eliminate duplicates N: 10 5.012 1.537 0.267 0.401 0.778 0.444 N 1.224 O: 6 2.529 1.547 0.023 0.268 1.000 1.000 CB 0.931 P: 7 2.613 1.847 0.038 0.243 0.667 0.333 CB 1.123 Q: 6 4.465 1.974 0.190 0.583 0.800 0.600 CB 0.981 R: 8 3.518 1.612 0.379 0.211 0.571 0.286 CB 1.472 S: 7 2.696 1.686 0.432 0.281 0.500 0.333 CB 1.169 T: 6 3.681 1.465 0.708 0.291 0.800 0.400 N 1.040 U: 6 5.277 1.931 0.154 0.294 0.800 0.400 O 1.667 V: 11 4.630 1.661 0.241 0.378 0.600 0.500 CB 1.348 W: 10 3.460 1.511 0.532 0.279 0.667 0.444 CB 0.960 X: 7 8.017 1.737 0.363 0.518 1.000 0.833 CB 1.358 Y: 6 4.704 2.003 0.089 0.626 0.600 0.600 CB 1.428 Z: 6 3.783 1.535 0.367 0.666 1.000 0.600 CB 0.692 Z: 7 3.659 1.497 -0.099 0.756 1.000 0.833 N 0.882 Z: 9 8.090 1.846 0.344 0.723 0.750 0.625 CB 1.256 Z: 8 5.035 1.729 0.119 0.701 0.857 0.429 CB 0.956 Z: 6 3.748 2.057 -0.090 0.413 0.800 0.800 CB 1.227 Z: 7 4.189 1.826 -0.042 0.394 0.833 0.500 CB 1.312 Z: 7 3.661 1.816 0.513 0.392 0.667 0.500 N 0.915 Z: 6 5.350 1.715 0.815 0.470 0.600 0.600 CB 1.321 Z: 10 3.292 1.522 0.618 0.290 0.556 0.444 CB 1.016 Z: 6 7.311 1.703 0.221 0.589 1.000 0.800 CB 1.444 Z: 8 6.516 1.791 0.310 0.679 0.714 0.571 CB 1.247 Z: 7 5.177 1.905 0.362 0.261 0.667 0.500 O 1.605 Z: 6 5.364 1.551 0.291 0.720 1.000 0.400 N 0.982 Z: 8 5.556 1.813 0.337 0.248 0.714 0.571 CB 1.621 Z: 6 4.652 1.733 0.317 0.866 1.000 1.000 CB 0.667 Z: 6 2.116 1.712 0.010 0.279 0.600 0.400 CB 1.171 Z: 6 3.471 1.568 0.600 0.294 0.800 0.600 N 0.974 Z: 9 4.882 1.683 0.172 0.399 0.750 0.500 O 1.297 Z: 8 4.578 1.844 0.102 0.472 0.571 0.571 N 1.533 Z: 6 6.173 1.614 0.561 0.506 0.800 0.400 CB 1.361 Z: 6 3.524 1.795 0.701 0.201 0.600 0.600 N 1.228 Z: 7 4.156 1.699 0.201 0.376 0.667 0.333 N 1.424 Z: 9 7.436 1.897 0.284 0.441 0.750 0.375 CB 1.528 6 1.355 1.157 0.567 0.818 0.800 0.600 N 0.317 ? Z: 11 8.172 1.830 0.565 0.228 0.800 0.300 CB 1.550 Z: 8 11.919 1.796 0.699 0.630 0.857 0.571 CB 1.523 Z: 8 5.263 1.718 0.602 0.413 0.571 0.286 O 1.385 Z: 6 3.962 1.780 0.482 0.345 0.600 0.200 N 1.325 Z: 9 4.540 1.687 0.163 0.405 0.625 0.250 N 1.447 Z: 6 3.960 1.670 0.094 0.441 0.800 0.400 CB 1.288 Z: 7 5.011 1.425 0.945 0.679 0.833 0.667 CB 0.751 Z: 8 5.259 1.500 0.628 0.441 0.714 0.571 N 1.211 6 1.379 1.172 0.470 0.245 0.600 0.400 O 0.800 ? Z: 6 2.093 1.373 0.009 0.299 0.800 0.600 N 1.057 Z: 11 4.739 1.721 0.489 0.227 0.700 0.400 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 2.574 1.651 0.315 0.297 0.600 0.400 N 1.109 Z: 16 6.104 1.707 0.313 0.245 0.733 0.267 N 1.287 Z: 9 5.145 1.694 0.191 0.452 0.625 0.375 N 1.516 Z: 7 2.826 1.682 0.271 0.249 0.667 0.333 CB 1.081 Z: 7 3.979 1.462 0.385 0.561 0.833 0.500 CB 0.907 Z: 7 3.095 1.579 0.863 0.247 0.667 0.500 N 0.863 Z: 6 4.538 2.120 0.133 0.679 0.800 0.400 CB 0.896 6 1.674 1.545 0.519 0.128 0.400 0.400 O 1.270 ? Z: 6 3.825 1.418 0.603 0.364 0.800 0.600 N 1.090 6 1.720 1.306 0.217 0.100 0.800 0.400 N 1.008 ? Z: 8 2.945 1.703 0.376 0.136 0.571 0.286 CB 1.308 Z: 10 6.527 1.620 0.292 0.876 1.000 1.000 CB 0.755 Z: 9 5.677 1.782 0.577 0.213 0.625 0.375 CB 1.602 Z: 6 5.136 1.283 1.019 0.527 0.800 0.800 N 1.079 Z: 7 2.057 1.734 0.018 0.380 0.667 0.500 CB 0.811 Z: 17 6.471 1.595 0.595 0.293 0.625 0.438 N 1.283 Z: 7 3.897 1.831 0.105 0.237 0.667 0.500 N 1.600 Z: 7 5.766 1.820 0.260 0.429 0.667 0.667 C 1.657 Z: 6 4.474 1.562 0.499 0.710 0.800 0.600 N 0.883 Z: 12 5.282 1.709 0.264 0.360 0.818 0.545 CB 1.048 Z: 8 4.275 1.540 0.277 0.728 0.857 0.286 CB 0.781 5 residues pruned to eliminate duplicates Z: 7 4.791 1.443 0.421 0.537 0.833 0.667 N 1.103 Z: 6 4.691 1.703 -0.099 0.668 0.800 0.600 N 1.463 6 residues pruned to eliminate duplicates Z: 6 3.180 1.280 0.381 0.677 0.800 0.400 CB 0.854 Z: 7 4.008 1.353 0.387 0.356 0.833 0.500 O 1.222 Z: 9 6.186 1.763 0.625 0.358 0.750 0.250 N 1.186 Z: 7 6.437 2.211 0.260 0.618 0.833 0.333 CB 1.012 6 1.637 1.481 0.098 0.328 0.600 0.400 CB 0.907 ? Z: 9 5.704 1.544 0.437 0.467 0.750 0.375 O 1.254 Z: 8 3.331 1.503 0.235 0.336 0.714 0.429 CB 1.135 Z: 7 6.134 1.605 0.617 0.488 0.833 0.667 O 1.172 Z: 8 5.273 1.572 0.312 0.337 0.857 0.571 O 1.347 9 residues pruned to eliminate duplicates Z: 8 2.933 1.277 0.287 0.266 0.857 0.429 CB 1.027 Z: 7 4.460 1.774 0.925 0.239 0.667 0.500 N 1.082 Z: 8 3.232 1.338 0.640 0.146 0.857 0.286 CB 1.006 Z: 6 2.939 1.631 -0.090 0.377 0.800 0.400 CB 1.262 Using tripeptides from previous cycle as seeds Z: 7 7.973 1.865 1.144 0.396 0.667 0.333 N 1.363 8 residues pruned to eliminate duplicates Z: 9 13.368 1.902 0.446 0.735 1.000 0.625 CB 1.391 8 residues pruned to eliminate duplicates Z: 8 13.509 1.997 0.724 0.601 0.857 0.429 O 1.571 8 residues pruned to eliminate duplicates Z: 6 15.793 2.231 0.486 0.663 1.000 0.800 N 1.832 6 residues pruned to eliminate duplicates Z: 8 11.001 2.155 0.434 0.475 0.714 0.286 N 1.932 8 residues pruned to eliminate duplicates Z: 6 5.283 1.558 0.809 0.649 0.600 0.200 N 1.216 Z: 8 4.919 1.414 0.272 0.634 0.857 0.714 O 1.064 7 residues pruned to eliminate duplicates Z: 6 3.407 1.504 -0.099 0.725 0.800 0.800 O 1.147 Z: 7 2.724 1.756 0.103 0.083 0.667 0.333 N 1.475 5 residues pruned to eliminate duplicates Z: 7 4.060 1.353 0.543 0.420 0.833 0.833 O 1.036 7 residues pruned to eliminate duplicates Z: 7 4.397 1.919 0.191 0.209 0.667 0.167 O 1.664 7 residues pruned to eliminate duplicates Z: 7 4.515 1.918 0.203 0.216 0.667 0.500 O 1.675 7 residues pruned to eliminate duplicates Z: 7 2.915 1.554 0.115 0.215 1.000 0.500 CB 0.961 Z: 6 4.263 1.479 0.107 0.414 1.000 0.600 O 1.273 4 residues pruned to eliminate duplicates 6 1.623 1.429 0.167 0.245 0.600 0.600 CB 0.974 ? Z: 8 4.152 1.457 0.584 0.410 0.857 0.571 CB 0.872 7 residues pruned to eliminate duplicates Z: 6 4.056 1.391 0.127 0.501 1.000 0.200 CB 1.156 5 residues pruned to eliminate duplicates Z: 6 5.589 1.532 0.646 0.438 1.000 0.800 O 1.057 Z: 6 3.680 1.429 0.228 0.433 1.000 0.600 CB 1.005 Z: 9 9.250 1.561 0.784 0.724 0.875 0.750 CB 1.097 Z: 6 6.962 1.588 1.154 0.474 1.000 0.800 CB 0.934 5 residues pruned to eliminate duplicates Z: 6 5.261 1.500 0.820 0.474 1.000 0.400 CB 0.884 6 residues pruned to eliminate duplicates Z: 6 5.776 1.675 0.082 0.613 1.000 0.400 CB 1.280 Z: 6 5.391 1.885 -0.059 0.710 1.000 0.600 CB 1.123 6 residues pruned to eliminate duplicates Z: 7 13.360 2.054 0.336 0.718 1.000 0.833 CB 1.632 Z: 8 10.347 1.824 0.571 0.622 0.857 0.429 CB 1.420 8 residues pruned to eliminate duplicates Z: 8 12.144 1.873 0.537 0.752 0.857 0.571 CB 1.486 8 residues pruned to eliminate duplicates Z: 7 9.397 2.015 0.249 0.604 1.000 0.500 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 6.182 1.914 0.077 0.800 0.714 0.571 CB 1.222 8 residues pruned to eliminate duplicates Z: 9 7.992 1.786 0.292 0.449 1.000 0.375 CB 1.291 7 residues pruned to eliminate duplicates Z: 6 13.599 2.052 0.302 0.843 1.000 0.800 CB 1.695 6 residues pruned to eliminate duplicates Z: 7 5.846 1.503 0.065 0.793 1.000 0.667 N 1.153 14 residues pruned to eliminate duplicates Z: 11 5.633 1.757 -0.001 0.694 0.700 0.500 CB 1.214 9 residues pruned to eliminate duplicates Z: 9 6.549 1.839 0.033 0.670 0.875 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 9 7.226 2.027 0.370 0.372 0.750 0.500 CB 1.407 9 residues pruned to eliminate duplicates Z: 11 6.059 1.885 0.378 0.384 0.600 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 10 11.485 1.835 0.758 0.511 0.778 0.444 N 1.510 9 residues pruned to eliminate duplicates Z: 6 7.254 1.843 0.703 0.684 0.800 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 11 6.476 1.729 0.601 0.469 0.700 0.100 CB 1.091 11 residues pruned to eliminate duplicates Z: 6 6.341 1.469 0.660 0.651 0.800 0.400 O 1.264 Z: 7 5.178 1.327 0.549 0.811 1.000 0.667 N 0.784 6 residues pruned to eliminate duplicates Z: 9 15.743 1.940 0.543 0.663 1.000 0.750 CB 1.598 Z: 9 7.863 2.170 0.229 0.427 0.625 0.375 CB 1.799 9 residues pruned to eliminate duplicates Z: 6 14.173 2.557 0.288 0.656 0.800 0.600 CB 2.081 7 residues pruned to eliminate duplicates Z: 10 8.386 2.084 0.595 0.201 0.778 0.222 CB 1.542 Z: 10 9.098 1.940 0.459 0.564 0.778 0.333 CB 1.295 5 residues pruned to eliminate duplicates Z: 8 7.972 2.248 0.837 0.327 0.571 0.429 CB 1.543 Z: 10 12.083 2.043 1.024 0.418 0.667 0.444 CB 1.592 8 residues pruned to eliminate duplicates Z: 9 16.056 1.965 0.827 0.763 0.875 0.750 CB 1.432 10 residues pruned to eliminate duplicates Z: 9 10.297 2.064 0.811 0.556 0.625 0.500 CB 1.475 9 residues pruned to eliminate duplicates Z: 9 4.678 1.531 0.956 0.289 0.625 0.125 CB 1.120 9 residues pruned to eliminate duplicates Z: 7 4.529 1.756 0.293 0.384 0.667 0.333 CB 1.382 Z: 8 6.334 1.914 0.234 0.442 0.714 0.286 CB 1.507 5 residues pruned to eliminate duplicates Z: 8 7.404 1.926 0.304 0.462 0.714 0.429 O 1.622 8 residues pruned to eliminate duplicates Z: 7 3.996 1.877 0.568 0.377 0.500 0.167 CB 1.265 Z: 7 10.354 1.722 0.995 0.858 0.667 0.667 O 1.359 7 residues pruned to eliminate duplicates Z: 11 6.961 1.575 0.544 0.576 0.700 0.400 CB 1.201 10 residues pruned to eliminate duplicates Z: 10 5.563 1.665 0.316 0.573 0.667 0.333 CB 1.184 10 residues pruned to eliminate duplicates Z: 17 5.033 1.444 0.475 0.307 0.625 0.188 O 1.172 14 residues pruned to eliminate duplicates Z: 10 5.746 1.594 0.409 0.608 0.778 0.556 CB 0.990 9 residues pruned to eliminate duplicates Z: 6 3.615 1.537 0.480 0.438 0.600 0.400 CB 1.263 Z: 6 5.831 1.671 0.940 0.387 0.600 0.600 O 1.513 6 residues pruned to eliminate duplicates Z: 8 5.027 1.801 0.317 0.648 0.857 0.286 CB 0.815 10 residues pruned to eliminate duplicates Z: 11 4.322 1.589 0.529 0.405 0.700 0.300 CB 0.888 11 residues pruned to eliminate duplicates Z: 8 4.458 1.869 0.125 0.375 0.857 0.714 CB 1.069 8 residues pruned to eliminate duplicates Z: 12 4.940 1.668 0.510 0.408 0.636 0.364 CB 1.023 12 residues pruned to eliminate duplicates Z: 11 4.835 1.697 0.511 0.399 0.800 0.300 CB 0.830 11 residues pruned to eliminate duplicates Z: 8 7.898 1.868 0.441 0.483 1.000 0.429 CB 1.129 Z: 8 9.263 1.610 0.685 0.791 1.000 0.714 CB 1.000 19 residues pruned to eliminate duplicates Z: 10 8.402 1.512 0.587 0.770 0.889 0.556 CB 1.034 Z: 6 10.936 1.779 0.962 0.826 0.800 0.800 CB 1.321 8 residues pruned to eliminate duplicates Z: 6 9.532 1.717 0.808 0.775 0.800 0.600 N 1.346 6 residues pruned to eliminate duplicates Z: 6 4.829 1.492 0.323 0.695 0.800 0.600 CB 1.145 5 residues pruned to eliminate duplicates 7 1.596 1.483 -0.149 0.377 0.833 0.500 CB 0.707 ? Z: 8 2.882 1.402 0.335 0.394 0.857 0.286 CB 0.759 6 residues pruned to eliminate duplicates Z: 12 9.532 1.707 0.521 0.678 0.727 0.727 CB 1.292 17 residues pruned to eliminate duplicates Z: 11 15.106 1.728 0.743 0.869 1.000 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 14.645 1.947 0.499 0.867 1.000 0.750 CB 1.298 19 residues pruned to eliminate duplicates Z: 8 6.510 1.901 0.040 0.707 0.857 0.429 CB 1.203 8 residues pruned to eliminate duplicates Z: 8 3.998 1.639 0.263 0.370 0.857 0.571 CB 0.979 8 residues pruned to eliminate duplicates Z: 7 5.943 1.532 0.484 0.564 0.833 0.667 CB 1.203 7 residues pruned to eliminate duplicates Z: 9 5.147 1.823 0.101 0.320 0.750 0.125 N 1.474 Z: 7 3.068 1.841 0.003 0.266 0.833 0.000 CB 1.063 4 residues pruned to eliminate duplicates Z: 9 6.629 1.789 0.318 0.426 0.750 0.125 N 1.433 12 residues pruned to eliminate duplicates Z: 11 6.764 1.808 0.094 0.596 0.700 0.200 O 1.409 9 residues pruned to eliminate duplicates Z: 6 2.745 1.451 0.203 0.513 0.800 0.600 O 0.867 6 residues pruned to eliminate duplicates Z: 9 7.848 1.875 0.238 0.454 0.875 0.500 CB 1.431 8 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 7 E: 8 F: 9 G: 7 H: 9 I: 7 J: 6 K: 10 L: 6 M: 9 N: 14 O: 7 P: 8 Q: 9 R: 11 S: 13 T: 11 U: 18 V: 12 CC for partial structure against native data = 14.19 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.564, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.652, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.642, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.619, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2040 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 488 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 11.445 2.010 0.384 0.703 0.750 0.750 CB 1.316 B: 8 6.175 1.982 0.495 0.274 0.714 0.429 CB 1.425 C: 8 13.684 2.036 0.343 0.826 0.857 0.857 CB 1.664 D: 7 6.917 1.713 0.429 0.674 0.667 0.667 CB 1.474 6 residues pruned to eliminate duplicates E: 6 4.908 2.125 0.046 0.497 0.800 0.800 CB 1.238 F: 10 6.658 1.701 0.230 0.530 0.778 0.444 O 1.324 G: 6 5.702 2.094 0.222 0.614 0.600 0.600 CB 1.491 H: 6 6.071 1.919 0.410 0.363 0.800 0.600 CB 1.454 I: 7 3.549 1.667 0.300 0.544 0.833 0.667 CB 0.769 J: 8 2.697 1.691 0.159 0.279 0.714 0.286 CB 0.935 K: 11 3.098 1.683 -0.130 0.310 0.700 0.400 CB 1.179 L: 8 6.964 2.136 -0.062 0.569 1.000 0.429 CB 1.229 M: 9 4.942 2.005 0.505 0.235 0.500 0.250 O 1.575 N: 7 5.711 2.150 0.349 0.399 0.667 0.333 CB 1.341 O: 9 4.605 1.542 0.734 0.182 0.750 0.250 CB 1.191 P: 6 5.713 1.804 0.414 0.449 0.800 0.400 CB 1.320 7 1.765 1.915 0.145 0.356 0.500 0.333 CB 0.768 ? Q: 6 3.964 1.775 -0.174 0.484 0.800 0.400 O 1.536 R: 6 10.408 1.565 0.879 0.864 1.000 0.400 CB 1.160 S: 8 4.331 1.938 0.492 0.419 0.429 0.286 CB 1.438 T: 7 3.269 1.830 -0.118 0.224 0.833 0.500 CB 1.371 7 1.992 1.693 0.035 0.153 0.667 0.333 CB 1.066 ? U: 8 10.366 2.139 0.238 0.692 0.714 0.429 CB 1.739 9 residues pruned to eliminate duplicates V: 6 5.680 1.392 0.368 0.867 1.000 0.800 O 0.976 W: 6 7.083 1.668 0.157 0.804 1.000 0.800 O 1.258 7 1.546 1.702 0.139 0.241 0.333 0.333 O 1.319 ? X: 6 2.911 1.856 0.004 0.263 0.800 0.600 CB 1.143 Y: 8 8.216 1.943 0.275 0.756 0.857 0.429 CB 1.164 Z: 6 3.947 1.722 0.951 0.215 0.600 0.200 O 1.224 Z: 8 5.298 1.814 -0.002 0.434 0.857 0.571 CB 1.382 Z: 7 2.730 1.544 0.363 0.389 0.667 0.667 O 0.894 6 1.730 1.339 0.196 0.388 0.800 0.400 CB 0.680 ? Z: 6 4.212 1.412 0.468 0.429 0.800 0.400 O 1.224 Z: 8 3.526 1.646 -0.089 0.742 0.857 0.571 CB 0.835 Z: 6 6.180 1.395 0.426 0.797 1.000 0.800 N 1.071 Z: 10 3.233 1.473 0.387 0.165 0.667 0.333 CB 1.190 Z: 7 2.946 1.780 0.835 0.362 0.500 0.500 O 0.854 Z: 7 3.414 1.878 0.414 0.145 0.500 0.333 O 1.626 Z: 11 3.114 1.730 0.233 0.257 0.700 0.400 CB 0.871 Z: 9 9.005 1.796 0.173 0.768 0.875 0.875 CB 1.362 9 residues pruned to eliminate duplicates Z: 6 4.424 1.830 0.294 0.409 0.600 0.600 O 1.532 Z: 6 3.988 1.556 0.189 0.561 0.800 0.600 CB 1.136 Z: 8 6.036 1.617 0.374 0.341 0.857 0.714 N 1.424 Z: 6 4.274 1.642 0.239 0.552 0.800 0.600 N 1.116 Z: 7 3.130 1.605 0.263 0.246 0.833 0.333 CB 1.014 Z: 10 5.768 1.846 0.287 0.373 0.667 0.333 N 1.390 9 residues pruned to eliminate duplicates Z: 10 3.071 1.718 0.387 0.217 0.889 0.444 CB 0.674 10 residues pruned to eliminate duplicates Z: 7 7.252 1.528 0.827 0.551 0.833 0.333 N 1.211 6 1.791 1.570 -0.028 0.522 0.800 0.600 CB 0.642 ? Z: 9 8.999 1.338 0.711 0.788 1.000 0.625 N 1.079 Z: 6 5.709 2.079 -0.112 0.373 1.000 0.600 CB 1.586 Z: 6 4.666 1.996 -0.043 0.274 0.800 0.600 CB 1.764 6 1.451 1.676 -0.170 0.398 0.400 0.400 CB 1.299 ? Z: 6 5.708 1.865 0.399 0.224 0.800 0.200 N 1.689 Z: 6 7.966 2.085 0.230 0.782 1.000 0.600 O 1.083 Z: 6 3.035 1.460 0.360 0.452 0.800 0.600 O 0.898 Z: 6 4.247 1.831 0.259 0.218 0.800 0.400 O 1.435 Z: 12 6.436 1.769 0.261 0.396 0.818 0.636 CB 1.187 Z: 8 4.162 2.059 0.638 0.428 0.571 0.429 CB 0.880 Z: 6 6.386 1.585 0.906 0.582 0.600 0.400 O 1.456 Z: 7 4.777 1.333 0.623 0.694 0.833 0.667 N 0.906 7 residues pruned to eliminate duplicates Z: 9 9.434 1.551 1.322 0.862 0.750 0.625 CB 0.906 Z: 8 2.179 1.620 0.473 0.235 0.714 0.429 CB 0.657 Z: 6 2.577 1.493 0.566 0.312 0.600 0.600 CB 1.011 Z: 7 3.889 1.814 0.099 0.350 0.667 0.500 CB 1.405 Z: 7 3.669 1.494 0.605 0.343 0.667 0.500 O 1.112 Z: 7 2.795 1.108 1.038 0.392 0.833 0.333 O 0.680 Z: 7 3.797 1.686 0.338 0.239 0.833 0.667 CB 1.116 Z: 11 4.192 1.792 0.346 0.248 0.600 0.400 CB 1.223 Z: 11 8.333 1.442 0.351 0.840 0.900 0.600 CB 1.122 Z: 9 2.816 1.576 0.220 0.273 0.625 0.375 CB 1.071 Z: 6 2.853 1.677 0.031 0.455 0.600 0.400 CB 1.287 Z: 7 3.272 1.644 0.299 0.116 0.833 0.167 CB 1.218 Z: 6 4.201 1.688 0.511 0.456 0.800 0.400 CB 0.963 Z: 9 3.596 1.621 0.024 0.378 0.875 0.625 CB 0.997 Z: 6 3.832 1.633 1.072 0.339 0.600 0.400 N 1.006 Z: 6 2.204 1.525 -0.093 0.343 0.800 0.600 CB 1.057 Z: 7 4.420 1.626 0.489 0.391 0.667 0.333 CB 1.255 Z: 6 2.581 1.191 0.580 0.529 0.600 0.200 N 0.993 Z: 6 5.225 1.794 1.023 0.364 0.600 0.200 CB 1.242 Z: 9 4.643 1.812 0.341 0.313 0.625 0.375 O 1.329 Z: 6 2.602 1.370 0.021 0.419 1.000 0.800 O 0.905 Z: 6 4.864 1.583 0.606 0.401 0.800 0.400 CB 1.186 Z: 15 2.758 1.312 0.258 0.308 0.571 0.286 CB 0.966 Z: 9 2.184 1.452 0.340 0.162 0.500 0.250 CB 1.200 Z: 8 2.623 1.581 0.919 0.234 0.429 0.143 CB 1.039 Z: 14 5.413 1.545 0.305 0.197 0.846 0.385 N 1.262 Using tripeptides from previous cycle as seeds Z: 8 3.264 1.714 0.233 0.254 0.571 0.286 CB 1.355 Z: 8 5.389 1.736 0.528 0.282 0.714 0.143 CB 1.373 7 1.242 1.193 0.134 0.423 0.833 0.333 CB 0.487 ? Z: 6 2.783 1.057 0.642 0.429 1.000 0.400 N 0.772 Z: 9 4.838 1.634 0.614 0.417 0.625 0.250 CB 1.132 Z: 9 10.650 1.864 0.669 0.551 0.875 0.500 CB 1.316 18 residues pruned to eliminate duplicates Z: 9 11.789 2.129 0.444 0.427 0.875 0.125 CB 1.671 8 residues pruned to eliminate duplicates Z: 8 20.340 2.063 0.700 0.743 1.000 0.714 CB 1.764 9 residues pruned to eliminate duplicates Z: 7 14.622 2.221 0.228 0.646 1.000 0.500 CB 1.910 7 residues pruned to eliminate duplicates Z: 8 14.797 2.192 0.483 0.607 0.857 0.429 CB 1.813 8 residues pruned to eliminate duplicates Z: 6 4.294 1.684 -0.175 0.550 1.000 0.800 N 1.317 Z: 6 3.374 1.582 0.373 0.544 0.600 0.400 CB 1.109 7 residues pruned to eliminate duplicates Z: 6 2.226 1.400 0.490 0.221 0.600 0.200 CB 1.103 5 residues pruned to eliminate duplicates Z: 8 6.497 1.532 0.506 0.432 0.857 0.714 CB 1.331 Z: 6 4.514 1.599 0.285 0.371 1.000 0.600 O 1.127 6 residues pruned to eliminate duplicates Z: 7 9.739 1.941 0.522 0.338 1.000 0.500 N 1.607 Z: 9 6.187 1.721 0.779 0.491 0.625 0.375 CB 1.153 9 residues pruned to eliminate duplicates Z: 10 4.746 1.636 0.764 0.393 0.556 0.222 CB 1.106 Z: 9 7.808 1.778 0.694 0.715 0.875 0.500 CB 0.862 17 residues pruned to eliminate duplicates Z: 8 5.778 1.611 0.579 0.707 0.857 0.714 CB 0.830 8 residues pruned to eliminate duplicates Z: 6 2.660 1.555 0.168 0.797 0.800 0.600 CB 0.631 6 residues pruned to eliminate duplicates Z: 6 4.439 1.753 0.320 0.315 0.800 0.400 CB 1.317 6 residues pruned to eliminate duplicates Z: 6 2.774 1.562 0.188 0.520 0.600 0.400 CB 1.092 Z: 7 4.594 1.823 0.225 0.454 0.667 0.000 CB 1.321 Z: 7 8.885 1.785 0.464 0.518 1.000 0.500 O 1.363 13 residues pruned to eliminate duplicates Z: 8 7.048 1.562 0.382 0.698 0.857 0.286 O 1.201 8 residues pruned to eliminate duplicates Z: 7 8.747 1.724 0.351 0.746 0.833 0.667 CB 1.477 7 residues pruned to eliminate duplicates Z: 7 4.888 1.742 -0.057 0.740 0.667 0.667 O 1.469 7 residues pruned to eliminate duplicates Z: 6 6.343 1.817 0.109 0.606 0.800 0.400 O 1.591 Z: 7 5.041 1.709 0.006 0.756 0.833 0.667 N 1.143 7 residues pruned to eliminate duplicates Z: 11 8.871 1.965 0.309 0.445 0.800 0.500 CB 1.442 11 residues pruned to eliminate duplicates Z: 11 6.331 1.839 0.413 0.386 0.700 0.300 CB 1.242 Z: 11 10.864 2.127 0.086 0.694 0.900 0.700 CB 1.384 21 residues pruned to eliminate duplicates Z: 12 10.266 2.035 0.416 0.614 0.727 0.455 CB 1.325 12 residues pruned to eliminate duplicates Z: 9 4.915 2.288 -0.054 0.424 0.625 0.250 CB 1.391 9 residues pruned to eliminate duplicates Z: 8 6.546 2.331 -0.046 0.404 0.714 0.429 CB 1.723 8 residues pruned to eliminate duplicates Z: 6 7.513 2.427 0.399 0.495 0.600 0.400 CB 1.658 6 residues pruned to eliminate duplicates Z: 9 10.312 2.092 0.393 0.566 0.750 0.625 O 1.564 9 residues pruned to eliminate duplicates Z: 11 7.899 2.026 0.460 0.665 0.700 0.600 CB 1.035 11 residues pruned to eliminate duplicates Z: 9 12.726 2.126 0.244 0.661 0.875 0.625 CB 1.674 Z: 8 6.657 1.298 0.740 0.773 1.000 0.714 CB 0.875 Z: 6 9.455 1.749 1.039 0.724 0.800 0.200 O 1.211 5 residues pruned to eliminate duplicates Z: 6 7.674 1.554 0.308 0.750 1.000 0.600 N 1.350 6 residues pruned to eliminate duplicates Z: 6 14.783 2.405 0.739 0.430 0.800 0.400 CB 2.125 7 residues pruned to eliminate duplicates Z: 8 12.381 2.070 0.478 0.673 0.857 0.571 CB 1.521 6 residues pruned to eliminate duplicates Z: 8 12.183 2.026 0.851 0.640 0.714 0.429 CB 1.508 8 residues pruned to eliminate duplicates Z: 7 10.141 1.907 0.275 0.724 0.833 0.333 CB 1.669 8 residues pruned to eliminate duplicates Z: 6 11.915 2.316 0.286 0.756 0.800 0.600 CB 1.780 6 residues pruned to eliminate duplicates Z: 6 13.137 2.244 0.312 0.778 1.000 0.600 CB 1.561 5 residues pruned to eliminate duplicates Z: 6 17.914 2.282 0.618 0.825 1.000 0.800 CB 1.637 6 residues pruned to eliminate duplicates Z: 9 16.277 1.886 0.823 0.749 1.000 0.625 CB 1.340 7 residues pruned to eliminate duplicates Z: 8 17.793 2.029 0.764 0.822 0.857 0.714 CB 1.659 8 residues pruned to eliminate duplicates Z: 7 5.555 1.588 0.807 0.827 0.667 0.667 O 0.894 Z: 13 7.553 1.683 0.347 0.370 0.833 0.333 CB 1.327 7 residues pruned to eliminate duplicates Z: 6 7.930 1.803 0.659 0.684 0.800 0.400 CB 1.252 10 residues pruned to eliminate duplicates Z: 9 6.652 1.792 0.854 0.339 0.625 0.500 CB 1.350 9 residues pruned to eliminate duplicates Z: 7 3.870 1.677 0.580 0.137 0.667 0.500 O 1.403 2 residues pruned to eliminate duplicates 7 1.539 1.803 1.005 0.204 0.167 0.167 N 1.482 ? Z: 12 8.309 1.781 0.649 0.329 0.727 0.364 CB 1.415 13 residues pruned to eliminate duplicates Z: 6 4.086 1.540 0.549 0.446 0.800 0.200 CB 1.013 6 residues pruned to eliminate duplicates Z: 10 7.005 1.767 0.540 0.578 0.778 0.667 CB 1.023 10 residues pruned to eliminate duplicates Z: 7 4.232 1.606 0.205 0.355 0.833 0.500 N 1.253 Z: 7 3.746 1.633 0.479 0.296 0.667 0.333 CB 1.194 7 residues pruned to eliminate duplicates Z: 11 6.340 1.720 0.696 0.333 0.600 0.500 CB 1.375 Z: 6 6.353 1.760 0.811 0.599 0.800 0.400 CB 1.014 Z: 8 4.325 1.859 0.198 0.673 0.714 0.429 CB 0.876 13 residues pruned to eliminate duplicates Z: 8 6.939 1.773 0.360 0.719 0.857 0.571 CB 1.042 7 residues pruned to eliminate duplicates Z: 8 7.401 1.863 0.116 0.821 0.857 0.857 CB 1.188 8 residues pruned to eliminate duplicates Z: 8 5.571 1.856 0.176 0.492 0.857 0.429 CB 1.135 7 residues pruned to eliminate duplicates Z: 6 10.042 1.847 0.687 0.827 0.800 0.800 O 1.358 6 residues pruned to eliminate duplicates Z: 6 5.374 1.746 0.766 0.552 0.800 0.600 CB 0.926 6 residues pruned to eliminate duplicates Z: 7 9.093 1.726 0.209 0.691 1.000 0.333 CB 1.494 Z: 8 9.342 1.716 0.446 0.786 0.857 0.714 CB 1.292 19 residues pruned to eliminate duplicates Z: 8 10.101 1.481 0.852 0.765 1.000 0.714 O 1.100 6 residues pruned to eliminate duplicates Z: 7 9.190 1.747 0.499 0.820 1.000 1.000 CB 1.086 7 residues pruned to eliminate duplicates Z: 8 4.681 1.647 0.277 0.572 0.714 0.571 CB 1.099 8 residues pruned to eliminate duplicates 6 1.808 1.538 -0.035 0.160 0.600 0.000 N 1.376 ? Z: 7 5.058 1.769 0.025 0.419 0.833 0.500 CB 1.487 5 residues pruned to eliminate duplicates Z: 9 2.582 1.585 0.167 0.287 0.625 0.125 CB 1.003 9 residues pruned to eliminate duplicates Z: 11 4.739 1.766 0.346 0.243 0.600 0.200 N 1.414 11 residues pruned to eliminate duplicates Z: 11 6.533 1.668 0.421 0.778 0.800 0.600 CB 0.853 17 residues pruned to eliminate duplicates Z: 9 7.765 1.761 0.064 0.731 0.875 0.375 O 1.361 13 residues pruned to eliminate duplicates Z: 8 6.634 1.605 -0.069 0.843 1.000 0.286 CB 1.249 8 residues pruned to eliminate duplicates Z: 13 8.242 1.644 0.736 0.364 0.750 0.250 CB 1.286 11 residues pruned to eliminate duplicates Z: 6 5.025 1.508 0.303 0.849 0.800 0.400 CB 1.060 Z: 7 8.578 1.680 0.431 0.834 0.833 0.833 CB 1.310 11 residues pruned to eliminate duplicates Z: 9 5.959 1.779 0.302 0.479 0.750 0.250 CB 1.238 6 residues pruned to eliminate duplicates Z: 8 6.632 1.744 0.618 0.590 0.714 0.429 N 1.141 8 residues pruned to eliminate duplicates Z: 9 7.446 1.685 0.403 0.705 0.750 0.250 CB 1.233 9 residues pruned to eliminate duplicates Z: 6 5.582 1.883 0.554 0.524 0.600 0.000 CB 1.389 6 residues pruned to eliminate duplicates Z: 12 6.830 1.747 0.212 0.414 0.727 0.182 CB 1.463 9 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 11 E: 6 F: 6 G: 9 H: 9 I: 6 J: 6 K: 8 L: 8 M: 7 N: 6 O: 7 P: 14 Q: 7 R: 8 S: 8 T: 14 U: 9 V: 13 W: 12 CC for partial structure against native data = 13.19 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.573, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.659, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.661, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.645, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.639, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.627, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2092 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 528 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.452 1.731 0.670 0.254 0.571 0.429 CB 1.047 B: 7 9.378 1.786 0.511 0.762 0.833 0.833 CB 1.349 C: 6 6.076 1.996 0.514 0.364 0.800 0.400 CB 1.301 D: 6 4.385 1.684 0.572 0.295 0.800 0.400 CB 1.165 E: 8 7.070 1.836 0.434 0.352 0.857 0.286 CB 1.390 F: 7 7.212 1.790 1.169 0.499 0.667 0.500 CB 1.139 G: 6 3.291 1.647 0.042 0.515 0.800 0.400 O 1.057 H: 9 7.677 2.054 0.121 0.712 0.875 0.500 CB 1.112 I: 7 10.231 1.806 0.513 0.762 0.833 0.833 CB 1.453 7 residues pruned to eliminate duplicates J: 6 5.095 2.047 0.468 0.489 0.800 0.600 CB 0.958 K: 6 5.716 1.697 0.621 0.447 0.800 0.600 N 1.226 6 residues pruned to eliminate duplicates L: 8 6.397 1.606 0.219 0.556 1.000 0.429 CB 1.170 6 1.834 1.648 -0.266 0.327 0.800 0.400 CB 1.023 ? M: 7 12.900 1.824 0.593 0.792 1.000 0.667 CB 1.403 N: 7 8.667 2.062 0.064 0.707 0.833 0.500 O 1.603 O: 6 4.053 1.754 0.152 0.575 0.600 0.400 O 1.391 P: 6 4.619 1.974 0.911 0.297 0.400 0.400 CA 1.718 Q: 6 2.617 1.959 -0.363 0.467 0.800 0.600 O 1.211 R: 6 3.112 1.696 0.040 0.403 0.600 0.400 CB 1.455 S: 8 5.078 1.829 0.011 0.414 1.000 0.429 CB 1.135 T: 8 3.770 1.742 0.798 0.295 0.429 0.429 CB 1.335 U: 6 2.828 1.615 1.081 0.308 0.800 0.600 CB 0.582 V: 7 4.058 1.671 0.449 0.427 0.667 0.500 CB 1.108 W: 6 8.086 1.903 0.333 0.599 0.800 0.400 O 1.620 6 residues pruned to eliminate duplicates X: 6 6.922 1.948 0.584 0.410 0.800 0.600 CB 1.379 Y: 7 6.902 1.422 0.441 0.690 1.000 0.667 O 1.156 Z: 8 5.431 1.685 0.739 0.265 0.714 0.286 CB 1.283 Z: 7 10.892 1.915 0.230 0.832 1.000 0.500 CB 1.417 Z: 6 4.045 1.748 -0.042 0.479 0.800 0.600 CB 1.380 Z: 7 5.729 1.694 0.295 0.618 0.833 0.333 CB 1.144 Z: 6 2.031 1.426 0.521 0.443 0.600 0.600 CB 0.740 Z: 8 10.452 1.816 0.351 0.721 1.000 0.429 CB 1.318 6 residues pruned to eliminate duplicates Z: 13 4.846 1.679 0.188 0.320 0.750 0.167 CB 1.140 Z: 7 2.933 1.569 0.568 0.242 0.667 0.500 CB 0.984 Z: 7 12.032 2.042 0.217 0.691 1.000 0.500 O 1.659 Z: 6 5.210 1.800 0.205 0.489 0.800 0.600 CB 1.358 Z: 6 3.739 1.405 0.263 0.576 0.800 0.600 CB 1.095 Z: 10 5.693 1.766 0.365 0.323 0.667 0.333 N 1.435 Z: 7 8.244 1.472 0.621 0.841 1.000 0.833 CB 1.052 Z: 7 4.642 1.870 -0.206 0.688 0.833 0.667 CB 1.290 Z: 7 2.947 1.474 0.311 0.570 0.833 0.500 CB 0.698 Z: 7 4.838 1.591 -0.127 0.783 1.000 0.500 CB 1.109 Z: 7 3.629 1.714 0.816 0.246 0.500 0.500 CB 1.275 Z: 6 2.711 1.565 1.030 0.295 0.400 0.400 CB 1.200 Z: 8 6.218 1.755 -0.012 0.739 0.857 0.714 CB 1.277 Z: 16 6.661 1.508 0.380 0.210 0.867 0.400 N 1.344 26 residues pruned to eliminate duplicates Z: 6 2.866 1.605 0.295 0.278 0.600 0.400 N 1.321 6 residues pruned to eliminate duplicates Z: 8 3.844 1.552 0.561 0.376 0.571 0.429 CB 1.197 Z: 6 2.155 1.586 0.412 0.277 0.400 0.400 N 1.385 Z: 6 2.471 1.404 0.596 0.298 0.600 0.400 O 1.030 Z: 10 6.098 2.019 0.706 0.253 0.556 0.556 CB 1.411 Z: 9 11.436 1.793 0.456 0.695 0.875 0.500 N 1.480 Z: 7 10.570 1.932 0.232 0.841 1.000 1.000 CB 1.352 6 residues pruned to eliminate duplicates Z: 6 2.817 1.371 0.526 0.428 0.800 0.400 CB 0.812 Z: 6 2.105 1.564 0.246 0.351 0.600 0.400 CB 0.947 Z: 6 5.490 1.591 0.520 0.466 0.800 0.800 CB 1.313 Z: 7 2.294 1.259 0.542 0.758 0.833 0.667 CB 0.460 Z: 7 2.881 1.479 -0.235 0.353 1.000 0.333 CB 1.219 Z: 7 5.088 1.880 0.210 0.364 0.667 0.500 N 1.585 7 residues pruned to eliminate duplicates 6 0.731 1.187 0.272 0.185 0.600 0.200 CB 0.527 ? Z: 6 3.500 1.765 0.564 0.481 0.800 0.400 CB 0.723 Z: 6 9.409 1.834 0.551 0.830 0.800 0.800 CB 1.391 Z: 8 7.415 1.710 0.534 0.482 0.714 0.429 C 1.523 Z: 8 11.820 1.949 0.920 0.433 0.857 0.286 N 1.493 Z: 9 5.338 1.700 0.274 0.575 0.750 0.625 O 1.080 7 1.502 1.632 0.234 0.083 0.833 0.167 N 0.627 ? Z: 9 11.560 1.719 0.564 0.872 1.000 0.875 CB 1.108 8 residues pruned to eliminate duplicates Z: 8 3.391 1.744 0.232 0.159 0.857 0.429 CB 1.056 Z: 7 11.700 1.996 0.441 0.717 0.833 0.667 O 1.637 Z: 9 4.541 1.854 0.078 0.455 0.875 0.375 CB 0.961 7 residues pruned to eliminate duplicates Z: 6 2.031 1.330 0.356 0.286 0.600 0.200 CB 1.067 Z: 9 3.268 1.639 0.074 0.281 0.875 0.625 CB 0.961 6 1.943 1.538 0.106 0.298 0.600 0.400 N 1.067 ? Z: 8 6.723 1.382 0.643 0.633 0.857 0.571 O 1.153 8 residues pruned to eliminate duplicates Z: 7 4.293 1.770 0.051 0.250 0.833 0.167 CB 1.508 7 residues pruned to eliminate duplicates Z: 9 4.066 1.621 0.471 0.291 0.750 0.500 CB 1.016 Z: 7 5.735 1.462 0.884 0.585 0.667 0.667 CB 1.176 Z: 7 2.627 1.524 0.284 0.248 0.667 0.333 CB 1.099 Z: 6 2.242 1.289 0.409 0.291 0.800 0.600 CB 0.872 Z: 6 2.917 1.382 0.303 0.466 0.800 0.400 O 0.937 Z: 7 3.083 1.315 0.331 0.523 0.833 0.167 N 0.844 Z: 13 3.528 1.690 0.517 0.240 0.417 0.333 CB 1.288 Z: 8 4.649 1.301 0.446 0.601 0.857 0.429 CB 0.990 Z: 6 5.892 1.550 0.330 0.817 1.000 1.000 N 0.971 Z: 7 2.659 1.570 0.148 0.208 0.833 0.500 CB 1.020 Z: 6 2.911 1.773 0.242 0.378 0.600 0.400 CB 1.122 Z: 9 4.567 1.578 0.470 0.242 0.750 0.375 CB 1.250 Using tripeptides from previous cycle as seeds Z: 6 6.204 1.600 0.422 0.553 1.000 0.400 N 1.158 Z: 6 2.963 1.595 0.175 0.537 0.600 0.200 O 1.136 6 residues pruned to eliminate duplicates Z: 10 7.294 1.833 0.129 0.517 0.778 0.222 O 1.486 10 residues pruned to eliminate duplicates Z: 10 7.248 1.818 0.179 0.481 0.778 0.222 O 1.476 10 residues pruned to eliminate duplicates Z: 9 7.134 1.832 0.303 0.436 0.750 0.375 O 1.506 Z: 7 5.400 1.499 0.702 0.592 0.667 0.333 O 1.186 Z: 10 7.050 1.831 0.533 0.505 0.556 0.444 CB 1.499 17 residues pruned to eliminate duplicates Z: 10 12.380 1.828 0.649 0.601 0.889 0.444 CB 1.399 16 residues pruned to eliminate duplicates Z: 10 9.323 1.717 0.854 0.637 0.667 0.222 CB 1.288 10 residues pruned to eliminate duplicates Z: 7 5.854 1.819 0.206 0.403 0.833 0.333 CB 1.448 7 residues pruned to eliminate duplicates Z: 10 4.749 1.797 0.711 0.364 0.444 0.333 CB 1.341 10 residues pruned to eliminate duplicates Z: 7 2.424 1.653 0.175 0.313 0.667 0.500 CB 0.940 Z: 8 3.878 1.181 0.237 0.511 1.000 0.571 O 0.992 7 residues pruned to eliminate duplicates Z: 6 5.743 1.490 0.238 0.661 1.000 0.200 N 1.200 Z: 9 12.864 1.831 0.523 0.742 1.000 0.750 CB 1.313 Z: 8 14.039 1.911 0.358 0.726 1.000 0.714 O 1.667 16 residues pruned to eliminate duplicates Z: 8 11.045 1.926 0.586 0.649 0.857 0.429 O 1.388 8 residues pruned to eliminate duplicates Z: 8 13.647 1.980 0.387 0.641 1.000 0.714 CB 1.646 8 residues pruned to eliminate duplicates Z: 7 7.802 1.648 0.677 0.565 0.833 0.333 O 1.298 Z: 7 8.816 1.766 0.849 0.439 0.833 0.833 CB 1.408 6 residues pruned to eliminate duplicates Z: 7 4.210 1.623 0.584 0.277 0.833 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 7 7.667 1.850 0.519 0.317 1.000 0.500 CB 1.363 7 residues pruned to eliminate duplicates Z: 7 6.585 1.551 0.702 0.631 0.667 0.500 CA 1.351 Z: 7 7.590 1.934 0.496 0.384 0.833 0.667 CB 1.455 7 residues pruned to eliminate duplicates Z: 8 5.425 1.740 0.422 0.242 0.857 0.143 CB 1.304 Z: 6 3.168 1.671 0.255 0.353 0.800 0.200 O 0.989 Z: 6 2.965 1.647 0.340 0.492 0.600 0.400 O 1.009 6 residues pruned to eliminate duplicates 6 1.985 1.650 -0.014 0.444 0.600 0.200 O 0.963 ? Z: 6 5.663 1.931 0.136 0.276 1.000 0.400 O 1.488 7 residues pruned to eliminate duplicates Z: 7 4.086 1.496 0.306 0.504 0.833 0.333 CB 1.020 4 residues pruned to eliminate duplicates Z: 6 5.378 1.901 -0.242 0.520 1.000 0.600 O 1.637 6 residues pruned to eliminate duplicates Z: 7 6.038 1.856 0.402 0.565 0.667 0.500 N 1.335 7 residues pruned to eliminate duplicates Z: 11 7.777 1.982 0.516 0.421 0.600 0.200 CB 1.480 Z: 7 8.076 2.519 -0.087 0.586 0.833 0.667 CB 1.585 18 residues pruned to eliminate duplicates Z: 11 6.472 2.164 0.298 0.392 0.600 0.500 CB 1.361 10 residues pruned to eliminate duplicates Z: 10 7.769 2.172 0.520 0.432 0.556 0.333 CB 1.515 10 residues pruned to eliminate duplicates Z: 9 9.240 2.267 0.592 0.393 0.625 0.375 CB 1.623 9 residues pruned to eliminate duplicates Z: 8 16.011 2.000 0.478 0.820 1.000 1.000 CB 1.551 10 residues pruned to eliminate duplicates Z: 11 8.167 2.033 0.270 0.607 0.700 0.600 CB 1.291 11 residues pruned to eliminate duplicates Z: 12 13.310 1.943 0.717 0.448 0.909 0.455 CB 1.396 8 residues pruned to eliminate duplicates Z: 6 8.058 1.538 0.510 0.771 1.000 0.800 O 1.221 Z: 6 10.864 1.516 0.921 0.836 1.000 0.600 O 1.249 6 residues pruned to eliminate duplicates Z: 8 11.234 2.206 0.219 0.650 1.000 0.571 CB 1.373 7 residues pruned to eliminate duplicates Z: 7 14.429 2.413 0.134 0.698 1.000 1.000 CB 1.797 8 residues pruned to eliminate duplicates Z: 7 11.376 2.110 0.334 0.673 0.833 0.667 CB 1.688 7 residues pruned to eliminate duplicates Z: 6 12.876 2.475 0.880 0.603 0.600 0.400 CB 1.870 6 residues pruned to eliminate duplicates Z: 6 6.979 2.125 0.328 0.507 0.800 0.400 N 1.372 12 residues pruned to eliminate duplicates Z: 8 16.623 2.201 0.353 0.630 1.000 0.571 CB 1.867 8 residues pruned to eliminate duplicates Z: 6 16.463 2.216 0.330 0.860 1.000 1.000 CB 1.837 7 residues pruned to eliminate duplicates Z: 8 17.512 1.833 0.587 0.899 1.000 0.714 CB 1.627 6 residues pruned to eliminate duplicates Z: 7 16.324 1.935 0.666 0.817 1.000 0.833 CB 1.570 7 residues pruned to eliminate duplicates Z: 6 11.930 1.792 0.518 0.771 1.000 0.400 CB 1.542 6 residues pruned to eliminate duplicates Z: 10 9.621 1.914 0.573 0.642 0.667 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 11 3.239 1.814 0.231 0.141 0.500 0.200 CB 1.432 Z: 8 2.529 1.660 0.117 0.269 0.571 0.286 O 1.174 8 residues pruned to eliminate duplicates 7 1.689 1.555 0.585 0.311 0.333 0.167 CB 1.035 ? Z: 9 6.273 1.655 0.744 0.491 0.750 0.500 CB 1.034 Z: 8 5.820 1.451 0.498 0.711 0.857 0.429 CB 0.975 11 residues pruned to eliminate duplicates Z: 7 6.587 1.659 0.386 0.830 1.000 0.833 CB 0.879 7 residues pruned to eliminate duplicates Z: 6 9.760 2.104 0.215 0.458 1.000 0.400 O 1.782 6 residues pruned to eliminate duplicates Z: 8 4.111 1.977 0.055 0.372 0.857 0.143 CB 0.996 8 residues pruned to eliminate duplicates Z: 8 5.524 2.052 0.133 0.369 0.714 0.429 CB 1.446 8 residues pruned to eliminate duplicates Z: 8 5.330 1.555 0.613 0.495 0.571 0.143 N 1.413 Z: 10 3.246 1.405 0.173 0.493 0.556 0.333 N 1.190 Z: 11 9.603 1.614 0.270 0.623 1.000 0.400 N 1.319 16 residues pruned to eliminate duplicates Z: 8 2.802 1.488 0.119 0.600 0.571 0.143 O 1.011 8 residues pruned to eliminate duplicates Z: 11 6.139 1.502 0.465 0.460 0.800 0.400 N 1.149 11 residues pruned to eliminate duplicates Z: 10 10.728 1.659 0.486 0.893 0.889 0.778 CB 1.172 10 residues pruned to eliminate duplicates Z: 7 5.980 1.644 0.176 0.883 1.000 0.833 CB 0.913 7 residues pruned to eliminate duplicates Z: 6 5.296 1.636 0.482 0.659 0.800 0.400 CB 1.053 6 residues pruned to eliminate duplicates Z: 8 10.329 1.652 0.404 0.901 1.000 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 6 2.922 1.552 0.608 0.308 0.600 0.200 O 1.080 6 residues pruned to eliminate duplicates Z: 10 7.547 1.879 0.176 0.406 0.889 0.333 N 1.412 8 residues pruned to eliminate duplicates Z: 8 4.350 1.725 0.255 0.374 0.714 0.286 CB 1.216 Z: 6 2.682 1.562 0.452 0.418 0.800 0.400 CB 0.720 6 residues pruned to eliminate duplicates Z: 6 2.369 1.736 0.316 0.414 0.400 0.200 CB 1.268 6 1.855 1.316 0.582 0.388 0.600 0.200 CB 0.748 ? 190 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 9 D: 6 E: 6 F: 9 G: 6 H: 6 I: 10 J: 8 K: 6 L: 10 M: 7 N: 7 O: 8 P: 12 Q: 6 R: 8 S: 8 T: 12 U: 8 V: 12 W: 10 CC for partial structure against native data = 14.09 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.594, Connect. = 0.653 for dens.mod. cycle 1 = 0.302, Contrast = 0.681, Connect. = 0.675 for dens.mod. cycle 2 = 0.303, Contrast = 0.713, Connect. = 0.705 for dens.mod. cycle 3 = 0.302, Contrast = 0.687, Connect. = 0.710 for dens.mod. cycle 4 = 0.303, Contrast = 0.677, Connect. = 0.715 for dens.mod. cycle 5 = 0.303, Contrast = 0.667, Connect. = 0.719 for dens.mod. cycle 6 = 0.303, Contrast = 0.662, Connect. = 0.722 for dens.mod. cycle 7 = 0.303, Contrast = 0.656, Connect. = 0.725 for dens.mod. cycle 8 = 0.303, Contrast = 0.652, Connect. = 0.727 for dens.mod. cycle 9 = 0.303, Contrast = 0.648, Connect. = 0.729 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 7.17 - 5.64 - 4.90 - 4.43 - 4.11 - 3.85 - 3.65 - 3.48 - 3.34 - 3.21 0.682 0.601 0.633 0.646 0.613 0.583 0.581 0.570 0.470 0.432 0.817 0.737 0.775 0.774 0.743 0.723 0.715 0.710 0.593 0.527 N 2368 2367 2367 2389 2318 2453 2350 2405 2269 2330 Estimated mean FOM = 0.582 Pseudo-free CC = 60.76 % Best trace (cycle 1 with CC 19.46%) was saved as ./1vrb-3.2-parrot-hancs/1vrb-3.2-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 21.0 - FFTs and peak-searches 50.1 - Sphere of influence 1.5 - Rest of density modification 0.0 - Alpha-helix search 2312.4 - Tripeptide search 6782.0 - Chain tracing 0.0 - NCS analysis 61.6 - B-value refinement for trace 0.8 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:09:58 Total time: 9229.66 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 154.7 Used memory is bytes: 40808632