null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:09:15 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-mrncs/1vrb-3.2-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vrb-3.2-parrot-mrncs/1vrb-3.2-parrot-mrncs.ins Phases from ./1vrb-3.2-parrot-mrncs/1vrb-3.2-parrot-mrncs.phi Native data from ./1vrb-3.2-parrot-mrncs/1vrb-3.2-parrot-mrncs.hkl Listing output to ./1vrb-3.2-parrot-mrncs/1vrb-3.2-parrot-mrncs.lst Phases output to ./1vrb-3.2-parrot-mrncs/1vrb-3.2-parrot-mrncs.phs Poly-Ala trace output to ./1vrb-3.2-parrot-mrncs/1vrb-3.2-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 23616 Reflections read from file ./1vrb-3.2-parrot-mrncs/1vrb-3.2-parrot-mrncs.phi 23616 Reflections read from file ./1vrb-3.2-parrot-mrncs/1vrb-3.2-parrot-mrncs.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 = 0.349, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.416, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.518, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.576, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.580, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.583, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1688 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 605 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.490 1.689 0.170 0.494 0.857 0.429 N 1.233 B: 7 5.354 1.730 0.294 0.700 0.833 0.833 CB 0.976 C: 10 6.991 1.650 0.375 0.520 0.778 0.556 CB 1.294 D: 10 4.869 1.651 0.417 0.179 0.778 0.333 CB 1.314 E: 7 7.230 1.770 0.063 0.657 1.000 0.833 CB 1.356 F: 6 3.532 1.442 0.435 0.800 1.000 1.000 N 0.587 G: 6 2.142 1.396 0.418 0.265 0.600 0.400 CB 1.054 H: 9 5.112 1.576 0.290 0.552 0.750 0.375 CB 1.127 I: 8 9.162 1.689 0.373 0.651 0.857 0.714 N 1.513 J: 7 3.418 1.648 0.352 0.411 0.500 0.500 CB 1.375 K: 7 7.585 1.733 0.331 0.562 0.833 0.500 N 1.517 L: 14 8.726 1.581 0.634 0.455 0.846 0.462 N 1.159 M: 8 5.097 1.559 0.241 0.599 0.857 0.714 CB 1.058 N: 6 2.355 1.211 0.917 0.300 0.800 0.400 CB 0.709 5 residues pruned to eliminate duplicates O: 10 5.912 1.590 0.188 0.517 0.889 0.556 CB 1.155 P: 13 9.261 1.511 0.473 0.706 0.917 0.500 CB 1.087 Q: 8 6.060 1.683 0.497 0.663 0.714 0.714 CB 1.094 8 residues pruned to eliminate duplicates R: 10 5.048 1.622 0.384 0.222 0.889 0.556 CB 1.167 S: 12 4.217 1.576 0.309 0.370 0.636 0.455 CB 1.114 T: 7 6.826 1.513 0.520 0.607 0.833 0.667 CB 1.313 6 residues pruned to eliminate duplicates U: 6 2.447 1.189 0.530 0.526 0.600 0.200 N 0.977 V: 6 5.737 1.538 0.415 0.624 0.800 0.600 C 1.311 W: 7 6.307 1.584 0.272 0.646 0.833 0.500 N 1.338 X: 9 7.055 1.655 0.173 0.528 1.000 0.500 CB 1.249 Y: 12 6.919 1.641 0.443 0.464 0.727 0.455 N 1.257 Z: 9 6.803 1.518 0.820 0.523 0.750 0.500 CB 1.135 Z: 8 3.229 1.616 0.002 0.346 0.714 0.571 N 1.248 Z: 7 4.268 1.569 0.531 0.543 0.667 0.333 CB 1.043 Z: 14 8.435 1.678 0.447 0.465 0.769 0.385 N 1.298 Z: 6 2.251 1.563 0.240 0.229 0.600 0.400 O 1.187 7 1.816 1.646 -0.106 0.310 0.500 0.500 CB 1.243 ? Z: 8 7.443 1.654 0.265 0.568 1.000 0.429 CB 1.259 Z: 6 2.385 1.455 0.566 0.471 0.800 0.600 CB 0.603 Z: 7 5.620 1.646 0.358 0.441 0.833 0.667 N 1.309 7 residues pruned to eliminate duplicates Z: 7 4.828 1.540 0.372 0.467 0.667 0.333 CB 1.446 Z: 6 3.509 1.523 0.477 0.438 0.600 0.600 N 1.239 Z: 10 4.862 1.513 0.099 0.522 0.778 0.444 CB 1.226 Z: 9 2.729 1.409 -0.212 0.376 0.875 0.750 N 1.134 Z: 6 5.225 1.596 0.309 0.552 1.000 0.800 CB 1.064 Z: 7 6.466 1.621 0.440 0.518 0.833 0.500 CB 1.333 Z: 8 3.196 1.456 0.355 0.346 0.857 0.429 CB 0.844 Z: 13 6.336 1.579 0.412 0.535 0.667 0.500 CB 1.189 Z: 7 2.590 1.426 -0.071 0.338 0.833 0.333 CB 1.143 Z: 6 4.498 1.284 0.927 0.396 0.800 0.400 CB 1.134 Z: 6 2.826 1.535 0.363 0.360 0.600 0.400 CB 1.171 Z: 7 5.262 1.593 0.075 0.536 1.000 0.667 CB 1.211 Z: 8 3.279 1.503 0.083 0.303 0.714 0.571 N 1.326 Z: 9 2.814 1.431 0.416 0.182 0.625 0.375 CB 1.151 Z: 7 6.807 1.671 0.393 0.576 0.833 0.667 CB 1.333 Z: 10 8.048 1.692 0.416 0.568 0.778 0.667 N 1.348 9 residues pruned to eliminate duplicates Z: 7 3.276 1.489 0.417 0.256 0.667 0.333 N 1.258 Z: 6 4.234 1.371 0.459 0.665 1.000 0.600 N 0.813 Z: 6 5.275 1.580 0.341 0.485 1.000 0.600 N 1.130 Z: 7 4.302 1.468 0.249 0.614 0.833 0.833 CB 1.032 Z: 8 3.654 1.517 0.237 0.379 0.714 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 7 7.745 1.628 0.607 0.678 0.833 0.667 CB 1.231 7 residues pruned to eliminate duplicates Z: 7 4.625 1.533 0.634 0.658 0.667 0.667 CB 0.976 7 residues pruned to eliminate duplicates Z: 24 4.584 1.451 0.276 0.272 0.652 0.304 CB 1.025 Z: 8 3.280 1.415 0.099 0.239 1.000 0.429 CB 1.078 Z: 7 2.648 1.451 0.207 0.281 0.833 0.333 CB 0.949 Z: 9 5.459 1.446 0.194 0.472 0.875 0.625 CA 1.314 Z: 7 3.876 1.617 0.135 0.485 0.667 0.500 CB 1.312 Z: 10 6.244 1.558 0.753 0.617 0.778 0.556 CB 0.877 Z: 13 5.701 1.547 0.185 0.467 0.833 0.500 N 1.113 Z: 6 4.002 1.547 -0.248 0.742 1.000 0.800 N 1.237 Z: 9 3.563 1.640 0.226 0.290 0.625 0.375 O 1.269 Z: 6 2.224 1.168 0.401 0.446 0.800 0.400 CB 0.803 Z: 13 4.807 1.536 0.254 0.292 0.833 0.667 CB 1.091 Z: 9 4.475 1.594 0.107 0.432 0.750 0.625 O 1.282 Z: 23 9.015 1.604 0.299 0.343 0.818 0.500 CB 1.337 Z: 9 5.354 1.504 0.291 0.565 0.875 0.625 N 1.046 Z: 13 8.055 1.610 0.230 0.337 1.000 0.417 N 1.404 Z: 16 5.777 1.485 0.195 0.421 0.733 0.333 CB 1.245 Z: 10 3.829 1.637 0.307 0.358 0.556 0.222 CB 1.251 Z: 8 5.029 1.466 0.277 0.463 0.857 0.571 O 1.229 Z: 9 9.445 1.582 0.616 0.786 0.875 0.750 O 1.161 8 residues pruned to eliminate duplicates Z: 10 3.757 1.639 0.540 0.304 0.556 0.222 CB 1.110 Z: 6 3.119 1.742 0.163 0.186 0.800 0.400 CB 1.254 Z: 8 5.576 1.563 0.572 0.354 0.857 0.429 CB 1.171 Z: 7 5.962 1.668 0.148 0.676 0.833 0.833 N 1.297 Z: 15 4.214 1.523 0.387 0.392 0.571 0.429 CB 1.047 Z: 7 2.062 1.439 -0.251 0.232 1.000 0.500 CB 1.067 Z: 10 8.164 1.570 0.399 0.552 0.889 0.667 CB 1.325 Z: 12 7.129 1.575 0.202 0.485 0.909 0.818 CB 1.268 Z: 10 3.415 1.388 0.682 0.290 0.556 0.444 O 1.111 Z: 8 3.413 1.546 0.340 0.319 0.714 0.429 N 1.065 Z: 6 8.008 1.827 0.311 0.491 1.000 0.800 CB 1.509 7 residues pruned to eliminate duplicates Z: 10 3.435 1.686 -0.005 0.317 0.778 0.444 CB 1.074 Z: 8 6.324 1.623 0.100 0.572 1.000 0.714 N 1.248 Z: 10 4.095 1.585 0.120 0.334 0.667 0.333 CB 1.383 10 residues pruned to eliminate duplicates Z: 10 5.251 1.522 0.075 0.406 1.000 0.556 CB 1.181 5 residues pruned to eliminate duplicates Z: 13 3.741 1.611 0.235 0.177 0.667 0.250 CB 1.203 Z: 6 2.205 1.464 0.151 0.225 0.800 0.600 N 1.009 Z: 11 5.348 1.556 0.148 0.412 0.800 0.500 CB 1.299 6 1.618 1.532 0.330 0.100 0.600 0.400 CB 0.987 ? Z: 16 6.187 1.566 0.298 0.400 0.733 0.467 N 1.191 Z: 13 6.509 1.654 0.325 0.413 0.750 0.417 N 1.252 Z: 15 6.195 1.534 0.545 0.193 0.786 0.286 CB 1.282 Z: 10 6.815 1.643 0.181 0.614 0.778 0.556 CB 1.351 8 residues pruned to eliminate duplicates Z: 10 3.784 1.578 0.179 0.295 0.667 0.333 CB 1.279 10 residues pruned to eliminate duplicates Z: 18 6.837 1.601 0.331 0.326 0.765 0.353 N 1.232 Z: 13 5.948 1.593 0.518 0.449 0.583 0.500 N 1.282 Z: 8 10.076 1.668 0.208 0.780 1.000 0.857 N 1.476 9 residues pruned to eliminate duplicates Z: 7 4.196 1.597 0.216 0.265 0.833 0.333 N 1.384 Z: 8 7.282 1.495 0.345 0.634 1.000 0.714 N 1.207 Z: 8 4.197 1.517 0.276 0.563 0.714 0.429 N 1.080 7 residues pruned to eliminate duplicates Z: 9 7.375 1.609 0.622 0.537 0.750 0.500 CB 1.285 Z: 11 2.932 1.646 0.309 0.321 0.400 0.200 CB 1.311 Z: 7 4.566 1.422 0.254 0.633 0.833 0.667 CB 1.107 Z: 9 7.245 1.744 0.018 0.566 0.875 0.750 CB 1.547 13 residues pruned to eliminate duplicates Z: 7 4.533 1.381 0.093 0.493 1.000 1.000 N 1.234 Z: 7 3.543 1.467 0.163 0.546 1.000 0.833 CB 0.810 Z: 7 4.267 1.546 0.273 0.450 0.667 0.500 N 1.398 Z: 6 5.773 1.485 0.055 0.806 1.000 0.800 N 1.263 4 residues pruned to eliminate duplicates Z: 9 5.109 1.563 0.481 0.439 0.750 0.625 CB 1.109 Z: 6 4.924 1.652 0.094 0.466 1.000 0.400 CB 1.261 6 1.337 1.376 0.247 0.307 0.600 0.600 CB 0.720 ? Z: 12 3.729 1.597 0.212 0.284 0.727 0.182 CB 1.019 Z: 7 5.504 1.443 0.474 0.492 1.000 0.333 CB 1.065 Z: 7 3.060 1.302 0.362 0.499 0.833 0.333 N 0.846 Z: 17 12.935 1.613 0.602 0.730 0.750 0.688 CB 1.356 13 residues pruned to eliminate duplicates Z: 6 4.572 1.568 0.597 0.651 0.600 0.600 CB 1.182 Z: 8 6.634 1.573 0.290 0.734 0.857 0.857 N 1.168 Z: 8 2.094 1.377 0.564 0.197 0.571 0.429 O 0.923 Z: 6 2.990 1.506 -0.077 0.614 0.800 0.600 N 1.080 Z: 13 5.572 1.630 0.137 0.304 0.833 0.750 CB 1.295 10 residues pruned to eliminate duplicates Z: 7 5.545 1.410 0.810 0.756 1.000 0.500 CB 0.706 Z: 9 4.607 1.607 0.170 0.316 0.875 0.875 CB 1.213 Z: 7 7.327 1.435 0.727 0.654 1.000 0.500 N 1.046 7 residues pruned to eliminate duplicates Z: 11 3.067 1.570 -0.004 0.279 0.600 0.500 CB 1.328 Z: 8 3.493 1.476 0.173 0.503 0.857 0.714 N 0.887 5 residues pruned to eliminate duplicates Z: 6 2.058 1.360 0.269 0.304 0.600 0.000 CB 1.106 Z: 6 2.810 1.304 0.405 0.310 1.000 0.400 N 0.847 Z: 6 3.134 1.294 0.299 0.548 0.800 0.400 O 0.995 Z: 7 4.485 1.564 0.159 0.411 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 6 4.000 1.618 0.188 0.575 0.800 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 6 5.195 1.601 -0.083 0.700 1.000 0.800 O 1.319 7 1.267 1.626 0.194 0.152 0.333 0.167 O 1.225 ? Z: 10 4.457 1.443 0.533 0.308 0.778 0.333 CB 1.068 Z: 12 4.150 1.490 0.176 0.319 0.909 0.636 CB 0.959 13 residues pruned to eliminate duplicates Z: 13 5.008 1.464 0.086 0.478 0.833 0.500 O 1.115 Z: 7 2.222 1.377 0.401 0.410 0.500 0.500 CB 1.033 Z: 6 5.787 1.442 0.163 0.787 1.000 0.800 N 1.199 6 residues pruned to eliminate duplicates Z: 14 8.876 1.566 0.575 0.768 0.769 0.692 O 1.023 14 residues pruned to eliminate duplicates Z: 6 2.071 1.504 0.542 0.222 0.400 0.200 N 1.382 Z: 15 7.157 1.649 0.383 0.369 0.643 0.143 CB 1.501 Z: 16 8.031 1.527 0.274 0.499 0.867 0.400 N 1.231 18 residues pruned to eliminate duplicates Z: 7 3.376 1.563 0.289 0.321 0.667 0.333 CB 1.250 Z: 7 2.977 1.608 0.507 0.305 0.500 0.500 O 1.246 Z: 10 6.117 1.523 0.582 0.413 0.778 0.333 N 1.192 Z: 8 4.181 1.608 0.323 0.349 0.714 0.286 CB 1.225 Z: 7 3.860 1.427 0.498 0.489 0.833 0.333 CB 0.894 Z: 15 7.331 1.586 0.103 0.501 0.857 0.786 N 1.305 Z: 7 2.643 1.203 0.083 0.450 0.833 0.333 CB 1.047 Z: 8 3.948 1.374 0.246 0.534 0.857 0.571 N 0.983 Z: 7 5.375 1.393 0.813 0.430 0.833 0.500 O 1.121 Z: 6 2.545 1.459 0.450 0.368 0.600 0.400 CB 1.033 Z: 8 7.057 1.669 0.120 0.652 0.857 0.857 C 1.446 Z: 7 6.106 1.541 0.207 0.601 1.000 0.667 CB 1.218 Z: 11 6.059 1.571 0.181 0.601 0.800 0.500 CB 1.173 Z: 15 5.577 1.505 0.464 0.311 0.786 0.571 CB 1.062 Z: 9 3.549 1.486 0.210 0.226 0.750 0.250 CB 1.281 Z: 6 5.314 1.572 0.886 0.704 0.600 0.400 CB 1.110 6 residues pruned to eliminate duplicates Z: 13 5.098 1.504 0.427 0.331 0.750 0.333 CB 1.101 7 residues pruned to eliminate duplicates Z: 8 2.240 1.323 0.461 0.209 0.571 0.429 O 1.080 Z: 10 3.919 1.365 0.501 0.382 0.667 0.667 CB 1.085 Z: 13 8.680 1.487 0.506 0.800 0.833 0.583 CB 1.033 5 residues pruned to eliminate duplicates Z: 10 2.686 1.590 0.177 0.135 0.667 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 6 6.363 1.468 0.776 0.629 0.800 0.400 CB 1.209 Z: 7 4.463 1.581 0.431 0.360 0.667 0.500 O 1.405 Z: 8 3.166 1.522 0.092 0.359 0.714 0.571 O 1.173 Z: 14 5.284 1.611 0.275 0.297 0.615 0.308 CB 1.455 Z: 7 4.326 1.546 -0.039 0.755 1.000 0.833 CB 0.947 Z: 7 6.867 1.625 0.694 0.617 0.667 0.500 N 1.368 6 1.546 1.514 0.216 0.232 0.400 0.200 N 1.283 ? Z: 7 4.890 1.530 0.557 0.408 0.833 0.500 CB 1.108 Z: 10 3.158 1.500 0.264 0.259 0.778 0.556 CB 0.940 10 residues pruned to eliminate duplicates Z: 6 2.818 1.134 0.596 0.457 1.000 0.400 N 0.727 Z: 13 4.886 1.544 0.212 0.358 0.750 0.583 N 1.171 Z: 7 4.755 1.650 0.302 0.500 0.667 0.333 CB 1.355 7 residues pruned to eliminate duplicates Z: 8 2.803 1.348 0.225 0.328 0.714 0.286 N 1.085 Z: 6 3.220 1.387 0.853 0.392 0.800 0.600 CB 0.785 Z: 9 3.138 1.499 0.027 0.275 0.750 0.500 CB 1.239 Z: 14 6.785 1.733 0.309 0.416 0.769 0.462 CB 1.178 6 residues pruned to eliminate duplicates Z: 8 3.316 1.550 -0.070 0.292 0.857 0.571 CB 1.280 Z: 14 7.676 1.536 0.123 0.600 1.000 0.385 N 1.122 13 residues pruned to eliminate duplicates Z: 7 3.888 1.412 0.220 0.525 0.833 0.333 O 1.079 7 residues pruned to eliminate duplicates Z: 8 3.889 1.528 0.078 0.357 0.857 0.429 CB 1.214 27 residues pruned to eliminate duplicates Z: 6 2.702 1.399 -0.139 0.574 0.800 0.600 N 1.167 Z: 10 3.776 1.533 -0.126 0.498 0.889 0.556 N 1.059 Z: 12 3.558 1.558 0.348 0.232 0.545 0.182 CB 1.279 Z: 9 6.250 1.598 0.187 0.599 0.875 0.375 O 1.211 9 residues pruned to eliminate duplicates Z: 6 2.469 1.497 0.088 0.159 0.800 0.400 CB 1.286 Z: 14 8.285 1.580 0.445 0.554 0.769 0.538 N 1.241 14 residues pruned to eliminate duplicates Z: 14 4.030 1.463 0.279 0.296 0.615 0.385 CB 1.219 Z: 6 3.075 1.419 0.491 0.305 0.800 0.600 N 1.009 Z: 10 4.570 1.534 0.101 0.392 0.778 0.556 CB 1.300 Z: 7 6.367 1.590 0.713 0.606 0.667 0.500 CB 1.294 Z: 10 5.393 1.651 0.177 0.412 0.778 0.333 N 1.304 Z: 8 3.030 1.663 -0.288 0.423 0.857 0.714 CB 1.223 8 residues pruned to eliminate duplicates Z: 7 9.436 1.677 0.407 0.711 1.000 0.833 CB 1.348 Z: 6 3.937 1.605 -0.031 0.395 1.000 0.600 N 1.266 Z: 11 8.347 1.634 0.578 0.667 0.700 0.100 CB 1.253 Z: 6 5.101 1.454 0.322 0.772 1.000 0.800 O 0.933 Z: 6 8.627 1.626 0.532 0.602 1.000 0.600 CB 1.406 Z: 7 3.502 1.277 0.196 0.599 0.833 0.333 C 1.022 Z: 7 6.586 1.650 0.471 0.536 0.833 0.333 CB 1.283 Z: 6 4.273 1.413 0.524 0.463 0.800 0.400 O 1.152 Z: 11 6.771 1.486 0.432 0.639 0.800 0.300 N 1.104 10 residues pruned to eliminate duplicates Z: 6 3.219 1.379 0.352 0.455 0.800 0.400 O 1.011 7 1.996 1.498 0.319 0.149 0.667 0.333 CB 0.954 ? 386 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 6 E: 7 F: 15 G: 8 H: 9 I: 24 J: 8 K: 10 L: 12 M: 6 N: 10 O: 6 P: 7 Q: 7 R: 17 S: 7 T: 6 U: 6 V: 8 W: 7 X: 8 Y: 7 Z: 8 Z: 18 Z: 6 Z: 7 Z: 6 Z: 8 Z: 7 Z: 6 Z: 6 Z: 7 Z: 30 Z: 14 Z: 17 Z: 13 Z: 11 CC for partial structure against native data = 16.18 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.468, Connect. = 0.659 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.716 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.626, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1942 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 582 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.578 1.861 0.044 0.402 0.857 0.286 CB 1.655 B: 9 4.731 1.767 0.011 0.333 0.875 0.500 O 1.284 7 residues pruned to eliminate duplicates C: 10 4.817 1.642 0.275 0.393 0.667 0.444 CB 1.288 D: 6 7.331 1.734 0.272 0.734 0.800 0.400 N 1.505 E: 9 3.461 1.680 0.240 0.456 0.625 0.375 CB 0.983 F: 15 4.869 1.543 0.240 0.419 0.786 0.429 CB 0.942 9 residues pruned to eliminate duplicates G: 10 8.380 1.859 0.365 0.572 0.889 0.556 CB 1.155 H: 7 2.973 1.860 -0.080 0.402 0.833 0.667 CB 0.943 I: 7 5.394 1.765 -0.015 0.602 0.833 0.500 CB 1.379 J: 9 6.080 1.637 -0.021 0.619 0.875 0.500 CB 1.370 6 residues pruned to eliminate duplicates K: 8 4.662 1.766 0.135 0.414 0.714 0.286 CB 1.347 L: 14 10.840 1.855 0.518 0.575 0.846 0.462 CB 1.174 M: 13 7.295 1.727 0.131 0.744 0.917 0.750 CB 0.945 N: 9 7.313 1.718 0.354 0.373 1.000 0.500 CB 1.273 7 residues pruned to eliminate duplicates O: 10 10.322 2.030 -0.044 0.803 1.000 0.667 CB 1.361 23 residues pruned to eliminate duplicates P: 9 2.521 1.729 -0.223 0.323 0.625 0.500 CB 1.289 Q: 6 3.089 1.731 -0.337 0.555 0.800 0.800 N 1.427 6 residues pruned to eliminate duplicates R: 9 7.091 1.666 0.092 0.705 0.875 0.750 CB 1.306 S: 8 5.275 1.887 0.028 0.496 1.000 0.571 CB 1.032 7 residues pruned to eliminate duplicates T: 10 6.270 1.664 0.020 0.519 0.889 0.556 O 1.359 U: 8 5.638 1.467 0.144 0.526 1.000 0.571 N 1.238 V: 18 8.681 1.760 0.378 0.402 0.765 0.412 CB 1.259 W: 7 3.986 1.473 0.578 0.408 0.667 0.333 N 1.156 X: 12 6.206 1.479 0.669 0.376 0.727 0.455 CB 1.189 Y: 11 2.744 1.668 0.026 0.329 0.500 0.300 CB 1.222 Z: 8 7.543 2.015 0.470 0.832 1.000 0.714 CB 0.723 Z: 6 8.623 1.882 0.497 0.663 0.800 0.800 O 1.472 Z: 6 4.669 1.631 0.205 0.391 0.800 0.200 O 1.490 Z: 7 6.290 1.864 0.191 0.456 0.833 0.500 CB 1.452 Z: 7 2.672 1.528 -0.005 0.363 0.833 0.500 CB 0.998 Z: 7 6.086 1.720 0.232 0.416 0.833 0.667 N 1.536 Z: 8 3.016 1.568 -0.031 0.361 0.714 0.571 CB 1.220 8 residues pruned to eliminate duplicates Z: 7 14.652 1.947 0.998 0.838 0.833 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 7 6.060 1.578 0.412 0.526 0.833 0.333 N 1.298 Z: 6 2.624 1.607 -0.210 0.327 0.800 0.400 CB 1.396 Z: 19 7.782 1.711 0.273 0.269 0.889 0.333 CB 1.231 28 residues pruned to eliminate duplicates Z: 8 4.163 1.299 0.680 0.774 0.857 0.429 O 0.660 Z: 9 8.342 1.606 0.421 0.615 1.000 0.625 O 1.159 Z: 7 4.766 1.594 0.318 0.457 0.833 0.667 N 1.161 Z: 8 4.056 1.596 0.533 0.286 0.714 0.429 CB 1.115 Z: 7 4.829 1.741 0.060 0.425 0.833 0.667 CB 1.386 Z: 6 2.098 1.570 0.324 0.373 0.600 0.600 N 0.861 Z: 6 3.328 1.642 0.168 0.286 0.800 0.600 CB 1.235 Z: 6 3.514 1.700 0.591 0.359 0.600 0.400 CB 1.128 Z: 8 8.879 1.875 0.431 0.562 0.857 0.571 O 1.374 8 residues pruned to eliminate duplicates Z: 6 5.373 1.697 0.257 0.430 0.800 0.600 CB 1.514 Z: 7 4.555 1.562 0.321 0.347 0.833 0.333 CB 1.277 Z: 12 6.466 1.548 0.300 0.378 0.818 0.455 CB 1.348 Z: 11 3.585 1.383 0.282 0.388 0.700 0.300 N 1.028 Z: 8 3.895 1.492 0.404 0.291 0.714 0.286 O 1.244 Z: 7 4.471 1.868 -0.011 0.551 0.667 0.500 CB 1.410 Z: 7 6.249 1.426 0.250 0.875 1.000 0.833 N 1.041 Z: 6 3.842 1.837 0.238 0.175 0.800 0.200 N 1.399 Z: 17 6.121 1.777 0.043 0.395 0.812 0.375 CB 1.135 Z: 7 5.716 1.656 0.407 0.820 1.000 0.833 CB 0.759 Z: 12 13.419 1.910 0.612 0.784 0.909 0.364 CB 1.125 13 residues pruned to eliminate duplicates Z: 6 2.235 1.619 -0.072 0.444 1.000 0.800 CB 0.705 Z: 7 5.969 1.806 -0.052 0.607 0.833 0.333 CB 1.544 9 residues pruned to eliminate duplicates Z: 11 4.266 1.636 0.255 0.317 0.600 0.300 CB 1.342 Z: 15 4.014 1.601 0.132 0.224 0.714 0.357 CB 1.144 Z: 6 2.658 1.201 0.254 0.426 0.800 0.400 O 1.066 Z: 6 7.267 1.926 0.080 0.652 1.000 0.600 CB 1.355 6 residues pruned to eliminate duplicates Z: 6 6.743 1.875 -0.086 0.616 1.000 0.600 CB 1.576 Z: 13 8.103 1.569 0.460 0.482 0.833 0.417 N 1.247 Z: 13 11.524 1.669 0.526 0.812 0.917 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 6.639 1.584 0.631 0.591 0.800 0.600 O 1.316 6 residues pruned to eliminate duplicates Z: 7 2.449 1.426 0.550 0.256 0.500 0.333 CB 1.196 Z: 7 3.253 1.723 0.149 0.239 0.667 0.500 O 1.361 Z: 9 6.264 1.688 0.412 0.341 0.875 0.500 CB 1.262 Z: 8 5.003 1.585 0.277 0.571 0.714 0.571 N 1.222 Z: 10 10.197 1.848 0.124 0.710 0.889 0.667 CB 1.521 10 residues pruned to eliminate duplicates Z: 8 2.409 1.541 -0.005 0.352 0.571 0.571 CB 1.220 Z: 8 6.337 1.917 0.161 0.282 1.000 0.429 N 1.376 Z: 7 3.412 1.517 0.249 0.409 0.667 0.333 N 1.214 Z: 10 4.613 1.573 0.437 0.164 0.778 0.333 N 1.317 Z: 11 2.292 1.291 0.780 0.196 0.500 0.300 CB 0.907 Z: 6 8.007 1.642 0.831 0.614 0.800 0.800 N 1.337 8 residues pruned to eliminate duplicates Z: 10 3.677 1.470 0.241 0.396 0.667 0.444 CB 1.124 8 residues pruned to eliminate duplicates Z: 8 6.219 1.767 0.068 0.696 0.857 0.857 CB 1.215 Z: 7 3.938 1.540 0.016 0.525 0.833 0.667 N 1.202 7 residues pruned to eliminate duplicates Z: 9 2.316 1.481 0.073 0.185 0.750 0.375 N 1.002 6 1.709 1.674 0.068 0.297 0.600 0.400 CB 0.893 ? Z: 8 5.379 1.538 0.097 0.482 0.857 0.429 C 1.432 Z: 8 5.176 1.689 0.220 0.248 1.000 0.429 CB 1.268 7 residues pruned to eliminate duplicates Z: 8 3.310 1.804 -0.086 0.472 0.571 0.429 CB 1.365 6 residues pruned to eliminate duplicates Z: 12 8.457 1.675 0.465 0.702 0.818 0.727 CB 1.056 Z: 6 3.582 1.625 0.114 0.338 0.800 0.400 CB 1.320 Z: 6 3.201 1.364 0.271 0.295 1.000 0.600 N 1.039 6 1.077 1.376 0.385 0.289 0.400 0.400 CB 0.801 ? Z: 8 3.833 1.328 0.505 0.686 0.714 0.429 CB 0.856 Z: 8 7.213 1.598 0.179 0.509 1.000 0.571 N 1.434 Z: 6 6.042 1.805 1.062 0.298 0.800 0.400 N 1.138 Z: 9 10.022 1.782 0.878 0.649 0.875 0.750 CB 1.053 19 residues pruned to eliminate duplicates Z: 7 3.156 1.639 -0.211 0.349 0.833 0.500 CB 1.409 6 1.819 1.451 0.908 0.100 0.400 0.200 N 1.225 ? Z: 8 7.000 1.775 -0.075 0.591 1.000 0.714 CB 1.478 7 residues pruned to eliminate duplicates Z: 7 5.096 1.535 0.741 0.356 0.833 0.500 CB 1.091 Z: 6 3.955 1.459 0.841 0.818 1.000 0.800 CB 0.500 Z: 9 4.206 1.469 0.347 0.341 0.750 0.125 N 1.191 Z: 6 3.573 1.522 0.537 0.354 0.600 0.400 N 1.334 Z: 13 3.785 1.538 0.483 0.145 0.583 0.333 CB 1.272 Z: 6 3.148 1.374 0.399 0.286 0.800 0.400 N 1.165 6 residues pruned to eliminate duplicates Z: 7 3.449 1.319 0.449 0.261 0.833 0.500 O 1.162 Z: 7 7.775 1.738 0.401 0.636 0.833 0.500 N 1.377 Z: 10 3.632 1.153 0.303 0.491 0.889 0.333 O 0.915 10 1.576 1.550 0.291 0.079 0.556 0.333 CB 0.816 ? Z: 9 5.634 1.423 1.170 0.569 0.750 0.250 CB 0.805 Z: 10 4.533 1.457 0.137 0.339 0.889 0.444 N 1.224 Z: 7 4.000 1.713 0.065 0.337 0.833 0.667 CB 1.283 7 residues pruned to eliminate duplicates Z: 6 3.946 1.589 0.251 0.791 1.000 0.800 CB 0.688 Z: 8 4.591 1.499 0.356 0.447 0.714 0.286 CB 1.262 8 residues pruned to eliminate duplicates 7 1.701 1.297 0.557 0.335 0.500 0.167 N 0.823 ? Z: 6 4.677 1.396 0.427 0.513 1.000 0.400 CB 1.037 Z: 12 7.774 1.693 0.642 0.551 0.727 0.545 CB 1.104 12 residues pruned to eliminate duplicates Z: 11 6.894 1.689 0.288 0.373 0.800 0.600 CB 1.434 7 residues pruned to eliminate duplicates Z: 6 3.385 1.636 -0.078 0.436 0.800 0.600 CB 1.341 Z: 15 4.628 1.599 0.326 0.284 0.643 0.429 N 1.158 11 residues pruned to eliminate duplicates Z: 7 5.697 1.869 0.451 0.449 0.833 0.333 N 1.085 Z: 8 5.411 1.520 0.366 0.377 0.857 0.429 C 1.310 Z: 19 7.345 1.542 0.253 0.361 0.833 0.444 CB 1.249 Z: 16 6.995 1.782 0.229 0.338 0.867 0.400 CB 1.136 16 residues pruned to eliminate duplicates Z: 6 4.720 1.613 0.030 0.620 0.800 0.800 CB 1.418 Z: 7 4.172 1.464 0.581 0.783 0.667 0.500 CB 0.861 Z: 6 5.598 1.202 0.803 0.782 1.000 1.000 N 0.901 Z: 9 3.422 1.733 0.288 0.233 0.500 0.375 N 1.478 Z: 8 2.181 1.454 0.123 0.315 0.571 0.429 CB 1.085 Z: 8 4.592 1.637 0.564 0.313 0.714 0.571 CB 1.168 Z: 19 7.391 1.562 0.570 0.375 0.667 0.389 N 1.218 36 residues pruned to eliminate duplicates Z: 10 3.925 1.583 0.316 0.398 0.778 0.444 CB 0.899 Z: 8 3.689 1.510 0.251 0.306 0.857 0.286 CB 1.068 Z: 6 2.490 1.156 0.489 0.348 0.800 0.200 N 0.954 6 1.340 1.075 0.134 0.484 1.000 0.600 N 0.500 ? Z: 7 4.203 1.568 0.470 0.291 0.667 0.333 N 1.411 6 1.348 1.041 0.198 0.269 0.800 0.400 N 0.785 ? Z: 6 3.016 1.786 0.162 0.484 0.600 0.600 CB 1.101 Z: 8 2.044 1.626 0.053 0.121 0.571 0.286 CB 1.271 Z: 13 11.808 1.937 0.393 0.602 1.000 0.667 CB 1.146 Z: 12 2.514 1.553 -0.107 0.172 0.727 0.364 N 1.120 Z: 10 4.718 1.462 0.398 0.468 0.667 0.444 O 1.192 Z: 10 3.832 1.529 0.384 0.373 0.667 0.444 N 1.037 Z: 8 3.560 1.586 0.170 0.505 1.000 0.571 CB 0.721 Z: 6 2.311 1.662 0.263 0.100 0.800 0.800 N 1.026 Z: 11 4.994 1.484 0.417 0.347 0.800 0.700 CB 1.108 Z: 8 3.354 1.632 -0.290 0.389 1.000 0.429 N 1.230 Z: 8 4.222 1.419 0.392 0.402 0.714 0.429 O 1.254 Z: 11 3.732 1.561 0.166 0.386 0.600 0.400 CB 1.218 Z: 6 4.057 1.405 0.547 0.432 0.800 0.600 N 1.119 Z: 6 3.941 1.261 0.681 0.627 0.800 0.600 CB 0.922 Z: 14 7.727 1.549 0.699 0.452 0.846 0.385 CB 1.011 10 residues pruned to eliminate duplicates Z: 17 6.429 1.580 0.439 0.388 0.812 0.438 CB 0.980 Z: 8 5.486 1.682 -0.012 0.612 0.857 0.429 CB 1.309 8 residues pruned to eliminate duplicates Z: 20 5.520 1.609 0.537 0.267 0.526 0.421 CB 1.269 20 residues pruned to eliminate duplicates Z: 7 5.592 1.668 0.341 0.524 0.833 0.500 CB 1.196 Z: 11 7.425 1.526 0.414 0.523 0.900 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 8 3.224 1.531 0.009 0.281 0.857 0.286 N 1.178 Z: 6 9.074 1.644 0.515 0.833 1.000 0.800 CB 1.222 Z: 9 2.314 1.793 0.271 0.329 0.375 0.250 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 4.154 1.703 0.400 0.353 0.667 0.333 O 1.250 Z: 7 10.534 1.652 0.656 0.663 1.000 0.667 N 1.352 6 1.926 1.513 -0.070 0.100 1.000 0.400 N 1.021 ? Z: 13 3.828 1.320 0.223 0.329 0.833 0.417 N 0.990 Z: 11 3.273 1.547 0.390 0.284 0.500 0.400 N 1.228 Z: 8 3.702 1.341 0.325 0.320 0.857 0.571 CB 1.120 Z: 11 2.448 1.402 0.585 0.144 0.500 0.400 N 1.082 Using tripeptides from previous cycle as seeds 6 1.367 1.614 -0.161 0.351 0.600 0.400 CB 0.884 ? Z: 8 2.070 1.712 -0.096 0.302 0.857 0.286 CB 0.735 8 residues pruned to eliminate duplicates Z: 8 8.064 1.703 0.136 0.690 1.000 0.714 CB 1.324 13 residues pruned to eliminate duplicates Z: 6 3.015 1.452 0.624 0.139 0.800 0.200 N 1.117 Z: 6 2.780 1.541 0.371 0.341 0.800 0.400 CB 0.874 Z: 6 4.172 1.572 0.938 0.353 0.600 0.600 N 1.197 5 residues pruned to eliminate duplicates Z: 6 4.083 1.473 0.553 0.293 0.800 0.400 CB 1.259 5 residues pruned to eliminate duplicates Z: 6 3.274 1.216 0.386 0.279 1.000 0.200 N 1.115 Z: 6 2.868 1.629 0.323 0.308 0.600 0.400 CB 1.228 Z: 6 2.662 1.437 0.742 0.334 0.600 0.200 CB 0.950 5 residues pruned to eliminate duplicates Z: 6 3.749 1.428 0.399 0.342 0.800 0.400 CB 1.245 Z: 6 2.542 1.312 0.469 0.275 0.800 0.800 CB 0.951 6 residues pruned to eliminate duplicates Z: 6 2.299 1.076 1.009 0.390 0.800 0.400 N 0.668 3 residues pruned to eliminate duplicates Z: 8 3.018 1.642 -0.125 0.516 0.714 0.571 CB 1.095 8 residues pruned to eliminate duplicates Z: 14 3.276 1.558 0.065 0.173 0.769 0.385 CB 1.057 10 residues pruned to eliminate duplicates Z: 6 4.296 1.618 0.229 0.379 0.800 0.600 N 1.374 7 residues pruned to eliminate duplicates Z: 8 5.736 1.561 0.602 0.352 0.714 0.571 N 1.424 8 residues pruned to eliminate duplicates Z: 9 3.917 1.559 0.698 0.341 0.750 0.250 CB 0.829 9 residues pruned to eliminate duplicates Z: 8 4.297 1.750 0.252 0.191 0.714 0.714 N 1.502 Z: 6 4.422 1.353 0.519 0.418 1.000 0.600 O 1.048 7 residues pruned to eliminate duplicates Z: 7 3.532 1.572 -0.028 0.459 0.833 0.500 CB 1.181 Z: 6 2.577 1.367 0.970 0.304 0.600 0.200 O 0.887 Z: 8 5.686 1.467 0.426 0.716 0.857 0.714 O 0.986 Z: 8 4.231 1.407 0.364 0.730 0.714 0.143 O 0.949 8 residues pruned to eliminate duplicates Z: 11 4.157 1.500 0.203 0.267 0.800 0.400 O 1.188 6 residues pruned to eliminate duplicates Z: 7 3.985 1.431 0.641 0.328 0.667 0.333 CA 1.256 7 residues pruned to eliminate duplicates Z: 8 2.752 1.522 0.493 0.377 0.571 0.286 CB 0.913 8 residues pruned to eliminate duplicates Z: 8 3.312 1.483 0.573 0.331 0.571 0.429 CB 1.130 Z: 6 5.097 1.485 0.733 0.643 0.800 0.400 CB 0.968 Z: 11 5.461 1.391 0.673 0.479 0.700 0.200 CB 1.083 5 residues pruned to eliminate duplicates Z: 6 6.437 1.724 0.701 0.560 0.800 0.600 CB 1.158 Z: 8 4.071 1.604 0.292 0.455 0.714 0.714 CB 1.089 Z: 8 2.699 1.194 0.862 0.274 0.714 0.429 O 0.830 Z: 7 2.623 1.505 0.218 0.653 0.500 0.500 CB 1.013 11 residues pruned to eliminate duplicates Z: 6 2.689 1.442 0.570 0.629 0.600 0.200 CB 0.783 6 residues pruned to eliminate duplicates Z: 8 3.023 1.745 0.213 0.386 0.571 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 8 4.606 1.705 0.309 0.297 0.857 0.429 CB 1.141 Z: 7 4.432 1.415 0.482 0.285 1.000 0.167 CB 1.100 15 residues pruned to eliminate duplicates Z: 8 5.433 1.774 0.050 0.442 0.857 0.714 CB 1.365 8 residues pruned to eliminate duplicates Z: 8 5.061 1.755 -0.077 0.477 0.857 0.714 CB 1.410 8 residues pruned to eliminate duplicates 6 1.996 1.797 0.492 0.226 0.800 0.600 CB 0.573 ? Z: 10 7.006 1.749 0.221 0.361 0.778 0.556 N 1.632 6 residues pruned to eliminate duplicates Z: 10 12.817 2.110 0.147 0.739 0.889 0.556 O 1.603 10 residues pruned to eliminate duplicates Z: 13 12.262 2.021 0.265 0.587 0.750 0.417 N 1.698 12 residues pruned to eliminate duplicates Z: 10 15.489 2.076 0.238 0.840 1.000 1.000 CB 1.500 10 residues pruned to eliminate duplicates Z: 15 10.269 1.911 0.322 0.450 0.714 0.286 CB 1.601 15 residues pruned to eliminate duplicates Z: 11 13.826 1.992 0.248 0.747 0.900 0.700 CB 1.568 11 residues pruned to eliminate duplicates Z: 10 15.726 2.130 0.212 0.770 1.000 0.889 CB 1.599 10 residues pruned to eliminate duplicates Z: 12 13.072 2.104 0.116 0.660 0.909 0.727 CB 1.591 12 residues pruned to eliminate duplicates Z: 10 16.557 2.064 0.300 0.881 1.000 0.889 CB 1.490 14 residues pruned to eliminate duplicates Z: 13 16.690 1.970 0.303 0.837 0.917 0.833 CB 1.531 10 residues pruned to eliminate duplicates Z: 13 15.525 1.983 0.514 0.754 0.833 0.583 CB 1.429 14 residues pruned to eliminate duplicates Z: 16 11.539 1.807 0.341 0.667 0.733 0.400 O 1.437 15 residues pruned to eliminate duplicates Z: 14 11.870 1.915 0.201 0.776 0.769 0.462 CB 1.459 14 residues pruned to eliminate duplicates 6 1.342 1.371 0.181 0.255 0.600 0.000 CB 0.818 ? Z: 6 2.731 1.504 0.546 0.417 0.800 0.200 CB 0.717 6 1.694 1.373 0.118 0.146 0.800 0.000 CB 0.956 ? Z: 13 14.772 1.661 0.587 0.870 1.000 0.667 CB 1.181 13 residues pruned to eliminate duplicates Z: 12 13.407 1.752 0.656 0.839 0.818 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 10 12.814 1.784 0.517 0.695 1.000 0.556 CB 1.321 10 residues pruned to eliminate duplicates Z: 17 8.831 1.804 0.265 0.453 0.812 0.375 CB 1.250 17 residues pruned to eliminate duplicates Z: 12 11.480 1.810 0.587 0.526 0.818 0.364 N 1.436 12 residues pruned to eliminate duplicates Z: 10 13.991 1.799 0.552 0.691 1.000 0.667 CB 1.402 10 residues pruned to eliminate duplicates Z: 8 7.261 1.789 0.640 0.573 0.714 0.571 CB 1.220 8 residues pruned to eliminate duplicates Z: 11 10.964 1.832 0.412 0.767 0.900 0.800 CB 1.175 11 residues pruned to eliminate duplicates Z: 12 9.827 1.775 0.630 0.662 0.818 0.636 CB 1.076 12 residues pruned to eliminate duplicates Z: 11 8.467 1.790 0.546 0.686 0.700 0.500 CB 1.165 11 residues pruned to eliminate duplicates Z: 10 10.678 1.718 0.632 0.785 0.889 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 8 3.874 1.725 0.385 0.261 0.571 0.429 O 1.410 7 residues pruned to eliminate duplicates Z: 6 2.325 1.329 0.429 0.588 0.800 0.800 CB 0.629 6 residues pruned to eliminate duplicates Z: 9 5.725 1.437 0.222 0.577 1.000 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 4.993 1.570 0.023 0.635 1.000 0.833 CB 1.118 7 residues pruned to eliminate duplicates Z: 7 2.683 1.492 -0.026 0.658 1.000 0.833 CB 0.651 Z: 10 3.639 1.509 0.193 0.264 0.889 0.333 CB 0.992 Z: 8 5.178 1.464 0.602 0.572 1.000 0.571 CB 0.778 Z: 7 6.180 1.833 0.254 0.392 0.833 0.667 N 1.476 7 residues pruned to eliminate duplicates Z: 9 3.635 1.629 -0.082 0.324 0.875 0.625 CB 1.192 14 residues pruned to eliminate duplicates Z: 6 5.323 1.827 0.132 0.450 0.800 0.600 O 1.516 Z: 8 4.108 1.503 0.208 0.626 0.857 0.571 O 0.886 8 residues pruned to eliminate duplicates Z: 7 3.220 1.649 0.562 0.569 0.500 0.167 CB 0.955 5 residues pruned to eliminate duplicates Z: 11 8.856 1.773 0.370 0.550 0.800 0.400 CB 1.372 18 residues pruned to eliminate duplicates Z: 7 4.209 1.607 0.202 0.450 0.833 0.667 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 4.106 1.994 -0.059 0.386 1.000 0.600 CB 1.104 6 residues pruned to eliminate duplicates Z: 19 7.300 1.826 0.011 0.378 0.667 0.389 CB 1.592 7 residues pruned to eliminate duplicates Z: 8 3.695 1.537 0.669 0.311 0.571 0.286 O 1.174 8 residues pruned to eliminate duplicates Z: 18 7.560 1.821 0.185 0.312 0.824 0.412 CB 1.272 37 residues pruned to eliminate duplicates Z: 11 5.249 1.556 0.354 0.583 0.600 0.500 N 1.213 Z: 6 5.142 1.750 0.344 0.710 0.600 0.000 N 1.347 Z: 6 4.313 1.395 0.565 0.295 1.000 0.600 N 1.111 Z: 6 3.667 1.547 0.593 0.502 0.800 0.600 N 0.830 Z: 6 4.061 1.470 0.201 0.566 1.000 0.200 CB 0.965 Z: 7 4.193 1.478 0.407 0.659 0.833 0.667 CB 0.852 7 residues pruned to eliminate duplicates Z: 7 2.609 1.452 0.082 0.583 0.667 0.500 CB 0.940 7 residues pruned to eliminate duplicates Z: 8 3.035 1.476 0.591 0.341 0.571 0.286 CB 1.016 5 residues pruned to eliminate duplicates Z: 6 5.564 1.483 0.542 0.870 1.000 0.800 CB 0.795 9 residues pruned to eliminate duplicates 300 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 8 D: 12 E: 7 F: 9 G: 6 H: 6 I: 9 J: 8 K: 6 L: 7 M: 7 N: 13 O: 17 P: 12 Q: 6 R: 7 S: 6 T: 6 U: 6 V: 6 W: 18 X: 8 Y: 13 Z: 6 Z: 13 Z: 8 Z: 7 Z: 6 Z: 6 Z: 32 CC for partial structure against native data = 14.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.491, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.573, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.624, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.734 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 554 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.619 1.802 0.114 0.441 1.000 0.500 CB 1.239 B: 7 7.601 1.680 0.541 0.786 0.833 0.667 CB 1.118 C: 15 15.424 1.789 0.443 0.846 0.929 0.786 CB 1.278 D: 12 17.570 1.896 0.728 0.801 0.818 0.727 CB 1.519 E: 10 4.101 1.777 0.187 0.185 0.667 0.333 CB 1.419 F: 6 4.766 2.014 0.215 0.437 0.800 0.800 CB 1.162 G: 7 2.750 1.847 0.045 0.763 0.833 0.667 CB 0.553 H: 6 3.544 1.955 0.352 0.246 0.800 0.400 CB 1.004 6 residues pruned to eliminate duplicates I: 10 9.420 1.937 0.209 0.880 1.000 0.889 CB 0.972 J: 6 7.678 1.995 -0.157 0.725 1.000 1.000 CB 1.667 K: 6 2.041 1.905 0.206 0.497 0.600 0.200 CB 0.664 L: 6 8.923 2.311 0.533 0.482 0.800 0.600 CB 1.434 M: 10 3.978 1.829 0.356 0.140 0.556 0.333 CB 1.504 N: 8 4.360 1.951 0.359 0.236 0.714 0.286 CB 1.181 O: 7 7.126 1.733 0.311 0.598 0.833 0.500 N 1.399 P: 11 6.762 1.772 0.162 0.484 0.800 0.400 N 1.319 Q: 6 4.199 1.655 0.086 0.483 1.000 0.400 CB 1.063 R: 8 3.199 1.697 -0.043 0.222 0.857 0.571 CB 1.204 S: 11 8.993 1.714 0.607 0.394 0.800 0.400 N 1.444 T: 8 6.230 1.724 0.889 0.244 0.714 0.429 N 1.359 U: 6 5.005 1.709 0.314 0.529 0.600 0.600 O 1.614 V: 6 6.307 1.751 0.390 0.610 0.800 0.600 N 1.304 6 1.673 1.538 -0.194 0.488 0.600 0.600 O 1.018 ? W: 8 5.849 1.329 0.471 0.787 1.000 0.571 CB 0.879 X: 6 3.351 1.769 -0.152 0.570 0.800 0.600 CB 1.166 Y: 10 14.309 2.004 0.608 0.849 0.778 0.667 CB 1.411 10 residues pruned to eliminate duplicates Z: 10 4.521 1.762 0.256 0.240 0.667 0.444 CB 1.381 Z: 6 2.254 1.574 0.165 0.324 0.600 0.400 N 1.111 Z: 6 4.836 1.776 -0.027 0.609 1.000 0.200 CB 1.129 Z: 6 3.782 1.514 0.413 0.346 0.800 0.400 N 1.168 Z: 7 2.748 1.695 0.123 0.339 0.667 0.500 CB 1.054 Z: 6 3.054 1.691 0.672 0.399 0.400 0.000 CB 1.344 Z: 6 3.130 1.566 0.323 0.444 0.600 0.400 CB 1.193 Z: 7 4.257 2.079 0.002 0.796 1.000 0.833 CB 0.644 7 residues pruned to eliminate duplicates Z: 6 6.590 1.756 0.538 0.473 0.800 0.400 N 1.403 Z: 6 2.655 1.514 0.658 0.320 0.800 0.600 CB 0.721 Z: 10 6.214 1.693 0.568 0.293 0.778 0.444 CB 1.265 Z: 8 8.196 1.675 0.306 0.551 1.000 0.286 N 1.347 Z: 6 2.400 1.713 -0.192 0.197 0.800 0.600 O 1.391 Z: 6 3.467 2.170 0.016 0.499 0.600 0.600 CB 1.172 Z: 6 3.691 1.904 0.142 0.445 0.600 0.400 CB 1.338 Z: 28 9.782 1.726 0.227 0.337 0.852 0.407 CB 1.246 16 residues pruned to eliminate duplicates Z: 19 10.006 1.773 0.367 0.362 0.778 0.667 CB 1.451 6 residues pruned to eliminate duplicates Z: 8 6.547 1.661 0.369 0.586 0.714 0.286 CB 1.403 Z: 8 6.421 1.849 0.249 0.638 0.714 0.286 N 1.294 Z: 7 7.454 1.963 0.272 0.361 0.833 0.500 N 1.698 Z: 6 2.538 1.830 -0.117 0.295 0.600 0.600 O 1.473 Z: 6 2.320 1.759 0.413 0.303 0.400 0.400 N 1.299 Z: 18 5.759 1.566 0.495 0.267 0.588 0.294 CB 1.322 18 residues pruned to eliminate duplicates Z: 8 6.447 1.842 0.022 0.494 0.857 0.429 CB 1.520 Z: 7 6.184 1.850 0.238 0.627 0.833 0.500 CB 1.174 6 residues pruned to eliminate duplicates Z: 9 7.957 1.913 0.262 0.309 1.000 0.500 CB 1.440 9 residues pruned to eliminate duplicates Z: 9 7.045 1.634 0.438 0.516 0.750 0.500 CB 1.391 Z: 7 5.254 1.605 0.755 0.247 0.667 0.500 CA 1.528 Z: 11 7.883 1.937 0.327 0.693 0.900 0.700 CB 0.903 7 residues pruned to eliminate duplicates Z: 11 4.711 1.616 0.323 0.335 0.700 0.400 CB 1.192 Z: 9 4.474 1.916 -0.026 0.504 0.750 0.500 CB 1.125 8 residues pruned to eliminate duplicates Z: 8 6.208 1.800 0.153 0.626 0.857 0.571 CB 1.171 7 residues pruned to eliminate duplicates Z: 6 2.487 1.743 0.012 0.427 0.600 0.400 CB 1.134 Z: 6 10.552 1.641 1.340 0.785 0.800 0.600 CB 1.195 Z: 7 2.630 1.862 -0.205 0.460 0.667 0.500 CB 1.134 Z: 15 3.746 1.468 0.311 0.195 0.643 0.500 CB 1.165 6 residues pruned to eliminate duplicates Z: 6 4.724 1.571 0.391 0.253 1.000 0.600 O 1.284 Z: 7 9.833 1.743 0.516 0.533 1.000 0.500 N 1.471 6 residues pruned to eliminate duplicates Z: 6 3.067 1.787 0.535 0.243 0.600 0.200 CB 1.121 Z: 15 15.193 1.808 0.569 0.849 0.857 0.857 CB 1.238 15 residues pruned to eliminate duplicates Z: 8 4.313 1.686 0.698 0.391 0.571 0.429 CB 1.118 Z: 8 3.372 1.508 0.486 0.240 0.571 0.286 O 1.344 7 residues pruned to eliminate duplicates Z: 6 6.975 1.640 0.126 0.746 1.000 0.600 CB 1.357 Z: 28 8.705 1.804 0.344 0.421 0.630 0.370 CB 1.191 11 residues pruned to eliminate duplicates Z: 7 6.769 1.575 0.154 0.649 1.000 0.667 CB 1.324 6 residues pruned to eliminate duplicates Z: 6 10.038 1.741 0.434 0.775 1.000 1.000 CB 1.410 6 residues pruned to eliminate duplicates Z: 8 7.393 1.957 0.462 0.574 0.857 0.857 CB 1.061 8 residues pruned to eliminate duplicates Z: 11 5.837 1.688 0.460 0.279 0.700 0.400 N 1.374 Z: 8 5.116 1.617 0.029 0.526 0.857 0.571 CB 1.322 Z: 6 2.479 1.947 -0.010 0.374 0.600 0.400 CB 1.097 6 residues pruned to eliminate duplicates Z: 19 11.810 1.902 0.277 0.421 0.778 0.389 N 1.599 11 residues pruned to eliminate duplicates Z: 7 6.704 1.339 0.927 0.823 0.833 0.667 O 0.962 Z: 6 2.639 1.467 0.389 0.473 1.000 0.600 CB 0.596 Z: 8 6.115 1.940 0.130 0.722 0.857 0.714 CB 1.007 Z: 7 4.729 1.481 0.527 0.345 0.833 0.500 N 1.212 Z: 9 4.023 1.711 0.749 0.269 0.500 0.125 CB 1.236 Z: 8 5.785 1.453 0.668 0.329 0.857 0.571 O 1.270 Z: 13 5.974 1.865 0.315 0.259 0.750 0.417 CB 1.235 14 residues pruned to eliminate duplicates 6 1.922 1.291 0.597 0.101 0.600 0.200 N 1.156 ? Z: 6 3.483 1.695 0.267 0.445 0.800 0.800 CB 0.960 Z: 7 4.116 1.576 0.075 0.200 1.000 0.833 CB 1.417 Z: 6 2.802 1.587 0.260 0.252 0.600 0.600 CB 1.388 Z: 6 2.743 1.720 0.140 0.271 0.800 0.400 N 1.014 6 residues pruned to eliminate duplicates Z: 6 7.459 1.538 0.373 0.723 1.000 1.000 N 1.292 Z: 8 2.885 1.423 0.105 0.441 0.714 0.286 CB 1.032 Z: 8 2.307 1.403 0.616 0.213 0.429 0.429 O 1.258 Z: 7 2.295 1.507 0.229 0.135 0.667 0.667 N 1.195 7 residues pruned to eliminate duplicates Z: 7 2.671 1.479 0.163 0.442 0.833 0.667 CB 0.807 Z: 12 11.074 1.879 0.413 0.759 0.909 0.727 CB 1.099 20 residues pruned to eliminate duplicates Z: 9 6.631 1.702 0.312 0.379 0.875 0.500 O 1.365 9 residues pruned to eliminate duplicates Z: 7 2.233 1.451 0.005 0.412 0.833 0.500 CB 0.822 Z: 7 5.908 1.577 0.750 0.632 0.667 0.167 CB 1.158 Z: 18 9.201 1.760 0.405 0.527 0.706 0.706 CB 1.245 18 residues pruned to eliminate duplicates Z: 7 3.501 1.535 0.772 0.250 0.667 0.333 CB 1.051 Z: 15 3.959 1.521 0.199 0.301 0.643 0.571 CB 1.126 9 residues pruned to eliminate duplicates Z: 6 3.377 1.421 0.711 0.329 0.600 0.600 O 1.249 Z: 6 2.962 1.349 0.105 0.484 0.800 0.600 CB 1.129 Z: 9 4.138 1.740 0.405 0.414 0.500 0.250 N 1.309 Z: 8 6.997 1.924 0.155 0.607 0.857 0.571 CB 1.253 Z: 6 3.559 1.759 0.928 0.346 0.600 0.400 O 0.924 Z: 6 2.959 1.396 0.622 0.431 0.600 0.400 N 1.047 Z: 9 3.578 1.504 0.376 0.372 0.625 0.500 N 1.122 Z: 11 4.496 1.687 0.201 0.302 0.700 0.500 O 1.251 Z: 12 5.482 1.670 0.609 0.268 0.636 0.273 CB 1.258 11 residues pruned to eliminate duplicates Z: 8 3.102 1.467 0.069 0.240 0.857 0.429 N 1.180 Z: 7 3.799 1.919 0.529 0.340 0.500 0.167 CB 1.259 Z: 8 4.416 1.583 0.284 0.304 0.857 0.571 CB 1.192 Z: 6 4.521 1.415 0.823 0.666 0.600 0.400 O 1.120 Z: 6 4.236 1.861 0.035 0.333 0.800 0.400 CB 1.475 Z: 6 2.909 1.571 0.278 0.396 0.800 0.600 CB 0.904 4 residues pruned to eliminate duplicates Z: 7 5.266 1.381 0.717 0.627 0.833 0.833 CB 0.965 Z: 9 6.488 1.831 0.478 0.533 0.750 0.500 CB 1.095 Z: 6 3.323 1.524 0.078 0.411 0.800 0.600 O 1.241 Z: 14 2.287 1.337 0.579 0.146 0.538 0.462 CB 0.864 Z: 6 3.816 1.634 0.272 0.298 1.000 0.400 N 1.029 6 1.768 1.072 0.186 0.631 0.800 0.600 CA 0.687 ? Z: 7 3.348 1.376 0.214 0.312 0.833 0.500 CB 1.210 Z: 6 2.316 1.512 -0.241 0.406 0.800 0.600 CB 1.246 Z: 6 2.855 1.769 0.194 0.250 0.600 0.400 CB 1.343 Z: 8 6.854 1.718 0.166 0.551 0.857 0.714 CB 1.435 7 residues pruned to eliminate duplicates Z: 8 3.101 1.560 0.483 0.236 0.714 0.286 CB 0.964 Z: 6 2.071 1.576 0.434 0.279 0.400 0.200 CB 1.315 6 1.806 1.284 0.171 0.287 0.600 0.400 CB 1.137 ? Z: 8 2.795 1.269 0.242 0.356 0.714 0.429 CB 1.095 Z: 7 4.275 1.291 0.394 0.512 1.000 0.500 CB 0.957 Z: 6 2.438 1.158 0.333 0.349 1.000 0.600 N 0.832 Z: 9 5.008 1.479 0.475 0.206 1.000 0.625 O 1.149 Using tripeptides from previous cycle as seeds Z: 9 5.817 1.500 0.110 0.597 1.000 0.375 CB 1.125 Z: 9 5.449 1.298 0.561 0.506 0.875 0.625 O 1.081 Z: 6 4.734 1.521 1.080 0.378 0.800 0.000 O 0.953 Z: 7 4.742 1.507 0.614 0.663 0.667 0.167 O 1.026 4 residues pruned to eliminate duplicates Z: 6 5.811 1.392 0.664 0.756 1.000 0.400 CB 0.894 6 residues pruned to eliminate duplicates Z: 8 5.303 1.340 0.707 0.448 0.857 0.714 O 1.078 Z: 6 4.560 1.600 0.445 0.369 0.800 0.600 N 1.269 Z: 7 4.891 1.356 0.077 0.658 1.000 0.500 CB 1.181 6 1.790 1.249 0.264 0.217 0.800 0.200 O 0.884 ? Z: 7 2.952 1.682 0.284 0.580 0.500 0.167 CB 1.033 Z: 6 6.293 1.668 0.993 0.251 0.800 0.200 CB 1.408 7 residues pruned to eliminate duplicates Z: 7 2.363 1.520 0.208 0.486 0.833 0.333 CB 0.639 7 residues pruned to eliminate duplicates Z: 7 2.490 1.572 -0.050 0.502 0.667 0.500 CB 1.018 Z: 7 3.438 1.228 0.300 0.515 0.833 0.833 N 1.040 6 residues pruned to eliminate duplicates Z: 7 6.377 1.978 0.153 0.469 1.000 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 5.930 2.251 -0.030 0.540 1.000 0.600 CB 1.169 Z: 6 3.816 1.495 0.401 0.396 0.800 0.200 CB 1.137 Z: 6 6.864 2.072 0.448 0.213 0.800 0.400 N 1.795 6 residues pruned to eliminate duplicates Z: 7 3.170 1.686 0.260 0.112 0.667 0.167 N 1.492 Z: 11 8.052 1.498 0.453 0.679 0.900 0.600 O 1.103 11 residues pruned to eliminate duplicates Z: 7 8.732 1.953 0.024 0.537 1.000 0.500 N 1.719 7 residues pruned to eliminate duplicates Z: 11 5.431 1.906 0.100 0.390 0.600 0.400 N 1.535 11 residues pruned to eliminate duplicates Z: 10 8.271 1.936 -0.029 0.552 0.889 0.556 CB 1.569 10 residues pruned to eliminate duplicates Z: 10 9.200 1.929 0.008 0.557 0.889 0.444 N 1.679 10 residues pruned to eliminate duplicates Z: 10 6.480 1.818 0.235 0.476 0.667 0.444 N 1.479 10 residues pruned to eliminate duplicates Z: 8 9.519 1.924 0.404 0.643 0.714 0.571 N 1.631 8 residues pruned to eliminate duplicates Z: 6 5.505 1.864 0.616 0.414 0.600 0.600 N 1.491 Z: 6 6.588 1.594 0.526 0.817 1.000 1.000 CB 0.920 6 residues pruned to eliminate duplicates 7 1.244 1.273 0.318 0.252 0.667 0.167 CB 0.603 ? Z: 6 3.054 1.415 0.521 0.283 0.800 0.200 N 1.013 6 1.823 1.424 0.092 0.213 0.800 0.800 CB 0.919 ? Z: 6 2.446 1.514 0.067 0.347 0.800 0.600 O 0.999 Z: 7 3.268 1.419 0.614 0.490 0.500 0.167 O 1.176 Z: 6 2.717 1.809 -0.157 0.532 0.600 0.400 CB 1.288 Z: 12 15.063 1.951 0.271 0.805 1.000 0.818 CB 1.404 12 residues pruned to eliminate duplicates Z: 11 8.537 1.967 0.293 0.447 0.700 0.500 CB 1.601 11 residues pruned to eliminate duplicates Z: 11 8.398 1.982 0.218 0.551 0.700 0.500 CB 1.495 11 residues pruned to eliminate duplicates Z: 10 12.336 2.031 0.511 0.664 0.778 0.667 CB 1.480 10 residues pruned to eliminate duplicates Z: 11 13.730 1.948 0.291 0.701 0.900 0.800 O 1.597 11 residues pruned to eliminate duplicates Z: 10 16.532 2.077 0.526 0.742 0.889 0.667 CB 1.575 10 residues pruned to eliminate duplicates Z: 7 4.938 1.830 0.001 0.789 0.667 0.667 CB 1.280 7 residues pruned to eliminate duplicates Z: 14 13.823 1.925 0.219 0.733 1.000 0.615 CB 1.325 14 residues pruned to eliminate duplicates Z: 15 14.324 1.786 0.298 0.840 1.000 0.786 CB 1.232 15 residues pruned to eliminate duplicates Z: 17 7.737 1.643 0.539 0.427 0.750 0.562 CB 1.100 13 residues pruned to eliminate duplicates Z: 12 11.854 1.893 0.565 0.744 0.727 0.636 O 1.334 12 residues pruned to eliminate duplicates Z: 11 12.615 2.056 0.477 0.665 0.800 0.400 CB 1.410 Z: 12 15.710 1.942 0.745 0.800 0.909 0.727 CB 1.183 24 residues pruned to eliminate duplicates Z: 12 16.975 1.927 0.681 0.884 0.909 0.909 CB 1.256 10 residues pruned to eliminate duplicates Z: 10 21.130 2.100 0.774 0.820 1.000 0.778 CB 1.432 12 residues pruned to eliminate duplicates Z: 14 16.640 1.872 0.661 0.695 0.846 0.846 CB 1.468 14 residues pruned to eliminate duplicates Z: 11 14.658 2.054 0.745 0.741 0.800 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 12 18.625 1.995 0.713 0.709 0.909 0.727 CB 1.495 10 residues pruned to eliminate duplicates Z: 10 20.117 2.008 0.700 0.821 0.889 0.778 O 1.673 10 residues pruned to eliminate duplicates Z: 11 14.862 1.947 0.727 0.744 0.700 0.700 CB 1.605 11 residues pruned to eliminate duplicates Z: 13 13.040 1.912 0.704 0.679 0.750 0.750 CB 1.307 10 residues pruned to eliminate duplicates Z: 6 6.401 1.668 0.174 0.770 1.000 0.200 CB 1.151 Z: 10 3.957 1.683 0.398 0.322 0.556 0.000 CB 1.227 10 residues pruned to eliminate duplicates Z: 7 10.263 1.976 0.341 0.589 0.833 0.500 N 1.742 6 residues pruned to eliminate duplicates Z: 7 6.963 1.802 0.267 0.384 1.000 0.500 O 1.409 7 residues pruned to eliminate duplicates Z: 8 2.793 1.841 -0.014 0.229 1.000 0.714 CB 0.798 6 residues pruned to eliminate duplicates Z: 8 5.067 1.547 0.188 0.856 1.000 0.714 CB 0.769 Z: 7 3.711 1.566 0.277 0.830 1.000 0.667 CB 0.570 7 residues pruned to eliminate duplicates Z: 8 8.314 1.640 0.421 0.739 1.000 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 7 5.947 1.630 0.278 0.853 1.000 0.667 CB 0.861 7 residues pruned to eliminate duplicates Z: 6 6.416 1.885 0.178 0.517 1.000 0.200 CB 1.270 7 residues pruned to eliminate duplicates Z: 7 8.295 1.560 0.651 0.651 1.000 0.667 CB 1.143 Z: 9 7.290 1.651 0.280 0.664 0.875 0.375 O 1.197 9 residues pruned to eliminate duplicates Z: 12 6.703 1.661 0.527 0.405 0.727 0.273 N 1.211 11 residues pruned to eliminate duplicates Z: 10 10.445 1.765 0.392 0.501 1.000 0.333 CB 1.415 16 residues pruned to eliminate duplicates Z: 21 8.383 1.801 0.215 0.325 0.750 0.200 CB 1.385 40 residues pruned to eliminate duplicates Z: 6 3.668 1.654 0.298 0.378 0.800 0.600 N 1.087 6 residues pruned to eliminate duplicates Z: 13 6.272 1.789 0.237 0.346 0.833 0.500 CB 1.159 13 residues pruned to eliminate duplicates Z: 13 4.925 1.845 0.332 0.274 0.667 0.333 CB 1.122 13 residues pruned to eliminate duplicates Z: 18 10.177 1.721 0.404 0.322 0.941 0.294 CB 1.319 18 residues pruned to eliminate duplicates Z: 6 6.159 1.751 0.156 0.399 1.000 0.200 CB 1.515 6 residues pruned to eliminate duplicates Z: 13 4.671 1.802 -0.191 0.318 0.750 0.333 CB 1.508 13 residues pruned to eliminate duplicates Z: 6 3.854 1.717 0.037 0.323 0.800 0.400 CB 1.472 6 residues pruned to eliminate duplicates Z: 6 6.987 1.806 0.175 0.683 0.800 0.200 CB 1.557 6 residues pruned to eliminate duplicates Z: 8 3.959 1.646 0.153 0.368 0.714 0.286 CB 1.271 8 residues pruned to eliminate duplicates Z: 11 5.164 1.572 0.362 0.338 0.800 0.700 N 1.138 276 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 6 D: 8 E: 9 F: 7 G: 7 H: 12 I: 7 J: 7 K: 8 L: 8 M: 6 N: 11 O: 11 P: 7 Q: 6 R: 6 S: 9 T: 7 U: 9 V: 9 W: 7 X: 6 Y: 19 Z: 16 Z: 8 Z: 29 Z: 7 Z: 7 CC for partial structure against native data = 13.78 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.597, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.639, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.636, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2026 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 547 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.133 2.010 0.278 0.855 1.000 0.800 CB 1.302 B: 7 3.120 1.688 0.045 0.314 0.667 0.500 CB 1.332 C: 6 7.243 2.091 0.109 0.536 1.000 0.400 CB 1.348 D: 12 21.781 2.163 0.643 0.880 1.000 0.818 CB 1.339 E: 7 6.498 1.601 0.276 0.539 1.000 0.333 C 1.250 F: 13 19.595 2.024 0.610 0.748 0.917 0.833 CB 1.517 13 residues pruned to eliminate duplicates G: 9 15.511 2.198 0.364 0.764 0.875 0.750 CB 1.654 9 residues pruned to eliminate duplicates H: 6 2.535 1.892 0.698 0.315 0.400 0.200 CB 1.083 I: 12 12.143 1.858 0.610 0.681 0.818 0.636 CB 1.267 7 residues pruned to eliminate duplicates J: 6 3.316 2.107 -0.372 0.645 0.800 0.800 CB 1.223 K: 9 8.962 2.143 0.238 0.405 0.875 0.500 CB 1.507 9 residues pruned to eliminate duplicates L: 11 7.392 1.842 0.446 0.601 0.800 0.600 CB 0.996 11 residues pruned to eliminate duplicates M: 9 4.882 1.702 -0.066 0.441 0.875 0.750 CB 1.319 N: 14 12.574 1.983 0.470 0.708 0.846 0.846 CB 1.170 14 residues pruned to eliminate duplicates O: 6 5.893 1.726 0.754 0.326 0.800 0.600 O 1.316 P: 10 19.538 2.044 0.513 0.705 1.000 0.778 CB 1.748 10 residues pruned to eliminate duplicates Q: 6 3.127 1.702 0.353 0.370 0.800 0.400 CB 0.873 R: 8 5.030 1.709 0.218 0.358 0.714 0.429 CB 1.491 S: 12 8.261 1.663 0.668 0.318 0.818 0.545 N 1.341 T: 15 7.111 1.639 0.141 0.366 0.929 0.571 CB 1.263 11 residues pruned to eliminate duplicates U: 7 6.473 1.889 0.231 0.337 0.833 0.667 CB 1.628 7 1.984 1.703 0.181 0.246 0.667 0.167 CB 0.809 ? V: 6 11.414 2.297 0.442 0.758 0.800 0.400 CB 1.531 W: 7 3.249 1.655 0.338 0.231 0.667 0.333 CB 1.228 X: 10 4.436 1.663 0.121 0.311 0.889 0.333 CB 1.099 Y: 6 5.602 1.755 0.273 0.416 0.800 0.400 O 1.530 Z: 9 5.884 1.688 0.265 0.480 0.875 0.500 CB 1.136 Z: 6 3.783 1.667 0.103 0.585 0.600 0.600 CB 1.413 Z: 6 5.729 2.313 0.293 0.603 0.600 0.600 CB 1.294 6 residues pruned to eliminate duplicates Z: 6 3.179 1.744 0.263 0.442 0.600 0.400 CB 1.142 Z: 11 5.041 1.466 0.674 0.475 0.700 0.500 CB 0.952 Z: 11 3.654 1.650 0.163 0.268 0.600 0.400 CB 1.305 Z: 9 3.623 1.717 0.042 0.341 0.750 0.625 CB 1.135 Z: 8 3.456 1.529 0.098 0.480 0.571 0.571 O 1.389 Z: 6 4.716 1.579 0.185 0.473 1.000 0.600 O 1.159 Z: 14 7.946 1.738 0.211 0.285 0.923 0.385 N 1.445 6 1.538 1.727 -0.122 0.100 0.600 0.200 N 1.259 ? Z: 10 6.604 1.934 -0.025 0.294 0.889 0.667 CB 1.654 Z: 6 2.911 1.578 0.301 0.100 1.000 0.400 N 1.056 7 1.290 1.651 -0.391 0.247 0.667 0.333 O 1.052 ? Z: 9 4.339 1.951 0.535 0.427 0.500 0.250 N 1.105 7 residues pruned to eliminate duplicates Z: 10 4.745 2.107 0.290 0.482 0.667 0.556 CB 0.889 Z: 6 2.436 1.751 -0.379 0.666 0.800 0.600 CB 1.073 Z: 6 2.596 1.364 0.540 0.552 0.600 0.600 CB 0.876 Z: 11 4.252 1.478 0.229 0.290 0.800 0.300 CB 1.172 Z: 9 9.803 2.042 0.521 0.604 0.750 0.625 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 2.753 1.792 0.178 0.258 0.600 0.600 CB 1.283 Z: 12 5.375 1.555 0.519 0.255 0.727 0.364 CB 1.250 Z: 6 2.184 1.308 0.408 0.415 0.800 0.600 N 0.725 Z: 8 4.841 1.714 0.187 0.338 0.857 0.286 CB 1.253 8 residues pruned to eliminate duplicates Z: 6 4.558 1.670 -0.184 0.644 1.000 0.600 CB 1.307 Z: 7 5.726 1.814 0.186 0.360 0.833 0.667 N 1.515 Z: 7 5.023 1.222 0.825 0.686 0.833 0.500 O 0.930 Z: 12 7.021 1.571 0.335 0.414 0.818 0.545 N 1.350 Z: 7 2.918 1.745 0.081 0.607 1.000 0.500 CB 0.570 Z: 6 4.940 1.566 0.204 0.606 0.800 0.600 N 1.323 Z: 8 6.392 1.411 0.852 0.639 0.714 0.571 N 1.136 Z: 6 4.281 1.690 -0.121 0.636 0.800 0.800 CB 1.419 Z: 6 5.652 1.660 0.515 0.354 0.800 0.600 N 1.471 6 residues pruned to eliminate duplicates Z: 6 2.592 1.823 -0.101 0.600 0.800 0.600 CB 0.804 Z: 10 2.980 1.397 0.561 0.248 0.667 0.333 CB 0.914 Z: 7 4.948 1.484 0.111 0.418 1.000 0.500 CB 1.335 Z: 8 6.012 1.740 0.250 0.600 0.857 0.571 CB 1.109 Z: 9 4.418 1.646 0.403 0.183 0.750 0.375 CB 1.320 Z: 6 2.839 1.348 0.051 0.413 1.000 0.400 N 0.981 Z: 9 5.665 1.660 0.488 0.250 0.750 0.625 O 1.442 Z: 12 15.832 2.069 0.885 0.686 0.727 0.455 CB 1.419 12 residues pruned to eliminate duplicates Z: 7 4.163 1.712 0.286 0.493 0.500 0.500 O 1.554 7 residues pruned to eliminate duplicates Z: 8 5.235 1.610 0.523 0.360 0.714 0.286 N 1.313 Z: 6 2.325 1.360 0.181 0.649 0.600 0.400 O 0.939 Z: 7 3.649 1.750 0.890 0.258 0.500 0.333 CB 1.188 Z: 11 2.938 1.509 0.308 0.116 0.600 0.400 N 1.273 Z: 6 4.570 1.534 0.164 0.401 1.000 0.800 CB 1.270 Z: 6 2.051 1.195 0.016 0.401 0.800 0.600 O 1.048 Z: 7 2.447 1.545 0.816 0.246 0.500 0.333 CB 0.955 Z: 7 2.901 1.489 0.348 0.376 0.833 0.500 CB 0.808 Z: 6 8.607 1.498 0.761 0.739 1.000 0.400 N 1.177 Z: 7 3.070 1.351 0.097 0.520 0.833 0.333 CB 0.995 Z: 6 6.028 1.662 0.213 0.649 1.000 0.800 CB 1.164 Z: 7 2.310 1.330 0.129 0.248 0.667 0.500 N 1.260 Z: 8 5.474 1.735 0.143 0.313 0.857 0.286 N 1.496 Z: 6 3.957 1.401 0.729 0.755 0.800 0.600 CB 0.728 Z: 16 7.083 1.718 0.074 0.433 0.733 0.333 CB 1.447 14 residues pruned to eliminate duplicates Z: 7 2.188 1.858 0.033 0.396 0.333 0.333 O 1.559 Z: 7 2.435 1.232 0.407 0.244 0.833 0.500 O 0.925 Z: 13 3.926 1.682 -0.072 0.312 0.833 0.500 CB 1.074 Z: 7 5.612 1.827 0.174 0.512 0.833 0.500 CB 1.266 Z: 11 3.793 1.567 0.096 0.323 0.800 0.600 CB 1.061 Z: 7 7.299 1.955 0.648 0.658 1.000 0.500 CB 0.799 Z: 7 7.763 1.687 0.661 0.342 0.833 0.333 C 1.612 Z: 10 2.907 1.843 0.040 0.257 0.778 0.444 CB 0.859 Z: 9 2.551 1.874 0.225 0.206 0.500 0.375 CB 1.113 Z: 7 3.566 1.632 0.216 0.302 0.833 0.500 N 1.098 7 residues pruned to eliminate duplicates Z: 7 5.150 1.725 0.201 0.475 0.833 0.667 CB 1.249 Z: 9 3.179 1.714 0.571 0.127 0.500 0.250 CB 1.332 Z: 7 4.869 1.708 -0.001 0.600 0.833 0.500 N 1.272 Z: 6 3.330 1.233 0.183 0.521 1.000 0.400 CB 0.999 Z: 13 5.120 1.924 0.129 0.460 0.667 0.500 CB 1.063 Z: 9 5.314 1.567 0.427 0.378 0.875 0.250 N 1.094 6 1.567 1.477 -0.009 0.310 0.600 0.400 O 0.985 ? Z: 9 2.460 1.312 0.441 0.215 0.625 0.500 CB 1.030 6 1.727 1.250 0.037 0.633 0.600 0.600 O 0.876 ? Z: 8 4.801 1.464 0.573 0.336 0.857 0.429 N 1.100 Z: 10 5.475 1.540 0.162 0.389 0.889 0.556 N 1.291 Z: 10 4.324 1.554 0.000 0.548 0.778 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 11 3.220 1.295 0.406 0.410 0.700 0.400 O 0.878 Z: 8 3.688 1.490 0.135 0.390 0.714 0.714 CB 1.297 Z: 6 5.733 1.485 0.524 0.483 1.000 0.400 CB 1.152 Z: 6 4.863 1.304 0.374 0.633 1.000 0.600 N 1.071 Z: 6 2.580 1.508 0.694 0.746 0.800 0.800 O 0.453 Z: 6 2.654 1.524 0.415 0.741 1.000 0.600 O 0.443 Using tripeptides from previous cycle as seeds Z: 7 3.758 1.855 0.159 0.182 0.833 0.333 CB 1.255 Z: 7 8.559 1.684 0.437 0.519 1.000 0.667 CB 1.417 8 residues pruned to eliminate duplicates 6 1.609 1.254 0.352 0.237 0.600 0.400 O 0.961 ? Z: 8 9.792 1.495 1.108 0.808 0.857 0.429 N 1.047 Z: 8 3.608 1.563 0.577 0.530 0.714 0.429 CB 0.752 8 residues pruned to eliminate duplicates 9 1.958 1.770 0.906 0.067 0.375 0.125 CB 0.966 ? Z: 7 5.623 1.663 0.491 0.406 0.833 0.333 CB 1.226 Z: 7 3.654 1.601 0.229 0.328 0.833 0.500 O 1.099 Z: 7 3.401 1.429 0.620 0.267 0.667 0.167 N 1.172 7 residues pruned to eliminate duplicates Z: 8 2.784 1.507 0.481 0.123 0.571 0.143 O 1.324 7 1.008 1.204 0.370 0.185 0.500 0.167 CB 0.728 ? Z: 7 3.774 1.196 0.764 0.545 0.667 0.500 O 1.049 Z: 9 4.144 1.107 0.634 0.564 0.875 0.500 O 0.870 7 residues pruned to eliminate duplicates Z: 10 4.498 1.547 0.313 0.391 0.667 0.333 CB 1.243 7 residues pruned to eliminate duplicates 6 0.845 1.364 0.162 0.299 0.600 0.400 O 0.497 ? Z: 10 5.395 1.586 0.402 0.457 0.889 0.444 CB 0.951 Z: 6 3.052 1.522 0.789 0.368 0.600 0.600 O 0.962 13 residues pruned to eliminate duplicates Z: 6 5.629 1.616 0.542 0.462 0.800 0.600 CB 1.312 Z: 8 3.750 1.683 -0.013 0.444 0.714 0.286 CB 1.266 7 residues pruned to eliminate duplicates Z: 9 4.908 1.556 -0.054 0.572 1.000 0.500 CB 1.099 7 residues pruned to eliminate duplicates Z: 6 5.320 1.637 0.166 0.589 1.000 0.400 N 1.145 8 residues pruned to eliminate duplicates Z: 7 4.175 1.311 0.586 0.443 1.000 0.167 N 0.869 4 residues pruned to eliminate duplicates Z: 7 8.844 1.672 0.681 0.742 1.000 0.667 O 1.034 Z: 7 7.405 1.652 0.654 0.777 0.833 0.667 O 1.040 7 residues pruned to eliminate duplicates Z: 8 8.832 1.530 0.548 0.826 1.000 0.571 O 1.063 13 residues pruned to eliminate duplicates Z: 7 4.875 1.665 0.513 0.362 0.667 0.167 CB 1.374 7 residues pruned to eliminate duplicates Z: 6 5.175 1.802 0.938 0.338 0.800 0.200 CB 0.989 6 residues pruned to eliminate duplicates Z: 7 4.076 1.697 0.393 0.249 0.667 0.500 N 1.410 Z: 11 11.940 1.928 0.406 0.728 0.900 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 7 7.931 1.999 0.678 0.420 0.667 0.500 N 1.573 7 residues pruned to eliminate duplicates Z: 12 14.943 1.994 0.964 0.441 0.818 0.364 CB 1.494 8 residues pruned to eliminate duplicates Z: 16 9.938 1.888 0.349 0.626 0.733 0.467 CB 1.220 16 residues pruned to eliminate duplicates Z: 7 12.521 2.188 0.485 0.736 0.833 0.833 CB 1.527 10 residues pruned to eliminate duplicates Z: 15 16.528 1.870 0.533 0.808 0.929 0.571 CB 1.269 14 residues pruned to eliminate duplicates Z: 11 11.368 1.992 0.238 0.809 0.800 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 11 8.049 1.948 0.454 0.357 0.700 0.400 CB 1.498 11 residues pruned to eliminate duplicates Z: 14 5.815 1.837 0.231 0.384 0.769 0.462 CB 1.049 11 residues pruned to eliminate duplicates Z: 10 5.417 1.432 0.481 0.868 1.000 0.667 CB 0.622 9 residues pruned to eliminate duplicates Z: 6 3.555 1.608 0.848 0.481 0.600 0.600 CB 0.909 Z: 15 20.577 1.927 0.652 0.858 0.929 0.714 CB 1.371 26 residues pruned to eliminate duplicates Z: 14 19.915 1.917 0.619 0.840 0.923 0.846 CB 1.439 15 residues pruned to eliminate duplicates Z: 13 27.139 2.063 0.703 0.941 1.000 1.000 CB 1.548 20 residues pruned to eliminate duplicates Z: 11 20.426 2.281 0.318 0.887 1.000 0.900 CB 1.549 11 residues pruned to eliminate duplicates Z: 14 16.834 2.188 0.286 0.700 0.923 0.692 CB 1.498 14 residues pruned to eliminate duplicates Z: 10 17.787 2.369 0.443 0.766 0.778 0.667 CB 1.760 10 residues pruned to eliminate duplicates Z: 15 17.277 2.067 0.612 0.540 0.857 0.643 CB 1.554 15 residues pruned to eliminate duplicates Z: 13 21.110 2.203 0.449 0.706 0.917 0.750 O 1.726 13 residues pruned to eliminate duplicates Z: 11 15.597 2.215 0.322 0.572 0.900 0.600 CB 1.746 11 residues pruned to eliminate duplicates Z: 14 16.238 1.996 0.873 0.514 0.846 0.462 CB 1.404 14 residues pruned to eliminate duplicates Z: 13 17.436 2.141 0.353 0.721 0.833 0.833 CB 1.707 13 residues pruned to eliminate duplicates Z: 19 14.273 1.967 0.335 0.548 0.833 0.611 CB 1.466 19 residues pruned to eliminate duplicates Z: 16 18.047 1.968 0.569 0.665 0.867 0.600 CB 1.494 16 residues pruned to eliminate duplicates Z: 14 18.052 2.135 0.575 0.629 0.769 0.769 CB 1.714 14 residues pruned to eliminate duplicates Z: 8 5.818 1.540 0.400 0.400 0.857 0.143 N 1.321 Z: 7 5.421 1.522 0.468 0.878 1.000 1.000 CB 0.719 8 residues pruned to eliminate duplicates Z: 6 2.927 1.658 0.251 0.380 0.600 0.200 CB 1.195 Z: 6 7.192 1.915 0.041 0.631 1.000 0.600 CB 1.427 12 residues pruned to eliminate duplicates Z: 6 2.854 1.743 -0.064 0.395 1.000 0.400 CB 0.874 Z: 8 7.473 1.757 0.204 0.504 1.000 0.429 CB 1.330 6 residues pruned to eliminate duplicates Z: 8 5.107 1.440 0.396 0.502 0.857 0.286 CB 1.118 5 residues pruned to eliminate duplicates Z: 6 3.910 1.269 0.606 0.273 1.000 0.600 CA 1.109 8 1.945 1.415 -0.078 0.202 0.714 0.571 N 1.124 ? 6 1.972 1.502 0.378 0.217 0.600 0.200 CB 0.990 ? 239 residues left after pruning, divided into chains as follows: A: 6 B: 16 C: 9 D: 7 E: 9 F: 6 G: 8 H: 8 I: 6 J: 6 K: 12 L: 6 M: 8 N: 6 O: 8 P: 7 Q: 9 R: 6 S: 8 T: 9 U: 17 V: 13 W: 7 X: 11 Y: 15 Z: 8 Z: 8 CC for partial structure against native data = 12.50 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.544, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.621, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.655, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.645, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.636, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.731 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 532 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 4.335 1.881 0.260 0.228 0.583 0.333 CB 1.243 B: 9 6.736 2.121 0.077 0.767 0.875 0.875 CB 0.940 C: 10 4.086 1.636 0.005 0.368 0.667 0.333 N 1.431 D: 13 4.991 1.829 0.147 0.217 0.667 0.333 CB 1.438 E: 11 15.232 2.032 0.452 0.657 1.000 0.600 CB 1.411 9 residues pruned to eliminate duplicates F: 6 3.734 1.807 -0.154 0.418 0.800 0.400 CB 1.488 G: 13 19.130 2.078 0.638 0.777 1.000 0.750 CB 1.270 H: 8 4.586 1.900 0.931 0.210 0.571 0.286 CB 1.164 I: 6 3.675 1.978 0.024 0.360 0.600 0.400 CB 1.573 J: 13 10.536 1.995 0.285 0.594 0.750 0.500 O 1.447 K: 7 4.881 1.397 0.392 0.728 0.833 0.667 O 1.002 L: 7 6.555 1.771 0.115 0.361 1.000 0.500 O 1.574 M: 10 15.650 2.225 0.487 0.799 0.778 0.556 CB 1.560 10 residues pruned to eliminate duplicates N: 7 3.233 1.651 0.152 0.381 0.667 0.500 N 1.182 O: 6 2.114 1.673 0.362 0.100 0.600 0.600 N 1.152 P: 6 4.247 1.566 0.277 0.769 0.800 0.400 CB 0.935 Q: 13 14.839 2.035 0.541 0.757 0.917 0.833 CB 1.185 R: 14 17.680 1.950 0.737 0.839 0.846 0.769 CB 1.277 14 residues pruned to eliminate duplicates S: 11 5.430 1.697 0.070 0.446 0.800 0.400 CB 1.249 T: 7 4.440 1.942 0.309 0.664 0.667 0.500 CB 0.919 7 residues pruned to eliminate duplicates U: 6 5.025 1.873 0.545 0.405 0.600 0.400 CB 1.429 V: 7 3.093 1.633 0.241 0.401 0.833 0.500 CB 0.830 W: 9 6.843 1.836 0.770 0.251 0.750 0.250 CB 1.321 X: 17 5.002 1.726 0.236 0.192 0.625 0.312 CB 1.355 13 residues pruned to eliminate duplicates Y: 9 17.788 2.210 0.467 0.842 1.000 0.750 CB 1.445 Z: 14 12.177 1.883 0.530 0.775 0.923 0.769 CB 0.997 13 residues pruned to eliminate duplicates Z: 7 11.002 2.204 0.162 0.860 1.000 1.000 CB 1.289 Z: 13 5.909 1.789 0.153 0.132 0.917 0.500 CB 1.427 17 residues pruned to eliminate duplicates Z: 7 5.483 1.658 0.429 0.499 0.833 0.500 O 1.134 Z: 8 4.458 1.739 0.013 0.555 0.714 0.714 CB 1.270 Z: 13 16.912 1.951 0.721 0.841 0.917 0.833 CB 1.182 11 residues pruned to eliminate duplicates Z: 8 6.186 1.662 0.293 0.424 0.857 0.429 O 1.374 Z: 6 3.930 1.727 0.010 0.433 0.800 0.400 O 1.350 Z: 6 5.645 1.732 0.291 0.583 0.800 0.800 CB 1.302 Z: 7 3.886 1.844 0.161 0.488 0.667 0.333 CB 1.125 Z: 10 4.112 1.695 0.582 0.205 0.556 0.222 N 1.305 Z: 11 8.168 1.798 0.137 0.488 0.900 0.600 CB 1.421 Z: 7 5.270 1.701 0.307 0.251 0.833 0.167 CB 1.545 Z: 15 4.918 1.754 0.763 0.272 0.571 0.429 N 0.963 Z: 7 3.815 1.716 0.083 0.740 1.000 0.667 CB 0.676 Z: 13 5.359 1.533 0.447 0.345 0.667 0.417 CB 1.239 7 residues pruned to eliminate duplicates Z: 8 2.470 1.661 -0.271 0.231 0.857 0.571 CB 1.230 Z: 6 4.891 1.843 0.261 0.355 0.800 0.600 CB 1.375 Z: 8 5.138 1.527 0.216 0.440 0.857 0.571 N 1.299 Z: 6 2.665 1.631 0.428 0.282 0.600 0.400 N 1.090 7 1.169 1.370 0.399 0.233 0.333 0.333 N 1.020 ? Z: 6 3.852 1.890 -0.233 0.572 0.800 0.400 CB 1.384 Z: 6 6.099 1.733 0.548 0.450 0.800 0.400 CB 1.339 Z: 13 3.713 1.540 0.325 0.264 0.750 0.583 CB 0.917 Z: 6 4.233 1.776 0.123 0.341 0.800 0.600 N 1.411 Z: 8 4.597 1.629 0.243 0.541 1.000 0.857 CB 0.824 Z: 14 7.020 1.548 0.320 0.363 0.923 0.538 CB 1.196 Z: 7 6.792 1.706 -0.110 0.652 1.000 0.667 CB 1.585 Z: 10 5.284 1.434 0.349 0.596 0.778 0.667 CB 1.068 Z: 6 4.410 1.840 0.095 0.685 1.000 0.800 CB 0.826 Z: 9 8.091 1.618 0.195 0.673 1.000 0.500 CB 1.260 Z: 6 2.290 1.595 0.160 0.300 0.600 0.600 CB 1.153 Z: 10 3.220 1.517 0.342 0.343 0.778 0.333 CB 0.804 7 1.995 1.509 0.305 0.127 0.833 0.333 N 0.792 ? Z: 9 8.696 2.296 0.507 0.646 1.000 0.625 CB 0.775 Z: 8 8.739 1.634 0.827 0.604 0.857 0.571 CB 1.169 6 1.735 1.286 0.444 0.306 0.800 0.600 CB 0.648 ? Z: 9 4.660 1.322 0.264 0.595 0.875 0.625 N 1.029 Z: 16 6.114 1.901 0.335 0.271 0.600 0.200 CB 1.344 Z: 14 14.916 2.124 0.318 0.677 0.846 0.692 CB 1.483 14 residues pruned to eliminate duplicates Z: 6 3.336 1.427 0.493 0.435 0.800 0.400 CB 0.936 Z: 11 8.436 1.739 0.171 0.468 0.900 0.300 N 1.505 6 1.650 1.501 -0.150 0.290 0.600 0.400 C 1.221 ? Z: 8 5.214 1.498 0.440 0.738 0.714 0.714 CB 1.033 Z: 6 6.518 1.760 0.400 0.298 1.000 0.600 N 1.483 Z: 7 5.154 1.706 0.405 0.308 0.833 0.667 N 1.304 5 residues pruned to eliminate duplicates Z: 7 3.518 1.331 0.524 0.362 0.667 0.500 O 1.231 Z: 6 4.768 1.814 0.058 0.382 0.800 0.800 CB 1.575 7 1.737 1.529 0.441 0.222 0.500 0.333 CB 0.892 ? Z: 9 3.816 1.349 0.330 0.324 0.875 0.500 O 1.043 Z: 11 2.682 1.301 0.380 0.205 0.700 0.300 O 0.957 Z: 11 20.609 2.114 0.361 0.864 1.000 1.000 CB 1.660 7 residues pruned to eliminate duplicates Z: 11 2.856 1.374 0.149 0.320 0.700 0.500 CB 0.997 Z: 9 3.632 1.531 0.376 0.368 0.625 0.500 CB 1.124 Z: 6 3.417 1.571 0.154 0.441 0.800 0.600 CB 1.120 Z: 8 2.064 1.511 0.355 0.194 0.429 0.143 O 1.281 Z: 8 3.270 1.598 0.112 0.204 0.857 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 2.149 1.378 0.242 0.228 0.625 0.375 N 0.976 Z: 6 4.609 1.328 0.801 0.569 1.000 0.600 CB 0.806 Z: 13 7.156 1.578 0.525 0.391 0.833 0.417 CB 1.157 13 residues pruned to eliminate duplicates Z: 6 5.216 1.585 0.064 0.767 0.800 0.600 O 1.364 Z: 6 7.403 1.719 0.254 0.817 1.000 0.600 CB 1.167 6 residues pruned to eliminate duplicates 6 1.519 1.098 0.111 0.369 0.800 0.600 N 0.801 ? Z: 6 3.289 1.270 0.201 0.635 0.800 0.600 CB 1.062 Z: 12 4.634 1.579 0.357 0.321 0.636 0.545 CB 1.248 Z: 7 2.825 1.532 0.062 0.308 0.833 0.500 O 1.052 Z: 15 5.181 1.716 0.348 0.312 0.643 0.429 CB 1.147 Z: 8 6.571 1.870 0.563 0.139 0.857 0.429 O 1.551 Z: 10 3.815 1.478 0.462 0.289 0.667 0.444 CB 1.119 Z: 11 3.988 1.561 0.359 0.177 0.600 0.400 O 1.462 10 residues pruned to eliminate duplicates Z: 7 4.914 1.534 0.307 0.426 0.833 0.667 CB 1.297 Z: 7 3.143 1.390 0.334 0.806 0.667 0.667 O 0.795 7 residues pruned to eliminate duplicates Z: 6 2.333 1.353 0.482 0.472 0.600 0.600 CB 0.892 8 1.492 1.655 0.344 0.223 0.429 0.429 O 0.818 ? Z: 7 3.743 1.700 0.594 0.239 0.667 0.500 CB 1.144 7 1.901 1.285 0.705 0.230 0.667 0.333 O 0.728 ? Z: 6 6.215 1.427 0.298 0.746 1.000 0.400 N 1.205 Using tripeptides from previous cycle as seeds Z: 6 6.018 1.904 0.700 0.232 0.800 0.000 N 1.420 Z: 6 4.625 1.406 0.404 0.518 1.000 0.600 CB 1.030 Z: 7 2.787 1.521 0.218 0.308 0.667 0.333 CB 1.140 Z: 6 4.048 1.712 -0.080 0.406 1.000 0.600 CB 1.268 Z: 7 4.084 1.368 0.026 0.457 1.000 0.667 CA 1.240 6 residues pruned to eliminate duplicates Z: 8 7.182 1.687 0.496 0.388 0.857 0.571 O 1.414 6 residues pruned to eliminate duplicates Z: 7 4.909 1.366 0.785 0.326 0.833 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 9 4.755 1.731 0.179 0.263 0.750 0.625 CB 1.438 9 residues pruned to eliminate duplicates Z: 7 4.013 1.844 0.127 0.276 0.667 0.500 CB 1.524 7 residues pruned to eliminate duplicates Z: 7 4.229 1.251 0.341 0.619 0.833 0.667 CB 1.104 Z: 6 6.648 1.595 0.249 0.547 1.000 0.600 O 1.424 Z: 6 2.944 1.274 0.305 0.310 1.000 0.800 CB 0.978 5 residues pruned to eliminate duplicates Z: 7 3.341 1.643 0.831 0.181 0.500 0.167 N 1.332 Z: 7 2.387 1.450 0.285 0.173 0.667 0.167 O 1.166 Z: 7 3.637 1.645 0.572 0.112 0.667 0.333 O 1.408 Z: 6 3.296 1.709 0.080 0.260 0.800 0.200 CB 1.314 Z: 8 4.206 1.867 0.667 0.310 0.429 0.143 CB 1.471 3 residues pruned to eliminate duplicates Z: 7 5.982 1.776 0.451 0.421 0.667 0.167 N 1.543 9 residues pruned to eliminate duplicates Z: 12 8.340 1.840 0.496 0.414 0.818 0.364 CB 1.222 16 residues pruned to eliminate duplicates Z: 6 2.098 1.163 0.288 0.299 0.800 0.200 O 0.980 Z: 7 7.898 1.860 0.065 0.787 0.833 0.833 O 1.518 6 residues pruned to eliminate duplicates Z: 7 7.223 1.639 0.647 0.715 0.833 0.667 N 1.079 7 residues pruned to eliminate duplicates Z: 10 4.377 1.665 0.353 0.480 0.556 0.556 CB 1.190 10 residues pruned to eliminate duplicates Z: 6 6.869 1.711 0.161 0.482 1.000 0.400 CB 1.574 Z: 8 6.069 1.739 0.385 0.384 0.857 0.429 CB 1.258 4 residues pruned to eliminate duplicates Z: 6 5.937 1.489 0.513 0.642 1.000 0.200 CB 1.032 Z: 7 5.955 1.434 0.736 0.570 0.833 0.667 N 1.095 Z: 6 3.926 1.682 0.060 0.353 1.000 0.800 CB 1.154 6 residues pruned to eliminate duplicates Z: 9 2.581 1.577 0.397 0.127 0.625 0.125 O 1.057 Z: 6 3.936 1.637 0.116 0.433 0.800 0.600 N 1.291 Z: 7 5.497 1.613 0.340 0.451 0.833 0.167 N 1.310 6 residues pruned to eliminate duplicates Z: 7 5.848 1.420 0.429 0.782 1.000 0.333 O 0.918 6 residues pruned to eliminate duplicates Z: 6 5.027 1.439 0.202 0.720 1.000 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 6 10.698 2.321 0.103 0.619 1.000 0.400 O 1.671 19 residues pruned to eliminate duplicates Z: 14 23.962 2.127 0.631 0.865 1.000 0.769 CB 1.404 13 residues pruned to eliminate duplicates Z: 12 19.293 2.126 0.737 0.705 0.909 0.636 CB 1.439 12 residues pruned to eliminate duplicates Z: 11 9.915 2.105 0.301 0.484 0.700 0.400 CB 1.662 11 residues pruned to eliminate duplicates Z: 12 18.653 2.164 0.457 0.601 0.909 0.636 CB 1.782 12 residues pruned to eliminate duplicates Z: 8 20.246 2.285 0.538 0.867 1.000 0.857 CB 1.593 8 residues pruned to eliminate duplicates Z: 15 15.490 2.121 0.477 0.669 0.786 0.714 CB 1.438 15 residues pruned to eliminate duplicates Z: 11 19.959 2.158 0.684 0.707 0.900 0.700 CB 1.599 11 residues pruned to eliminate duplicates Z: 14 17.192 2.149 0.665 0.710 0.692 0.462 CB 1.591 14 residues pruned to eliminate duplicates Z: 17 7.851 1.693 0.481 0.335 0.688 0.312 CB 1.363 11 residues pruned to eliminate duplicates Z: 16 18.403 1.910 0.931 0.747 0.867 0.600 CB 1.192 24 residues pruned to eliminate duplicates Z: 16 17.581 1.960 0.553 0.809 0.867 0.667 CB 1.315 16 residues pruned to eliminate duplicates Z: 14 21.866 2.079 0.603 0.895 0.923 0.846 CB 1.413 13 residues pruned to eliminate duplicates Z: 16 18.765 1.925 0.520 0.881 0.933 0.667 CB 1.285 16 residues pruned to eliminate duplicates Z: 11 14.658 2.040 0.558 0.616 0.900 0.500 CB 1.452 11 residues pruned to eliminate duplicates Z: 13 16.935 2.205 0.540 0.638 0.833 0.417 CB 1.519 40 residues pruned to eliminate duplicates Z: 14 20.797 2.050 0.685 0.753 0.923 0.692 CB 1.444 13 residues pruned to eliminate duplicates Z: 14 24.534 2.028 0.708 0.860 1.000 0.846 CB 1.444 14 residues pruned to eliminate duplicates Z: 14 23.786 2.057 0.864 0.815 0.846 0.769 CB 1.546 14 residues pruned to eliminate duplicates Z: 14 29.366 2.105 0.818 0.910 1.000 0.923 CB 1.510 14 residues pruned to eliminate duplicates Z: 14 25.829 2.070 0.732 0.834 1.000 0.923 CB 1.499 14 residues pruned to eliminate duplicates Z: 13 18.154 2.127 0.633 0.652 0.833 0.583 CB 1.571 13 residues pruned to eliminate duplicates Z: 15 18.553 2.089 0.675 0.621 0.714 0.643 CB 1.770 15 residues pruned to eliminate duplicates Z: 14 24.924 2.135 0.549 0.717 1.000 0.692 CB 1.719 14 residues pruned to eliminate duplicates Z: 13 23.236 2.126 0.546 0.776 0.917 0.667 CB 1.745 13 residues pruned to eliminate duplicates Z: 7 6.234 1.730 0.328 0.560 0.833 0.333 N 1.254 6 residues pruned to eliminate duplicates Z: 6 9.021 1.806 0.311 0.695 1.000 0.600 CB 1.427 7 residues pruned to eliminate duplicates Z: 6 9.430 1.712 0.438 0.814 1.000 1.000 CB 1.304 6 residues pruned to eliminate duplicates Z: 6 9.864 1.738 0.798 0.838 1.000 1.000 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 6.756 1.730 0.490 0.848 1.000 0.800 CB 0.869 6 residues pruned to eliminate duplicates Z: 6 4.625 1.802 0.390 0.490 1.000 0.600 CB 0.834 4 residues pruned to eliminate duplicates Z: 6 5.516 1.635 0.249 0.632 0.800 0.200 CB 1.334 6 residues pruned to eliminate duplicates Z: 9 8.314 1.508 0.505 0.628 0.875 0.625 O 1.312 Z: 6 8.640 1.773 0.363 0.576 1.000 0.600 O 1.487 8 residues pruned to eliminate duplicates Z: 6 5.545 1.723 0.319 0.599 0.800 0.400 O 1.241 6 residues pruned to eliminate duplicates Z: 6 6.430 1.709 0.141 0.764 1.000 0.400 O 1.167 7 residues pruned to eliminate duplicates Z: 7 6.025 1.575 0.249 0.656 0.833 0.667 O 1.297 7 residues pruned to eliminate duplicates Z: 8 3.010 1.672 0.822 0.326 0.429 0.000 CB 1.054 6 residues pruned to eliminate duplicates Z: 8 3.690 1.639 0.219 0.357 0.714 0.286 N 1.140 Z: 7 4.097 1.519 0.602 0.385 0.667 0.500 N 1.164 Z: 6 3.260 1.654 0.322 0.296 0.800 0.000 O 1.047 222 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 14 E: 7 F: 9 G: 6 H: 11 I: 6 J: 6 K: 6 L: 12 M: 14 N: 6 O: 8 P: 13 Q: 6 R: 6 S: 10 T: 6 U: 8 V: 13 W: 14 X: 6 Y: 7 Z: 8 CC for partial structure against native data = 12.77 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.619, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.639, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.633, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2063 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 6.230 2.031 0.001 0.494 0.800 0.600 CB 1.723 B: 13 20.717 2.058 0.504 0.870 1.000 0.917 CB 1.411 C: 11 16.647 2.265 0.666 0.802 0.800 0.700 CB 1.339 11 residues pruned to eliminate duplicates D: 7 9.459 1.860 0.663 0.399 1.000 0.333 CB 1.389 E: 6 4.052 1.827 0.427 0.652 0.600 0.600 CB 1.005 F: 6 3.058 1.639 0.954 0.288 0.600 0.400 N 0.903 G: 7 11.159 2.029 0.443 0.787 0.833 0.833 CB 1.451 H: 6 3.577 1.800 0.096 0.328 0.800 0.600 N 1.225 I: 7 6.043 2.066 0.165 0.250 0.833 0.333 CB 1.641 J: 6 3.911 1.909 0.242 0.298 0.600 0.400 N 1.541 K: 7 12.715 2.262 0.300 0.722 0.833 0.500 CB 1.734 7 residues pruned to eliminate duplicates L: 7 4.925 1.716 0.741 0.210 0.667 0.500 N 1.422 M: 6 4.601 1.871 0.036 0.475 0.800 0.600 N 1.360 N: 11 5.910 1.620 0.256 0.308 0.800 0.400 N 1.421 O: 9 8.374 1.677 0.377 0.470 0.875 0.500 N 1.511 7 residues pruned to eliminate duplicates P: 6 3.188 1.659 0.579 0.275 0.600 0.400 CB 1.170 Q: 6 7.116 2.096 0.416 0.389 0.800 0.400 N 1.508 R: 7 6.764 1.933 0.260 0.398 0.833 0.667 N 1.516 7 residues pruned to eliminate duplicates S: 9 9.143 2.262 0.160 0.840 1.000 0.750 CB 0.919 T: 12 4.697 1.802 0.388 0.359 0.545 0.364 CB 1.209 9 residues pruned to eliminate duplicates U: 6 7.443 1.668 0.663 0.495 1.000 0.600 O 1.206 V: 12 12.664 2.105 0.593 0.844 0.909 0.818 CB 0.932 9 residues pruned to eliminate duplicates W: 7 4.762 1.834 0.122 0.425 0.667 0.333 CB 1.532 X: 12 8.137 1.926 0.629 0.254 0.636 0.364 N 1.629 Y: 11 5.223 1.848 0.375 0.160 0.700 0.200 CB 1.408 Z: 9 11.987 1.989 0.620 0.501 0.875 0.250 CB 1.502 8 residues pruned to eliminate duplicates Z: 6 4.890 2.113 0.337 0.435 0.600 0.400 N 1.380 Z: 7 2.086 1.843 0.468 0.211 0.333 0.333 CB 1.328 7 residues pruned to eliminate duplicates Z: 6 3.922 1.658 0.206 0.425 0.800 0.800 CB 1.184 Z: 6 3.114 1.497 0.127 0.358 0.800 0.400 CB 1.203 Z: 13 8.569 1.833 0.247 0.331 1.000 0.417 CB 1.303 7 residues pruned to eliminate duplicates 6 1.875 1.684 0.172 0.292 0.400 0.400 O 1.342 ? Z: 8 2.705 1.457 0.217 0.338 0.571 0.286 CB 1.205 8 residues pruned to eliminate duplicates Z: 9 4.061 1.648 0.407 0.489 0.625 0.250 CB 1.001 Z: 6 12.531 1.763 0.668 0.807 1.000 0.600 O 1.458 Z: 9 4.068 1.639 0.179 0.318 0.750 0.500 CB 1.213 Z: 10 19.690 2.287 0.436 0.869 0.889 0.778 CB 1.642 10 residues pruned to eliminate duplicates Z: 10 4.733 1.698 0.309 0.261 0.667 0.222 N 1.399 8 residues pruned to eliminate duplicates Z: 13 15.021 1.962 0.769 0.787 0.917 0.583 CB 1.059 Z: 6 4.288 1.543 0.456 0.309 1.000 0.400 O 1.055 Z: 8 6.231 1.694 0.343 0.340 0.857 0.286 N 1.437 Z: 7 5.031 1.658 0.309 0.378 0.833 0.500 CB 1.293 Z: 10 2.577 1.517 0.010 0.315 0.667 0.222 CB 1.032 Z: 16 4.630 2.049 0.285 0.094 0.533 0.200 CB 1.433 Z: 6 7.698 1.848 0.666 0.480 0.800 0.400 N 1.426 6 residues pruned to eliminate duplicates Z: 6 2.316 1.102 0.362 0.666 0.800 0.600 N 0.740 Z: 11 8.428 1.814 0.381 0.452 0.900 0.500 CB 1.242 6 residues pruned to eliminate duplicates Z: 6 2.569 1.631 0.278 0.100 0.800 0.400 CB 1.148 3 residues pruned to eliminate duplicates Z: 8 5.221 1.742 -0.079 0.485 1.000 0.714 CB 1.249 Z: 6 7.870 1.886 0.601 0.549 0.800 0.400 N 1.389 Z: 7 4.236 1.871 0.179 0.404 0.667 0.500 CB 1.300 Z: 6 3.135 1.756 -0.214 0.446 0.800 0.600 CB 1.342 Z: 7 4.512 1.806 0.081 0.503 0.667 0.333 CB 1.412 Z: 7 3.444 1.588 0.609 0.381 0.667 0.500 N 0.936 Z: 8 5.252 1.502 0.850 0.437 0.714 0.286 CB 1.067 Z: 7 6.949 1.715 0.368 0.623 0.833 0.667 CB 1.292 Z: 6 3.185 1.297 0.333 0.667 0.800 0.600 O 0.883 Z: 14 15.533 2.099 0.538 0.754 0.846 0.692 CB 1.257 14 residues pruned to eliminate duplicates Z: 16 6.379 1.532 0.633 0.250 0.733 0.333 O 1.197 Z: 7 3.127 1.985 0.603 0.407 0.500 0.333 N 0.885 Z: 6 8.383 1.746 0.640 0.543 0.800 0.600 N 1.570 Z: 7 2.323 1.408 0.396 0.239 0.667 0.167 O 0.980 Z: 8 2.668 1.694 0.090 0.212 0.714 0.571 CB 1.073 7 residues pruned to eliminate duplicates Z: 9 5.685 1.578 0.614 0.264 0.750 0.625 CB 1.377 Z: 8 5.910 1.693 0.403 0.288 0.857 0.429 CB 1.392 Z: 7 3.905 1.996 0.601 0.224 0.500 0.333 CB 1.378 7 residues pruned to eliminate duplicates Z: 6 3.462 1.390 0.015 0.540 1.000 0.600 CB 1.055 Z: 6 2.606 1.333 -0.176 0.703 1.000 0.200 O 0.882 Z: 6 4.986 1.727 0.225 0.511 0.800 0.400 O 1.303 Z: 7 3.062 1.547 0.420 0.432 0.667 0.667 N 0.916 Z: 6 4.348 1.434 0.748 0.376 0.800 0.400 CB 1.107 Z: 8 2.854 1.387 0.170 0.385 0.714 0.571 CB 1.052 Z: 8 11.198 1.699 0.561 0.688 1.000 0.429 N 1.343 Z: 8 3.281 1.591 0.217 0.237 0.714 0.286 CB 1.216 Z: 7 6.261 1.617 0.131 0.744 1.000 0.667 CB 1.124 Z: 10 3.839 1.487 0.175 0.332 0.778 0.222 O 1.131 Z: 9 5.500 1.540 0.534 0.404 0.750 0.500 CB 1.214 Z: 6 3.104 1.688 0.542 0.119 0.600 0.400 O 1.437 Z: 13 4.566 1.740 0.344 0.349 0.583 0.417 CB 1.138 Z: 9 7.160 1.937 0.738 0.465 0.750 0.375 CB 1.039 Z: 13 14.585 2.031 0.647 0.549 0.833 0.500 CB 1.440 13 residues pruned to eliminate duplicates Z: 6 2.351 1.799 -0.314 0.488 0.800 0.600 CB 1.078 Z: 14 4.855 1.672 0.502 0.256 0.615 0.385 CB 1.152 Z: 6 3.383 1.119 0.735 0.766 0.800 0.600 CB 0.769 Z: 7 2.762 1.428 0.239 0.365 0.667 0.500 O 1.105 Z: 8 2.872 1.549 0.681 0.109 0.571 0.286 N 1.198 Z: 8 3.444 1.564 0.344 0.351 0.714 0.429 O 1.018 Z: 20 11.446 1.941 0.394 0.537 0.737 0.474 CB 1.270 27 residues pruned to eliminate duplicates 7 1.578 1.399 0.118 0.241 0.500 0.333 N 1.112 ? Z: 7 5.794 1.576 0.333 0.432 0.833 0.500 CB 1.449 Z: 12 18.992 2.065 0.793 0.592 0.909 0.545 N 1.558 12 residues pruned to eliminate duplicates Z: 6 10.982 2.004 0.252 0.843 1.000 0.400 CB 1.457 Z: 10 12.338 1.941 0.621 0.579 0.778 0.444 CB 1.557 16 residues pruned to eliminate duplicates Z: 7 2.055 1.544 0.251 0.257 0.667 0.500 CB 0.860 Z: 6 3.662 1.635 0.543 0.318 0.600 0.400 N 1.322 Z: 6 3.845 1.374 0.220 0.354 1.000 0.400 N 1.201 Z: 6 5.392 2.060 0.115 0.549 0.600 0.200 O 1.668 Z: 7 3.240 1.980 0.091 0.215 0.667 0.333 CB 1.284 Z: 7 4.761 1.809 -0.095 0.452 0.833 0.667 CB 1.497 7 residues pruned to eliminate duplicates 7 1.312 1.024 0.316 0.194 0.833 0.333 N 0.687 ? 6 1.568 1.716 0.115 0.119 0.800 0.200 CB 0.740 ? Z: 16 4.348 1.664 0.284 0.160 0.600 0.200 CB 1.326 Z: 10 2.793 1.560 -0.055 0.261 0.667 0.444 CB 1.245 Z: 8 3.489 1.687 0.847 0.225 0.714 0.286 CB 0.817 8 residues pruned to eliminate duplicates Z: 12 5.017 1.753 0.224 0.232 0.727 0.545 O 1.323 Z: 8 3.666 1.552 1.189 0.214 0.429 0.286 CB 1.333 Z: 16 7.815 1.846 0.450 0.274 0.733 0.333 N 1.329 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.223 1.752 0.406 0.361 0.800 0.400 CB 1.377 Z: 7 2.002 1.453 0.384 0.378 0.833 0.667 CB 0.556 6 1.925 1.582 0.024 0.173 0.600 0.200 CB 1.316 ? Z: 6 6.369 1.670 0.294 0.455 1.000 0.600 O 1.379 6 residues pruned to eliminate duplicates Z: 6 2.749 1.164 0.343 0.600 1.000 0.400 O 0.715 Z: 7 5.898 1.240 0.543 0.810 1.000 0.000 O 0.961 Z: 7 4.846 1.787 0.510 0.249 0.667 0.667 CB 1.468 Z: 6 4.344 1.631 0.511 0.477 0.800 0.600 CB 1.009 5 residues pruned to eliminate duplicates Z: 7 7.179 1.543 0.775 0.472 0.833 0.667 O 1.321 8 residues pruned to eliminate duplicates Z: 6 2.484 1.721 0.412 0.204 0.600 0.200 CB 1.082 Z: 6 4.510 1.834 0.591 0.280 0.600 0.200 CB 1.477 Z: 6 4.772 1.586 0.615 0.421 0.800 0.600 O 1.131 5 residues pruned to eliminate duplicates Z: 8 6.656 1.978 0.130 0.573 0.714 0.429 O 1.469 Z: 8 4.054 1.867 0.056 0.632 0.571 0.429 CB 1.202 Z: 7 4.149 2.016 0.158 0.522 0.500 0.500 CB 1.419 7 residues pruned to eliminate duplicates Z: 8 7.519 2.151 0.391 0.308 0.714 0.429 CB 1.646 8 residues pruned to eliminate duplicates Z: 13 5.414 1.974 0.231 0.251 0.750 0.250 CB 1.142 13 residues pruned to eliminate duplicates Z: 10 9.086 2.076 0.203 0.268 1.000 0.444 N 1.580 18 residues pruned to eliminate duplicates Z: 10 12.488 1.989 0.519 0.444 0.889 0.667 N 1.641 20 residues pruned to eliminate duplicates Z: 14 9.954 1.677 0.691 0.457 0.769 0.538 O 1.323 14 residues pruned to eliminate duplicates Z: 6 3.312 1.471 0.431 0.439 0.600 0.600 O 1.249 6 1.280 1.360 0.054 0.447 0.600 0.200 O 0.703 ? Z: 6 5.660 1.434 0.486 0.560 1.000 0.600 O 1.120 Z: 6 3.885 1.568 0.887 0.448 0.600 0.200 N 1.032 5 residues pruned to eliminate duplicates Z: 6 5.709 1.489 0.907 0.541 0.800 0.200 CB 1.080 6 residues pruned to eliminate duplicates Z: 6 5.036 1.482 0.335 0.752 0.800 0.400 O 1.137 6 residues pruned to eliminate duplicates Z: 12 3.727 1.499 0.441 0.342 0.636 0.182 CB 0.970 Z: 7 7.499 1.508 0.387 0.769 1.000 0.500 N 1.153 19 residues pruned to eliminate duplicates Z: 12 17.943 2.266 0.352 0.717 0.909 0.636 CB 1.596 12 residues pruned to eliminate duplicates Z: 16 18.478 2.179 0.531 0.712 0.933 0.733 CB 1.264 16 residues pruned to eliminate duplicates Z: 12 11.959 2.201 0.504 0.492 0.636 0.273 N 1.724 12 residues pruned to eliminate duplicates Z: 14 18.038 2.246 0.374 0.676 0.846 0.692 CB 1.629 14 residues pruned to eliminate duplicates Z: 13 22.166 2.297 0.443 0.655 0.917 0.500 CB 1.824 13 residues pruned to eliminate duplicates Z: 13 19.352 2.301 0.453 0.747 0.833 0.750 CB 1.609 13 residues pruned to eliminate duplicates Z: 13 14.197 2.238 0.359 0.561 0.750 0.750 CB 1.695 13 residues pruned to eliminate duplicates Z: 15 17.973 2.212 0.442 0.637 0.857 0.429 CB 1.545 15 residues pruned to eliminate duplicates Z: 15 16.398 2.187 0.612 0.669 0.857 0.571 CB 1.242 15 residues pruned to eliminate duplicates Z: 19 13.138 1.887 0.562 0.591 0.833 0.556 CB 1.156 19 residues pruned to eliminate duplicates Z: 13 21.697 2.256 0.591 0.822 0.917 0.583 CB 1.440 13 residues pruned to eliminate duplicates Z: 10 9.013 1.937 0.418 0.516 0.778 0.222 N 1.384 Z: 7 15.725 2.068 0.596 0.818 1.000 0.833 CB 1.476 Z: 13 14.590 2.023 0.466 0.752 0.917 0.500 CB 1.237 7 residues pruned to eliminate duplicates Z: 8 11.113 2.003 0.714 0.679 0.857 0.571 O 1.211 Z: 11 11.716 2.000 0.352 0.625 0.900 0.400 O 1.352 8 residues pruned to eliminate duplicates Z: 13 15.651 1.874 0.799 0.702 0.750 0.667 CB 1.486 11 residues pruned to eliminate duplicates Z: 12 16.813 2.086 0.373 0.853 1.000 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 15 16.150 2.102 0.455 0.505 0.857 0.357 CB 1.639 Z: 13 17.235 2.074 0.423 0.816 0.917 0.750 CB 1.398 16 residues pruned to eliminate duplicates Z: 14 20.448 1.980 0.634 0.864 0.923 0.923 CB 1.392 13 residues pruned to eliminate duplicates Z: 14 16.340 1.892 0.612 0.798 0.846 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 6 5.690 1.729 0.220 0.629 0.800 0.600 N 1.336 Z: 6 8.290 1.665 0.312 0.676 1.000 0.400 N 1.444 5 residues pruned to eliminate duplicates Z: 6 6.898 1.520 0.342 0.793 1.000 0.800 O 1.170 6 residues pruned to eliminate duplicates Z: 15 10.680 2.064 0.555 0.439 0.786 0.714 CB 1.206 15 residues pruned to eliminate duplicates Z: 12 5.690 1.891 0.440 0.187 0.727 0.455 CB 1.260 Z: 6 6.246 1.566 0.338 0.783 1.000 0.800 O 1.039 7 residues pruned to eliminate duplicates Z: 6 8.079 1.594 0.593 0.694 1.000 1.000 O 1.192 5 residues pruned to eliminate duplicates Z: 8 7.555 1.603 0.701 0.526 0.857 0.429 O 1.190 Z: 7 10.300 1.752 0.800 0.696 0.833 0.500 N 1.337 Z: 8 10.463 1.814 0.620 0.584 0.857 0.429 CB 1.449 20 residues pruned to eliminate duplicates Z: 8 14.262 1.661 0.830 0.741 1.000 0.429 N 1.429 8 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 6 F: 7 G: 8 H: 6 I: 7 J: 10 K: 7 L: 16 M: 6 N: 6 O: 6 P: 7 Q: 6 R: 11 S: 6 T: 13 U: 7 V: 6 W: 9 CC for partial structure against native data = 12.94 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.638, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.664, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.652, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.642, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.637, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2063 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 532 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 17.272 2.168 0.499 0.865 1.000 0.875 CB 1.376 B: 6 6.703 2.035 0.239 0.478 0.800 0.600 CB 1.519 C: 7 9.096 2.213 0.463 0.510 0.833 0.500 CB 1.363 D: 6 11.871 1.709 0.690 0.807 1.000 0.600 O 1.407 E: 7 4.690 2.030 0.231 0.608 0.667 0.333 CB 1.037 F: 9 8.531 1.887 0.077 0.455 1.000 0.250 CB 1.553 G: 6 10.406 2.012 0.807 0.609 0.800 0.800 CB 1.443 H: 7 5.715 1.965 0.597 0.562 0.833 0.500 CB 0.841 I: 7 5.316 1.854 0.147 0.372 0.833 0.667 CB 1.404 J: 10 5.408 1.509 0.727 0.301 0.778 0.333 O 1.111 K: 8 2.759 1.560 0.185 0.336 0.571 0.286 CB 1.182 L: 11 2.862 1.564 -0.182 0.266 0.800 0.400 CB 1.156 M: 9 7.649 1.885 0.360 0.498 0.750 0.625 CB 1.410 6 residues pruned to eliminate duplicates N: 7 5.684 1.789 0.564 0.237 0.833 0.500 N 1.350 O: 8 8.942 2.014 0.503 0.694 0.857 0.714 CB 1.091 P: 6 3.430 1.823 0.469 0.357 0.600 0.600 CB 1.114 Q: 7 5.966 1.974 0.073 0.458 0.833 0.667 CB 1.441 R: 8 10.510 2.097 0.275 0.517 0.857 0.429 CB 1.705 S: 10 6.808 2.008 0.177 0.693 0.778 0.444 CB 1.035 5 residues pruned to eliminate duplicates T: 11 7.756 1.891 0.658 0.336 0.700 0.400 N 1.337 U: 10 3.154 1.704 0.321 0.255 0.667 0.444 CB 0.928 V: 6 3.003 2.056 -0.391 0.392 0.800 0.800 O 1.502 W: 8 8.258 1.984 0.375 0.447 0.714 0.571 CB 1.691 6 1.504 1.908 -0.191 0.420 0.800 0.600 CB 0.592 ? X: 6 9.099 1.878 0.342 0.454 1.000 0.400 CB 1.692 Y: 7 4.380 1.770 0.461 0.352 0.667 0.667 CB 1.218 Z: 6 7.608 1.972 0.698 0.793 0.800 0.600 CB 0.983 Z: 6 4.097 1.601 0.390 0.291 0.800 0.400 CB 1.301 Z: 6 3.349 1.759 0.084 0.300 1.000 0.400 N 0.982 Z: 8 6.077 1.999 0.206 0.469 0.714 0.429 CB 1.377 6 residues pruned to eliminate duplicates Z: 7 4.982 1.815 0.107 0.676 0.667 0.333 CB 1.291 Z: 7 4.187 1.939 0.375 0.239 0.500 0.333 CB 1.735 Z: 8 6.290 1.679 0.212 0.419 0.857 0.571 CB 1.483 Z: 6 7.612 1.468 0.338 0.857 1.000 0.800 O 1.277 Z: 6 3.752 1.973 -0.178 0.137 1.000 0.400 CB 1.626 Z: 8 5.434 1.624 0.388 0.388 0.714 0.286 N 1.436 Z: 7 8.849 1.798 0.351 0.600 1.000 0.667 CB 1.352 Z: 6 6.356 1.671 0.755 0.294 0.800 0.800 N 1.526 Z: 9 5.143 1.918 0.285 0.433 0.625 0.375 CB 1.266 Z: 8 3.441 1.828 -0.259 0.470 0.857 0.571 CB 1.155 Z: 7 4.321 1.915 0.131 0.448 0.667 0.667 CB 1.288 Z: 6 3.049 1.352 0.621 0.426 0.800 0.600 CB 0.840 Z: 6 8.410 1.670 0.461 0.530 1.000 0.600 CB 1.497 Z: 7 4.234 1.380 0.698 0.385 0.833 0.333 CB 1.000 Z: 14 7.687 1.739 0.245 0.366 0.769 0.538 CB 1.478 Z: 8 7.121 1.818 0.361 0.492 0.714 0.571 CB 1.536 Z: 9 2.807 1.680 0.173 0.203 0.750 0.375 CB 0.955 Z: 7 4.322 1.974 0.428 0.122 0.667 0.167 O 1.510 7 residues pruned to eliminate duplicates Z: 8 8.218 1.943 0.361 0.491 0.857 0.714 CB 1.383 21 residues pruned to eliminate duplicates Z: 10 3.233 1.900 0.567 0.324 0.556 0.333 CB 0.791 Z: 6 2.818 1.831 -0.078 0.340 0.600 0.400 CB 1.482 Z: 6 4.423 1.962 -0.028 0.620 0.800 0.400 CB 1.158 Z: 8 17.544 1.983 0.620 0.712 1.000 0.571 CB 1.703 Z: 6 4.572 1.958 -0.150 0.543 0.800 0.400 CB 1.473 Z: 10 5.660 1.693 0.349 0.333 0.778 0.444 CB 1.276 Z: 11 11.611 2.281 0.315 0.424 0.700 0.400 O 1.891 11 residues pruned to eliminate duplicates Z: 6 2.864 1.698 0.052 0.468 0.800 0.600 CB 0.927 Z: 9 7.061 1.752 0.773 0.260 0.750 0.500 N 1.411 9 residues pruned to eliminate duplicates Z: 9 3.825 1.972 0.113 0.167 0.750 0.375 CB 1.231 9 residues pruned to eliminate duplicates Z: 6 5.922 1.623 0.788 0.614 0.800 0.400 N 1.024 Z: 7 6.904 1.774 0.102 0.768 0.833 0.500 CB 1.364 Z: 6 10.738 1.803 0.661 0.721 1.000 0.800 CB 1.313 Z: 6 7.389 1.867 0.266 0.544 1.000 0.600 CB 1.339 Z: 8 2.224 1.802 0.058 0.277 0.429 0.429 CB 1.325 8 residues pruned to eliminate duplicates Z: 7 5.952 1.793 0.451 0.377 0.667 0.333 CB 1.598 Z: 8 3.304 1.592 0.270 0.232 0.714 0.571 O 1.181 Z: 6 3.731 1.271 0.450 0.698 1.000 0.600 CB 0.756 Z: 6 5.300 1.493 1.000 0.608 0.600 0.600 O 1.194 Z: 9 4.201 1.868 0.832 0.156 0.500 0.375 N 1.325 Z: 6 3.867 1.864 0.153 0.522 0.600 0.400 CB 1.313 6 residues pruned to eliminate duplicates Z: 9 8.492 1.590 0.628 0.384 1.000 0.375 CB 1.313 Z: 11 4.995 1.587 0.393 0.223 0.800 0.300 CB 1.234 Z: 10 5.859 1.864 0.454 0.541 0.556 0.222 CB 1.246 7 residues pruned to eliminate duplicates Z: 11 6.376 1.787 0.460 0.196 0.900 0.300 N 1.233 Z: 6 5.290 1.802 0.162 0.605 0.800 0.600 O 1.278 6 residues pruned to eliminate duplicates Z: 8 4.116 1.538 0.446 0.362 0.714 0.571 N 1.136 6 1.647 1.557 -0.132 0.227 0.800 0.200 N 0.936 ? Z: 8 6.758 1.829 0.073 0.494 0.857 0.429 N 1.527 7 1.177 1.484 0.074 0.148 0.500 0.167 CB 0.930 ? Z: 11 20.325 2.400 0.528 0.530 0.900 0.700 CB 1.892 Z: 9 14.799 2.327 0.355 0.708 0.875 0.750 CB 1.571 9 residues pruned to eliminate duplicates Z: 10 8.831 1.854 0.589 0.551 0.778 0.222 N 1.223 Z: 9 5.314 2.059 -0.019 0.288 0.750 0.625 CB 1.574 Z: 6 3.185 1.577 0.441 0.279 0.600 0.600 CA 1.342 Z: 6 4.814 1.995 -0.097 0.455 0.800 0.600 CB 1.563 6 residues pruned to eliminate duplicates Z: 7 4.500 1.823 -0.217 0.541 0.833 0.667 CB 1.483 Z: 9 3.990 1.722 0.651 0.184 0.500 0.375 CB 1.452 Z: 9 6.118 1.900 0.166 0.733 0.875 0.375 CB 0.905 9 residues pruned to eliminate duplicates 6 1.373 1.731 0.472 0.275 0.400 0.400 CB 0.777 ? Z: 8 14.325 2.322 0.394 0.856 1.000 1.000 CB 1.233 Z: 11 2.941 1.666 -0.094 0.405 0.600 0.400 CB 1.136 Z: 9 12.150 2.180 0.168 0.377 1.000 0.375 CB 1.924 9 residues pruned to eliminate duplicates Z: 8 6.383 1.685 0.221 0.720 0.857 0.571 CB 1.122 Z: 6 2.932 1.282 0.376 0.470 0.800 0.800 CB 0.958 Z: 7 3.661 1.609 0.138 0.299 0.833 0.500 CB 1.227 Z: 8 5.912 1.688 0.495 0.406 0.714 0.429 CB 1.367 Z: 7 3.872 1.408 0.317 0.357 0.833 0.333 N 1.194 Z: 6 4.118 1.621 0.217 0.497 0.800 0.800 CB 1.171 Z: 6 4.948 1.669 0.493 0.545 0.800 0.600 CB 1.063 Z: 6 3.123 1.320 0.175 0.645 0.800 0.600 CB 0.983 Z: 7 2.630 1.372 0.338 0.083 1.000 0.167 CB 1.002 Z: 6 2.211 1.376 0.282 0.251 0.600 0.400 CB 1.244 Z: 7 3.506 1.561 0.412 0.363 0.667 0.667 CB 1.129 Z: 10 8.850 1.644 0.657 0.438 0.889 0.333 O 1.298 9 residues pruned to eliminate duplicates Z: 14 6.894 1.536 0.272 0.467 0.923 0.615 CB 1.097 Z: 7 4.311 1.560 0.510 0.345 0.667 0.333 O 1.326 Z: 6 3.006 1.566 -0.036 0.409 0.800 0.800 CB 1.225 Z: 8 4.930 1.265 0.492 0.649 0.857 0.714 N 1.003 Z: 6 2.035 1.271 0.037 0.508 0.800 0.800 N 0.856 Z: 6 2.525 1.821 0.538 0.105 0.600 0.200 CB 1.110 6 residues pruned to eliminate duplicates Z: 13 6.715 1.216 0.611 0.660 0.917 0.583 N 0.930 6 1.835 1.425 0.126 0.269 0.800 0.800 N 0.831 ? Z: 12 5.418 1.548 0.397 0.233 0.818 0.364 CB 1.260 Z: 7 2.475 1.923 0.722 0.240 0.500 0.167 N 0.825 Z: 10 3.701 1.538 0.093 0.611 0.667 0.333 O 0.991 Z: 9 3.099 1.716 -0.053 0.272 0.625 0.125 N 1.397 Z: 7 2.279 1.153 0.463 0.410 0.667 0.333 CB 0.909 Z: 9 2.208 1.419 0.432 0.178 0.500 0.250 N 1.133 Z: 7 4.333 1.192 0.465 0.497 1.000 0.333 CB 1.016 Z: 6 3.296 2.071 0.506 0.129 0.600 0.400 CB 1.251 Z: 6 3.198 1.534 0.489 0.124 0.800 0.400 O 1.254 6 residues pruned to eliminate duplicates Z: 6 6.171 1.813 0.104 0.403 1.000 0.400 O 1.526 6 residues pruned to eliminate duplicates 6 1.812 1.378 0.022 0.318 0.600 0.400 N 1.172 ? Z: 6 3.020 1.341 0.139 0.604 0.800 0.600 CB 1.001 Z: 6 2.008 1.359 0.480 0.300 0.600 0.600 CB 0.930 Z: 14 6.078 1.607 0.351 0.308 0.769 0.308 CB 1.250 Z: 8 3.395 1.301 0.518 0.397 0.714 0.429 CB 1.014 6 1.241 1.103 0.328 0.237 0.800 0.200 O 0.642 ? Z: 10 5.567 1.699 0.274 0.265 0.889 0.667 CB 1.260 Z: 10 5.656 1.695 0.234 0.348 0.778 0.444 CB 1.368 9 residues pruned to eliminate duplicates Z: 9 4.290 2.080 0.249 0.406 0.500 0.250 CB 1.289 6 1.160 1.713 -0.121 0.152 0.400 0.200 CB 1.322 ? Z: 6 6.429 1.827 0.489 0.416 0.800 0.600 N 1.442 7 residues pruned to eliminate duplicates Z: 6 3.046 1.291 0.236 0.657 0.800 0.600 N 0.922 Using tripeptides from previous cycle as seeds Z: 6 3.362 1.737 0.584 0.163 0.600 0.400 O 1.373 Z: 6 4.525 1.582 0.482 0.388 0.800 0.600 N 1.216 6 residues pruned to eliminate duplicates Z: 6 5.059 2.182 0.206 0.312 0.600 0.400 CB 1.766 6 residues pruned to eliminate duplicates Z: 8 5.742 1.973 0.061 0.419 0.714 0.429 CB 1.581 Z: 6 5.066 1.914 0.290 0.265 0.800 0.400 CB 1.500 6 residues pruned to eliminate duplicates Z: 8 7.909 1.831 0.565 0.439 0.857 0.429 CB 1.296 16 residues pruned to eliminate duplicates Z: 8 4.543 1.745 0.125 0.394 0.714 0.429 CB 1.369 8 residues pruned to eliminate duplicates Z: 6 4.584 1.861 -0.214 0.602 1.000 0.200 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 4.713 1.620 0.763 0.269 0.800 0.400 CB 1.199 Z: 6 2.270 1.431 0.827 0.250 0.600 0.400 O 0.863 Z: 7 5.137 1.723 0.782 0.342 0.833 0.333 CB 0.973 Z: 8 4.225 1.440 0.264 0.484 0.857 0.429 CB 1.040 Z: 6 3.196 1.472 0.216 0.276 0.800 0.400 CB 1.287 6 0.986 1.429 0.367 0.100 0.400 0.000 CB 0.940 ? Z: 7 5.171 1.632 0.440 0.344 0.833 0.500 N 1.277 7 residues pruned to eliminate duplicates Z: 14 13.664 2.076 0.041 0.870 0.923 0.615 CB 1.386 14 residues pruned to eliminate duplicates Z: 12 14.123 2.301 0.396 0.444 0.909 0.364 CB 1.544 12 residues pruned to eliminate duplicates Z: 10 16.853 2.352 0.342 0.778 1.000 0.667 CB 1.392 10 residues pruned to eliminate duplicates Z: 9 13.946 2.492 0.573 0.497 0.625 0.125 N 2.018 9 residues pruned to eliminate duplicates Z: 11 13.775 2.332 0.378 0.650 0.700 0.300 CB 1.684 Z: 11 16.331 2.313 0.361 0.797 0.900 0.700 CB 1.406 11 residues pruned to eliminate duplicates Z: 11 18.465 2.294 0.291 0.873 1.000 1.000 CB 1.436 13 residues pruned to eliminate duplicates Z: 9 16.525 2.427 0.310 0.838 0.875 0.625 CB 1.570 9 residues pruned to eliminate duplicates Z: 13 15.543 2.190 0.407 0.523 0.750 0.167 N 1.898 22 residues pruned to eliminate duplicates Z: 12 19.590 2.320 0.494 0.782 0.818 0.636 CB 1.624 12 residues pruned to eliminate duplicates Z: 10 10.972 2.098 0.561 0.428 0.778 0.222 CB 1.547 10 residues pruned to eliminate duplicates Z: 8 11.779 2.114 0.348 0.555 0.857 0.429 CB 1.728 Z: 6 5.451 1.252 0.776 0.439 1.000 0.800 CB 1.168 Z: 9 3.261 1.527 0.854 0.313 0.750 0.375 CB 0.667 Z: 7 6.298 1.836 -0.011 0.539 1.000 0.667 CB 1.363 17 residues pruned to eliminate duplicates Z: 6 5.080 1.973 0.120 0.421 0.800 0.800 CB 1.396 Z: 8 7.753 1.838 0.457 0.472 0.857 0.714 CB 1.313 6 residues pruned to eliminate duplicates Z: 7 13.128 2.084 0.232 0.693 1.000 0.500 O 1.750 Z: 10 12.018 2.133 0.284 0.501 0.889 0.556 CB 1.644 7 residues pruned to eliminate duplicates Z: 10 8.346 2.146 0.082 0.450 0.778 0.444 CB 1.620 10 residues pruned to eliminate duplicates Z: 10 9.627 2.057 0.285 0.477 0.778 0.556 CB 1.598 31 residues pruned to eliminate duplicates Z: 10 12.099 1.888 0.506 0.579 0.889 0.444 O 1.479 11 residues pruned to eliminate duplicates Z: 10 10.885 2.117 0.211 0.455 0.889 0.667 CB 1.667 10 residues pruned to eliminate duplicates Z: 13 10.807 2.097 0.239 0.359 0.833 0.667 N 1.676 11 residues pruned to eliminate duplicates Z: 8 5.457 1.580 0.442 0.550 0.857 0.429 O 1.006 Z: 6 4.356 1.757 -0.174 0.531 1.000 0.600 O 1.302 6 residues pruned to eliminate duplicates 7 1.803 1.446 0.107 0.183 0.833 0.500 CB 0.808 ? Z: 7 3.847 1.836 0.138 0.284 0.667 0.333 CB 1.438 5 residues pruned to eliminate duplicates Z: 11 14.193 1.792 0.731 0.696 1.000 0.200 O 1.210 Z: 10 14.067 2.029 0.461 0.623 1.000 0.333 O 1.409 11 residues pruned to eliminate duplicates Z: 8 13.024 2.010 0.482 0.689 0.857 0.714 O 1.620 8 residues pruned to eliminate duplicates Z: 11 11.540 2.007 0.823 0.415 0.700 0.300 N 1.557 11 residues pruned to eliminate duplicates Z: 12 11.133 1.973 0.649 0.495 0.727 0.455 CB 1.425 12 residues pruned to eliminate duplicates Z: 11 18.789 2.204 0.540 0.764 0.900 0.700 CB 1.539 10 residues pruned to eliminate duplicates Z: 9 14.719 2.255 0.584 0.685 0.750 0.750 CB 1.639 8 residues pruned to eliminate duplicates Z: 10 15.563 2.172 0.653 0.872 0.778 0.778 CB 1.354 11 residues pruned to eliminate duplicates Z: 16 10.489 1.880 0.243 0.676 0.800 0.533 CB 1.231 22 residues pruned to eliminate duplicates Z: 7 8.354 2.022 0.332 0.622 1.000 0.500 CB 1.128 7 residues pruned to eliminate duplicates Z: 11 17.551 2.081 0.677 0.744 1.000 0.400 CB 1.278 11 residues pruned to eliminate duplicates Z: 6 4.872 1.890 0.125 0.736 1.000 0.800 CB 0.829 Z: 7 3.405 1.673 0.038 0.631 0.833 0.333 CB 0.850 6 residues pruned to eliminate duplicates Z: 9 12.022 1.814 0.723 0.592 1.000 0.500 O 1.246 6 residues pruned to eliminate duplicates Z: 9 14.412 1.837 0.620 0.710 0.875 0.500 N 1.617 9 residues pruned to eliminate duplicates Z: 8 15.283 1.892 0.907 0.614 0.857 0.286 CB 1.676 8 residues pruned to eliminate duplicates Z: 9 10.723 1.776 0.912 0.639 0.750 0.500 CB 1.307 9 residues pruned to eliminate duplicates Z: 6 13.852 2.016 0.822 0.611 1.000 0.400 N 1.517 6 residues pruned to eliminate duplicates Z: 8 3.587 1.898 0.557 0.231 0.429 0.286 CB 1.465 8 residues pruned to eliminate duplicates 211 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 7 F: 9 G: 6 H: 6 I: 8 J: 8 K: 10 L: 14 M: 9 N: 6 O: 7 P: 6 Q: 6 R: 7 S: 13 T: 6 U: 8 V: 12 W: 15 X: 6 Y: 7 Z: 9 CC for partial structure against native data = 14.35 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.671, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.657, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2035 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: 12 13.428 2.269 0.297 0.613 0.818 0.545 CB 1.511 B: 9 22.871 2.415 0.612 0.742 0.875 0.750 CB 1.910 10 residues pruned to eliminate duplicates C: 10 18.735 2.104 0.542 0.839 0.889 0.778 O 1.617 10 residues pruned to eliminate duplicates D: 11 6.319 1.989 0.792 0.253 0.500 0.500 O 1.491 E: 7 7.407 2.152 0.224 0.398 0.833 0.500 CB 1.535 F: 8 9.673 2.189 0.363 0.597 0.857 0.571 CB 1.303 G: 9 6.831 1.954 0.289 0.274 0.875 0.625 CB 1.417 H: 14 16.051 2.150 0.683 0.679 0.769 0.615 CB 1.357 I: 6 5.220 1.333 0.972 0.433 1.000 0.400 CB 0.952 J: 9 10.735 1.955 0.381 0.719 0.750 0.375 CB 1.537 7 residues pruned to eliminate duplicates K: 14 17.870 1.975 0.654 0.760 0.846 0.692 CB 1.423 L: 9 6.326 2.127 0.579 0.226 0.625 0.250 CB 1.468 M: 6 5.270 1.760 0.192 0.543 1.000 0.400 CB 1.077 N: 7 2.302 1.756 0.359 0.242 0.500 0.333 N 1.062 5 residues pruned to eliminate duplicates O: 6 8.720 2.186 0.569 0.540 0.600 0.600 N 1.822 P: 10 12.253 1.814 0.857 0.438 0.889 0.333 N 1.455 6 residues pruned to eliminate duplicates Q: 10 3.329 1.661 0.283 0.233 0.778 0.667 CB 0.913 R: 8 9.990 1.718 0.499 0.713 1.000 0.571 CB 1.208 S: 7 3.442 1.914 0.365 0.206 0.667 0.500 CB 1.143 T: 6 7.473 1.784 0.177 0.827 1.000 0.600 CB 1.199 U: 14 9.451 1.997 0.597 0.303 0.846 0.615 N 1.210 V: 6 11.269 2.486 0.046 0.834 1.000 0.800 CB 1.453 6 residues pruned to eliminate duplicates W: 8 6.657 1.856 0.567 0.802 0.857 0.857 CB 0.775 8 residues pruned to eliminate duplicates X: 6 4.616 1.791 -0.087 0.411 1.000 0.200 CB 1.385 Y: 6 4.606 1.797 0.130 0.496 0.800 0.600 N 1.273 Z: 6 3.750 2.055 0.199 0.295 0.600 0.400 CB 1.427 Z: 10 6.519 1.903 -0.090 0.469 0.889 0.333 CB 1.458 Z: 6 2.479 1.661 -0.025 0.491 0.600 0.600 O 1.152 Z: 7 8.217 1.950 0.704 0.394 0.833 0.833 CB 1.355 Z: 10 5.866 1.634 0.091 0.429 0.889 0.778 CB 1.328 Z: 9 8.215 1.941 0.441 0.482 0.750 0.500 CB 1.410 Z: 10 5.082 1.816 0.173 0.311 0.778 0.556 CB 1.261 Z: 8 3.840 1.587 0.315 0.326 0.857 0.571 O 0.981 Z: 11 12.976 2.155 0.240 0.846 1.000 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 16 12.639 1.972 0.563 0.354 0.733 0.467 CB 1.690 Z: 13 7.815 1.874 0.604 0.268 0.750 0.417 N 1.302 14 residues pruned to eliminate duplicates Z: 7 5.954 1.851 -0.150 0.592 1.000 0.667 CB 1.414 Z: 7 2.130 2.305 0.519 0.256 0.500 0.500 CB 0.657 7 residues pruned to eliminate duplicates Z: 9 5.249 1.691 0.160 0.324 0.875 0.500 CB 1.311 Z: 10 3.284 1.453 0.383 0.306 0.556 0.444 N 1.216 Z: 6 2.198 1.649 0.156 0.445 0.800 0.600 CB 0.682 Z: 7 8.553 1.800 0.260 0.746 0.833 0.667 CB 1.483 7 residues pruned to eliminate duplicates Z: 11 15.310 2.159 0.435 0.473 0.900 0.300 O 1.785 Z: 9 9.951 1.843 0.878 0.511 0.625 0.375 CB 1.608 Z: 6 4.529 1.559 0.205 0.556 0.800 0.400 O 1.275 Z: 9 5.867 1.902 0.386 0.290 0.625 0.375 O 1.593 9 residues pruned to eliminate duplicates Z: 11 6.082 1.820 0.584 0.280 0.600 0.200 CB 1.426 11 residues pruned to eliminate duplicates Z: 9 2.757 1.638 0.524 0.180 0.625 0.625 CB 0.919 Z: 6 2.815 1.494 0.494 0.283 0.600 0.400 CB 1.200 Z: 6 4.888 1.867 0.881 0.263 0.600 0.200 N 1.361 Z: 8 6.354 1.973 0.250 0.499 0.714 0.429 CB 1.364 8 residues pruned to eliminate duplicates Z: 8 8.135 1.840 0.294 0.524 1.000 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 7.342 2.137 0.438 0.419 0.800 0.400 CB 1.453 Z: 10 3.720 1.460 0.473 0.230 0.889 0.667 CB 0.889 Z: 15 4.741 1.567 0.102 0.186 0.786 0.429 CB 1.362 Z: 12 10.169 1.834 0.424 0.680 0.818 0.455 CB 1.216 22 residues pruned to eliminate duplicates Z: 11 4.592 1.759 0.368 0.290 0.600 0.300 CB 1.273 Z: 9 6.792 1.922 0.540 0.725 0.750 0.375 N 0.883 Z: 9 5.351 1.856 0.061 0.339 0.750 0.250 CB 1.528 9 residues pruned to eliminate duplicates Z: 8 3.268 1.492 0.464 0.254 0.714 0.286 CB 1.050 Z: 6 4.094 1.520 0.053 0.442 1.000 0.600 CB 1.216 Z: 10 2.157 1.517 0.118 0.176 0.667 0.333 CB 0.940 Z: 7 6.016 1.781 -0.103 0.802 0.833 0.500 CB 1.416 Z: 8 5.192 1.733 0.473 0.378 0.714 0.429 CB 1.226 Z: 6 10.661 1.674 1.408 0.492 0.800 0.600 N 1.490 Z: 6 2.977 1.311 0.517 0.393 0.800 0.400 CB 0.937 Z: 7 4.270 1.529 0.301 0.761 1.000 0.833 CB 0.695 Z: 6 3.499 1.021 0.474 0.825 1.000 0.600 CB 0.785 Z: 7 3.602 1.650 0.227 0.397 0.833 0.667 CB 0.971 Z: 7 3.054 1.540 0.469 0.337 0.500 0.333 N 1.317 Z: 6 3.366 1.587 -0.093 0.592 0.800 0.600 CB 1.197 Z: 8 6.977 1.922 0.368 0.340 0.857 0.571 CB 1.392 Z: 6 3.870 1.454 0.345 0.498 0.800 0.400 CB 1.108 Z: 6 2.190 1.807 0.428 0.100 0.400 0.200 O 1.582 Z: 7 5.439 1.726 0.312 0.408 0.667 0.667 CB 1.620 6 residues pruned to eliminate duplicates Z: 6 4.175 2.024 -0.058 0.423 0.800 0.600 CB 1.326 Z: 7 3.149 1.236 0.368 0.442 1.000 1.000 CB 0.807 Z: 7 5.438 1.848 0.455 0.317 0.667 0.500 CB 1.517 Z: 7 2.586 1.246 0.544 0.473 0.833 0.667 O 0.677 Z: 11 2.647 1.376 0.142 0.127 0.900 0.400 CB 0.943 4 residues pruned to eliminate duplicates Z: 9 7.955 1.537 0.935 0.568 0.875 0.375 N 1.012 Z: 8 5.042 1.631 0.124 0.717 0.714 0.714 CB 1.195 Z: 11 4.552 1.710 0.073 0.280 0.700 0.400 CB 1.437 12 residues pruned to eliminate duplicates 6 0.964 1.375 -0.361 0.395 0.600 0.200 O 0.914 ? Z: 6 3.329 1.419 0.012 0.521 0.800 0.600 CB 1.270 Z: 8 3.914 1.510 0.139 0.357 0.857 0.286 CB 1.171 7 1.652 1.388 0.119 0.103 0.667 0.500 O 1.080 ? Z: 8 5.651 1.729 0.292 0.375 0.714 0.429 N 1.530 Z: 6 3.200 1.168 0.157 0.850 1.000 1.000 N 0.784 7 1.789 1.266 0.593 0.227 0.500 0.333 O 0.997 ? Z: 8 3.953 1.385 0.408 0.358 0.714 0.286 CB 1.251 7 1.192 0.983 0.739 0.184 0.667 0.333 N 0.624 ? Z: 7 3.257 1.625 0.233 0.337 0.833 0.500 CB 0.951 Z: 9 4.110 1.535 0.401 0.281 0.750 0.250 CB 1.153 Z: 7 3.349 1.595 0.333 0.332 0.667 0.167 CB 1.160 Z: 10 5.268 1.676 -0.077 0.570 0.889 0.556 CB 1.194 6 residues pruned to eliminate duplicates Z: 12 2.968 1.581 0.395 0.242 0.545 0.455 CB 1.002 Z: 6 3.244 1.490 0.345 0.539 0.600 0.400 O 1.162 Z: 12 6.258 1.736 0.386 0.302 0.818 0.636 CB 1.195 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.372 2.056 0.300 0.272 0.600 0.200 CB 1.218 Z: 6 6.683 1.944 0.176 0.486 0.800 0.600 N 1.658 13 residues pruned to eliminate duplicates Z: 6 3.315 1.543 0.192 0.258 1.000 0.600 CB 1.064 6 residues pruned to eliminate duplicates Z: 7 8.050 1.792 0.232 0.625 0.833 0.500 O 1.588 7 residues pruned to eliminate duplicates Z: 6 4.674 1.546 0.526 0.683 1.000 1.000 CB 0.749 5 residues pruned to eliminate duplicates Z: 6 3.753 1.877 0.545 0.326 0.600 0.600 CB 1.169 Z: 6 5.350 1.610 0.206 0.482 1.000 1.000 O 1.255 12 residues pruned to eliminate duplicates Z: 10 7.001 1.997 0.325 0.410 0.667 0.556 CB 1.455 10 residues pruned to eliminate duplicates Z: 9 9.079 1.992 0.512 0.434 0.750 0.375 CB 1.521 Z: 8 5.474 1.547 0.296 0.687 0.857 0.571 CB 1.015 Z: 9 5.197 1.542 0.116 0.747 0.875 0.500 CB 0.979 8 residues pruned to eliminate duplicates Z: 10 5.955 1.430 0.295 0.724 0.889 0.778 CB 0.985 10 residues pruned to eliminate duplicates Z: 7 3.848 1.659 -0.029 0.722 0.833 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 6 2.671 1.893 0.233 0.318 0.800 0.400 CB 0.783 6 residues pruned to eliminate duplicates Z: 7 5.832 1.825 0.126 0.496 1.000 0.333 CB 1.164 Z: 7 2.669 1.734 0.254 0.277 0.500 0.167 CB 1.290 5 residues pruned to eliminate duplicates Z: 7 3.919 1.737 -0.163 0.499 0.833 0.500 O 1.322 7 residues pruned to eliminate duplicates Z: 8 4.714 1.715 0.356 0.387 0.714 0.429 CB 1.209 8 residues pruned to eliminate duplicates Z: 17 9.151 1.686 0.515 0.378 0.812 0.438 CB 1.256 30 residues pruned to eliminate duplicates Z: 7 6.023 1.839 0.281 0.377 0.833 0.333 CB 1.428 7 residues pruned to eliminate duplicates Z: 9 7.061 2.103 0.204 0.292 0.750 0.250 CB 1.660 9 residues pruned to eliminate duplicates Z: 11 8.482 1.951 0.267 0.333 0.900 0.300 CB 1.447 11 residues pruned to eliminate duplicates Z: 10 7.181 2.025 0.057 0.319 0.889 0.333 CB 1.536 10 residues pruned to eliminate duplicates Z: 9 9.487 2.062 0.473 0.398 0.750 0.250 CB 1.639 9 residues pruned to eliminate duplicates Z: 16 6.398 1.721 0.158 0.301 0.733 0.467 CB 1.412 16 residues pruned to eliminate duplicates Z: 8 3.097 1.580 0.015 0.279 0.857 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 6 4.692 1.788 0.243 0.431 1.000 0.400 CB 1.014 Z: 8 4.734 1.477 0.844 0.258 0.714 0.000 O 1.214 Z: 7 5.968 1.702 0.040 0.511 1.000 0.833 N 1.362 Z: 9 8.242 2.224 -0.193 0.696 0.875 0.625 CB 1.551 8 residues pruned to eliminate duplicates Z: 10 16.435 2.268 0.349 0.881 1.000 0.778 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 14.969 2.358 0.460 0.632 0.778 0.444 CB 1.646 10 residues pruned to eliminate duplicates Z: 10 13.682 2.463 0.301 0.674 0.778 0.667 CB 1.558 10 residues pruned to eliminate duplicates Z: 12 11.971 2.370 0.152 0.624 0.818 0.545 CB 1.438 12 residues pruned to eliminate duplicates Z: 12 21.230 2.330 0.667 0.631 0.909 0.455 CB 1.603 13 residues pruned to eliminate duplicates Z: 7 8.729 2.039 1.305 0.548 0.500 0.167 CB 1.448 Z: 12 27.169 2.225 0.941 0.839 0.909 0.455 CB 1.557 13 residues pruned to eliminate duplicates Z: 13 24.515 2.370 0.571 0.723 0.917 0.667 CB 1.696 14 residues pruned to eliminate duplicates Z: 8 3.421 1.304 0.398 0.502 0.714 0.429 O 0.991 Z: 6 4.538 1.714 0.215 0.434 0.800 0.400 O 1.304 Z: 7 6.230 1.806 0.137 0.515 0.833 0.667 CB 1.464 4 residues pruned to eliminate duplicates Z: 7 5.728 1.741 -0.103 0.555 1.000 0.833 O 1.420 7 residues pruned to eliminate duplicates Z: 6 5.329 1.850 0.162 0.264 1.000 0.800 CB 1.450 Z: 6 7.006 1.862 0.381 0.383 1.000 0.800 O 1.379 19 residues pruned to eliminate duplicates Z: 11 10.704 1.780 0.474 0.732 0.900 0.500 CB 1.164 9 residues pruned to eliminate duplicates Z: 12 12.297 1.900 0.497 0.705 0.909 0.455 CB 1.191 12 residues pruned to eliminate duplicates Z: 10 10.918 2.042 0.238 0.602 0.778 0.667 CB 1.680 10 residues pruned to eliminate duplicates Z: 9 5.238 2.331 0.405 0.333 0.500 0.375 CB 1.357 9 residues pruned to eliminate duplicates Z: 8 9.887 2.360 0.197 0.418 0.857 0.571 CB 1.681 8 residues pruned to eliminate duplicates Z: 12 13.793 2.195 0.365 0.444 0.909 0.364 CB 1.617 12 residues pruned to eliminate duplicates Z: 12 13.384 2.301 0.198 0.403 0.818 0.636 CB 1.982 12 residues pruned to eliminate duplicates Z: 8 17.616 2.396 0.483 0.423 1.000 0.571 CB 2.030 8 residues pruned to eliminate duplicates Z: 12 9.933 2.253 0.080 0.362 0.727 0.545 N 1.962 12 residues pruned to eliminate duplicates Z: 8 16.580 2.212 0.592 0.626 0.857 0.143 N 1.843 10 residues pruned to eliminate duplicates Z: 9 11.988 2.130 0.243 0.626 1.000 0.250 O 1.423 9 residues pruned to eliminate duplicates Z: 14 9.679 1.993 0.677 0.275 0.692 0.231 N 1.497 14 residues pruned to eliminate duplicates Z: 11 9.203 2.049 0.452 0.368 0.700 0.200 N 1.611 Z: 12 6.346 1.906 0.437 0.440 0.636 0.364 O 1.168 11 residues pruned to eliminate duplicates Z: 9 17.288 2.172 0.396 0.853 1.000 0.750 O 1.490 12 residues pruned to eliminate duplicates Z: 9 14.884 2.163 0.280 0.862 1.000 0.875 O 1.396 9 residues pruned to eliminate duplicates Z: 13 13.446 1.982 0.410 0.763 0.833 0.750 CB 1.320 25 residues pruned to eliminate duplicates Z: 11 15.240 2.059 0.440 0.792 1.000 0.700 CB 1.257 11 residues pruned to eliminate duplicates Z: 12 10.106 1.915 0.425 0.459 0.818 0.455 N 1.422 12 residues pruned to eliminate duplicates Z: 15 8.884 1.951 0.656 0.542 0.500 0.143 CB 1.410 21 residues pruned to eliminate duplicates Z: 15 17.576 1.970 0.621 0.719 0.929 0.643 CB 1.299 15 residues pruned to eliminate duplicates Z: 10 9.319 2.036 0.892 0.496 0.556 0.111 CB 1.457 Z: 7 2.385 1.597 0.247 0.600 0.833 0.333 CB 0.533 7 residues pruned to eliminate duplicates Z: 7 10.986 1.975 0.344 0.681 1.000 0.667 CB 1.431 8 residues pruned to eliminate duplicates Z: 7 12.257 1.965 1.013 0.625 0.833 0.333 O 1.349 7 residues pruned to eliminate duplicates Z: 8 21.018 2.129 0.745 0.701 1.000 0.714 O 1.781 9 residues pruned to eliminate duplicates Z: 9 15.413 1.928 0.522 0.788 1.000 0.750 O 1.441 9 residues pruned to eliminate duplicates Z: 8 10.972 2.025 0.371 0.568 0.857 0.429 O 1.632 8 residues pruned to eliminate duplicates Z: 9 14.039 2.078 0.525 0.568 0.875 0.250 CB 1.677 9 residues pruned to eliminate duplicates Z: 7 15.075 2.183 0.706 0.599 0.833 0.333 CB 1.803 7 residues pruned to eliminate duplicates Z: 11 5.926 1.657 0.436 0.378 0.700 0.100 CB 1.281 9 residues pruned to eliminate duplicates 200 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 7 D: 6 E: 6 F: 6 G: 6 H: 10 I: 10 J: 6 K: 10 L: 9 M: 9 N: 8 O: 18 P: 11 Q: 8 R: 8 S: 13 T: 7 U: 10 V: 7 W: 7 CC for partial structure against native data = 12.92 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.661, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.649, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.642, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.638, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2003 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: 10 9.143 2.329 0.360 0.528 0.667 0.556 CB 1.405 B: 7 8.155 2.206 0.346 0.524 0.667 0.500 CB 1.642 C: 9 4.219 1.629 0.088 0.502 0.750 0.500 CB 1.120 D: 10 16.604 1.792 0.957 0.696 0.889 0.556 CB 1.484 E: 6 2.892 1.743 -0.051 0.298 0.800 0.800 CB 1.224 F: 7 8.938 2.261 0.767 0.477 0.667 0.667 CB 1.403 G: 10 4.904 1.969 0.299 0.277 0.667 0.556 CB 1.235 H: 7 11.330 2.133 0.766 0.535 0.667 0.333 N 1.779 I: 6 7.193 1.970 0.083 0.563 0.800 0.600 N 1.774 J: 9 5.452 1.674 0.454 0.365 0.875 0.500 CB 1.046 K: 6 4.442 2.036 0.081 0.338 0.600 0.400 O 1.794 6 1.454 1.649 0.976 0.741 0.800 0.800 CB 0.201 ? L: 10 10.782 1.873 0.609 0.815 1.000 0.889 CB 0.907 7 residues pruned to eliminate duplicates M: 6 8.555 1.920 0.951 0.622 0.600 0.600 N 1.518 N: 8 11.639 2.208 0.096 0.626 0.857 0.429 N 1.884 5 residues pruned to eliminate duplicates O: 9 4.154 1.908 0.023 0.345 0.625 0.625 CB 1.423 P: 11 8.622 2.007 0.231 0.641 0.900 0.500 CB 1.074 7 residues pruned to eliminate duplicates Q: 7 5.116 1.800 0.795 0.307 0.500 0.333 N 1.602 R: 7 6.881 1.818 0.611 0.559 0.833 0.500 CB 1.087 S: 7 5.605 2.185 -0.027 0.276 0.833 0.333 CB 1.663 T: 7 4.955 1.960 0.067 0.380 0.667 0.333 CB 1.649 7 residues pruned to eliminate duplicates U: 12 13.490 1.937 0.444 0.771 0.909 0.727 CB 1.258 9 residues pruned to eliminate duplicates V: 10 3.563 1.636 0.016 0.249 0.778 0.333 CB 1.225 10 residues pruned to eliminate duplicates W: 6 4.279 1.751 0.471 0.300 0.800 0.400 CB 1.161 X: 6 6.266 1.888 -0.077 0.464 1.000 0.600 CB 1.668 5 residues pruned to eliminate duplicates Y: 6 3.832 2.024 0.204 0.295 0.600 0.400 CB 1.474 Z: 7 6.125 1.789 0.252 0.495 0.833 0.667 CB 1.346 Z: 8 9.316 2.105 0.452 0.786 0.857 0.857 CB 1.045 Z: 7 6.083 2.153 0.365 0.514 0.667 0.500 CB 1.249 7 residues pruned to eliminate duplicates Z: 7 2.163 1.831 0.254 0.245 0.333 0.333 N 1.549 Z: 12 4.545 1.727 0.161 0.279 0.727 0.364 CB 1.206 Z: 6 2.026 1.467 0.105 0.103 0.800 0.600 CB 1.160 Z: 8 6.116 1.837 0.588 0.394 0.714 0.429 O 1.240 8 residues pruned to eliminate duplicates Z: 7 3.401 1.597 0.330 0.250 0.667 0.333 CB 1.307 Z: 6 3.513 1.388 0.458 0.576 0.800 0.200 N 0.902 6 1.593 1.335 -0.089 0.155 0.800 0.600 CB 1.118 ? Z: 18 14.745 1.939 0.707 0.468 0.706 0.294 CB 1.581 Z: 7 2.412 1.558 -0.147 0.380 0.667 0.500 O 1.264 Z: 7 4.529 1.730 0.423 0.589 0.833 0.333 CB 0.828 7 residues pruned to eliminate duplicates 7 1.551 1.600 0.257 0.448 0.667 0.333 CB 0.498 ? Z: 9 9.476 1.928 0.235 0.827 1.000 0.875 CB 1.060 9 residues pruned to eliminate duplicates Z: 7 5.750 1.698 0.102 0.541 1.000 0.667 CB 1.204 Z: 7 4.720 1.889 -0.033 0.462 0.833 0.500 CB 1.317 Z: 13 5.428 1.699 0.211 0.630 0.833 0.583 CB 0.809 13 residues pruned to eliminate duplicates Z: 12 5.201 1.609 0.224 0.313 0.727 0.273 CB 1.347 7 residues pruned to eliminate duplicates Z: 6 8.412 1.792 0.365 0.573 1.000 0.600 CB 1.433 Z: 6 5.253 1.512 0.245 0.753 0.800 0.600 CB 1.245 6 1.431 1.603 -0.218 0.330 0.800 0.400 CB 0.769 ? Z: 7 7.829 1.679 0.978 0.565 0.833 0.500 N 1.085 Z: 7 4.723 1.978 -0.010 0.363 0.667 0.500 CB 1.711 3 residues pruned to eliminate duplicates 6 0.491 1.223 0.115 0.100 0.600 0.200 N 0.448 ? Z: 15 5.754 1.834 0.338 0.238 0.643 0.214 CB 1.321 15 residues pruned to eliminate duplicates Z: 6 5.499 1.213 0.820 0.601 1.000 0.600 O 1.011 Z: 8 5.904 1.771 0.076 0.554 0.714 0.286 CB 1.556 Z: 8 4.412 1.810 -0.043 0.394 0.714 0.714 CB 1.508 9 residues pruned to eliminate duplicates Z: 12 3.463 1.634 0.126 0.174 0.636 0.273 N 1.322 Z: 8 8.053 2.137 0.265 0.644 0.857 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 7 6.654 1.939 0.521 0.406 0.667 0.333 N 1.525 Z: 6 2.869 1.624 0.087 0.610 0.800 0.800 CB 0.818 Z: 7 3.537 1.895 0.405 0.241 0.667 0.500 CB 1.098 Z: 10 5.776 1.862 0.665 0.322 0.556 0.556 CB 1.360 Z: 9 5.669 1.888 0.349 0.300 0.625 0.375 CB 1.575 6 residues pruned to eliminate duplicates Z: 6 7.670 1.451 1.242 0.567 0.800 0.600 CB 1.235 Z: 7 2.769 1.744 0.415 0.248 0.500 0.333 O 1.224 Z: 9 4.263 1.673 0.391 0.300 0.625 0.375 N 1.296 Z: 9 3.790 1.750 0.187 0.303 0.625 0.375 N 1.286 Z: 7 4.973 1.682 0.843 0.525 0.500 0.333 CB 1.278 Z: 7 3.079 1.554 0.229 0.372 0.833 0.500 CB 0.906 Z: 6 7.365 1.826 0.340 0.762 0.800 0.600 CB 1.333 6 1.604 1.349 -0.166 0.392 0.800 0.400 CB 0.894 ? Z: 7 3.536 1.506 0.215 0.605 0.833 0.833 CB 0.856 Z: 6 8.830 2.155 0.163 0.648 0.800 0.600 N 1.715 Z: 7 3.231 1.038 0.554 0.654 0.833 0.667 CB 0.851 Z: 8 2.283 1.457 0.395 0.223 0.571 0.429 N 1.028 Z: 7 4.210 1.883 0.460 0.206 0.500 0.333 O 1.772 Z: 6 4.267 1.671 0.198 0.285 1.000 0.600 O 1.214 Z: 9 5.168 1.440 0.466 0.418 0.750 0.500 CB 1.257 Z: 7 4.118 1.352 0.213 0.478 1.000 0.667 N 1.047 Z: 8 4.819 1.849 0.161 0.358 0.714 0.429 CB 1.385 8 residues pruned to eliminate duplicates Z: 10 5.384 1.791 0.463 0.199 0.667 0.333 CB 1.469 Z: 8 9.699 1.834 0.600 0.551 0.857 0.429 CB 1.386 8 residues pruned to eliminate duplicates Z: 11 8.431 1.718 0.385 0.405 0.900 0.400 N 1.376 Z: 6 2.509 2.192 0.063 0.274 0.400 0.000 CB 1.556 Z: 6 4.503 1.883 0.042 0.425 0.800 0.400 CB 1.387 Z: 6 3.606 1.768 0.389 0.364 0.600 0.400 O 1.266 5 residues pruned to eliminate duplicates Z: 8 3.971 1.922 0.444 0.208 0.571 0.571 CB 1.338 Z: 9 4.868 1.874 0.093 0.335 0.750 0.500 CB 1.342 10 residues pruned to eliminate duplicates Z: 7 4.886 1.712 0.161 0.363 0.833 0.667 N 1.395 Z: 12 7.063 1.677 0.727 0.291 0.727 0.545 CB 1.279 Z: 9 2.522 1.461 0.177 0.261 0.625 0.250 O 1.090 Z: 9 3.701 1.668 0.254 0.185 0.750 0.500 CB 1.218 8 residues pruned to eliminate duplicates Z: 9 2.219 1.364 0.216 0.443 0.875 0.625 CB 0.573 Z: 9 7.158 2.079 0.394 0.352 0.750 0.625 CB 1.366 Z: 6 2.875 1.439 0.257 0.455 0.600 0.600 N 1.240 6 1.843 1.549 0.113 0.141 0.600 0.200 O 1.242 ? Z: 7 10.982 1.729 0.593 0.764 1.000 0.667 CB 1.289 7 residues pruned to eliminate duplicates Z: 8 5.278 1.655 0.214 0.407 0.857 0.571 CB 1.276 Z: 6 3.858 1.615 -0.101 0.488 1.000 0.800 O 1.204 Z: 7 4.005 1.917 -0.123 0.377 0.833 0.333 CB 1.330 7 residues pruned to eliminate duplicates Z: 8 4.207 1.621 0.493 0.501 1.000 0.857 CB 0.656 Using tripeptides from previous cycle as seeds Z: 10 12.782 2.245 0.359 0.486 0.778 0.556 N 1.823 10 residues pruned to eliminate duplicates Z: 8 9.762 2.374 0.148 0.577 0.714 0.571 CB 1.760 8 residues pruned to eliminate duplicates Z: 12 6.397 2.141 0.391 0.357 0.545 0.273 CB 1.386 10 residues pruned to eliminate duplicates Z: 9 12.400 2.104 0.420 0.670 0.875 0.625 CB 1.433 13 residues pruned to eliminate duplicates Z: 10 15.438 2.012 0.427 0.774 1.000 0.778 CB 1.407 9 residues pruned to eliminate duplicates Z: 7 5.317 1.488 0.126 0.471 1.000 0.667 N 1.334 5 residues pruned to eliminate duplicates Z: 6 4.913 2.198 -0.193 0.403 1.000 0.600 CB 1.372 Z: 6 4.658 2.204 -0.184 0.356 1.000 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 7 5.844 1.690 0.258 0.574 0.833 0.667 CB 1.254 Z: 7 6.949 1.575 0.747 0.517 0.833 0.333 O 1.217 5 residues pruned to eliminate duplicates Z: 9 2.386 1.544 -0.066 0.388 0.625 0.500 CB 1.054 Z: 7 4.729 1.538 0.631 0.444 0.833 0.333 CB 0.979 7 residues pruned to eliminate duplicates Z: 6 3.239 1.430 0.628 0.485 0.600 0.400 CB 1.052 Z: 6 4.865 1.557 0.162 0.491 1.000 0.400 O 1.214 Z: 8 8.411 1.415 0.669 0.832 1.000 0.714 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 7.954 1.591 0.563 0.849 1.000 0.800 CB 1.061 6 residues pruned to eliminate duplicates Z: 10 6.556 1.823 0.283 0.405 0.667 0.667 CB 1.549 9 residues pruned to eliminate duplicates Z: 8 5.273 1.690 0.566 0.337 0.714 0.714 CB 1.259 11 residues pruned to eliminate duplicates Z: 9 5.562 1.570 0.192 0.546 0.875 0.375 O 1.147 13 residues pruned to eliminate duplicates 6 1.090 1.582 -0.042 0.122 0.600 0.600 CB 0.862 ? Z: 7 4.410 1.585 0.913 0.446 0.667 0.500 CB 0.941 Z: 8 8.363 1.894 0.802 0.763 0.714 0.429 CB 1.027 7 residues pruned to eliminate duplicates Z: 8 5.837 1.874 0.052 0.710 0.714 0.429 CB 1.294 8 residues pruned to eliminate duplicates Z: 14 3.530 1.628 0.352 0.293 0.538 0.154 CB 1.042 14 residues pruned to eliminate duplicates Z: 17 4.329 1.527 0.128 0.236 0.750 0.250 CB 1.137 14 residues pruned to eliminate duplicates Z: 7 2.150 1.097 0.698 0.633 1.000 0.500 CB 0.416 Z: 6 6.042 1.797 0.575 0.485 0.800 0.400 CB 1.212 Z: 11 12.831 2.223 0.175 0.718 0.900 0.700 CB 1.418 18 residues pruned to eliminate duplicates Z: 8 17.454 2.166 0.679 0.856 0.857 0.857 CB 1.560 9 residues pruned to eliminate duplicates Z: 9 8.024 2.296 0.511 0.535 0.500 0.250 CB 1.580 9 residues pruned to eliminate duplicates Z: 14 11.915 2.034 0.394 0.584 0.769 0.538 CB 1.398 17 residues pruned to eliminate duplicates Z: 9 19.572 2.340 0.794 0.792 0.875 0.500 CB 1.458 9 residues pruned to eliminate duplicates Z: 14 7.889 2.081 0.501 0.469 0.538 0.231 CB 1.342 14 residues pruned to eliminate duplicates Z: 13 8.616 2.198 0.304 0.287 0.667 0.417 CB 1.654 13 residues pruned to eliminate duplicates Z: 12 8.978 2.125 0.200 0.398 0.636 0.273 CB 1.858 12 residues pruned to eliminate duplicates Z: 12 17.288 2.102 0.585 0.577 0.818 0.273 O 1.776 14 residues pruned to eliminate duplicates Z: 9 2.854 1.170 0.430 0.418 0.750 0.625 N 0.876 Z: 6 4.558 1.313 0.485 0.408 1.000 0.800 CA 1.151 8 residues pruned to eliminate duplicates Z: 7 2.654 1.492 0.430 0.138 0.667 0.333 CB 1.195 Z: 11 3.698 1.726 0.451 0.531 0.500 0.100 CB 0.906 11 residues pruned to eliminate duplicates Z: 11 10.144 1.961 0.617 0.349 0.700 0.100 CB 1.702 10 residues pruned to eliminate duplicates Z: 8 8.269 1.794 0.532 0.818 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 10 16.240 2.151 0.683 0.550 0.778 0.444 N 1.831 11 residues pruned to eliminate duplicates Z: 9 13.976 1.876 0.392 0.808 1.000 0.625 O 1.446 9 residues pruned to eliminate duplicates Z: 13 11.903 1.912 0.583 0.709 0.667 0.500 CB 1.409 13 residues pruned to eliminate duplicates Z: 11 8.834 1.878 0.598 0.353 0.900 0.500 CB 1.213 Z: 12 15.195 1.969 0.480 0.772 0.909 0.545 CB 1.360 23 residues pruned to eliminate duplicates Z: 9 5.916 1.839 0.473 0.546 0.875 0.500 CB 0.844 Z: 12 12.799 1.952 0.486 0.743 0.818 0.545 CB 1.307 21 residues pruned to eliminate duplicates Z: 9 5.657 1.679 0.118 0.524 1.000 0.625 CB 1.040 Z: 10 6.663 1.542 0.231 0.698 0.778 0.556 N 1.255 9 residues pruned to eliminate duplicates Z: 7 5.821 1.678 0.155 0.777 0.833 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 8 2.480 1.808 -0.213 0.486 0.714 0.286 CB 0.936 8 residues pruned to eliminate duplicates Z: 9 16.510 2.078 0.958 0.511 0.750 0.375 CB 1.892 21 residues pruned to eliminate duplicates Z: 9 6.402 2.004 0.132 0.479 0.625 0.250 CB 1.631 9 residues pruned to eliminate duplicates Z: 9 10.564 2.116 0.385 0.393 0.750 0.375 O 1.904 15 residues pruned to eliminate duplicates Z: 9 18.889 2.084 0.596 0.746 1.000 0.750 CB 1.611 12 residues pruned to eliminate duplicates Z: 10 16.214 2.017 0.341 0.705 1.000 0.667 O 1.658 9 residues pruned to eliminate duplicates Z: 9 12.702 2.041 0.604 0.626 0.750 0.500 O 1.625 9 residues pruned to eliminate duplicates Z: 7 3.613 1.922 0.353 0.264 0.667 0.333 O 1.114 7 residues pruned to eliminate duplicates Z: 8 7.561 1.728 0.233 0.784 1.000 0.571 CB 1.044 Z: 6 5.690 1.670 0.258 0.666 0.800 0.400 CB 1.299 6 residues pruned to eliminate duplicates Z: 6 4.541 1.905 -0.062 0.508 0.800 0.600 N 1.408 173 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 6 D: 7 E: 6 F: 9 G: 9 H: 6 I: 9 J: 7 K: 12 L: 9 M: 9 N: 7 O: 11 P: 10 Q: 11 R: 8 S: 16 CC for partial structure against native data = 11.94 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.554, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.633, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.655, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.643, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.636, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.727 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) 2048 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: 12 9.075 2.021 0.200 0.708 1.000 0.636 CB 0.934 B: 8 3.061 1.755 0.226 0.211 0.714 0.286 CB 1.059 C: 6 2.180 1.671 -0.151 0.570 1.000 0.400 CB 0.642 7 1.767 1.570 1.286 0.190 0.333 0.333 CB 0.874 ? D: 9 6.202 1.620 0.577 0.669 0.750 0.500 N 0.979 E: 8 11.007 2.284 0.109 0.721 1.000 0.857 CB 1.345 F: 8 7.575 2.365 0.068 0.704 0.857 0.857 CB 1.098 G: 9 10.764 2.194 0.179 0.800 0.875 0.875 CB 1.294 8 residues pruned to eliminate duplicates H: 6 8.947 1.889 0.219 0.709 1.000 0.400 N 1.437 I: 7 6.400 1.872 0.077 0.670 0.833 0.833 CB 1.330 J: 7 3.355 1.934 -0.291 0.279 0.833 0.500 CB 1.538 K: 11 10.931 2.014 0.204 0.753 0.900 0.600 CB 1.264 12 residues pruned to eliminate duplicates L: 6 2.829 1.809 -0.283 0.559 0.800 0.400 CB 1.151 M: 6 5.392 2.074 -0.280 0.494 1.000 0.400 CB 1.625 6 residues pruned to eliminate duplicates N: 10 5.850 1.860 0.671 0.305 0.556 0.111 CB 1.404 O: 10 11.690 2.085 0.507 0.617 0.889 0.556 CB 1.249 10 residues pruned to eliminate duplicates P: 7 2.954 1.859 -0.040 0.333 0.500 0.167 CB 1.624 Q: 7 4.956 1.667 0.341 0.407 0.833 0.667 CB 1.197 R: 6 5.778 1.916 -0.193 0.706 1.000 0.800 CB 1.386 S: 7 3.391 1.457 0.721 0.235 0.667 0.333 N 1.127 7 residues pruned to eliminate duplicates T: 7 3.361 1.921 -0.237 0.323 0.833 0.667 CB 1.366 7 residues pruned to eliminate duplicates U: 8 8.849 1.963 0.498 0.454 0.714 0.429 N 1.669 10 residues pruned to eliminate duplicates V: 9 2.748 1.842 0.296 0.197 0.500 0.375 CB 1.167 6 1.362 1.826 -0.151 0.100 0.600 0.600 CB 1.092 ? W: 7 5.348 1.786 0.763 0.350 0.667 0.333 CB 1.224 X: 8 3.038 1.804 0.489 0.165 0.571 0.286 CB 1.125 Y: 8 11.768 2.346 0.298 0.796 1.000 0.857 CB 1.126 7 residues pruned to eliminate duplicates 6 1.226 1.617 0.479 0.100 0.600 0.200 CB 0.637 ? Z: 7 10.032 1.544 1.053 0.722 1.000 0.667 N 1.057 Z: 8 5.091 1.317 0.375 0.640 1.000 0.429 N 0.933 Z: 12 14.791 2.142 0.116 0.478 1.000 0.364 O 1.908 Z: 7 3.940 1.867 0.261 0.331 0.833 0.500 CB 0.986 Z: 11 12.076 2.084 0.434 0.588 0.800 0.300 CB 1.469 13 residues pruned to eliminate duplicates Z: 8 3.716 1.971 -0.155 0.334 0.714 0.571 CB 1.416 7 1.424 1.460 0.997 0.497 0.500 0.333 CB 0.400 ? Z: 8 3.982 1.552 0.306 0.443 0.571 0.429 O 1.378 3 residues pruned to eliminate duplicates Z: 8 4.345 1.778 0.478 0.335 0.571 0.286 CB 1.309 Z: 8 5.689 1.859 0.466 0.401 0.571 0.286 N 1.532 Z: 7 3.849 2.068 0.896 0.398 0.333 0.167 CB 1.339 7 residues pruned to eliminate duplicates Z: 6 6.221 1.886 0.472 0.350 0.800 0.600 CA 1.474 Z: 6 4.031 1.982 -0.333 0.634 1.000 0.600 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 4.527 2.016 -0.088 0.728 0.833 0.500 CB 0.983 6 1.491 1.377 0.654 0.237 0.600 0.200 CB 0.662 ? Z: 10 4.719 1.570 0.577 0.273 0.778 0.333 CB 1.057 Z: 9 4.198 1.591 0.449 0.316 0.625 0.250 CB 1.263 Z: 8 4.538 1.792 0.060 0.701 0.714 0.714 CB 1.053 8 residues pruned to eliminate duplicates Z: 6 4.738 1.978 0.087 0.563 0.800 0.600 CB 1.160 Z: 8 12.742 1.994 0.488 0.528 0.857 0.429 N 1.842 Z: 8 4.231 1.376 0.533 0.405 0.714 0.429 O 1.173 Z: 13 7.492 1.648 0.461 0.387 0.750 0.167 N 1.349 6 1.103 1.824 0.371 0.297 0.600 0.400 CB 0.413 ? Z: 13 4.188 1.560 0.506 0.193 0.583 0.250 CB 1.273 Z: 6 2.628 1.661 -0.281 0.695 0.800 0.400 CB 1.030 Z: 7 7.765 1.748 0.923 0.396 0.833 0.333 N 1.263 Z: 9 7.512 1.822 0.241 0.592 1.000 0.625 CB 1.076 8 residues pruned to eliminate duplicates Z: 9 4.456 1.814 0.478 0.192 0.625 0.375 CB 1.358 Z: 7 10.429 2.387 0.387 0.780 0.667 0.500 CB 1.507 7 residues pruned to eliminate duplicates Z: 12 6.515 1.886 0.211 0.273 0.818 0.182 N 1.360 Z: 8 3.920 1.411 0.324 0.458 0.857 0.429 CB 0.966 Z: 7 3.103 1.379 -0.056 0.330 1.000 0.500 CB 1.171 Z: 9 3.775 1.822 0.308 0.211 0.625 0.375 CB 1.261 Z: 8 6.380 1.611 0.361 0.449 0.857 0.429 O 1.352 Z: 7 5.020 1.673 0.083 0.540 0.833 0.667 CB 1.306 6 1.673 1.632 0.211 0.167 0.600 0.400 CB 0.946 ? Z: 6 5.262 1.449 0.598 0.727 0.800 0.800 CB 1.035 Z: 8 6.038 1.828 0.505 0.469 1.000 0.429 N 0.856 Z: 7 6.730 2.035 0.001 0.517 0.833 0.500 CB 1.593 Z: 6 3.967 1.805 -0.196 0.538 1.000 0.600 CB 1.178 Z: 6 2.204 1.950 0.222 0.286 0.400 0.400 CB 1.315 Z: 6 5.424 1.864 0.180 0.785 1.000 0.600 CB 0.858 Z: 7 2.190 1.695 0.025 0.319 0.500 0.333 CB 1.257 Z: 6 4.696 1.631 0.289 0.401 0.800 0.400 CB 1.385 7 residues pruned to eliminate duplicates Z: 6 2.296 1.354 0.064 0.317 1.000 0.400 O 0.872 Z: 9 5.057 1.738 0.173 0.403 0.750 0.375 CB 1.294 Z: 6 2.705 1.818 -0.067 0.635 0.800 0.600 CB 0.785 Z: 7 7.682 1.421 1.068 0.630 1.000 0.500 O 0.944 Z: 7 2.955 1.832 0.207 0.246 0.500 0.500 N 1.463 7 residues pruned to eliminate duplicates Z: 12 2.822 1.317 0.165 0.173 0.818 0.273 CB 1.007 6 0.426 1.057 0.089 0.551 0.800 0.600 CB 0.197 ? Z: 7 5.266 1.686 0.245 0.491 0.833 0.500 O 1.240 Z: 8 2.149 1.146 0.974 0.276 0.571 0.286 N 0.809 Z: 6 3.461 1.760 0.177 0.268 0.800 0.200 O 1.217 Z: 11 6.141 1.598 0.605 0.325 0.700 0.200 O 1.311 Z: 7 2.182 1.497 -0.009 0.421 0.833 0.333 N 0.782 Z: 6 2.115 1.738 -0.147 0.356 0.600 0.400 CB 1.242 Z: 9 3.442 1.633 -0.152 0.641 0.875 0.750 CB 0.880 9 residues pruned to eliminate duplicates Z: 7 2.384 1.156 0.383 0.328 0.833 0.333 O 0.882 Z: 10 3.621 1.473 0.496 0.256 0.667 0.111 CB 1.088 Z: 8 2.385 1.275 0.383 0.344 0.857 0.429 CB 0.707 Z: 12 9.676 1.907 0.513 0.331 0.818 0.364 CB 1.487 12 residues pruned to eliminate duplicates Z: 7 6.404 1.590 0.262 0.704 0.833 0.667 CB 1.298 Z: 9 3.595 1.646 0.229 0.359 0.750 0.625 CB 0.976 6 1.998 1.467 0.189 0.113 0.800 0.200 O 1.044 ? Z: 7 2.516 1.930 -0.127 0.372 0.500 0.333 CB 1.397 Z: 7 2.637 1.370 0.694 0.273 0.667 0.333 CB 0.901 Z: 12 4.790 1.693 0.179 0.324 0.727 0.545 CB 1.208 Z: 11 2.940 1.653 0.140 0.258 0.700 0.400 CB 0.930 11 residues pruned to eliminate duplicates Z: 10 3.272 1.518 0.343 0.203 0.667 0.222 CB 1.142 Z: 7 2.366 1.864 -0.217 0.260 0.833 0.500 CB 1.046 Z: 7 4.956 1.324 0.860 0.471 0.833 0.500 CB 1.016 Z: 7 5.700 2.220 -0.042 0.279 0.833 0.333 CB 1.685 7 residues pruned to eliminate duplicates Z: 9 2.739 1.562 0.385 0.063 0.625 0.250 CB 1.273 Using tripeptides from previous cycle as seeds Z: 6 4.994 1.320 0.555 0.529 1.000 0.600 CB 1.058 Z: 9 12.450 2.213 0.496 0.663 0.875 0.625 CB 1.307 21 residues pruned to eliminate duplicates Z: 11 16.198 2.046 0.474 0.694 1.000 0.600 CB 1.423 11 residues pruned to eliminate duplicates Z: 13 8.742 1.999 0.487 0.407 0.583 0.250 CB 1.604 13 residues pruned to eliminate duplicates Z: 13 12.968 1.993 0.764 0.649 0.750 0.500 CB 1.236 Z: 11 8.805 2.012 0.470 0.617 0.800 0.500 CB 1.054 11 residues pruned to eliminate duplicates Z: 12 10.294 1.978 0.628 0.754 0.909 0.818 CB 0.845 23 residues pruned to eliminate duplicates Z: 14 22.250 2.066 0.542 0.942 1.000 0.846 CB 1.342 12 residues pruned to eliminate duplicates Z: 13 16.366 1.988 0.577 0.696 0.833 0.583 CB 1.512 13 residues pruned to eliminate duplicates Z: 6 6.349 1.914 0.288 0.708 0.800 0.200 CB 1.191 Z: 8 3.851 1.736 0.099 0.532 0.857 0.429 CB 0.862 6 residues pruned to eliminate duplicates Z: 6 5.897 1.880 0.018 0.576 1.000 0.200 CB 1.281 7 residues pruned to eliminate duplicates Z: 7 8.777 1.796 0.487 0.726 0.833 0.500 O 1.313 6 residues pruned to eliminate duplicates Z: 7 9.500 1.738 0.428 0.738 1.000 0.500 CB 1.262 8 residues pruned to eliminate duplicates Z: 11 5.852 1.542 0.546 0.559 0.600 0.500 N 1.222 6 residues pruned to eliminate duplicates Z: 7 4.849 1.319 0.507 0.508 1.000 0.667 CB 0.988 Z: 10 11.762 2.125 0.370 0.701 0.889 0.778 CB 1.261 10 residues pruned to eliminate duplicates Z: 9 13.173 2.294 0.290 0.849 1.000 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 9 11.624 2.239 0.379 0.529 0.750 0.375 CB 1.725 9 residues pruned to eliminate duplicates Z: 12 7.240 2.092 0.259 0.376 0.727 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 8 12.629 2.470 0.391 0.560 0.857 0.429 CB 1.529 8 residues pruned to eliminate duplicates Z: 9 16.193 2.309 0.123 0.804 1.000 1.000 CB 1.693 9 residues pruned to eliminate duplicates Z: 6 4.848 1.491 0.364 0.455 1.000 0.400 N 1.116 6 residues pruned to eliminate duplicates Z: 6 3.565 1.864 -0.001 0.556 0.600 0.400 CB 1.351 Z: 7 7.430 1.773 0.413 0.515 0.833 0.500 CB 1.431 5 residues pruned to eliminate duplicates Z: 6 7.602 1.745 0.646 0.389 0.800 0.400 CA 1.663 7 residues pruned to eliminate duplicates Z: 6 4.726 1.511 0.339 0.587 0.800 0.400 CA 1.201 6 residues pruned to eliminate duplicates Z: 12 4.717 1.727 0.552 0.380 0.727 0.545 CB 0.829 19 residues pruned to eliminate duplicates Z: 8 5.575 1.617 0.609 0.539 0.714 0.571 O 1.091 Z: 7 7.721 1.421 0.577 0.672 1.000 0.333 O 1.201 6 residues pruned to eliminate duplicates Z: 6 6.777 1.271 0.947 0.787 1.000 0.200 CB 0.952 Z: 6 3.709 1.337 0.557 0.445 1.000 0.400 CB 0.843 Z: 7 4.897 1.518 0.526 0.378 0.833 0.667 CB 1.181 6 residues pruned to eliminate duplicates Z: 9 10.457 1.961 0.739 0.443 0.750 0.125 CB 1.532 Z: 7 6.966 1.781 0.428 0.488 0.833 0.500 CB 1.358 6 residues pruned to eliminate duplicates Z: 9 7.668 1.743 0.788 0.482 0.625 0.125 O 1.417 9 residues pruned to eliminate duplicates Z: 9 11.395 2.023 0.363 0.526 0.875 0.625 N 1.627 Z: 6 12.749 2.075 0.610 0.688 1.000 0.600 CB 1.438 18 residues pruned to eliminate duplicates Z: 7 6.544 1.927 0.766 0.620 0.500 0.167 CB 1.402 7 residues pruned to eliminate duplicates Z: 9 6.477 2.045 0.400 0.500 0.625 0.250 N 1.280 9 residues pruned to eliminate duplicates Z: 9 8.098 1.827 0.353 0.457 0.750 0.250 N 1.613 Z: 6 5.201 1.785 0.266 0.603 0.600 0.600 N 1.556 Z: 8 6.899 1.684 0.344 0.803 1.000 0.714 CB 0.884 6 residues pruned to eliminate duplicates Z: 8 5.185 1.710 0.281 0.748 0.857 0.429 CB 0.837 8 residues pruned to eliminate duplicates Z: 8 3.570 1.597 0.069 0.684 0.857 0.286 CB 0.779 8 residues pruned to eliminate duplicates Z: 6 9.257 2.104 0.242 0.647 0.800 0.400 O 1.727 Z: 11 15.206 1.772 0.804 0.648 0.900 0.300 O 1.455 6 residues pruned to eliminate duplicates Z: 10 13.485 1.795 0.585 0.662 0.889 0.556 N 1.529 10 residues pruned to eliminate duplicates Z: 9 11.138 1.942 0.920 0.517 0.625 0.375 O 1.660 9 residues pruned to eliminate duplicates Z: 6 9.355 1.937 0.714 0.540 0.800 0.400 CB 1.514 6 residues pruned to eliminate duplicates Z: 11 13.764 1.781 0.585 0.697 0.900 0.700 N 1.432 10 residues pruned to eliminate duplicates Z: 7 3.427 1.730 0.141 0.220 0.667 0.333 CB 1.476 Z: 7 5.146 1.478 0.284 0.842 1.000 0.833 CB 0.825 6 residues pruned to eliminate duplicates Z: 6 3.818 1.654 0.005 0.800 0.800 0.600 CB 0.987 6 residues pruned to eliminate duplicates Z: 7 3.971 1.554 0.280 0.598 1.000 0.500 CB 0.742 7 residues pruned to eliminate duplicates Z: 17 6.981 1.770 0.119 0.326 0.875 0.500 CB 1.220 16 residues pruned to eliminate duplicates Z: 6 7.683 1.660 0.509 0.685 1.000 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 6 6.892 1.659 0.515 0.671 1.000 0.400 CB 1.048 6 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 13 E: 8 F: 7 G: 7 H: 8 I: 7 J: 6 K: 14 L: 7 M: 7 N: 9 O: 8 P: 9 Q: 7 R: 7 S: 8 T: 12 U: 15 CC for partial structure against native data = 11.70 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.575, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, 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. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.636, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.730 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 519 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.037 2.126 0.321 0.701 0.889 0.667 CB 1.227 B: 10 6.027 2.161 0.285 0.598 0.778 0.667 CB 0.847 C: 11 7.569 1.895 0.950 0.310 0.500 0.400 CB 1.599 D: 8 9.772 2.093 0.630 0.360 0.714 0.429 N 1.762 E: 6 7.972 1.789 0.161 0.712 1.000 0.800 N 1.417 F: 11 9.907 2.004 0.053 0.756 0.900 0.800 CB 1.314 G: 7 2.806 2.100 -0.137 0.240 0.500 0.333 CB 1.708 H: 6 2.219 1.417 -0.129 0.697 0.800 0.600 CB 0.840 I: 11 15.196 2.302 0.391 0.765 0.900 0.800 CB 1.317 J: 6 3.450 1.669 0.079 0.464 0.600 0.400 CA 1.481 K: 11 19.018 2.098 1.109 0.477 0.800 0.600 CB 1.741 9 residues pruned to eliminate duplicates L: 11 18.498 2.266 0.644 0.754 0.900 0.600 CB 1.392 11 residues pruned to eliminate duplicates M: 6 6.475 1.764 0.279 0.602 1.000 0.600 O 1.165 N: 7 6.771 2.238 0.076 0.320 0.667 0.333 CB 2.100 7 residues pruned to eliminate duplicates O: 6 10.131 2.189 0.566 0.580 0.800 0.400 CB 1.530 P: 10 5.550 1.749 0.266 0.426 0.778 0.556 CB 1.159 Q: 9 9.015 1.769 0.165 0.747 1.000 0.750 CB 1.240 6 residues pruned to eliminate duplicates R: 8 4.495 1.878 0.292 0.552 0.571 0.429 CB 1.164 8 residues pruned to eliminate duplicates S: 9 7.872 1.964 0.411 0.678 0.875 0.500 CB 0.975 T: 6 7.544 2.086 0.353 0.733 0.800 0.600 CB 1.211 U: 9 9.702 1.785 0.745 0.430 0.875 0.500 CB 1.353 8 residues pruned to eliminate duplicates V: 7 9.553 2.285 0.582 0.577 0.667 0.333 CB 1.503 W: 10 6.274 1.785 0.296 0.634 0.889 0.444 CB 0.897 X: 8 6.560 1.438 0.575 0.833 1.000 0.857 O 0.821 Y: 7 4.537 1.905 0.124 0.332 0.667 0.500 N 1.561 Z: 6 5.901 1.493 1.017 0.708 1.000 0.400 CB 0.726 Z: 6 4.065 1.631 0.181 0.734 0.800 0.800 CB 0.956 Z: 7 4.444 2.042 0.595 0.249 0.500 0.333 CB 1.488 9 residues pruned to eliminate duplicates Z: 9 13.030 1.896 0.801 0.513 0.875 0.375 O 1.522 Z: 8 14.920 2.076 0.369 0.845 1.000 0.714 CB 1.476 9 residues pruned to eliminate duplicates Z: 7 4.277 1.523 0.669 0.239 0.667 0.333 CB 1.394 Z: 10 6.712 1.799 0.461 0.584 0.889 0.556 CB 0.884 7 residues pruned to eliminate duplicates Z: 10 13.433 2.309 0.027 0.839 0.889 0.778 CB 1.587 10 residues pruned to eliminate duplicates Z: 9 14.262 2.442 0.348 0.641 0.875 0.750 CB 1.535 9 residues pruned to eliminate duplicates Z: 8 4.922 1.379 1.150 0.492 0.571 0.429 CB 1.106 Z: 8 3.542 1.746 -0.194 0.489 0.714 0.286 CB 1.348 Z: 6 2.875 1.816 0.302 0.269 0.600 0.200 CB 1.179 Z: 6 4.659 1.715 0.597 0.357 0.600 0.400 N 1.479 Z: 10 3.732 1.751 0.677 0.222 0.667 0.333 CB 0.881 Z: 8 2.858 1.475 0.128 0.335 0.714 0.143 N 1.088 Z: 10 3.141 1.377 0.299 0.418 0.667 0.444 CB 0.957 Z: 8 14.029 2.222 0.378 0.709 0.857 0.571 CB 1.670 15 residues pruned to eliminate duplicates Z: 7 5.149 1.818 0.745 0.379 0.667 0.500 CB 1.131 Z: 8 10.799 2.260 0.237 0.703 0.714 0.429 CB 1.699 8 residues pruned to eliminate duplicates Z: 6 4.761 1.525 0.209 0.855 1.000 0.800 O 0.852 Z: 6 3.162 1.778 0.309 0.505 0.600 0.600 O 1.008 7 1.661 1.244 0.280 0.233 0.667 0.667 CB 0.872 ? Z: 8 4.443 1.614 -0.021 0.404 0.857 0.714 CB 1.372 Z: 8 8.351 1.927 0.618 0.507 0.714 0.429 CB 1.408 Z: 7 2.552 1.619 0.024 0.300 1.000 0.667 CB 0.785 Z: 7 4.694 1.924 0.765 0.358 0.500 0.167 CB 1.315 7 residues pruned to eliminate duplicates 7 1.898 1.414 0.162 0.238 0.667 0.333 CB 0.960 ? Z: 8 2.883 1.559 0.458 0.180 0.571 0.143 CB 1.235 Z: 6 7.755 1.953 0.523 0.567 0.800 0.200 O 1.366 Z: 6 5.393 1.639 0.247 0.652 0.800 0.600 CB 1.281 Z: 7 2.654 1.455 0.208 0.204 0.833 0.500 O 1.050 Z: 8 17.708 2.159 0.713 0.659 0.857 0.429 CB 1.821 7 residues pruned to eliminate duplicates Z: 6 4.024 1.504 0.213 0.484 0.800 0.200 CB 1.253 Z: 7 2.742 1.424 0.559 0.326 0.833 0.667 CB 0.732 Z: 6 3.107 1.589 0.011 0.372 0.800 0.600 CB 1.241 Z: 6 6.256 1.607 0.581 0.807 1.000 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 7 4.536 1.469 0.428 0.801 0.667 0.500 CB 1.017 6 1.779 1.357 0.777 0.300 0.600 0.600 CB 0.687 ? Z: 12 2.759 1.539 0.190 0.194 0.545 0.364 CB 1.201 Z: 8 2.649 1.541 -0.049 0.417 0.714 0.429 CB 1.044 Z: 10 3.843 1.766 0.182 0.307 0.667 0.333 CB 1.140 Z: 7 5.067 1.503 0.392 0.350 0.833 0.333 N 1.397 Z: 9 2.957 1.620 0.069 0.204 0.875 0.500 CB 0.980 Z: 6 3.023 1.733 0.173 0.282 0.800 0.600 CB 1.063 Z: 7 3.233 1.604 0.090 0.402 0.667 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 6 5.976 1.865 0.495 0.297 0.800 0.400 N 1.504 Z: 9 3.772 1.650 0.150 0.311 0.625 0.375 CB 1.386 7 residues pruned to eliminate duplicates Z: 7 3.677 1.381 0.414 0.559 0.667 0.500 N 1.089 Z: 8 4.326 1.431 0.565 0.303 0.714 0.429 CB 1.272 Z: 10 4.495 1.857 0.471 0.178 0.667 0.333 CB 1.213 Z: 10 5.325 1.699 0.596 0.340 0.778 0.556 CB 1.003 Z: 9 5.405 1.908 0.382 0.328 0.625 0.250 N 1.400 Z: 7 2.702 1.371 0.081 0.497 0.667 0.500 CB 1.119 Z: 8 3.167 1.607 0.111 0.547 0.714 0.714 CB 0.897 Z: 6 3.240 1.108 0.408 0.850 1.000 0.800 O 0.688 6 1.571 1.338 0.173 0.249 0.600 0.200 N 0.997 ? Z: 8 7.075 1.702 0.583 0.372 0.857 0.429 CB 1.328 Z: 6 3.103 1.465 0.187 0.466 0.800 0.400 CB 1.033 6 1.455 1.467 0.276 0.294 0.400 0.400 CB 1.095 ? Z: 6 2.741 1.327 0.300 0.293 0.800 0.200 O 1.120 Z: 6 2.111 1.410 -0.080 0.480 0.600 0.600 N 1.237 Z: 8 2.600 1.676 0.295 0.093 0.571 0.286 O 1.336 7 residues pruned to eliminate duplicates Z: 7 3.443 1.544 0.163 0.324 0.833 0.667 O 1.140 Z: 6 6.804 1.754 0.332 0.379 1.000 0.000 O 1.482 Z: 7 3.355 1.330 0.392 0.336 0.833 0.500 O 1.061 Z: 7 3.667 1.455 0.468 0.281 0.833 0.333 N 1.077 Z: 6 2.427 1.686 0.152 0.286 0.600 0.400 CB 1.184 Z: 6 3.455 1.694 -0.236 0.707 1.000 0.800 CB 0.989 7 1.055 1.106 0.403 0.119 0.667 0.167 CB 0.672 ? Z: 7 2.869 1.645 -0.083 0.273 1.000 0.333 CB 1.004 6 residues pruned to eliminate duplicates Z: 10 4.619 1.415 0.177 0.348 0.889 0.444 O 1.226 Z: 8 3.186 1.472 0.408 0.210 0.714 0.286 N 1.146 Z: 7 2.506 1.355 0.003 0.299 0.833 0.333 CB 1.131 7 residues pruned to eliminate duplicates Z: 6 2.701 1.404 0.216 0.349 0.800 0.600 O 1.042 6 1.371 1.202 -0.169 0.331 0.800 0.400 CB 0.923 ? Z: 10 6.435 1.964 0.041 0.431 0.667 0.111 O 1.690 30 residues pruned to eliminate duplicates Z: 11 6.786 1.510 0.786 0.643 0.800 0.400 CB 0.870 Using tripeptides from previous cycle as seeds Z: 7 7.193 1.684 0.324 0.451 1.000 0.667 CB 1.386 Z: 8 4.520 1.407 0.568 0.292 0.857 0.286 CB 1.141 Z: 9 9.717 1.682 0.369 0.714 0.875 0.500 CB 1.404 Z: 9 8.755 1.678 0.655 0.525 0.750 0.250 CB 1.450 8 residues pruned to eliminate duplicates Z: 6 5.100 1.571 0.570 0.520 0.800 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 8 7.622 1.966 0.300 0.310 0.857 0.286 CB 1.625 10 residues pruned to eliminate duplicates Z: 9 4.624 1.336 0.536 0.282 0.875 0.375 N 1.164 6 residues pruned to eliminate duplicates 6 1.543 1.631 0.280 0.257 0.400 0.000 CB 1.092 ? Z: 6 3.743 1.594 0.641 0.298 0.600 0.600 CB 1.336 4 residues pruned to eliminate duplicates Z: 8 3.634 1.371 0.456 0.462 0.857 0.286 CB 0.835 Z: 6 3.838 1.379 0.796 0.196 1.000 0.200 O 0.996 Z: 7 5.830 1.692 0.457 0.336 0.833 0.167 CB 1.386 6 1.597 1.423 0.375 0.430 0.600 0.600 CB 0.654 ? Z: 11 20.798 2.327 0.357 0.814 0.900 0.500 O 1.760 10 residues pruned to eliminate duplicates Z: 13 18.441 2.255 0.278 0.789 0.917 0.667 CB 1.563 14 residues pruned to eliminate duplicates Z: 14 19.718 2.101 0.485 0.784 0.923 0.692 CB 1.479 11 residues pruned to eliminate duplicates Z: 14 18.801 2.126 0.272 0.802 1.000 0.769 CB 1.480 14 residues pruned to eliminate duplicates Z: 14 15.442 2.108 0.390 0.763 0.846 0.615 CB 1.367 14 residues pruned to eliminate duplicates Z: 8 9.078 2.333 0.425 0.484 0.714 0.286 CB 1.468 8 residues pruned to eliminate duplicates Z: 12 19.179 2.218 0.402 0.768 0.909 0.364 CB 1.613 12 residues pruned to eliminate duplicates Z: 12 11.781 2.083 0.574 0.506 0.727 0.364 CB 1.481 12 residues pruned to eliminate duplicates Z: 14 15.545 2.112 0.534 0.595 0.846 0.615 CB 1.436 15 residues pruned to eliminate duplicates Z: 11 17.709 2.194 0.717 0.889 0.900 0.900 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 12.381 2.079 0.496 0.723 0.800 0.600 CB 1.287 11 residues pruned to eliminate duplicates Z: 9 10.902 2.081 1.053 0.648 0.625 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 6 8.754 2.130 0.255 0.659 0.800 0.400 CB 1.579 6 residues pruned to eliminate duplicates Z: 7 7.205 1.998 0.361 0.724 0.667 0.333 CB 1.326 7 residues pruned to eliminate duplicates Z: 6 4.820 1.964 -0.028 0.653 0.800 0.400 CB 1.225 6 residues pruned to eliminate duplicates Z: 8 4.175 1.665 0.149 0.379 0.714 0.429 O 1.314 Z: 10 4.801 1.342 0.231 0.620 0.889 0.444 CB 0.974 7 residues pruned to eliminate duplicates Z: 11 15.730 1.987 0.645 0.744 0.800 0.700 CB 1.529 10 residues pruned to eliminate duplicates Z: 10 11.848 2.077 0.281 0.746 0.778 0.444 CB 1.532 10 residues pruned to eliminate duplicates Z: 7 6.959 2.388 0.136 0.608 0.500 0.500 O 1.889 7 residues pruned to eliminate duplicates Z: 12 10.253 2.007 0.078 0.661 0.818 0.364 CB 1.504 12 residues pruned to eliminate duplicates Z: 8 13.398 2.517 0.348 0.526 0.714 0.429 CB 2.035 8 residues pruned to eliminate duplicates Z: 10 9.677 2.140 0.370 0.418 0.778 0.556 CB 1.541 10 residues pruned to eliminate duplicates Z: 9 11.664 2.304 0.414 0.536 0.750 0.750 CB 1.630 9 residues pruned to eliminate duplicates Z: 9 5.746 1.848 0.020 0.452 0.875 0.375 CB 1.293 Z: 6 7.091 1.691 0.421 0.640 1.000 0.600 O 1.158 6 residues pruned to eliminate duplicates Z: 9 3.492 1.375 0.481 0.495 0.750 0.250 CB 0.813 7 residues pruned to eliminate duplicates Z: 6 3.485 1.463 1.071 0.507 0.600 0.400 CB 0.851 6 residues pruned to eliminate duplicates Z: 6 8.066 2.254 0.774 0.431 0.800 0.400 CB 1.211 15 residues pruned to eliminate duplicates Z: 7 7.633 1.809 0.294 0.522 1.000 0.500 CB 1.302 8 residues pruned to eliminate duplicates Z: 7 5.180 1.419 0.688 0.615 0.667 0.500 CB 1.188 Z: 6 3.077 1.470 0.945 0.602 0.600 0.000 CB 0.728 6 residues pruned to eliminate duplicates Z: 6 2.438 1.458 0.676 0.387 0.400 0.400 N 1.257 Z: 6 3.452 1.544 0.332 0.369 1.000 0.400 CB 0.864 Z: 8 10.285 1.904 0.311 0.629 0.857 0.571 CB 1.610 9 residues pruned to eliminate duplicates Z: 10 8.411 1.643 0.862 0.545 0.889 0.556 CB 0.987 9 residues pruned to eliminate duplicates Z: 7 5.986 1.772 0.468 0.543 0.667 0.333 N 1.351 7 residues pruned to eliminate duplicates Z: 6 4.876 1.964 0.750 0.322 0.600 0.400 CB 1.286 Z: 6 8.344 1.888 0.580 0.702 1.000 0.400 O 1.041 Z: 7 14.353 1.931 0.737 0.595 1.000 0.000 O 1.594 6 residues pruned to eliminate duplicates Z: 7 12.775 1.985 0.554 0.625 1.000 0.500 CB 1.503 7 residues pruned to eliminate duplicates Z: 8 10.528 2.019 0.422 0.588 0.857 0.429 N 1.487 8 residues pruned to eliminate duplicates Z: 12 10.195 1.885 0.515 0.520 0.727 0.545 N 1.451 19 residues pruned to eliminate duplicates Z: 10 13.457 1.759 0.969 0.531 0.889 0.556 O 1.414 Z: 6 8.300 2.050 0.393 0.466 0.800 0.400 CB 1.683 6 residues pruned to eliminate duplicates Z: 7 4.746 2.058 0.448 0.219 0.667 0.500 CB 1.356 7 residues pruned to eliminate duplicates Z: 6 9.932 2.256 0.236 0.468 1.000 0.800 CB 1.647 6 residues pruned to eliminate duplicates Z: 9 4.511 1.467 0.395 0.440 0.875 0.500 CB 0.948 Z: 6 4.505 1.467 0.209 0.776 1.000 1.000 CB 0.890 6 residues pruned to eliminate duplicates Z: 12 6.505 1.832 0.187 0.308 0.818 0.636 CB 1.365 5 residues pruned to eliminate duplicates Z: 7 3.500 1.511 0.238 0.560 0.667 0.500 CB 1.081 7 residues pruned to eliminate duplicates Z: 11 5.820 1.871 0.018 0.313 0.900 0.300 CB 1.322 10 residues pruned to eliminate duplicates Z: 6 5.781 1.606 0.361 0.406 1.000 0.800 N 1.305 6 residues pruned to eliminate duplicates Z: 8 5.202 1.960 -0.164 0.406 0.857 0.571 O 1.546 7 residues pruned to eliminate duplicates 173 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 11 F: 7 G: 8 H: 11 I: 7 J: 7 K: 13 L: 6 M: 9 N: 13 O: 11 P: 9 Q: 9 R: 18 S: 8 CC for partial structure against native data = 12.10 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.568, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.662, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.676, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.660, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2071 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: 13 16.102 2.325 0.268 0.717 0.917 0.583 CB 1.414 B: 9 12.045 2.555 0.434 0.774 0.750 0.500 CB 1.216 9 residues pruned to eliminate duplicates C: 7 3.776 1.765 0.603 0.192 0.500 0.167 CB 1.574 D: 9 3.081 2.121 0.577 0.173 0.375 0.375 CB 1.292 E: 12 3.643 1.781 0.079 0.238 0.545 0.545 CB 1.420 F: 6 6.183 1.926 0.494 0.286 0.800 0.600 CB 1.529 G: 6 15.369 2.283 0.588 0.679 1.000 0.600 CB 1.608 H: 10 20.620 2.482 0.507 0.696 0.889 0.778 CB 1.729 12 residues pruned to eliminate duplicates I: 8 3.731 1.979 0.336 0.211 0.429 0.286 CB 1.749 J: 7 2.069 1.432 0.079 0.242 0.667 0.500 O 1.105 K: 7 7.833 1.578 0.343 0.830 0.833 0.833 CB 1.361 L: 7 9.406 1.711 0.619 0.598 1.000 0.833 N 1.263 M: 8 5.560 1.597 0.385 0.643 0.714 0.571 CB 1.164 7 residues pruned to eliminate duplicates N: 6 5.359 1.800 0.795 0.478 0.600 0.400 CB 1.265 O: 8 4.980 1.979 0.239 0.198 0.714 0.571 CB 1.539 P: 6 3.274 1.758 -0.198 0.437 0.800 0.600 O 1.385 Q: 8 7.593 1.957 0.419 0.702 0.857 0.714 CB 1.004 R: 6 5.625 1.977 0.169 0.442 0.800 0.600 CB 1.445 S: 7 4.928 1.920 0.279 0.384 0.833 0.500 CB 1.112 T: 8 5.512 1.611 0.481 0.573 0.714 0.286 CB 1.139 5 residues pruned to eliminate duplicates U: 6 5.091 1.964 0.416 0.490 0.600 0.400 CB 1.379 V: 8 6.886 1.736 0.301 0.535 0.857 0.571 CB 1.298 W: 7 6.272 1.248 0.669 0.691 1.000 0.500 CA 1.032 X: 10 3.326 1.657 0.158 0.248 0.667 0.333 CB 1.159 Y: 6 4.840 1.453 0.179 0.802 1.000 0.600 O 0.970 Z: 9 5.671 1.666 0.186 0.590 0.750 0.375 CB 1.242 Z: 9 5.246 1.970 0.601 0.509 0.375 0.250 N 1.554 Z: 9 5.314 1.571 0.326 0.425 0.750 0.250 CB 1.301 Z: 6 2.809 1.453 0.141 0.335 0.800 0.400 CB 1.135 Z: 6 3.757 1.778 0.001 0.772 0.600 0.600 CB 1.237 Z: 9 15.283 1.823 0.426 0.831 1.000 0.750 CB 1.562 Z: 6 11.480 1.823 0.799 0.725 1.000 0.600 CB 1.278 Z: 6 3.526 1.749 0.246 0.596 0.800 0.600 CB 0.825 Z: 6 3.094 2.038 0.114 0.613 0.400 0.400 CB 1.369 Z: 8 7.047 1.827 0.774 0.457 0.714 0.429 CB 1.203 6 1.610 1.580 0.133 0.348 0.400 0.400 CB 1.186 ? Z: 9 5.941 1.747 0.425 0.418 0.625 0.375 N 1.472 Z: 7 3.200 1.833 0.722 0.374 0.500 0.333 CB 0.947 Z: 11 5.458 1.631 0.228 0.429 0.800 0.400 CB 1.159 Z: 6 4.555 1.704 0.442 0.422 0.800 0.400 CB 1.124 Z: 6 3.011 1.401 0.441 0.447 0.800 0.600 N 0.880 Z: 9 4.065 1.532 0.494 0.185 0.875 0.250 N 1.048 Z: 7 4.505 1.810 1.097 0.152 0.667 0.167 CB 1.115 5 residues pruned to eliminate duplicates Z: 7 3.226 1.387 0.191 0.310 0.833 0.500 N 1.181 Z: 7 5.298 1.576 0.163 0.494 1.000 0.500 CB 1.187 Z: 8 6.640 1.770 0.417 0.452 0.857 0.429 O 1.226 Z: 6 4.110 1.479 0.816 0.376 0.800 0.400 CB 0.976 Z: 10 3.179 1.812 0.110 0.143 0.667 0.444 CB 1.230 6 residues pruned to eliminate duplicates Z: 6 2.094 1.522 0.028 0.268 0.800 0.200 CB 0.974 Z: 8 2.233 1.714 0.049 0.320 0.571 0.286 CB 1.002 Z: 8 5.981 1.860 0.052 0.450 0.857 0.714 CB 1.419 Z: 6 4.697 1.537 0.351 0.403 0.800 0.600 O 1.401 8 1.741 1.612 0.033 0.207 0.429 0.286 CB 1.305 ? Z: 10 24.787 2.601 0.222 0.847 1.000 0.778 CB 1.929 10 residues pruned to eliminate duplicates Z: 7 3.025 1.840 0.307 0.291 0.500 0.500 O 1.299 Z: 10 7.375 2.074 0.536 0.257 0.667 0.333 CB 1.529 6 1.582 1.468 -0.279 0.365 0.800 0.200 N 0.967 ? Z: 6 5.417 1.455 0.706 0.831 0.800 0.600 CB 0.917 Z: 11 4.740 1.624 0.141 0.426 0.800 0.400 CB 1.092 10 residues pruned to eliminate duplicates Z: 8 2.764 1.456 0.102 0.256 0.714 0.286 N 1.204 Z: 12 12.325 2.128 0.170 0.453 1.000 0.545 CB 1.566 12 residues pruned to eliminate duplicates Z: 11 8.065 2.267 0.655 0.117 0.600 0.200 CB 1.837 Z: 9 6.918 1.824 0.701 0.665 0.625 0.375 CB 1.083 8 residues pruned to eliminate duplicates Z: 7 3.103 1.299 0.461 0.382 0.833 0.333 O 0.909 Z: 7 2.505 1.537 0.085 0.413 0.667 0.333 CB 1.007 Z: 6 2.095 1.452 0.053 0.288 0.600 0.600 O 1.297 Z: 12 9.894 1.695 0.514 0.779 1.000 0.636 CB 0.909 10 residues pruned to eliminate duplicates 6 1.774 1.454 0.269 0.413 0.600 0.600 CB 0.785 ? Z: 6 3.446 1.442 0.137 0.435 1.000 0.400 CB 1.005 Z: 9 4.055 1.638 0.572 0.402 0.500 0.500 CB 1.235 Z: 6 2.836 2.153 -0.019 0.600 0.600 0.400 CB 0.910 Z: 10 2.677 1.249 0.769 0.192 0.556 0.111 N 1.050 Z: 7 6.799 2.372 0.599 0.259 0.500 0.333 O 1.930 8 residues pruned to eliminate duplicates Z: 7 3.723 1.564 0.474 0.703 0.833 0.667 CB 0.658 6 1.820 1.147 0.846 0.281 1.000 0.600 N 0.492 ? Z: 9 5.732 1.776 0.140 0.380 0.875 0.500 O 1.301 Z: 6 2.697 1.235 0.565 0.328 1.000 0.600 CB 0.753 Z: 6 2.824 1.664 0.412 0.148 0.800 0.200 O 1.036 6 residues pruned to eliminate duplicates Z: 6 2.440 1.480 0.633 0.100 0.800 0.400 CB 0.941 Z: 8 3.152 1.446 0.770 0.188 0.571 0.429 CB 1.183 Z: 7 3.167 1.022 0.311 0.645 1.000 0.833 O 0.843 Z: 9 7.791 2.006 0.074 0.707 0.750 0.375 N 1.411 Z: 8 2.478 1.728 0.401 0.206 0.571 0.286 N 0.959 Z: 6 2.032 1.274 0.043 0.501 0.600 0.600 N 1.138 Z: 9 3.640 1.500 0.336 0.303 0.750 0.625 N 1.066 Z: 10 11.594 1.772 0.684 0.484 0.889 0.667 CB 1.481 Z: 7 5.223 1.335 0.895 0.652 0.833 0.667 CB 0.878 Using tripeptides from previous cycle as seeds Z: 9 3.779 1.529 0.343 0.223 0.625 0.625 CB 1.440 6 1.936 1.530 0.306 0.230 0.800 0.200 CB 0.743 ? Z: 7 6.746 1.627 0.412 0.663 0.833 0.500 O 1.236 Z: 7 3.281 1.387 0.225 0.531 0.833 0.667 N 0.918 Z: 6 3.163 1.402 0.324 0.692 0.800 0.600 O 0.799 4 residues pruned to eliminate duplicates Z: 9 5.457 1.360 0.472 0.624 0.875 0.750 CB 0.981 16 residues pruned to eliminate duplicates Z: 10 4.788 1.671 0.565 0.601 0.778 0.222 CB 0.713 Z: 6 2.120 1.585 0.682 0.509 0.600 0.400 CB 0.588 5 residues pruned to eliminate duplicates Z: 7 4.934 1.679 0.793 0.404 0.667 0.500 CB 1.110 Z: 7 3.591 1.392 0.171 0.489 0.833 0.667 N 1.091 Z: 7 3.606 1.506 0.130 0.260 0.833 0.333 N 1.367 6 residues pruned to eliminate duplicates Z: 6 2.915 1.924 -0.301 0.529 0.800 0.600 O 1.177 Z: 8 9.584 1.779 0.213 0.599 1.000 0.000 O 1.529 13 residues pruned to eliminate duplicates Z: 7 10.120 1.784 0.343 0.578 1.000 0.167 CB 1.600 8 residues pruned to eliminate duplicates Z: 6 6.642 1.914 0.301 0.388 0.800 0.200 CB 1.679 6 residues pruned to eliminate duplicates Z: 8 5.788 1.890 0.310 0.375 0.714 0.286 CB 1.413 8 residues pruned to eliminate duplicates Z: 10 4.841 1.708 0.348 0.332 0.889 0.222 CB 0.948 10 residues pruned to eliminate duplicates Z: 6 2.475 1.179 0.816 0.582 0.600 0.200 N 0.796 Z: 6 5.296 1.502 0.736 0.315 1.000 0.400 CB 1.115 Z: 6 3.964 1.439 0.334 0.490 1.000 1.000 O 0.933 5 residues pruned to eliminate duplicates 6 1.822 1.158 0.558 0.100 0.800 0.400 O 0.941 ? Z: 6 3.732 1.745 0.087 0.266 0.800 0.200 N 1.437 Z: 12 17.510 2.441 0.072 0.785 0.909 0.545 O 1.728 10 residues pruned to eliminate duplicates Z: 13 21.506 2.339 0.355 0.790 1.000 0.667 CB 1.518 13 residues pruned to eliminate duplicates Z: 11 31.388 2.600 0.463 0.867 1.000 0.900 CB 1.908 13 residues pruned to eliminate duplicates Z: 11 15.187 2.421 0.112 0.719 0.900 0.700 O 1.627 11 residues pruned to eliminate duplicates Z: 11 29.516 2.575 0.657 0.745 1.000 0.600 CB 1.756 11 residues pruned to eliminate duplicates Z: 9 28.546 2.617 0.660 0.762 1.000 0.625 CB 1.840 9 residues pruned to eliminate duplicates Z: 12 17.742 2.508 0.255 0.686 0.818 0.545 CB 1.752 12 residues pruned to eliminate duplicates Z: 11 30.356 2.678 0.471 0.833 1.000 0.800 CB 1.829 11 residues pruned to eliminate duplicates Z: 12 28.901 2.465 0.428 0.861 1.000 0.636 CB 1.818 11 residues pruned to eliminate duplicates Z: 11 30.039 2.432 0.612 0.859 1.000 0.800 CB 1.782 11 residues pruned to eliminate duplicates Z: 15 18.691 2.167 0.559 0.613 0.857 0.714 CB 1.550 15 residues pruned to eliminate duplicates Z: 6 6.514 2.111 0.318 0.350 0.800 0.200 CB 1.540 Z: 7 5.117 2.041 0.303 0.698 0.667 0.667 CB 0.984 6 residues pruned to eliminate duplicates Z: 10 5.256 1.753 0.178 0.545 0.667 0.333 CB 1.218 13 residues pruned to eliminate duplicates Z: 7 6.717 2.169 0.139 0.482 0.833 0.167 CB 1.356 7 residues pruned to eliminate duplicates Z: 9 4.601 1.771 0.154 0.293 0.750 0.500 CB 1.338 Z: 10 9.536 1.999 0.014 0.779 0.778 0.222 N 1.576 9 residues pruned to eliminate duplicates Z: 8 10.848 2.087 0.344 0.824 1.000 1.000 CB 1.104 18 residues pruned to eliminate duplicates Z: 8 9.226 2.114 0.462 0.537 0.571 0.143 CB 1.905 Z: 10 14.819 2.103 0.390 0.740 0.778 0.556 CB 1.752 7 residues pruned to eliminate duplicates Z: 10 17.764 2.043 0.580 0.884 1.000 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 8 14.868 2.153 0.509 0.726 0.857 0.714 CB 1.646 9 residues pruned to eliminate duplicates Z: 14 9.388 1.840 0.325 0.674 0.769 0.538 CB 1.183 14 residues pruned to eliminate duplicates Z: 6 13.789 2.114 0.406 0.657 1.000 0.000 CB 1.792 6 residues pruned to eliminate duplicates Z: 9 3.502 2.138 0.057 0.454 0.375 0.125 CB 1.532 9 residues pruned to eliminate duplicates Z: 9 7.997 2.054 0.186 0.595 0.625 0.000 N 1.695 9 residues pruned to eliminate duplicates Z: 11 5.396 2.017 0.477 0.523 0.400 0.100 CB 1.400 10 residues pruned to eliminate duplicates Z: 6 2.499 1.820 -0.331 0.500 0.800 0.600 CB 1.147 5 residues pruned to eliminate duplicates Z: 6 9.476 2.001 0.569 0.608 0.800 0.600 CB 1.523 Z: 6 5.934 1.855 0.456 0.595 0.800 0.400 CB 1.121 6 residues pruned to eliminate duplicates Z: 8 5.148 1.867 0.335 0.292 0.714 0.143 CB 1.380 Z: 8 8.314 1.848 0.432 0.572 0.714 0.429 CB 1.551 8 residues pruned to eliminate duplicates Z: 7 6.113 1.869 0.531 0.524 0.667 0.333 CB 1.278 7 residues pruned to eliminate duplicates Z: 8 7.341 1.924 0.365 0.564 0.714 0.429 CB 1.390 6 residues pruned to eliminate duplicates Z: 11 7.237 1.592 0.254 0.668 0.800 0.300 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 5.073 1.643 0.095 0.820 1.000 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 6 8.371 2.051 0.089 0.509 1.000 0.600 CB 1.661 6 residues pruned to eliminate duplicates Z: 10 6.143 1.910 0.330 0.396 0.556 0.222 CB 1.619 10 residues pruned to eliminate duplicates Z: 11 8.128 1.995 0.064 0.339 0.900 0.300 N 1.603 Z: 7 10.224 1.881 1.055 0.774 0.833 0.667 N 1.017 Z: 6 11.533 1.988 0.937 0.550 0.800 0.400 CB 1.595 7 residues pruned to eliminate duplicates Z: 6 2.693 1.478 1.206 0.628 0.400 0.200 N 0.818 5 residues pruned to eliminate duplicates Z: 7 7.517 1.930 0.762 0.378 0.667 0.333 N 1.543 7 residues pruned to eliminate duplicates Z: 7 3.269 1.607 0.521 0.085 0.833 0.333 N 1.120 Z: 8 5.883 1.437 0.531 0.717 0.857 0.429 CB 0.970 5 residues pruned to eliminate duplicates Z: 6 6.290 1.541 0.593 0.817 0.800 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 9 4.427 1.646 0.333 0.410 0.875 0.625 CB 0.896 9 residues pruned to eliminate duplicates Z: 8 2.335 1.633 0.316 0.077 0.571 0.429 CB 1.245 Z: 6 3.906 1.502 0.141 0.481 1.000 0.800 CB 1.039 185 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 6 D: 9 E: 7 F: 7 G: 6 H: 9 I: 8 J: 7 K: 6 L: 9 M: 11 N: 8 O: 7 P: 6 Q: 12 R: 10 S: 9 T: 6 U: 10 V: 6 W: 10 CC for partial structure against native data = 12.66 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.558, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.645, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.664, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.650, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.642, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.636, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2055 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 2.899 1.920 0.552 0.378 0.600 0.400 CB 0.826 B: 10 13.842 2.425 0.180 0.672 0.778 0.333 CB 1.769 C: 9 21.923 2.542 0.311 0.838 1.000 0.625 CB 1.739 7 residues pruned to eliminate duplicates D: 11 13.804 2.448 0.273 0.693 0.800 0.400 CB 1.467 11 residues pruned to eliminate duplicates E: 6 4.715 2.037 0.756 0.264 0.600 0.400 CB 1.286 F: 7 17.111 2.714 0.289 0.763 1.000 0.667 CB 1.581 G: 9 4.305 1.572 0.409 0.175 0.875 0.625 N 1.163 H: 12 13.940 2.483 0.483 0.682 0.727 0.545 CB 1.328 10 residues pruned to eliminate duplicates I: 7 24.646 2.354 1.032 0.673 1.000 0.500 CB 1.792 7 residues pruned to eliminate duplicates J: 8 6.474 1.860 -0.055 0.439 1.000 0.429 CB 1.481 K: 8 9.855 2.236 0.825 0.571 0.714 0.571 CB 1.193 L: 7 6.486 1.688 0.508 0.403 0.833 0.333 CB 1.382 M: 6 3.684 1.251 0.248 0.841 1.000 1.000 N 0.787 N: 10 5.858 1.956 0.981 0.494 0.667 0.444 CB 0.760 O: 8 3.707 1.770 0.487 0.398 0.714 0.429 CB 0.830 P: 6 4.442 1.607 -0.225 0.563 1.000 0.600 CB 1.501 Q: 16 6.516 1.789 0.226 0.259 0.800 0.267 CB 1.263 R: 10 7.449 1.950 0.378 0.398 0.667 0.444 N 1.544 S: 12 17.653 2.295 0.369 0.774 1.000 0.636 CB 1.329 T: 6 4.401 1.926 0.498 0.299 0.800 0.400 CB 1.068 U: 6 2.424 1.584 0.402 0.175 0.600 0.200 N 1.205 V: 6 2.101 1.754 0.173 0.799 0.800 0.600 CB 0.439 W: 6 4.718 1.729 0.698 0.373 0.600 0.400 CB 1.372 X: 12 21.266 2.460 0.459 0.836 1.000 0.727 CB 1.338 12 residues pruned to eliminate duplicates Y: 7 2.356 1.944 0.218 0.232 0.500 0.500 CB 1.110 Z: 6 5.402 1.544 0.933 0.528 0.800 0.800 CB 0.985 Z: 6 3.190 1.642 0.175 0.258 0.800 0.400 CB 1.219 3 residues pruned to eliminate duplicates Z: 6 3.669 1.486 0.366 0.353 0.800 0.400 CB 1.185 Z: 6 5.739 1.685 0.662 0.391 0.800 0.600 CB 1.287 Z: 6 4.878 1.650 0.116 0.538 0.800 0.400 N 1.427 Z: 6 7.967 1.660 0.550 0.659 1.000 0.400 CB 1.195 Z: 7 8.047 1.848 1.056 0.674 0.833 0.333 CB 0.884 Z: 9 2.860 1.665 0.022 0.196 0.625 0.250 CB 1.367 Z: 7 5.058 1.560 0.527 0.335 0.833 0.667 N 1.246 Z: 6 8.079 1.947 0.287 0.504 0.800 0.600 O 1.795 6 residues pruned to eliminate duplicates Z: 6 3.215 1.909 0.487 0.307 0.400 0.400 N 1.569 Z: 9 2.868 1.763 0.114 0.318 0.500 0.375 CB 1.262 Z: 7 7.437 1.322 1.503 0.701 0.833 0.167 CB 0.917 Z: 7 7.777 2.278 0.320 0.502 0.667 0.167 CB 1.581 Z: 7 4.360 1.694 0.074 0.432 0.833 0.500 O 1.260 Z: 7 7.610 1.965 0.235 0.521 0.833 0.333 CB 1.504 Z: 8 4.015 1.982 0.262 0.343 0.571 0.429 CB 1.259 Z: 13 4.403 1.562 0.716 0.160 0.583 0.167 CB 1.231 Z: 6 3.199 1.602 0.736 0.297 0.600 0.400 CB 1.075 Z: 9 3.956 1.529 0.254 0.470 0.875 0.625 CB 0.860 Z: 6 2.511 1.519 0.690 0.250 0.600 0.400 N 0.971 Z: 9 4.217 1.622 0.410 0.259 0.625 0.375 CB 1.374 Z: 7 5.335 1.536 0.463 0.484 0.833 0.667 CB 1.182 Z: 10 14.957 2.337 0.395 0.524 0.889 0.556 CB 1.680 10 residues pruned to eliminate duplicates Z: 7 3.378 1.691 -0.112 0.426 0.833 0.667 CB 1.191 Z: 8 4.246 1.370 0.233 0.516 0.857 0.714 CB 1.092 Z: 7 4.190 1.513 0.162 0.537 0.833 0.500 CB 1.126 Z: 6 3.124 1.305 0.555 0.431 0.800 0.400 N 0.925 Z: 7 3.098 1.664 0.448 0.245 0.500 0.333 O 1.409 Z: 6 2.024 1.626 -0.258 0.589 0.800 0.800 CB 0.861 Z: 9 7.163 2.067 0.442 0.385 0.750 0.375 CB 1.281 Z: 9 3.427 1.645 0.504 0.183 0.625 0.375 CB 1.148 Z: 10 3.714 1.608 0.175 0.241 0.778 0.556 CB 1.137 Z: 6 3.210 1.635 0.990 0.298 0.400 0.200 O 1.382 Z: 7 7.536 1.606 0.385 0.678 1.000 0.667 CB 1.174 Z: 9 5.506 1.656 0.233 0.344 0.875 0.250 CB 1.291 Z: 6 2.644 1.449 0.348 0.440 0.600 0.200 N 1.074 Z: 6 4.221 1.371 0.742 0.462 0.800 0.400 N 1.026 Z: 7 4.729 1.673 0.448 0.396 0.667 0.167 CB 1.334 Z: 6 3.936 1.666 0.130 0.382 0.800 0.600 CB 1.325 Z: 9 4.255 1.657 -0.190 0.394 0.875 0.625 CB 1.433 7 residues pruned to eliminate duplicates Z: 7 5.036 1.346 0.598 0.744 0.833 0.667 CB 0.922 6 1.436 1.567 0.078 0.385 0.600 0.400 CB 0.716 ? Z: 6 2.509 1.152 0.093 0.665 1.000 0.800 CB 0.765 Z: 9 3.592 1.418 0.664 0.475 0.500 0.250 CB 1.105 Z: 6 5.039 1.685 0.449 0.353 0.800 0.400 O 1.352 Z: 6 2.504 1.313 0.119 0.406 0.800 0.400 N 1.051 Z: 6 2.511 1.736 0.550 0.574 0.600 0.400 CB 0.648 Z: 9 2.803 1.354 0.247 0.177 0.750 0.500 N 1.156 Z: 8 3.174 1.534 0.192 0.316 0.714 0.286 CB 1.125 8 1.499 1.350 0.108 0.199 0.571 0.429 CB 0.948 ? Z: 6 2.078 1.424 0.190 0.442 0.800 0.600 CB 0.728 9 1.403 1.119 0.870 0.205 0.500 0.375 CB 0.672 ? Z: 7 3.356 1.375 -0.123 0.696 0.833 0.833 N 1.139 Z: 6 3.212 1.567 0.054 0.327 0.800 0.200 O 1.315 Z: 12 3.756 1.551 0.350 0.282 0.727 0.273 CB 0.950 Z: 8 3.838 1.679 0.346 0.204 0.714 0.286 CB 1.277 Using tripeptides from previous cycle as seeds Z: 8 7.305 1.656 0.400 0.581 0.857 0.286 O 1.285 Z: 8 9.862 1.453 0.521 0.733 1.000 0.286 CB 1.368 9 residues pruned to eliminate duplicates Z: 8 7.604 1.525 0.252 0.664 1.000 0.429 CB 1.293 8 residues pruned to eliminate duplicates Z: 7 6.363 1.659 0.359 0.675 0.833 0.333 O 1.177 7 residues pruned to eliminate duplicates Z: 10 8.752 1.984 0.375 0.615 0.778 0.444 CB 1.233 Z: 8 16.241 2.346 0.494 0.679 0.857 0.286 CB 1.733 18 residues pruned to eliminate duplicates Z: 7 17.198 2.395 0.566 0.727 0.833 0.333 CB 1.831 8 residues pruned to eliminate duplicates Z: 8 13.056 2.113 0.462 0.723 0.857 0.571 CB 1.523 8 residues pruned to eliminate duplicates Z: 8 5.932 1.919 0.505 0.718 0.429 0.429 N 1.488 Z: 7 3.645 1.202 0.733 0.484 1.000 0.500 O 0.726 Z: 6 3.077 1.553 0.907 0.395 0.800 0.400 CB 0.649 Z: 6 7.116 1.683 0.636 0.810 0.800 0.600 CB 1.103 Z: 6 8.886 1.588 0.631 0.843 1.000 0.800 CB 1.142 6 residues pruned to eliminate duplicates Z: 6 2.090 1.177 0.751 0.301 0.600 0.200 O 0.943 Z: 11 3.838 1.479 0.231 0.521 0.700 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 8 2.760 1.307 0.479 0.518 0.714 0.429 CB 0.742 7 residues pruned to eliminate duplicates Z: 8 3.945 1.396 0.658 0.506 0.714 0.429 CB 0.896 8 residues pruned to eliminate duplicates Z: 6 5.007 2.045 0.479 0.365 0.600 0.200 CB 1.427 6 residues pruned to eliminate duplicates Z: 6 5.202 2.043 0.597 0.454 0.600 0.400 CB 1.246 6 residues pruned to eliminate duplicates Z: 6 5.438 2.086 0.760 0.385 0.600 0.400 CB 1.247 6 residues pruned to eliminate duplicates Z: 7 4.013 1.912 0.324 0.174 0.667 0.333 O 1.440 7 residues pruned to eliminate duplicates Z: 6 2.814 1.864 0.061 0.267 0.600 0.000 CB 1.384 Z: 7 4.725 1.802 0.138 0.533 0.667 0.167 CB 1.366 Z: 8 7.174 1.539 0.500 0.711 0.714 0.143 O 1.358 21 residues pruned to eliminate duplicates Z: 6 3.437 1.814 0.204 0.520 0.600 0.000 CB 1.150 6 residues pruned to eliminate duplicates Z: 10 5.746 1.675 0.504 0.394 0.667 0.000 CB 1.275 8 residues pruned to eliminate duplicates Z: 6 2.539 1.787 0.120 0.475 0.600 0.200 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 6.196 1.744 0.090 0.561 1.000 0.600 CB 1.373 Z: 12 22.114 2.543 0.228 0.839 0.909 0.727 CB 1.754 12 residues pruned to eliminate duplicates Z: 12 23.609 2.574 0.350 0.811 0.909 0.636 CB 1.719 12 residues pruned to eliminate duplicates Z: 12 21.515 2.414 0.395 0.833 0.909 0.636 CB 1.591 12 residues pruned to eliminate duplicates Z: 11 22.541 2.646 0.391 0.818 0.900 0.800 CB 1.632 11 residues pruned to eliminate duplicates Z: 13 21.447 2.437 0.445 0.715 0.917 0.583 CB 1.578 13 residues pruned to eliminate duplicates Z: 12 28.797 2.576 0.420 0.854 1.000 0.818 CB 1.754 12 residues pruned to eliminate duplicates Z: 11 35.971 2.610 0.740 0.922 1.000 0.900 CB 1.762 12 residues pruned to eliminate duplicates Z: 12 27.866 2.519 0.479 0.819 1.000 0.818 CB 1.710 12 residues pruned to eliminate duplicates Z: 12 22.057 2.572 0.379 0.730 0.909 0.636 CB 1.677 12 residues pruned to eliminate duplicates Z: 7 8.570 2.057 0.587 0.556 0.833 0.667 CB 1.217 7 residues pruned to eliminate duplicates Z: 6 4.212 2.103 -0.061 0.431 0.800 0.200 CB 1.280 Z: 6 3.043 1.494 0.678 0.449 0.600 0.200 O 0.954 12 residues pruned to eliminate duplicates Z: 9 3.836 1.890 0.223 0.431 0.500 0.250 CB 1.261 9 residues pruned to eliminate duplicates Z: 9 6.384 1.936 0.273 0.492 0.750 0.125 CB 1.231 8 residues pruned to eliminate duplicates Z: 8 7.412 1.989 0.295 0.541 0.714 0.429 CB 1.462 9 residues pruned to eliminate duplicates Z: 6 3.527 1.947 -0.106 0.536 0.600 0.200 O 1.458 6 residues pruned to eliminate duplicates Z: 6 2.565 1.767 -0.284 0.294 1.000 0.600 CB 1.142 Z: 7 11.284 2.126 0.620 0.422 0.833 0.333 CB 1.741 7 residues pruned to eliminate duplicates Z: 6 5.388 2.043 -0.118 0.520 1.000 0.800 O 1.311 Z: 7 5.524 1.902 0.043 0.509 0.833 0.333 CB 1.353 5 residues pruned to eliminate duplicates Z: 8 8.237 1.767 0.368 0.597 1.000 0.714 CB 1.174 7 residues pruned to eliminate duplicates Z: 8 6.063 1.853 0.098 0.562 0.714 0.286 CB 1.485 8 residues pruned to eliminate duplicates Z: 8 2.499 1.827 -0.097 0.208 0.857 0.571 CB 0.944 7 residues pruned to eliminate duplicates Z: 6 9.875 2.077 0.570 0.506 0.800 0.400 CB 1.683 Z: 6 11.545 2.033 0.470 0.542 1.000 0.400 N 1.659 6 residues pruned to eliminate duplicates Z: 7 3.195 1.637 0.282 0.150 0.667 0.500 CB 1.435 7 residues pruned to eliminate duplicates Z: 8 3.497 1.890 0.222 0.204 0.571 0.143 CB 1.422 8 residues pruned to eliminate duplicates Z: 10 5.678 1.859 0.138 0.483 0.889 0.667 CB 1.024 14 residues pruned to eliminate duplicates Z: 7 5.160 1.797 0.232 0.540 0.667 0.667 O 1.373 7 residues pruned to eliminate duplicates Z: 8 4.818 1.736 0.322 0.646 0.714 0.286 O 0.969 7 residues pruned to eliminate duplicates Z: 8 5.820 1.723 0.291 0.560 0.857 0.429 O 1.089 8 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 6 E: 7 F: 6 G: 7 H: 6 I: 7 J: 6 K: 9 L: 6 M: 7 N: 9 O: 6 P: 10 Q: 11 R: 7 S: 6 T: 9 U: 9 V: 12 CC for partial structure against native data = 11.83 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.581, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.684, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.666, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.655, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.648, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.733 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 520 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.104 1.905 0.236 0.299 0.600 0.600 O 1.624 B: 7 15.138 2.686 0.360 0.680 0.833 0.833 CB 1.719 C: 12 14.561 2.347 0.464 0.355 0.818 0.364 CB 1.825 D: 13 7.460 1.677 0.407 0.314 0.833 0.500 N 1.346 E: 7 2.713 2.078 0.621 0.235 0.500 0.500 CB 0.894 F: 7 14.881 1.930 0.538 0.840 1.000 0.833 O 1.527 G: 7 4.594 2.134 0.558 0.370 0.667 0.333 N 0.973 H: 6 2.021 1.437 0.033 0.447 1.000 0.800 CB 0.643 I: 7 12.904 2.039 0.350 0.842 1.000 0.833 O 1.425 7 residues pruned to eliminate duplicates J: 12 19.529 2.571 0.280 0.893 0.909 0.727 CB 1.413 7 residues pruned to eliminate duplicates K: 8 7.486 1.796 0.726 0.333 0.714 0.286 O 1.533 L: 8 11.131 1.989 0.509 0.602 1.000 0.429 CB 1.272 M: 6 2.822 1.712 -0.023 0.379 0.600 0.400 O 1.430 N: 6 5.038 1.637 0.585 0.639 0.600 0.600 CB 1.270 6 0.996 1.611 -0.092 0.341 0.600 0.600 CB 0.604 ? O: 9 4.133 1.718 0.232 0.298 0.750 0.500 N 1.153 P: 7 3.330 1.497 0.479 0.736 0.667 0.500 CB 0.745 Q: 9 3.463 1.655 0.099 0.269 0.750 0.500 CB 1.167 R: 6 4.244 1.623 0.337 0.334 0.800 0.800 N 1.311 S: 8 5.877 1.833 0.161 0.382 0.857 0.429 CB 1.381 T: 8 17.927 2.605 0.412 0.796 0.857 0.857 CB 1.658 U: 8 3.884 1.717 0.637 0.286 0.571 0.429 N 1.164 V: 7 3.861 1.609 0.414 0.395 0.833 0.667 CB 0.929 W: 7 4.153 1.525 0.129 0.486 0.833 0.333 CB 1.198 X: 7 5.848 1.537 1.271 0.305 0.833 0.333 CB 1.020 Y: 6 4.393 1.631 -0.115 0.487 1.000 0.600 CB 1.380 Z: 6 5.593 1.755 0.807 0.441 0.800 0.400 O 1.048 Z: 7 4.185 1.704 -0.147 0.475 1.000 0.500 CB 1.205 Z: 6 5.993 1.785 0.564 0.536 0.800 0.400 CB 1.158 Z: 7 2.600 1.788 -0.117 0.511 0.667 0.500 CB 0.998 7 residues pruned to eliminate duplicates 9 1.739 1.308 0.445 0.249 0.375 0.250 N 1.158 ? Z: 8 8.106 1.817 0.431 0.491 0.857 0.571 CB 1.387 Z: 11 7.495 2.078 1.418 0.287 0.400 0.200 CB 1.498 Z: 6 4.771 1.566 0.254 0.421 0.800 0.600 O 1.474 Z: 10 6.775 1.654 0.193 0.534 0.889 0.444 N 1.246 Z: 10 3.997 1.722 0.027 0.337 0.667 0.222 CB 1.350 Z: 8 5.007 1.530 0.399 0.421 0.857 0.429 O 1.120 6 residues pruned to eliminate duplicates Z: 6 3.591 1.706 0.722 0.391 0.600 0.600 CB 1.023 Z: 8 5.382 1.783 0.542 0.212 0.857 0.286 CB 1.213 7 residues pruned to eliminate duplicates 6 1.905 1.414 0.026 0.276 0.600 0.400 CA 1.262 ? Z: 8 2.753 1.591 0.079 0.313 0.714 0.429 CB 1.045 Z: 7 2.688 1.308 0.218 0.262 0.833 0.667 CB 1.085 Z: 6 3.658 1.959 0.643 0.193 0.600 0.200 N 1.221 Z: 6 3.748 1.288 0.513 0.808 0.800 0.600 CB 0.822 Z: 8 3.389 1.463 0.292 0.241 0.857 0.429 CB 1.066 Z: 11 6.407 1.511 0.633 0.399 0.700 0.300 N 1.305 6 1.234 1.294 0.194 0.450 0.600 0.600 O 0.626 ? Z: 9 12.748 2.253 0.763 0.335 0.750 0.375 N 1.812 Z: 6 6.343 2.088 0.449 0.257 0.800 0.200 CB 1.549 Z: 9 2.284 1.442 -0.170 0.335 0.750 0.375 CB 1.078 Z: 6 3.887 1.667 0.702 0.475 0.600 0.600 CB 1.048 Z: 8 14.761 2.296 0.449 0.700 0.857 0.857 CB 1.632 Z: 6 2.388 1.705 0.422 0.296 0.600 0.400 N 0.922 Z: 8 2.336 1.483 0.279 0.225 0.571 0.429 O 1.123 Z: 6 3.167 1.747 0.100 0.282 0.800 0.400 N 1.179 Z: 7 3.553 1.435 0.196 0.377 0.833 0.667 CB 1.157 Z: 8 2.325 1.717 0.531 0.263 0.429 0.143 CB 1.023 Z: 7 2.188 1.462 -0.184 0.274 1.000 0.333 CB 0.967 7 1.798 1.244 0.962 0.239 0.500 0.500 N 0.814 ? Z: 6 4.631 1.793 0.173 0.452 0.800 0.800 N 1.293 Z: 6 7.096 1.393 1.030 0.561 1.000 0.800 N 1.057 Z: 6 6.424 1.728 0.341 0.497 0.800 0.400 C 1.555 Z: 8 3.950 1.510 0.192 0.417 0.857 0.429 O 1.055 6 1.435 1.392 0.398 0.244 0.400 0.400 O 1.108 ? Z: 7 2.910 1.675 0.573 0.304 0.500 0.333 CB 1.122 Z: 10 4.109 1.456 0.226 0.270 0.889 0.667 CB 1.121 Z: 8 5.433 1.605 0.464 0.609 0.714 0.714 CB 1.104 Z: 7 5.888 2.490 0.073 0.512 0.667 0.500 CB 1.333 Z: 6 2.024 1.514 -0.024 0.211 0.800 0.800 N 1.076 Z: 6 2.347 1.331 0.253 0.498 0.800 0.400 CB 0.789 6 1.368 1.280 0.113 0.534 0.800 0.600 CB 0.519 ? Z: 13 10.116 1.596 0.720 0.622 0.750 0.583 CB 1.264 Z: 9 4.710 1.600 0.464 0.692 0.750 0.625 CB 0.795 Z: 16 12.397 1.958 0.446 0.389 0.867 0.400 CB 1.468 24 residues pruned to eliminate duplicates Z: 10 29.661 2.363 0.900 0.590 1.000 0.778 N 2.021 Z: 6 3.566 1.015 0.411 0.820 1.000 1.000 O 0.844 Using tripeptides from previous cycle as seeds Z: 7 5.064 1.857 0.324 0.523 0.667 0.167 CB 1.234 6 residues pruned to eliminate duplicates Z: 8 3.290 1.118 0.852 0.335 0.857 0.143 CB 0.840 Z: 6 6.493 1.818 0.614 0.409 0.800 0.400 CB 1.361 Z: 6 4.071 1.783 0.225 0.451 0.600 0.000 O 1.461 Z: 7 4.540 1.522 0.475 0.329 0.833 0.167 CB 1.195 Z: 8 7.806 1.593 0.400 0.743 0.857 0.571 O 1.242 9 residues pruned to eliminate duplicates Z: 6 5.585 1.524 0.925 0.695 1.000 1.000 CB 0.712 6 residues pruned to eliminate duplicates Z: 10 6.842 1.570 0.434 0.583 0.778 0.444 CB 1.203 10 residues pruned to eliminate duplicates 6 1.862 1.611 0.262 0.346 0.400 0.200 N 1.210 ? Z: 8 2.464 1.512 -0.188 0.426 0.857 0.286 CB 0.957 Z: 7 13.457 2.273 0.302 0.710 0.833 0.500 CB 1.841 Z: 8 12.518 2.168 0.190 0.685 0.857 0.571 CB 1.807 7 residues pruned to eliminate duplicates Z: 7 16.078 2.199 0.261 0.798 1.000 0.500 CB 1.824 7 residues pruned to eliminate duplicates Z: 8 11.104 2.137 0.496 0.600 0.714 0.571 CB 1.670 8 residues pruned to eliminate duplicates Z: 6 7.348 2.203 0.560 0.537 0.600 0.000 N 1.537 Z: 10 12.230 1.973 0.685 0.548 0.667 0.333 N 1.754 10 residues pruned to eliminate duplicates Z: 9 6.487 2.152 0.198 0.385 0.625 0.250 CB 1.608 Z: 6 8.387 1.599 0.872 0.832 1.000 0.800 CB 0.941 Z: 8 5.248 1.756 0.243 0.385 0.714 0.429 N 1.438 8 residues pruned to eliminate duplicates Z: 7 5.997 1.581 0.232 0.455 1.000 0.167 N 1.316 5 residues pruned to eliminate duplicates Z: 7 9.837 1.552 0.587 0.701 1.000 0.333 O 1.358 7 residues pruned to eliminate duplicates Z: 12 26.553 2.659 0.301 0.890 1.000 0.909 CB 1.666 12 residues pruned to eliminate duplicates Z: 12 24.042 2.677 0.319 0.829 0.909 0.818 CB 1.700 12 residues pruned to eliminate duplicates Z: 9 27.241 3.073 0.489 0.728 0.875 0.750 CB 1.958 11 residues pruned to eliminate duplicates Z: 12 25.450 2.653 0.387 0.853 1.000 0.909 CB 1.541 10 residues pruned to eliminate duplicates Z: 12 31.877 2.706 0.547 0.918 1.000 0.909 CB 1.618 12 residues pruned to eliminate duplicates Z: 13 24.308 2.563 0.390 0.925 1.000 0.917 CB 1.382 13 residues pruned to eliminate duplicates Z: 13 18.623 2.576 0.349 0.710 0.833 0.750 CB 1.534 13 residues pruned to eliminate duplicates Z: 12 22.885 2.694 0.377 0.744 0.909 0.818 CB 1.645 12 residues pruned to eliminate duplicates Z: 12 20.183 2.635 0.625 0.711 0.818 0.727 CB 1.434 12 residues pruned to eliminate duplicates Z: 6 6.595 1.859 0.343 0.528 0.800 0.200 CB 1.437 7 residues pruned to eliminate duplicates Z: 8 7.205 1.885 0.482 0.500 0.714 0.286 CB 1.364 7 residues pruned to eliminate duplicates Z: 8 6.602 1.875 0.592 0.514 0.714 0.429 CB 1.154 8 residues pruned to eliminate duplicates Z: 7 3.111 1.731 0.631 0.266 0.500 0.000 O 1.174 7 residues pruned to eliminate duplicates 7 1.837 1.634 -0.034 0.162 0.833 0.333 CB 0.862 ? Z: 7 5.317 1.913 0.386 0.368 0.833 0.333 CB 1.132 Z: 8 6.376 1.738 0.471 0.448 0.714 0.571 CB 1.392 7 residues pruned to eliminate duplicates Z: 6 4.693 1.843 0.495 0.413 0.600 0.000 CB 1.391 6 residues pruned to eliminate duplicates Z: 6 2.970 1.973 1.134 0.225 0.400 0.200 CB 1.088 Z: 6 8.005 2.022 0.478 0.669 0.800 0.000 CB 1.280 Z: 9 3.326 1.632 0.416 0.566 0.375 0.125 CB 1.273 Z: 7 3.787 1.576 0.366 0.708 0.667 0.333 O 0.892 9 residues pruned to eliminate duplicates Z: 6 4.289 1.594 0.071 0.566 1.000 0.600 CB 1.054 4 residues pruned to eliminate duplicates Z: 6 2.833 1.603 0.012 0.442 0.800 0.200 O 1.037 6 residues pruned to eliminate duplicates Z: 8 3.267 1.751 0.126 0.325 0.714 0.429 CB 1.063 Z: 10 6.162 1.660 0.430 0.339 0.889 0.556 O 1.160 8 residues pruned to eliminate duplicates Z: 6 4.282 1.597 0.125 0.505 0.800 0.400 O 1.325 6 residues pruned to eliminate duplicates Z: 8 7.826 1.768 0.285 0.643 0.857 0.286 CB 1.328 Z: 6 5.355 1.653 0.511 0.695 0.800 0.800 CB 1.003 Z: 6 4.419 1.567 0.352 0.671 0.800 0.400 O 0.996 5 residues pruned to eliminate duplicates Z: 8 4.231 1.586 0.567 0.536 0.571 0.286 O 1.086 7 residues pruned to eliminate duplicates Z: 7 9.884 1.786 0.869 0.655 0.833 0.500 CB 1.256 7 residues pruned to eliminate duplicates 165 residues left after pruning, divided into chains as follows: A: 13 B: 9 C: 7 D: 8 E: 6 F: 7 G: 11 H: 7 I: 6 J: 6 K: 6 L: 7 M: 8 N: 6 O: 10 P: 12 Q: 8 R: 6 S: 8 T: 14 CC for partial structure against native data = 12.24 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.572, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.661, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2042 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: 8 11.564 2.520 0.280 0.445 0.714 0.286 CB 2.008 B: 14 22.053 2.418 0.635 0.763 0.846 0.769 CB 1.448 8 residues pruned to eliminate duplicates C: 13 15.195 2.434 0.285 0.741 0.833 0.583 CB 1.355 13 residues pruned to eliminate duplicates D: 8 13.358 2.609 0.228 0.736 0.857 0.857 CB 1.488 8 residues pruned to eliminate duplicates E: 9 9.382 2.216 0.466 0.520 0.625 0.625 CB 1.601 F: 9 9.487 1.944 0.342 0.395 0.875 0.500 N 1.642 G: 7 8.757 1.989 0.394 0.377 0.833 0.500 CB 1.765 H: 6 2.836 2.203 -0.186 0.746 0.600 0.400 CB 0.946 I: 6 8.235 2.179 0.200 0.374 0.800 0.600 O 2.014 7 residues pruned to eliminate duplicates J: 6 3.135 2.045 -0.486 0.743 0.800 0.400 CB 1.341 6 residues pruned to eliminate duplicates 6 1.609 1.897 0.551 0.159 0.400 0.200 CB 0.928 ? K: 6 3.962 1.708 0.547 0.449 0.600 0.400 N 1.177 L: 13 5.650 1.660 0.208 0.436 0.667 0.333 O 1.304 M: 7 4.581 2.048 -0.146 0.501 0.667 0.333 CB 1.603 N: 10 10.684 1.983 0.467 0.537 0.778 0.444 CB 1.518 9 residues pruned to eliminate duplicates O: 6 10.335 2.134 0.882 0.627 0.800 0.800 CB 1.276 P: 11 13.338 2.233 0.437 0.678 0.800 0.800 CB 1.394 11 residues pruned to eliminate duplicates Q: 7 7.915 2.082 0.460 0.464 0.833 0.500 CB 1.323 R: 10 4.259 1.783 0.540 0.328 0.444 0.333 CB 1.405 10 residues pruned to eliminate duplicates S: 6 9.620 1.743 0.545 0.801 1.000 1.000 N 1.228 T: 6 7.731 1.761 0.378 0.451 1.000 0.600 N 1.499 U: 10 5.908 1.662 0.413 0.339 0.667 0.444 N 1.500 V: 16 19.337 2.169 0.332 0.852 0.867 0.733 CB 1.475 15 residues pruned to eliminate duplicates W: 8 2.585 2.020 0.330 0.213 0.429 0.429 CB 1.190 X: 6 3.023 1.726 0.231 0.288 0.600 0.400 CB 1.345 Y: 8 10.663 1.896 0.322 0.602 0.857 0.429 CB 1.702 Z: 9 8.112 1.371 0.846 0.620 1.000 0.875 CB 1.011 Z: 10 3.933 1.700 0.201 0.276 0.778 0.333 CB 1.063 Z: 6 5.784 1.816 0.135 0.435 0.800 0.800 O 1.679 Z: 7 3.760 1.786 0.252 0.370 0.667 0.333 CB 1.183 Z: 6 3.333 1.567 0.278 0.525 0.800 0.600 CB 0.908 Z: 9 6.312 1.884 0.438 0.325 0.750 0.375 O 1.331 Z: 6 4.590 1.722 0.391 0.307 0.800 0.400 N 1.328 6 residues pruned to eliminate duplicates 8 1.922 1.863 -0.070 0.245 0.429 0.143 CB 1.314 ? Z: 9 7.160 1.674 0.082 0.478 1.000 0.500 CB 1.430 Z: 7 4.843 1.793 0.454 0.341 0.667 0.500 CB 1.353 7 residues pruned to eliminate duplicates Z: 6 5.354 1.844 0.577 0.212 0.800 0.400 N 1.445 Z: 6 3.044 1.363 -0.105 0.763 1.000 0.800 CB 0.884 Z: 7 4.432 1.592 0.486 0.477 0.833 0.500 CB 0.939 Z: 14 4.234 1.670 0.240 0.196 0.692 0.385 CB 1.177 Z: 6 3.214 2.046 0.122 0.443 0.800 0.400 CB 0.830 Z: 10 5.893 1.861 0.096 0.464 0.778 0.444 CB 1.285 6 residues pruned to eliminate duplicates Z: 6 2.131 1.763 -0.378 0.367 0.800 0.400 CB 1.253 Z: 10 4.373 1.458 0.471 0.276 0.778 0.222 CB 1.126 Z: 8 4.365 1.908 0.236 0.233 0.714 0.286 O 1.337 7 residues pruned to eliminate duplicates Z: 6 3.573 1.402 0.501 0.464 0.800 0.600 CB 0.984 Z: 7 2.296 1.507 0.528 0.249 0.667 0.500 CB 0.815 Z: 7 3.927 2.028 0.287 0.327 0.667 0.333 O 1.114 Z: 6 5.049 1.741 0.185 0.281 1.000 0.600 CB 1.401 Z: 6 4.219 1.709 0.383 0.374 0.600 0.200 CB 1.522 6 0.682 1.540 0.485 0.280 0.400 0.400 CB 0.427 ? Z: 6 8.450 1.799 0.586 0.759 0.800 0.600 CB 1.315 Z: 6 8.072 1.846 0.658 0.510 0.800 0.400 N 1.461 Z: 7 4.443 2.018 0.608 0.248 0.667 0.333 CB 1.120 6 residues pruned to eliminate duplicates Z: 6 3.632 2.048 -0.247 0.436 0.800 0.600 CB 1.408 Z: 7 4.206 2.095 0.949 0.249 0.500 0.500 CB 1.123 Z: 8 4.495 1.440 0.339 0.426 1.000 0.857 CB 0.951 Z: 7 4.429 2.086 0.356 0.112 0.667 0.500 CB 1.566 Z: 8 2.993 1.213 0.523 0.335 0.714 0.429 C 1.027 Z: 8 3.380 1.834 0.569 0.132 0.429 0.429 O 1.639 8 residues pruned to eliminate duplicates Z: 6 2.614 1.573 0.612 0.383 0.800 0.400 CB 0.653 Z: 9 2.845 1.567 0.003 0.351 0.875 0.500 CB 0.860 Z: 6 4.920 1.437 1.132 0.461 0.800 0.600 N 0.935 Z: 8 3.218 1.072 1.173 0.586 0.714 0.429 CB 0.673 Z: 8 3.150 1.683 0.529 0.165 0.571 0.286 O 1.218 Z: 6 3.146 1.679 0.104 0.307 0.800 0.600 CB 1.176 Z: 10 3.741 1.806 0.101 0.271 0.778 0.222 CB 1.046 6 1.920 1.044 0.419 0.300 0.800 0.400 CB 0.906 ? Z: 6 3.635 1.759 -0.075 0.467 1.000 0.600 CB 1.033 Z: 7 4.854 1.537 0.654 0.362 0.833 0.667 CB 1.085 Z: 14 4.650 1.696 0.266 0.256 0.615 0.538 CB 1.290 Z: 8 5.326 1.717 0.727 0.408 0.571 0.429 CB 1.308 Z: 8 6.973 1.962 0.340 0.349 0.714 0.286 CB 1.653 Z: 7 2.324 1.607 -0.143 0.431 1.000 0.500 CB 0.739 Z: 8 3.641 1.386 0.450 0.482 0.714 0.286 O 0.977 Z: 9 3.192 1.806 0.121 0.315 0.625 0.375 CB 1.094 9 residues pruned to eliminate duplicates Z: 6 2.101 1.323 0.218 0.405 0.800 0.400 CB 0.805 Z: 9 4.540 1.867 -0.031 0.382 0.750 0.500 CB 1.341 Z: 8 4.757 1.726 0.171 0.146 1.000 0.143 N 1.376 Z: 7 3.335 1.204 0.646 0.469 1.000 0.667 CB 0.709 Z: 8 4.435 1.464 0.746 0.358 0.714 0.286 CB 1.070 8 1.591 1.412 0.457 0.354 0.714 0.571 CB 0.479 ? Z: 12 4.361 1.622 0.353 0.200 0.727 0.364 CB 1.178 Z: 9 7.132 1.831 0.380 0.370 0.750 0.125 CB 1.528 11 residues pruned to eliminate duplicates Z: 8 6.763 1.800 0.309 0.350 0.857 0.571 CB 1.489 6 residues pruned to eliminate duplicates Z: 9 3.822 1.747 0.331 0.295 0.500 0.375 N 1.462 Z: 6 4.294 1.568 0.293 0.547 0.800 0.200 CB 1.131 Z: 7 2.459 1.401 0.047 0.274 0.833 0.333 O 1.060 Z: 8 5.585 2.016 0.183 0.456 0.571 0.429 CB 1.620 8 residues pruned to eliminate duplicates Z: 9 4.582 1.582 0.476 0.272 0.750 0.125 CB 1.199 Z: 6 3.592 1.469 0.292 0.411 0.800 0.400 CB 1.161 Z: 8 2.350 1.300 0.413 0.323 0.571 0.429 CB 1.028 Z: 6 3.006 1.265 0.770 0.291 0.800 0.600 CB 0.949 7 1.696 1.410 0.239 0.230 0.500 0.333 N 1.086 ? 6 1.833 1.631 0.483 0.398 0.400 0.400 N 0.944 ? Z: 11 5.043 1.536 0.295 0.399 0.700 0.200 O 1.275 Z: 6 2.961 1.417 0.018 0.684 1.000 0.400 CB 0.775 6 1.960 1.159 0.385 0.600 0.800 0.800 N 0.620 ? Z: 17 8.978 1.730 0.315 0.475 0.750 0.438 CB 1.350 Z: 7 7.601 2.139 0.689 0.324 0.833 0.333 CB 1.251 Z: 8 2.980 1.762 0.026 0.346 0.714 0.571 CB 1.031 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 7.193 1.928 0.162 0.354 0.750 0.583 CB 1.448 11 residues pruned to eliminate duplicates Z: 7 6.113 1.904 0.648 0.389 0.667 0.500 CB 1.342 8 residues pruned to eliminate duplicates Z: 9 10.097 1.876 0.795 0.498 0.750 0.375 CB 1.417 9 residues pruned to eliminate duplicates Z: 6 6.603 2.214 0.348 0.347 0.600 0.600 CB 1.945 6 residues pruned to eliminate duplicates Z: 7 5.304 1.847 -0.018 0.413 1.000 0.167 CB 1.308 4 residues pruned to eliminate duplicates Z: 7 12.356 1.742 1.071 0.491 1.000 0.833 O 1.412 18 residues pruned to eliminate duplicates Z: 6 2.607 1.430 1.267 0.100 0.600 0.200 O 0.999 Z: 8 5.581 1.530 0.424 0.442 0.857 0.571 CB 1.199 8 residues pruned to eliminate duplicates Z: 7 9.831 1.931 0.279 0.490 1.000 0.667 O 1.641 9 residues pruned to eliminate duplicates Z: 6 8.274 1.604 0.678 0.599 1.000 0.600 CB 1.251 6 residues pruned to eliminate duplicates Z: 10 3.281 1.592 0.267 0.159 0.667 0.333 N 1.234 3 residues pruned to eliminate duplicates Z: 6 7.572 1.733 0.139 0.826 1.000 0.800 O 1.293 Z: 7 7.143 1.588 0.135 0.848 1.000 0.833 O 1.200 6 residues pruned to eliminate duplicates Z: 6 8.165 1.544 0.477 0.818 1.000 0.600 O 1.215 5 residues pruned to eliminate duplicates Z: 7 4.449 1.849 0.257 0.414 0.667 0.167 CB 1.282 Z: 6 9.189 2.083 0.120 0.642 1.000 0.800 CB 1.543 15 residues pruned to eliminate duplicates Z: 6 2.237 1.554 0.345 0.599 0.800 0.000 CB 0.544 Z: 6 4.246 1.909 0.662 0.206 0.600 0.200 CB 1.413 Z: 9 11.051 2.124 0.426 0.660 0.875 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 8 13.527 2.303 0.385 0.732 0.857 0.571 CB 1.518 8 residues pruned to eliminate duplicates Z: 9 9.801 2.203 0.327 0.650 0.750 0.375 CB 1.374 9 residues pruned to eliminate duplicates Z: 8 10.608 2.238 0.430 0.662 0.714 0.429 CB 1.509 8 residues pruned to eliminate duplicates Z: 8 6.085 2.178 0.118 0.555 0.571 0.143 CB 1.568 8 residues pruned to eliminate duplicates Z: 7 6.461 1.711 0.482 0.609 0.667 0.333 CB 1.407 Z: 6 8.251 1.724 0.422 0.823 1.000 0.800 CB 1.138 6 residues pruned to eliminate duplicates Z: 6 2.787 1.809 0.531 0.245 0.400 0.200 O 1.509 Z: 9 9.725 1.881 0.542 0.357 0.875 0.250 N 1.581 15 residues pruned to eliminate duplicates Z: 6 7.902 1.833 0.580 0.362 0.800 0.400 N 1.769 6 residues pruned to eliminate duplicates Z: 8 7.706 1.923 0.460 0.464 0.714 0.143 CB 1.506 8 residues pruned to eliminate duplicates Z: 9 10.740 1.812 0.574 0.461 0.875 0.250 N 1.583 8 residues pruned to eliminate duplicates Z: 7 11.489 1.716 0.910 0.602 0.833 0.333 O 1.558 8 residues pruned to eliminate duplicates Z: 6 14.316 2.659 0.230 0.767 1.000 0.600 CB 1.545 6 residues pruned to eliminate duplicates Z: 14 24.133 2.512 0.385 0.856 0.923 0.923 CB 1.537 6 residues pruned to eliminate duplicates Z: 13 29.309 2.612 0.548 0.921 1.000 0.917 CB 1.472 14 residues pruned to eliminate duplicates Z: 12 26.807 2.702 0.279 0.909 1.000 0.909 CB 1.661 12 residues pruned to eliminate duplicates Z: 13 31.754 2.646 0.539 0.809 1.000 0.667 CB 1.719 13 residues pruned to eliminate duplicates Z: 14 26.193 2.530 0.445 0.856 1.000 0.846 CB 1.465 13 residues pruned to eliminate duplicates Z: 11 22.684 2.544 0.461 0.890 1.000 0.700 CB 1.389 11 residues pruned to eliminate duplicates Z: 13 10.120 2.189 0.424 0.442 0.833 0.667 CB 1.194 13 residues pruned to eliminate duplicates Z: 13 19.349 2.510 0.513 0.704 0.917 0.833 CB 1.333 13 residues pruned to eliminate duplicates Z: 15 15.600 2.355 0.334 0.553 0.929 0.500 CB 1.358 15 residues pruned to eliminate duplicates Z: 7 4.234 1.923 0.497 0.331 0.667 0.167 CB 1.084 Z: 6 4.288 1.792 0.207 0.522 0.600 0.200 O 1.446 6 residues pruned to eliminate duplicates Z: 7 5.364 1.867 0.346 0.488 0.667 0.333 O 1.323 7 residues pruned to eliminate duplicates Z: 7 9.354 1.947 0.583 0.494 0.833 0.333 CB 1.495 7 residues pruned to eliminate duplicates Z: 8 4.986 1.762 0.328 0.693 0.571 0.429 O 1.181 13 residues pruned to eliminate duplicates Z: 6 12.395 2.479 0.041 0.666 1.000 0.200 CB 1.843 8 residues pruned to eliminate duplicates Z: 6 14.524 2.477 0.713 0.598 0.800 0.400 CB 1.742 6 residues pruned to eliminate duplicates Z: 8 7.755 1.971 0.423 0.611 0.714 0.286 CB 1.317 8 residues pruned to eliminate duplicates Z: 14 5.574 1.637 0.293 0.278 0.692 0.231 O 1.356 Z: 7 8.008 1.877 0.346 0.516 0.833 0.500 O 1.527 13 residues pruned to eliminate duplicates Z: 6 4.148 1.699 0.151 0.717 0.600 0.600 N 1.299 6 residues pruned to eliminate duplicates Z: 11 6.564 1.802 0.220 0.316 0.800 0.300 CB 1.446 11 residues pruned to eliminate duplicates Z: 12 5.056 1.765 0.238 0.235 0.727 0.000 CB 1.306 11 residues pruned to eliminate duplicates Z: 6 9.397 1.896 0.428 0.791 1.000 0.600 CB 1.202 16 residues pruned to eliminate duplicates Z: 6 4.386 1.357 0.367 0.448 1.000 0.800 N 1.115 12 residues pruned to eliminate duplicates Z: 6 3.337 1.701 0.491 0.249 0.600 0.200 O 1.309 4 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 12 B: 9 C: 11 D: 6 E: 7 F: 7 G: 7 H: 11 I: 8 J: 10 K: 7 L: 9 M: 14 N: 7 O: 6 P: 9 Q: 10 R: 12 CC for partial structure against native data = 12.87 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.587, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.691, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.651, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.644, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2002 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 483 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.762 2.438 0.477 0.413 0.875 0.500 N 1.815 B: 6 13.559 2.785 0.457 0.644 0.600 0.400 N 2.177 C: 13 21.075 2.509 0.433 0.795 0.833 0.750 CB 1.568 D: 11 11.579 2.620 0.129 0.770 0.800 0.700 CB 1.218 E: 6 5.620 2.180 0.367 0.321 0.600 0.400 N 1.712 F: 9 14.208 2.269 0.870 0.612 0.750 0.500 N 1.419 G: 7 11.413 2.462 1.135 0.550 0.667 0.333 N 1.267 H: 10 8.072 1.936 0.297 0.619 0.778 0.333 CB 1.231 I: 6 6.016 2.095 0.570 0.280 0.600 0.400 CB 1.748 J: 6 5.888 1.996 0.176 0.474 0.800 0.800 CB 1.440 K: 15 16.053 2.247 0.310 0.801 0.929 0.643 CB 1.207 11 residues pruned to eliminate duplicates L: 6 5.351 2.139 0.277 0.288 0.600 0.600 CB 1.854 M: 6 4.176 1.804 0.015 0.522 0.800 0.400 CB 1.247 N: 6 10.741 1.784 0.311 0.850 1.000 0.400 CB 1.521 O: 8 6.649 1.889 0.438 0.348 0.714 0.571 CB 1.528 P: 12 4.422 1.732 0.474 0.355 0.455 0.182 CB 1.344 Q: 8 5.826 1.855 0.535 0.283 0.714 0.429 CB 1.382 R: 7 7.172 1.659 0.588 0.479 0.833 0.333 CB 1.363 S: 6 6.025 1.704 0.712 0.298 0.800 0.400 O 1.447 T: 9 6.663 1.866 0.815 0.336 0.625 0.250 O 1.332 U: 11 5.687 1.787 0.320 0.345 0.700 0.400 CB 1.289 V: 6 3.182 1.442 0.342 0.553 0.800 0.400 CB 0.873 W: 6 5.457 1.722 0.271 0.343 1.000 0.400 CB 1.322 X: 6 5.976 1.474 0.596 0.737 0.800 0.600 CB 1.148 Y: 6 5.637 1.634 0.555 0.681 0.800 0.600 CB 1.049 Z: 11 5.373 1.702 0.444 0.347 0.700 0.500 CB 1.166 8 residues pruned to eliminate duplicates Z: 11 3.022 1.717 0.446 0.204 0.400 0.200 O 1.366 Z: 6 2.941 1.987 -0.146 0.365 0.600 0.400 CB 1.493 Z: 7 10.940 1.892 0.534 0.679 0.833 0.833 CB 1.566 8 residues pruned to eliminate duplicates Z: 6 3.137 1.741 0.035 0.433 0.800 0.400 CB 1.042 Z: 6 8.174 1.762 0.820 0.556 0.800 0.600 N 1.350 6 residues pruned to eliminate duplicates Z: 10 6.047 1.963 -0.153 0.416 0.778 0.333 O 1.700 8 residues pruned to eliminate duplicates Z: 7 4.629 2.179 1.148 0.250 0.500 0.333 CB 1.077 13 residues pruned to eliminate duplicates Z: 8 5.013 1.820 0.306 0.357 0.714 0.286 N 1.301 Z: 6 5.255 1.667 0.299 0.470 1.000 0.600 CB 1.119 Z: 6 6.884 1.894 0.322 0.468 0.800 0.600 N 1.588 Z: 9 3.163 1.405 0.406 0.225 0.750 0.375 CB 1.041 Z: 6 4.617 1.518 0.268 0.732 0.800 0.600 CB 1.088 Z: 10 10.240 2.307 0.393 0.494 0.778 0.444 CB 1.374 10 residues pruned to eliminate duplicates Z: 7 3.964 1.954 -0.233 0.527 0.833 0.500 CB 1.262 6 residues pruned to eliminate duplicates Z: 6 4.794 1.806 0.034 0.427 1.000 0.400 CB 1.238 8 1.661 1.596 0.443 0.160 0.429 0.143 CB 0.964 ? Z: 6 2.430 1.536 0.224 0.368 0.600 0.600 CB 1.110 Z: 7 3.028 1.795 0.481 0.229 0.667 0.500 CB 0.957 Z: 8 10.266 2.074 0.743 0.429 0.714 0.429 CB 1.618 6 0.739 2.119 -0.234 0.100 0.200 0.200 CB 1.698 ? Z: 7 3.384 1.452 0.107 0.695 0.833 0.833 O 0.863 Z: 10 4.254 1.823 0.233 0.285 0.667 0.333 CB 1.206 7 residues pruned to eliminate duplicates Z: 7 4.062 1.251 0.669 0.418 0.833 0.500 N 1.038 Z: 6 4.134 1.542 0.728 0.430 0.600 0.400 N 1.243 Z: 7 15.300 2.053 1.311 0.554 1.000 0.500 N 1.249 Z: 6 3.789 1.642 0.782 0.252 0.600 0.200 CB 1.284 Z: 6 2.759 1.939 0.124 0.233 0.600 0.200 O 1.288 Z: 14 7.785 1.783 0.231 0.327 0.846 0.538 CB 1.405 12 residues pruned to eliminate duplicates Z: 6 2.130 1.751 0.165 0.239 0.600 0.400 CB 1.053 Z: 6 9.501 1.933 0.737 0.336 1.000 0.800 CB 1.514 Z: 6 4.195 1.341 0.905 0.720 0.600 0.600 CB 1.004 Z: 6 2.885 1.604 0.137 0.457 0.800 0.800 CB 0.924 Z: 6 3.172 1.546 0.256 0.300 0.800 0.600 CB 1.142 6 1.159 1.944 -0.187 0.140 0.400 0.400 CB 1.282 ? Z: 7 3.706 1.422 0.542 0.311 0.833 0.333 CB 1.020 Z: 6 3.709 1.672 0.761 0.289 0.600 0.400 N 1.190 6 residues pruned to eliminate duplicates Z: 7 3.322 1.729 0.402 0.247 0.833 0.333 CB 0.899 6 1.281 1.530 -0.165 0.261 0.600 0.400 CB 0.982 ? Z: 21 6.373 1.739 0.164 0.300 0.650 0.300 CB 1.354 Z: 7 2.966 2.033 0.788 0.215 0.333 0.333 N 1.398 Z: 7 5.177 1.685 0.461 0.406 0.833 0.333 CB 1.137 6 1.621 1.272 0.725 0.278 0.600 0.400 N 0.708 ? Z: 6 2.159 1.335 0.078 0.147 1.000 0.400 CB 1.037 Z: 10 3.630 1.453 0.446 0.266 0.667 0.556 CB 1.128 Z: 8 3.425 1.874 -0.002 0.392 0.571 0.286 CB 1.358 6 residues pruned to eliminate duplicates Z: 8 5.212 1.717 0.572 0.335 0.714 0.429 CB 1.223 Z: 6 3.444 1.334 0.507 0.784 0.800 0.800 N 0.746 Z: 6 3.075 1.439 0.191 0.438 0.800 0.400 N 1.069 Z: 8 8.069 1.968 0.306 0.313 0.857 0.571 N 1.701 Z: 7 5.924 1.240 0.998 0.678 0.833 0.667 O 0.994 Z: 6 2.690 1.673 0.036 0.295 0.600 0.400 O 1.455 Z: 6 3.536 1.298 0.473 0.611 0.800 0.400 N 0.930 Z: 6 3.598 1.544 0.066 0.450 0.800 0.600 CB 1.287 Z: 6 3.830 2.232 -0.060 0.313 0.600 0.200 CB 1.674 Z: 8 2.067 1.394 0.392 0.234 0.571 0.286 CB 0.960 Z: 16 6.874 1.577 1.019 0.172 0.667 0.200 CB 1.244 Z: 7 3.869 1.239 0.390 0.677 0.833 0.833 N 0.935 Z: 15 9.601 1.819 0.447 0.354 0.786 0.357 CB 1.453 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 4.036 1.715 0.316 0.254 0.545 0.364 N 1.312 Z: 9 3.396 1.495 0.070 0.388 0.750 0.250 CB 1.127 10 residues pruned to eliminate duplicates 6 1.599 1.565 0.368 0.135 0.800 0.200 CB 0.658 ? Z: 7 2.411 1.247 1.042 0.295 0.500 0.333 CB 0.973 Z: 6 2.987 1.314 0.206 0.483 0.800 0.200 N 1.072 Z: 7 5.262 1.647 0.044 0.609 0.833 0.500 CB 1.352 6 residues pruned to eliminate duplicates Z: 6 2.365 1.841 0.367 0.100 0.600 0.600 CB 1.168 Z: 6 6.617 2.078 -0.022 0.587 1.000 1.000 O 1.339 Z: 7 6.137 2.004 0.171 0.565 1.000 0.167 CB 1.002 Z: 7 2.981 1.207 0.796 0.458 0.667 0.500 CB 0.878 4 residues pruned to eliminate duplicates Z: 7 3.110 1.523 0.462 0.299 0.667 0.500 CB 1.070 Z: 6 5.959 1.637 0.557 0.349 1.000 0.600 O 1.231 Z: 9 4.720 1.487 0.077 0.477 0.875 0.250 CB 1.219 8 residues pruned to eliminate duplicates Z: 7 4.329 1.465 -0.016 0.767 0.833 0.667 O 1.161 7 residues pruned to eliminate duplicates Z: 9 5.235 1.619 0.121 0.539 0.750 0.500 N 1.308 9 residues pruned to eliminate duplicates Z: 6 4.185 1.392 0.603 0.477 0.800 0.400 O 1.074 6 residues pruned to eliminate duplicates Z: 6 2.214 1.725 0.149 0.279 0.600 0.200 CB 1.069 Z: 11 16.056 2.034 0.390 0.741 1.000 0.400 CB 1.448 Z: 10 13.252 2.209 0.518 0.625 0.778 0.556 CB 1.505 10 residues pruned to eliminate duplicates Z: 9 8.849 2.156 0.156 0.527 0.875 0.625 CB 1.397 9 residues pruned to eliminate duplicates Z: 8 6.368 2.156 0.528 0.391 0.714 0.429 CB 1.147 8 residues pruned to eliminate duplicates Z: 7 7.229 2.344 0.773 0.404 0.500 0.333 CB 1.570 Z: 8 11.109 2.253 0.445 0.618 0.714 0.571 CB 1.615 15 residues pruned to eliminate duplicates Z: 8 10.617 2.323 0.558 0.627 0.714 0.286 CB 1.377 Z: 7 11.050 2.028 1.197 0.516 0.833 0.500 CB 1.196 Z: 6 7.569 1.731 0.310 0.823 0.800 0.600 CB 1.411 Z: 6 5.422 1.552 0.714 0.698 0.800 0.600 CB 0.951 6 residues pruned to eliminate duplicates Z: 6 9.012 1.705 0.627 0.839 0.800 0.400 CB 1.357 Z: 9 5.740 1.852 0.333 0.348 0.625 0.375 N 1.551 11 residues pruned to eliminate duplicates Z: 8 6.265 1.707 0.505 0.444 0.714 0.429 O 1.367 Z: 7 9.197 1.781 0.566 0.553 0.833 0.333 O 1.534 7 residues pruned to eliminate duplicates Z: 7 10.566 1.800 0.427 0.617 1.000 0.500 CB 1.502 8 residues pruned to eliminate duplicates Z: 14 17.344 2.476 0.312 0.743 0.846 0.462 CB 1.407 22 residues pruned to eliminate duplicates Z: 13 35.662 2.619 0.727 0.900 1.000 0.833 CB 1.626 13 residues pruned to eliminate duplicates Z: 14 20.379 2.463 0.408 0.719 0.923 0.692 CB 1.449 14 residues pruned to eliminate duplicates Z: 14 28.145 2.589 0.352 0.873 1.000 0.923 CB 1.625 14 residues pruned to eliminate duplicates Z: 14 25.607 2.563 0.313 0.829 0.923 0.846 CB 1.721 14 residues pruned to eliminate duplicates Z: 16 19.254 2.366 0.202 0.722 0.933 0.600 CB 1.532 16 residues pruned to eliminate duplicates Z: 14 43.175 2.607 0.881 0.872 1.000 0.769 CB 1.779 14 residues pruned to eliminate duplicates Z: 11 23.996 2.620 0.412 0.778 1.000 0.700 CB 1.604 11 residues pruned to eliminate duplicates Z: 16 15.918 2.169 0.738 0.521 0.800 0.467 CB 1.335 16 residues pruned to eliminate duplicates Z: 18 15.510 2.208 0.527 0.493 0.824 0.588 CB 1.365 18 residues pruned to eliminate duplicates Z: 12 21.409 2.432 0.695 0.594 0.818 0.545 CB 1.749 12 residues pruned to eliminate duplicates Z: 14 26.668 2.606 0.384 0.772 1.000 0.462 CB 1.612 14 residues pruned to eliminate duplicates Z: 6 6.509 2.048 0.209 0.628 0.800 0.400 CB 1.303 Z: 6 7.586 2.024 0.335 0.529 0.800 0.600 O 1.526 7 residues pruned to eliminate duplicates Z: 6 9.153 1.997 0.600 0.539 0.800 0.600 O 1.541 6 residues pruned to eliminate duplicates Z: 8 9.634 1.792 0.672 0.553 0.857 0.429 O 1.347 8 residues pruned to eliminate duplicates Z: 7 6.653 1.992 0.423 0.482 0.667 0.000 CB 1.464 Z: 7 14.221 1.793 0.779 0.737 1.000 0.833 CB 1.471 7 residues pruned to eliminate duplicates Z: 7 3.872 1.464 0.329 0.666 0.833 0.833 N 0.836 7 residues pruned to eliminate duplicates Z: 6 3.316 1.719 0.172 0.386 0.600 0.600 O 1.386 Z: 10 6.421 1.613 0.401 0.388 0.778 0.556 CB 1.370 Z: 6 2.428 1.713 0.186 0.434 0.400 0.200 O 1.429 6 residues pruned to eliminate duplicates Z: 8 6.043 1.760 0.009 0.360 1.000 0.571 CB 1.496 10 residues pruned to eliminate duplicates Z: 9 7.612 1.396 0.637 0.775 0.875 0.625 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 5.314 1.485 0.530 0.621 0.750 0.500 O 0.984 9 residues pruned to eliminate duplicates Z: 10 2.504 1.559 0.535 0.163 0.444 0.111 N 1.183 10 residues pruned to eliminate duplicates Z: 10 3.155 1.627 0.093 0.227 0.667 0.111 CB 1.222 8 residues pruned to eliminate duplicates Z: 7 8.314 1.607 0.399 0.662 1.000 0.500 O 1.299 Z: 6 5.309 1.464 0.607 0.486 0.800 0.600 O 1.280 Z: 6 3.336 1.343 0.237 0.475 0.800 0.400 CB 1.151 Z: 9 3.812 1.528 0.270 0.306 0.625 0.250 O 1.378 129 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 6 D: 7 E: 6 F: 7 G: 6 H: 6 I: 6 J: 7 K: 11 L: 6 M: 6 N: 7 O: 14 P: 10 Q: 7 CC for partial structure against native data = 10.71 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.579, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.670, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.648, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.728 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 514 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 5.972 2.044 0.526 0.244 0.556 0.333 N 1.545 B: 7 14.934 1.986 0.454 0.839 1.000 1.000 CB 1.577 C: 17 26.825 2.186 0.932 0.771 0.875 0.688 CB 1.428 D: 7 6.581 1.917 0.413 0.652 0.667 0.667 CB 1.291 7 residues pruned to eliminate duplicates E: 13 18.855 2.196 0.528 0.777 0.917 0.667 O 1.386 F: 9 3.928 1.890 0.630 0.238 0.500 0.250 C 1.221 G: 6 5.529 1.761 0.815 0.475 0.600 0.600 O 1.323 6 residues pruned to eliminate duplicates H: 6 4.835 1.947 0.148 0.283 0.800 0.600 N 1.545 I: 6 4.677 1.332 0.713 0.679 1.000 0.800 O 0.777 J: 6 13.519 1.949 0.615 0.778 1.000 0.800 O 1.503 K: 6 5.184 1.609 0.511 0.596 0.800 0.600 CB 1.088 L: 7 5.948 2.187 0.623 0.408 0.667 0.500 CB 1.129 M: 6 10.846 2.223 1.094 0.489 0.600 0.600 N 1.756 N: 7 2.844 2.088 0.380 0.225 0.500 0.333 CB 1.111 O: 6 7.152 1.781 0.279 0.585 1.000 0.600 O 1.295 P: 8 4.464 1.844 0.257 0.534 0.571 0.429 O 1.233 6 1.965 1.517 0.342 0.100 0.600 0.200 N 1.199 ? Q: 6 2.408 1.618 0.126 0.437 0.800 0.400 CB 0.788 R: 6 10.279 2.210 0.160 0.414 1.000 0.600 N 1.962 S: 6 11.779 1.587 0.793 0.815 1.000 0.600 C 1.407 6 1.923 1.431 0.305 0.372 0.600 0.400 N 0.880 ? T: 7 2.427 1.413 0.111 0.238 0.833 0.500 O 1.027 U: 6 4.159 1.846 0.341 0.300 0.600 0.400 CB 1.566 V: 9 4.749 1.354 0.278 0.668 0.875 0.750 O 0.950 W: 6 3.574 2.080 0.555 0.415 0.400 0.400 N 1.350 X: 6 3.094 1.495 0.779 0.416 0.600 0.400 CB 0.947 Y: 6 4.534 1.574 0.479 0.288 0.800 0.400 O 1.382 Z: 6 6.419 1.807 0.003 0.825 1.000 0.400 CB 1.196 Z: 7 4.795 1.895 1.516 0.243 0.667 0.500 CB 0.829 7 residues pruned to eliminate duplicates Z: 6 3.284 1.447 0.418 0.564 0.800 0.200 N 0.841 Z: 6 3.296 1.704 0.272 0.297 0.600 0.400 CB 1.422 Z: 7 9.990 1.756 0.798 0.690 0.833 0.833 CB 1.302 Z: 11 6.177 1.547 0.138 0.709 0.800 0.700 CB 1.148 Z: 7 7.588 1.353 0.726 0.801 1.000 0.833 O 1.020 7 residues pruned to eliminate duplicates Z: 14 7.970 1.819 0.422 0.421 0.692 0.462 CB 1.340 Z: 6 3.785 1.807 -0.025 0.248 0.800 0.600 O 1.605 Z: 10 6.094 1.715 0.226 0.661 0.889 0.556 CB 0.937 10 residues pruned to eliminate duplicates Z: 6 5.034 1.756 0.702 0.263 0.600 0.600 O 1.645 6 1.547 1.708 0.027 0.295 0.400 0.400 CB 1.242 ? Z: 6 6.455 1.423 0.651 0.708 1.000 0.800 N 1.017 Z: 8 4.749 1.856 0.628 0.231 0.571 0.429 CB 1.422 Z: 7 5.841 1.496 0.146 0.741 1.000 0.833 O 1.120 Z: 9 4.062 1.666 0.588 0.361 0.625 0.500 CB 1.009 Z: 9 5.057 1.441 0.500 0.387 0.875 0.625 N 1.066 Z: 6 2.840 1.667 0.400 0.281 0.600 0.400 CB 1.161 Z: 6 4.328 1.366 0.061 0.611 1.000 0.600 CB 1.202 Z: 12 5.058 1.626 -0.044 0.330 0.909 0.545 CB 1.300 Z: 6 2.005 1.276 0.504 0.278 0.600 0.400 N 1.001 Z: 7 2.516 1.385 -0.108 0.637 0.833 0.500 N 0.878 Z: 7 6.698 1.704 0.271 0.364 1.000 0.500 O 1.462 Z: 7 6.035 1.482 0.794 0.459 0.833 0.333 CB 1.159 Z: 6 3.814 1.536 0.213 0.515 0.800 0.400 CB 1.128 Z: 11 5.295 1.256 0.638 0.480 0.800 0.500 N 1.039 Z: 8 5.592 1.790 0.353 0.316 0.714 0.286 CB 1.497 Z: 8 2.968 1.491 0.139 0.511 0.571 0.571 CB 1.143 Z: 6 6.145 1.769 0.615 0.615 0.800 0.600 N 1.079 Z: 9 3.785 1.634 0.289 0.190 0.625 0.250 N 1.472 Z: 8 3.249 1.222 0.194 0.505 0.857 0.571 CB 0.977 Z: 6 3.443 1.453 0.149 0.443 0.800 0.600 CB 1.222 Z: 15 6.585 1.764 0.099 0.398 0.857 0.357 CB 1.179 Z: 7 4.105 1.419 0.654 0.396 0.833 0.833 N 0.956 Z: 6 2.742 1.426 0.295 0.393 0.600 0.400 O 1.239 Z: 6 2.580 1.391 0.849 0.323 0.600 0.600 N 0.909 Z: 6 2.592 1.500 0.397 0.268 0.600 0.000 O 1.201 Z: 9 3.334 1.430 0.285 0.521 0.750 0.250 CB 0.837 Z: 12 4.144 1.601 0.362 0.177 0.636 0.273 N 1.330 6 1.204 1.435 0.541 0.130 0.400 0.400 N 0.966 ? 6 1.728 1.168 0.260 0.233 0.800 0.600 CB 0.896 ? Using tripeptides from previous cycle as seeds Z: 6 4.172 1.648 0.228 0.369 0.800 0.200 CB 1.326 5 residues pruned to eliminate duplicates Z: 6 10.169 1.677 1.058 0.584 0.800 0.400 CB 1.520 Z: 8 5.965 1.343 0.535 0.589 1.000 0.857 CB 1.004 Z: 7 2.527 1.389 1.056 0.387 0.500 0.333 CB 0.815 6 residues pruned to eliminate duplicates Z: 8 4.319 1.727 0.591 0.270 0.571 0.429 N 1.350 Z: 6 7.323 2.139 0.713 0.491 0.600 0.200 CB 1.503 7 residues pruned to eliminate duplicates Z: 6 11.181 2.056 0.931 0.512 1.000 0.400 CB 1.245 7 residues pruned to eliminate duplicates Z: 8 14.000 1.847 0.775 0.609 1.000 0.429 N 1.454 6 residues pruned to eliminate duplicates Z: 6 4.254 1.353 0.297 0.570 0.800 0.400 O 1.267 Z: 7 6.877 1.722 0.282 0.628 0.833 0.333 CB 1.352 7 residues pruned to eliminate duplicates Z: 10 3.531 1.609 0.251 0.322 0.667 0.333 CB 1.067 10 residues pruned to eliminate duplicates Z: 7 3.124 1.797 0.479 0.141 0.500 0.000 O 1.498 Z: 7 6.871 1.486 0.467 0.610 1.000 0.333 O 1.159 5 residues pruned to eliminate duplicates Z: 6 5.155 1.577 0.424 0.553 0.800 0.600 O 1.218 6 residues pruned to eliminate duplicates Z: 7 4.349 1.901 0.111 0.391 0.667 0.333 O 1.416 Z: 9 3.606 1.540 0.023 0.591 0.750 0.625 CB 0.989 Z: 6 3.355 1.218 0.300 0.796 1.000 0.400 O 0.731 6 residues pruned to eliminate duplicates Z: 9 4.153 1.322 0.122 0.614 1.000 0.625 O 0.888 9 residues pruned to eliminate duplicates Z: 8 6.770 1.503 0.587 0.559 0.857 0.714 N 1.182 10 residues pruned to eliminate duplicates Z: 7 4.023 1.566 0.498 0.564 0.500 0.167 O 1.316 Z: 7 8.433 1.624 0.482 0.878 0.833 0.333 O 1.246 13 residues pruned to eliminate duplicates Z: 6 8.717 1.653 0.556 0.831 1.000 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 8 6.442 1.966 0.322 0.292 0.714 0.286 CB 1.656 8 residues pruned to eliminate duplicates Z: 7 10.886 1.738 0.483 0.759 1.000 0.500 O 1.369 11 residues pruned to eliminate duplicates Z: 6 12.448 2.664 0.085 0.873 1.000 1.000 CB 1.404 Z: 15 21.013 2.501 0.354 0.728 0.929 0.500 CB 1.454 6 residues pruned to eliminate duplicates Z: 14 24.367 2.554 0.249 0.797 0.923 0.692 CB 1.770 14 residues pruned to eliminate duplicates Z: 13 21.368 2.672 0.013 0.872 0.917 0.917 CB 1.812 13 residues pruned to eliminate duplicates Z: 12 12.872 2.510 0.645 0.338 0.636 0.364 N 1.763 12 residues pruned to eliminate duplicates Z: 11 28.539 2.779 0.341 0.787 1.000 0.600 CB 1.882 12 residues pruned to eliminate duplicates Z: 14 27.021 2.580 0.398 0.814 0.923 0.769 CB 1.713 13 residues pruned to eliminate duplicates Z: 15 23.280 2.510 0.356 0.756 0.929 0.714 CB 1.568 15 residues pruned to eliminate duplicates Z: 14 37.378 2.592 0.701 0.803 0.923 0.769 CB 1.955 16 residues pruned to eliminate duplicates Z: 15 31.834 2.500 0.555 0.887 1.000 0.857 CB 1.579 13 residues pruned to eliminate duplicates Z: 15 36.094 2.481 0.822 0.864 0.929 0.786 CB 1.685 15 residues pruned to eliminate duplicates Z: 14 27.615 2.450 1.042 0.719 0.846 0.538 CB 1.484 14 residues pruned to eliminate duplicates Z: 11 5.760 1.748 0.311 0.273 0.800 0.300 CB 1.285 Z: 12 7.855 1.773 0.312 0.396 0.909 0.364 CB 1.249 18 residues pruned to eliminate duplicates Z: 9 6.324 1.649 0.086 0.576 1.000 0.250 O 1.160 9 residues pruned to eliminate duplicates Z: 8 8.493 1.898 0.399 0.525 0.857 0.286 CB 1.376 11 residues pruned to eliminate duplicates Z: 8 10.642 1.890 0.617 0.696 1.000 0.571 CB 1.100 8 residues pruned to eliminate duplicates Z: 10 7.420 1.783 0.408 0.677 0.889 0.667 CB 0.941 10 residues pruned to eliminate duplicates Z: 13 7.269 1.734 0.227 0.406 0.833 0.250 CB 1.306 15 residues pruned to eliminate duplicates Z: 8 6.326 1.848 0.050 0.774 0.857 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 13 5.837 1.620 0.157 0.453 0.833 0.333 CB 1.132 Z: 6 9.401 2.003 0.217 0.798 1.000 0.800 CB 1.329 6 residues pruned to eliminate duplicates Z: 11 5.589 1.737 0.228 0.390 0.700 0.400 CB 1.331 11 residues pruned to eliminate duplicates Z: 9 2.499 1.709 0.544 0.360 0.625 0.500 CB 0.623 Z: 7 5.374 1.543 0.609 0.621 0.667 0.167 CB 1.183 153 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 9 D: 6 E: 6 F: 11 G: 8 H: 6 I: 7 J: 6 K: 9 L: 8 M: 11 N: 7 O: 7 P: 8 Q: 15 R: 8 S: 7 CC for partial structure against native data = 8.24 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.570, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.665, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.664, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.647, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.636, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.728 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 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.534 2.244 0.307 0.725 0.857 0.571 CB 1.292 B: 7 4.621 1.866 0.335 0.343 0.667 0.333 O 1.347 C: 10 10.393 1.778 0.482 0.725 0.889 0.778 CB 1.208 D: 6 9.196 1.546 1.630 0.616 0.800 0.400 CB 1.132 E: 9 5.180 2.079 0.107 0.354 0.750 0.375 CB 1.243 F: 6 9.088 1.891 0.621 0.703 0.800 0.200 CB 1.377 G: 6 3.050 1.736 0.213 0.426 0.600 0.400 CB 1.166 H: 13 5.592 1.504 0.275 0.398 0.833 0.417 N 1.125 I: 7 4.153 1.793 0.077 0.204 1.000 0.500 CB 1.247 J: 6 6.650 1.766 0.465 0.486 0.800 0.600 O 1.458 K: 7 3.297 2.308 0.330 0.083 0.667 0.333 CB 1.128 L: 8 6.105 2.021 0.756 0.281 0.571 0.429 CB 1.457 M: 6 3.224 1.548 0.677 0.300 0.600 0.400 N 1.158 N: 8 3.940 1.713 0.644 0.174 0.714 0.571 CB 1.099 O: 6 2.575 1.891 0.209 0.251 0.600 0.400 CB 1.117 P: 7 5.489 1.915 0.761 0.398 0.667 0.333 CB 1.109 Q: 7 5.612 1.665 0.346 0.376 0.833 0.500 N 1.402 R: 6 3.125 1.769 0.513 0.227 0.600 0.400 CB 1.197 S: 9 4.092 1.679 0.338 0.272 0.625 0.250 CB 1.335 T: 10 6.431 2.422 0.074 0.387 0.778 0.556 CB 1.195 U: 8 4.176 1.412 0.264 0.519 0.857 0.571 N 1.013 V: 6 2.371 1.528 0.302 0.107 0.800 0.400 CB 1.097 W: 6 6.593 1.596 0.262 0.809 1.000 0.800 CB 1.117 X: 6 7.545 2.133 0.605 0.442 0.600 0.400 O 1.745 Y: 6 5.151 1.407 1.063 0.659 0.800 0.800 N 0.856 Z: 6 4.544 1.360 0.427 0.616 0.800 0.600 N 1.172 Z: 6 5.818 1.657 0.314 0.472 1.000 0.400 CB 1.229 Z: 11 5.435 1.679 0.518 0.237 0.700 0.500 CB 1.307 Z: 8 5.313 1.558 0.565 0.352 0.714 0.571 CB 1.353 Z: 9 4.184 1.747 0.082 0.264 0.875 0.500 CB 1.170 Z: 6 2.671 1.341 0.176 0.337 0.800 0.400 N 1.131 Z: 6 6.284 1.346 1.406 0.679 0.800 0.400 N 0.920 Z: 8 6.518 1.716 0.503 0.287 0.857 0.286 CB 1.417 Z: 11 8.356 2.390 0.367 0.587 0.600 0.400 CB 1.240 9 residues pruned to eliminate duplicates Z: 6 3.084 1.518 0.802 0.296 0.600 0.400 O 1.056 Z: 8 5.756 1.912 -0.124 0.623 0.857 0.429 O 1.349 8 residues pruned to eliminate duplicates Z: 7 8.411 1.994 0.376 0.486 0.833 0.500 N 1.523 Z: 9 5.004 1.539 0.248 0.490 0.875 0.625 CB 1.062 Z: 6 3.453 1.602 0.033 0.452 0.800 0.600 CB 1.225 Z: 8 2.442 1.037 0.260 0.589 0.857 0.714 CB 0.757 Z: 7 3.245 1.628 0.130 0.394 0.667 0.500 CB 1.208 Z: 6 2.614 1.114 0.453 0.697 0.800 0.600 CB 0.754 Z: 12 6.268 1.797 0.004 0.359 0.818 0.455 O 1.491 Z: 7 4.439 1.533 0.266 0.338 0.833 0.333 CB 1.337 Z: 7 11.433 1.594 1.393 0.816 0.833 0.500 N 1.116 Z: 8 9.391 1.834 0.557 0.686 1.000 0.714 CB 1.048 Z: 6 5.024 1.717 0.123 0.652 0.800 0.600 CB 1.265 Z: 10 3.811 1.510 0.497 0.287 0.556 0.333 N 1.286 Z: 9 2.232 1.331 0.090 0.197 0.875 0.375 CB 0.891 Z: 9 4.295 1.986 0.555 0.211 0.625 0.250 CB 1.107 Z: 6 4.405 1.860 -0.122 0.383 1.000 0.600 O 1.366 Z: 6 2.859 1.413 -0.001 0.617 0.800 0.400 CB 1.014 Z: 11 2.569 1.300 0.279 0.309 0.800 0.500 CB 0.755 6 1.740 1.135 0.147 0.339 1.000 0.800 N 0.713 ? Z: 6 2.220 1.138 0.627 0.288 0.800 0.400 O 0.850 Z: 7 2.308 1.226 0.280 0.291 0.833 0.667 N 0.911 Z: 6 3.431 1.320 0.675 0.308 0.800 0.600 O 1.074 Z: 6 2.118 1.200 0.223 0.291 0.800 0.400 O 1.021 Using tripeptides from previous cycle as seeds Z: 8 3.300 1.553 0.016 0.376 0.857 0.571 CB 1.053 Z: 6 5.082 1.606 0.378 0.707 0.800 0.400 CB 1.064 8 residues pruned to eliminate duplicates Z: 7 3.707 1.678 0.255 0.457 0.667 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 8 4.953 1.607 0.487 0.525 0.857 0.571 CB 0.891 6 residues pruned to eliminate duplicates Z: 6 5.705 1.462 1.098 0.429 0.800 0.800 N 1.119 Z: 11 4.612 1.373 0.256 0.576 0.800 0.400 N 0.983 Z: 6 4.709 1.380 1.023 0.451 0.800 0.000 N 0.992 6 residues pruned to eliminate duplicates Z: 10 5.058 1.524 0.528 0.244 0.778 0.222 N 1.250 10 residues pruned to eliminate duplicates Z: 9 7.149 1.687 0.518 0.366 0.875 0.125 CB 1.303 Z: 7 6.929 1.639 0.212 0.540 1.000 0.167 CB 1.370 7 residues pruned to eliminate duplicates Z: 8 4.839 1.561 0.146 0.472 0.857 0.714 N 1.228 5 residues pruned to eliminate duplicates Z: 6 7.182 1.620 1.047 0.491 1.000 0.400 O 0.977 Z: 6 8.770 1.564 0.854 0.653 0.800 0.600 O 1.467 Z: 6 3.211 1.411 0.102 0.699 0.800 0.600 CB 0.963 Z: 7 4.513 1.459 0.545 0.479 0.667 0.667 CB 1.252 12 residues pruned to eliminate duplicates Z: 8 6.007 1.581 0.532 0.552 0.857 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 7 6.163 2.113 0.784 0.407 0.500 0.000 CB 1.471 Z: 7 9.352 2.046 0.583 0.505 0.833 0.167 CB 1.408 7 residues pruned to eliminate duplicates Z: 10 6.683 1.929 0.900 0.481 0.444 0.111 CB 1.394 9 residues pruned to eliminate duplicates Z: 7 6.978 2.153 0.774 0.392 0.500 0.167 CB 1.672 8 residues pruned to eliminate duplicates Z: 11 10.931 1.749 0.182 0.807 1.000 0.700 O 1.280 10 residues pruned to eliminate duplicates Z: 6 10.420 1.868 0.546 0.756 1.000 0.400 CB 1.284 7 residues pruned to eliminate duplicates Z: 8 8.447 1.905 0.168 0.721 1.000 0.571 CB 1.175 7 residues pruned to eliminate duplicates Z: 11 10.231 1.762 0.393 0.771 0.900 0.600 CB 1.152 11 residues pruned to eliminate duplicates Z: 7 7.556 1.481 0.566 0.782 1.000 0.667 N 1.037 7 residues pruned to eliminate duplicates Z: 9 3.352 1.601 0.700 0.321 0.500 0.375 N 1.061 Z: 8 4.967 1.189 0.850 0.809 0.714 0.571 N 0.912 9 residues pruned to eliminate duplicates Z: 6 7.265 1.429 0.433 0.795 1.000 0.600 O 1.224 7 residues pruned to eliminate duplicates Z: 6 10.584 1.757 0.390 0.877 1.000 0.400 CB 1.408 Z: 7 11.555 1.754 0.379 0.784 1.000 0.333 O 1.518 6 residues pruned to eliminate duplicates Z: 9 13.286 1.841 0.457 0.609 1.000 0.375 N 1.580 13 residues pruned to eliminate duplicates Z: 6 8.252 2.048 0.200 0.539 0.800 0.600 N 1.806 6 residues pruned to eliminate duplicates Z: 6 6.893 2.280 0.013 0.355 0.800 0.400 CB 1.952 6 residues pruned to eliminate duplicates Z: 7 5.603 1.831 0.272 0.587 0.667 0.500 O 1.355 7 residues pruned to eliminate duplicates Z: 8 13.496 1.957 0.546 0.582 1.000 0.714 CB 1.558 8 residues pruned to eliminate duplicates Z: 7 10.607 2.663 0.040 0.661 0.833 0.500 CB 1.617 7 residues pruned to eliminate duplicates Z: 10 24.753 2.379 1.021 0.703 0.889 0.667 CB 1.605 10 residues pruned to eliminate duplicates Z: 10 14.912 2.360 0.580 0.695 0.778 0.333 CB 1.435 9 residues pruned to eliminate duplicates Z: 14 26.572 2.325 0.665 0.810 0.923 0.692 CB 1.574 11 residues pruned to eliminate duplicates Z: 11 23.895 2.591 0.302 0.842 0.900 0.900 CB 1.856 11 residues pruned to eliminate duplicates Z: 11 10.584 2.415 0.445 0.448 0.700 0.600 CB 1.445 11 residues pruned to eliminate duplicates Z: 12 13.771 2.471 0.553 0.463 0.727 0.364 CB 1.544 12 residues pruned to eliminate duplicates Z: 11 14.683 2.468 0.628 0.651 0.800 0.600 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 18.520 2.424 0.798 0.569 0.727 0.545 CB 1.649 12 residues pruned to eliminate duplicates Z: 8 7.835 1.968 0.633 0.337 0.714 0.286 CB 1.542 8 residues pruned to eliminate duplicates Z: 13 9.248 2.050 0.874 0.248 0.583 0.083 N 1.592 13 residues pruned to eliminate duplicates Z: 11 8.732 1.625 0.550 0.446 0.900 0.200 O 1.288 Z: 9 6.189 1.579 0.514 0.634 0.750 0.375 CB 1.076 9 residues pruned to eliminate duplicates Z: 9 8.756 1.614 0.592 0.621 0.875 0.375 O 1.228 9 residues pruned to eliminate duplicates Z: 6 6.937 1.718 0.478 0.524 0.800 0.400 CB 1.491 180 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 7 E: 7 F: 10 G: 7 H: 6 I: 8 J: 6 K: 9 L: 11 M: 6 N: 10 O: 7 P: 11 Q: 7 R: 7 S: 9 T: 14 U: 11 V: 6 CC for partial structure against native data = 12.86 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.593, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.673, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.692, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.651, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.644, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2083 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 3.072 2.333 0.275 0.288 0.600 0.400 CB 0.977 B: 7 7.596 2.222 0.722 0.418 0.500 0.500 N 1.765 C: 8 8.441 2.185 0.722 0.465 0.429 0.429 N 2.050 D: 6 12.024 2.268 0.266 0.791 1.000 0.800 CB 1.451 E: 6 6.348 2.142 0.131 0.328 0.800 0.600 CB 1.768 F: 6 9.962 2.119 0.773 0.361 0.800 0.400 O 1.722 6 residues pruned to eliminate duplicates G: 6 3.600 1.852 0.015 0.289 0.800 0.600 CB 1.358 H: 6 7.690 1.768 0.415 0.818 1.000 0.800 CB 1.044 I: 9 9.067 1.839 0.296 0.603 0.750 0.625 O 1.626 J: 8 6.826 1.924 0.397 0.314 0.857 0.571 CB 1.376 7 residues pruned to eliminate duplicates K: 6 3.766 1.697 0.113 0.374 0.800 0.400 N 1.276 L: 7 2.764 1.854 0.086 0.522 0.667 0.500 CB 0.823 M: 6 5.676 1.810 0.130 0.620 0.800 0.600 N 1.385 N: 6 8.208 1.801 0.433 0.633 1.000 0.800 CB 1.255 O: 7 2.627 1.684 0.535 0.083 0.500 0.333 CB 1.422 P: 11 9.650 1.765 0.180 0.801 0.900 0.800 CB 1.251 Q: 6 5.872 2.091 0.420 0.468 0.800 0.200 N 1.142 R: 8 3.295 1.632 -0.010 0.348 0.714 0.429 CB 1.273 S: 6 4.364 2.038 0.360 0.159 0.800 0.600 CB 1.336 T: 6 4.044 1.578 0.218 0.437 0.800 0.400 N 1.255 U: 6 6.496 1.769 0.535 0.468 0.800 0.600 CB 1.381 V: 7 6.786 1.890 0.144 0.784 0.667 0.333 O 1.497 W: 8 2.845 1.657 0.175 0.198 0.571 0.286 O 1.386 6 residues pruned to eliminate duplicates X: 6 7.297 1.747 0.683 0.763 0.800 0.800 CB 1.098 Y: 8 3.932 1.504 0.511 0.208 0.857 0.429 N 1.078 Z: 10 4.110 1.559 0.436 0.162 0.667 0.222 O 1.387 8 residues pruned to eliminate duplicates Z: 8 6.577 2.010 0.165 0.343 0.714 0.429 CB 1.764 Z: 7 3.510 1.669 0.345 0.651 0.500 0.333 CB 1.109 7 1.953 1.657 0.275 0.327 0.667 0.500 CB 0.684 ? Z: 6 3.441 1.752 0.089 0.298 0.800 0.600 N 1.264 Z: 6 6.432 1.721 0.316 0.358 1.000 0.200 CB 1.481 Z: 9 5.806 1.588 0.414 0.349 0.750 0.625 N 1.435 9 residues pruned to eliminate duplicates Z: 6 5.383 1.762 0.252 0.313 1.000 0.800 N 1.342 Z: 7 3.663 1.727 0.081 0.583 0.833 0.500 CB 0.887 Z: 9 6.017 1.516 0.682 0.320 0.875 0.750 O 1.162 9 1.740 1.655 -0.164 0.267 0.625 0.250 CB 0.928 ? Z: 7 6.354 1.714 0.258 0.539 1.000 0.333 N 1.158 Z: 6 4.839 1.571 0.619 0.395 0.800 0.800 N 1.188 6 residues pruned to eliminate duplicates Z: 9 5.557 1.741 0.359 0.183 0.875 0.500 N 1.389 Z: 6 2.623 1.726 0.400 0.100 0.600 0.200 N 1.348 Z: 6 5.606 1.747 0.143 0.589 1.000 0.400 CB 1.152 Z: 7 4.361 1.592 0.329 0.383 0.833 0.667 O 1.143 Z: 7 5.453 1.706 0.294 0.454 0.667 0.667 N 1.585 Z: 6 2.736 1.775 -0.128 0.279 0.800 0.800 CB 1.268 Z: 6 4.853 1.220 0.554 0.766 1.000 0.800 C 0.904 Z: 9 3.201 1.646 0.053 0.228 0.750 0.250 CB 1.197 Z: 7 4.843 1.871 0.316 0.512 0.500 0.333 CB 1.586 Z: 7 2.368 1.646 0.351 0.248 0.667 0.500 CB 0.872 Z: 6 3.710 1.743 0.055 0.297 0.800 0.600 N 1.416 Z: 6 6.596 2.388 0.359 0.451 0.600 0.400 CB 1.592 Z: 6 2.581 1.542 0.128 0.328 0.800 0.400 CB 1.002 Z: 10 6.661 1.704 0.130 0.434 1.000 0.222 CB 1.235 6 1.621 1.259 0.103 0.325 1.000 0.800 CB 0.632 ? Z: 6 2.755 1.297 0.148 0.260 1.000 0.200 CB 1.088 Z: 9 3.300 1.690 0.030 0.278 0.625 0.250 CB 1.378 7 residues pruned to eliminate duplicates Z: 12 3.225 1.420 0.408 0.166 0.727 0.455 CB 1.005 Z: 6 3.524 1.938 0.660 0.280 0.400 0.200 O 1.570 Z: 6 3.753 1.528 0.560 0.665 0.600 0.600 CB 1.007 Z: 6 4.187 1.835 0.568 0.318 0.600 0.200 CB 1.325 Z: 6 3.121 1.436 0.020 0.410 0.800 0.400 N 1.309 Z: 12 10.159 2.174 0.432 0.353 0.727 0.182 N 1.586 6 residues pruned to eliminate duplicates Z: 6 4.709 1.583 0.363 0.476 1.000 0.400 CB 1.000 6 residues pruned to eliminate duplicates Z: 8 6.080 1.346 0.273 0.805 1.000 0.857 O 1.028 Z: 10 7.710 1.759 0.327 0.529 0.889 0.333 CB 1.204 Z: 6 2.577 1.647 0.383 0.200 0.600 0.200 CB 1.204 6 residues pruned to eliminate duplicates Z: 8 4.393 1.544 0.790 0.270 0.714 0.429 CB 1.092 Z: 8 5.798 1.450 0.062 0.821 1.000 0.857 CB 1.077 8 residues pruned to eliminate duplicates Z: 6 4.199 1.519 0.278 0.389 0.800 0.400 CB 1.359 Z: 6 3.223 1.339 0.813 0.270 0.800 0.200 N 0.965 7 1.409 1.536 -0.118 0.093 0.667 0.333 CB 1.074 ? Z: 7 6.088 1.809 0.390 0.466 0.833 0.500 N 1.228 6 1.902 1.707 -0.207 0.279 0.600 0.400 O 1.344 ? Z: 6 3.563 1.519 0.043 0.437 0.800 0.400 O 1.342 Z: 8 3.678 1.821 0.337 0.214 0.571 0.429 N 1.401 8 residues pruned to eliminate duplicates Z: 7 2.873 1.550 0.291 0.257 0.667 0.500 CB 1.161 Z: 6 8.628 1.645 0.883 0.815 0.800 0.600 CB 1.184 6 1.754 1.435 0.151 0.302 0.600 0.400 CB 0.987 ? Z: 6 4.947 1.649 0.322 0.721 0.800 0.600 CB 1.039 6 1.271 1.170 0.208 0.290 0.600 0.400 CB 0.848 ? Z: 7 6.804 1.747 0.221 0.462 1.000 0.333 CB 1.353 Z: 17 3.890 1.550 0.112 0.193 0.750 0.250 CB 1.086 7 1.710 1.406 0.017 0.218 0.667 0.167 O 1.020 ? Z: 8 4.019 1.779 0.207 0.205 0.714 0.286 N 1.404 Z: 9 2.738 1.654 0.125 0.226 0.750 0.250 CB 0.955 6 0.938 1.295 0.334 0.100 0.600 0.600 CB 0.675 ? Z: 8 11.299 1.652 1.251 0.570 1.000 0.571 O 1.074 Z: 7 2.737 1.507 0.245 0.324 0.667 0.500 CB 1.085 Z: 7 5.503 2.337 0.835 0.105 0.500 0.333 N 1.732 Using tripeptides from previous cycle as seeds Z: 7 4.507 1.720 0.522 0.219 0.667 0.333 O 1.467 7 residues pruned to eliminate duplicates Z: 9 3.423 1.585 0.217 0.222 0.625 0.500 O 1.390 8 residues pruned to eliminate duplicates Z: 6 2.352 1.340 0.862 0.419 0.400 0.400 N 1.147 Z: 6 5.771 1.632 0.474 0.387 1.000 1.000 CB 1.210 12 residues pruned to eliminate duplicates Z: 9 5.145 1.666 0.544 0.309 0.625 0.500 CB 1.399 9 residues pruned to eliminate duplicates Z: 7 3.514 1.883 0.266 0.179 0.667 0.167 CB 1.329 Z: 7 3.601 1.180 0.435 0.564 0.833 0.500 N 0.979 Z: 7 3.186 1.102 0.790 0.471 0.833 0.333 O 0.815 7 residues pruned to eliminate duplicates Z: 6 7.818 1.532 0.910 0.574 0.800 0.400 O 1.390 Z: 7 2.883 1.629 0.144 0.269 0.833 0.333 CB 0.985 7 residues pruned to eliminate duplicates Z: 12 4.207 1.793 0.211 0.197 0.545 0.364 CB 1.538 12 residues pruned to eliminate duplicates Z: 9 3.231 2.055 0.068 0.235 0.500 0.250 CB 1.416 9 residues pruned to eliminate duplicates 6 1.979 2.014 -0.128 0.265 0.400 0.200 CB 1.646 ? Z: 7 2.397 1.704 0.255 0.107 0.667 0.500 CB 1.131 Z: 8 5.185 1.490 0.427 0.717 1.000 0.714 CB 0.757 8 residues pruned to eliminate duplicates Z: 6 5.367 1.668 0.503 0.728 1.000 0.400 CB 0.780 8 residues pruned to eliminate duplicates Z: 6 3.588 1.630 0.736 0.496 0.600 0.400 CB 0.949 6 residues pruned to eliminate duplicates Z: 15 8.140 1.967 0.373 0.217 0.786 0.429 N 1.430 Z: 9 8.514 1.652 0.455 0.529 0.875 0.375 O 1.391 8 residues pruned to eliminate duplicates Z: 6 4.677 1.638 0.900 0.336 0.600 0.200 O 1.340 6 residues pruned to eliminate duplicates Z: 8 3.824 1.895 0.031 0.377 0.714 0.143 CB 1.181 Z: 8 7.994 1.976 0.338 0.370 0.857 0.286 CB 1.533 8 residues pruned to eliminate duplicates 7 1.227 1.825 0.187 0.249 0.333 0.000 CB 0.925 ? Z: 12 5.175 1.607 0.031 0.372 0.818 0.545 N 1.320 21 residues pruned to eliminate duplicates Z: 6 7.294 1.927 0.272 0.744 0.800 0.400 CB 1.338 6 residues pruned to eliminate duplicates Z: 6 5.384 2.042 0.453 0.436 0.600 0.400 CB 1.445 Z: 8 8.459 1.647 0.738 0.780 0.857 0.571 CB 1.019 12 residues pruned to eliminate duplicates Z: 7 8.113 1.797 0.501 0.736 1.000 1.000 CB 0.993 8 residues pruned to eliminate duplicates Z: 7 3.851 1.602 0.363 0.644 0.667 0.500 CB 0.945 Z: 6 5.281 1.807 0.240 0.608 0.800 0.200 CB 1.189 7 residues pruned to eliminate duplicates Z: 6 9.206 2.126 0.170 0.490 1.000 0.400 CB 1.672 Z: 6 5.986 2.054 0.701 0.319 0.600 0.000 CB 1.558 6 residues pruned to eliminate duplicates Z: 9 8.787 1.906 0.240 0.541 0.875 0.500 CB 1.443 9 residues pruned to eliminate duplicates Z: 7 8.751 1.970 0.291 0.560 0.833 0.500 N 1.590 7 residues pruned to eliminate duplicates Z: 9 8.186 2.038 -0.001 0.655 0.875 0.375 CB 1.408 9 residues pruned to eliminate duplicates Z: 7 12.512 1.965 0.401 0.706 1.000 0.667 CB 1.538 9 residues pruned to eliminate duplicates Z: 7 10.052 2.120 0.232 0.758 0.833 0.667 CB 1.499 7 residues pruned to eliminate duplicates Z: 8 8.452 1.894 0.527 0.677 0.714 0.429 O 1.314 8 residues pruned to eliminate duplicates Z: 8 10.296 2.010 0.340 0.763 0.857 0.714 O 1.335 7 residues pruned to eliminate duplicates Z: 6 5.033 1.867 0.741 0.743 0.600 0.200 CB 0.928 5 residues pruned to eliminate duplicates Z: 10 7.203 1.465 0.518 0.638 0.778 0.222 N 1.221 Z: 8 6.890 1.622 0.245 0.787 0.857 0.714 CB 1.169 8 residues pruned to eliminate duplicates Z: 9 7.326 1.694 0.377 0.519 0.750 0.500 O 1.452 9 residues pruned to eliminate duplicates Z: 7 5.434 1.542 0.395 0.817 0.833 0.833 O 0.940 7 residues pruned to eliminate duplicates Z: 6 3.275 1.585 0.734 0.406 0.800 0.200 CB 0.735 Z: 8 9.836 1.707 0.397 0.746 1.000 0.571 CB 1.251 Z: 7 12.022 1.843 0.495 0.846 0.833 0.500 O 1.588 8 residues pruned to eliminate duplicates Z: 7 12.766 1.796 0.671 0.879 1.000 0.500 CB 1.259 7 residues pruned to eliminate duplicates Z: 6 8.143 1.983 0.670 0.669 0.600 0.200 CB 1.568 6 residues pruned to eliminate duplicates Z: 6 5.315 1.939 0.737 0.700 0.400 0.200 CB 1.470 6 residues pruned to eliminate duplicates Z: 8 7.916 1.995 0.230 0.413 0.857 0.714 N 1.558 7 residues pruned to eliminate duplicates Z: 8 13.043 1.619 0.705 0.864 1.000 0.571 O 1.309 7 residues pruned to eliminate duplicates Z: 7 9.292 1.770 0.333 0.766 0.833 0.500 O 1.524 7 residues pruned to eliminate duplicates Z: 8 8.650 2.001 0.445 0.492 0.714 0.571 O 1.596 8 residues pruned to eliminate duplicates Z: 9 11.064 1.927 0.274 0.534 1.000 0.625 O 1.541 9 residues pruned to eliminate duplicates Z: 10 4.394 1.430 0.830 0.179 0.667 0.000 C 1.236 4 residues pruned to eliminate duplicates Z: 14 12.760 2.121 0.743 0.597 0.769 0.308 CB 1.134 Z: 14 19.013 2.187 0.721 0.754 0.846 0.692 CB 1.321 14 residues pruned to eliminate duplicates Z: 9 9.539 2.521 0.162 0.611 0.750 0.250 CB 1.383 8 residues pruned to eliminate duplicates Z: 10 15.419 2.612 0.472 0.626 0.778 0.556 CB 1.527 10 residues pruned to eliminate duplicates Z: 13 21.242 2.358 0.160 0.835 1.000 0.583 CB 1.679 15 residues pruned to eliminate duplicates Z: 12 23.885 2.457 0.621 0.794 0.818 0.545 CB 1.708 21 residues pruned to eliminate duplicates Z: 12 19.514 2.389 0.481 0.686 0.818 0.636 CB 1.714 12 residues pruned to eliminate duplicates Z: 9 19.945 2.608 0.279 0.716 0.875 0.375 CB 1.986 9 residues pruned to eliminate duplicates Z: 12 16.074 2.145 0.669 0.476 0.818 0.455 CB 1.695 12 residues pruned to eliminate duplicates Z: 10 13.035 2.206 0.335 0.700 1.000 0.667 CB 1.229 10 residues pruned to eliminate duplicates Z: 10 9.815 2.461 0.337 0.411 0.667 0.333 CB 1.637 Z: 9 3.588 1.528 0.664 0.297 0.625 0.250 CB 1.002 7 residues pruned to eliminate duplicates Z: 8 6.567 1.769 0.293 0.496 0.857 0.429 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 6.884 1.657 0.702 0.611 1.000 0.167 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 2.314 1.546 0.827 0.729 0.800 0.600 CB 0.373 6 residues pruned to eliminate duplicates Z: 11 6.463 1.677 0.539 0.363 0.900 0.300 CB 1.019 11 residues pruned to eliminate duplicates 6 1.557 1.578 0.469 0.441 0.600 0.000 CB 0.532 ? Z: 9 3.690 1.640 0.453 0.244 0.625 0.375 N 1.177 9 residues pruned to eliminate duplicates Z: 6 5.817 1.712 0.436 0.471 0.800 0.400 O 1.363 Z: 6 3.314 1.717 0.681 0.494 0.600 0.400 CB 0.861 6 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 8 F: 11 G: 7 H: 6 I: 7 J: 6 K: 9 L: 15 M: 7 N: 6 O: 11 P: 10 Q: 7 R: 10 S: 14 T: 13 U: 6 CC for partial structure against native data = 13.13 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.601, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.681, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.661, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.646, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2003 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: 7 2.437 2.235 0.622 0.338 0.667 0.500 CB 0.491 B: 7 3.851 2.115 -0.113 0.676 0.833 0.833 CB 0.855 C: 11 9.174 1.990 0.310 0.315 0.800 0.400 CB 1.706 D: 8 16.686 2.252 0.595 0.509 1.000 0.571 CB 1.739 E: 7 3.570 1.775 0.178 0.293 0.667 0.333 CB 1.318 F: 7 7.018 1.925 0.148 0.590 0.833 0.667 CB 1.428 G: 7 3.029 1.564 0.029 0.685 0.667 0.667 CB 0.973 H: 7 6.769 2.007 0.159 0.779 0.667 0.667 O 1.393 I: 7 3.037 1.855 0.694 0.429 0.667 0.167 CB 0.637 J: 6 3.768 1.871 0.026 0.465 1.000 1.000 CB 0.910 K: 10 3.861 1.739 0.398 0.191 0.556 0.444 O 1.379 L: 6 5.922 2.063 0.180 0.494 0.800 0.400 CB 1.368 M: 6 2.783 1.542 0.418 0.569 0.600 0.400 CB 0.887 N: 6 3.480 1.789 -0.036 0.483 0.600 0.600 O 1.531 O: 8 10.498 1.954 0.506 0.773 0.857 0.857 CB 1.235 P: 7 4.231 1.905 0.145 0.332 0.833 0.333 N 1.142 Q: 6 4.247 1.765 0.100 0.703 0.800 0.400 CB 1.017 6 1.857 1.887 0.629 0.270 0.400 0.200 CB 0.877 ? R: 6 4.404 2.057 -0.128 0.496 0.800 0.600 CB 1.378 S: 6 4.972 1.518 0.479 0.482 0.800 0.400 N 1.261 T: 7 9.523 2.496 0.249 0.518 0.833 0.500 CB 1.470 U: 6 5.301 1.623 0.633 0.439 0.800 0.400 CB 1.192 V: 7 7.371 1.786 0.699 0.503 0.667 0.500 CB 1.483 W: 7 4.600 1.622 0.616 0.334 0.667 0.333 CB 1.289 7 0.949 1.217 0.143 0.235 0.500 0.500 N 0.758 ? X: 7 3.160 1.566 0.614 0.357 0.500 0.333 CB 1.191 Y: 9 2.392 1.368 0.255 0.188 0.750 0.250 CB 0.955 Z: 9 3.333 1.779 0.126 0.133 0.625 0.250 N 1.488 Z: 7 3.981 1.793 0.176 0.292 0.833 0.333 CB 1.168 Z: 6 4.544 1.618 0.941 0.300 0.600 0.400 O 1.348 Z: 6 6.781 1.630 0.340 0.652 1.000 0.400 N 1.205 Z: 7 3.595 1.665 0.401 0.455 0.833 0.333 CB 0.791 6 1.287 1.539 0.546 0.299 0.600 0.600 CB 0.505 ? Z: 7 3.831 1.847 0.097 0.344 0.667 0.333 CB 1.372 Z: 7 7.494 1.685 0.641 0.653 0.667 0.333 O 1.440 7 residues pruned to eliminate duplicates Z: 6 4.608 1.677 0.649 0.365 0.600 0.400 N 1.436 9 1.747 1.798 0.145 0.301 0.625 0.375 CB 0.600 ? Z: 10 6.575 1.613 0.605 0.393 0.889 0.556 CB 1.067 Z: 7 16.459 1.988 0.816 0.677 0.833 0.500 O 1.898 6 1.638 1.546 0.463 0.103 0.400 0.200 CB 1.343 ? 6 1.600 1.327 0.111 0.300 0.800 0.600 O 0.758 ? Z: 9 3.665 1.382 0.478 0.302 0.625 0.250 CB 1.265 Z: 6 3.411 1.279 0.489 0.743 0.800 0.600 N 0.805 Z: 6 3.840 2.493 0.155 0.440 0.400 0.200 CB 1.587 6 1.735 1.502 0.130 0.238 0.800 0.200 N 0.775 ? Z: 11 3.829 1.519 0.289 0.284 0.800 0.400 O 0.986 Z: 6 2.647 1.710 0.085 0.251 0.600 0.000 CB 1.415 Z: 7 3.561 1.654 0.201 0.228 0.833 0.333 CB 1.207 Z: 6 6.368 1.433 1.318 0.535 0.800 0.800 O 1.036 Z: 8 4.536 1.564 0.091 0.398 1.000 0.286 CB 1.119 Z: 7 2.626 1.397 0.338 0.372 0.667 0.667 CB 0.987 Z: 6 2.368 1.559 -0.076 0.293 0.800 0.400 CB 1.159 Z: 6 5.284 1.833 0.264 0.611 0.800 0.400 N 1.148 6 residues pruned to eliminate duplicates Z: 6 3.463 1.797 -0.145 0.395 0.800 0.400 CB 1.408 6 1.073 1.605 0.286 0.100 0.600 0.400 CB 0.646 ? Z: 6 3.311 1.747 0.409 0.390 0.800 0.600 CB 0.844 Z: 12 8.437 1.958 0.269 0.680 0.818 0.364 CB 1.060 Z: 6 8.256 2.200 0.162 0.400 1.000 0.400 N 1.604 Z: 6 5.708 1.695 0.341 0.312 1.000 0.400 O 1.384 Z: 9 2.684 1.776 0.021 0.267 0.750 0.250 CB 0.909 Z: 7 2.746 1.490 0.217 0.320 0.667 0.500 CB 1.131 Z: 8 6.735 1.648 0.403 0.536 0.857 0.714 CB 1.239 7 residues pruned to eliminate duplicates 7 1.767 1.405 0.004 0.238 0.667 0.667 CB 1.039 ? Z: 6 3.717 1.601 0.089 0.276 1.000 0.400 O 1.229 Z: 7 4.316 1.640 -0.086 0.513 0.833 0.500 CB 1.392 7 1.879 1.859 -0.185 0.220 0.500 0.333 CB 1.405 ? Z: 7 4.779 1.311 0.334 0.555 1.000 0.667 O 1.057 Z: 7 2.863 1.572 0.613 0.221 0.500 0.333 N 1.279 Z: 15 10.150 2.044 0.303 0.292 0.786 0.500 N 1.636 Z: 8 2.403 1.304 0.365 0.220 0.714 0.286 N 0.991 Z: 6 3.872 1.274 0.138 0.651 1.000 0.800 O 1.038 6 1.923 1.681 0.241 0.118 0.600 0.400 CB 1.112 ? Z: 7 2.990 1.333 0.148 0.493 0.833 0.500 CB 0.964 Z: 11 3.853 1.563 0.485 0.238 0.600 0.500 N 1.186 Z: 6 3.598 1.915 0.319 0.186 0.800 0.400 CB 1.161 6 1.410 1.276 0.617 0.298 0.400 0.400 CB 0.958 ? Z: 8 4.703 1.643 0.509 0.288 0.714 0.286 CB 1.274 Z: 9 8.652 1.713 1.020 0.460 0.750 0.375 N 1.228 Z: 6 2.037 1.648 0.134 0.358 0.400 0.200 N 1.420 Z: 7 8.056 1.371 1.158 0.696 1.000 0.500 CB 0.930 Z: 7 3.054 1.627 0.234 0.240 0.667 0.167 N 1.259 6 0.880 1.159 0.617 0.159 0.400 0.000 CB 0.797 ? Z: 7 8.502 1.532 0.428 0.745 1.000 0.833 O 1.274 6 0.969 1.744 -0.103 0.118 0.400 0.200 O 1.121 ? Using tripeptides from previous cycle as seeds Z: 8 3.088 1.781 0.131 0.193 0.571 0.000 CB 1.463 9 residues pruned to eliminate duplicates Z: 6 2.661 1.834 0.149 0.257 0.600 0.400 CB 1.244 5 residues pruned to eliminate duplicates Z: 6 5.509 1.570 0.285 0.327 1.000 0.200 CA 1.476 Z: 6 8.809 1.652 0.556 0.708 1.000 0.600 CB 1.269 Z: 6 3.131 1.811 0.960 0.261 0.400 0.400 N 1.297 6 residues pruned to eliminate duplicates Z: 7 5.907 1.959 0.041 0.544 0.833 0.500 CB 1.360 Z: 7 10.317 1.795 0.787 0.616 0.833 0.333 O 1.412 7 residues pruned to eliminate duplicates Z: 10 8.105 1.567 0.509 0.624 0.889 0.444 O 1.144 6 residues pruned to eliminate duplicates Z: 7 7.523 1.739 0.879 0.660 0.667 0.500 CB 1.216 7 residues pruned to eliminate duplicates Z: 6 7.270 1.815 0.799 0.614 0.800 0.200 CB 1.118 6 residues pruned to eliminate duplicates Z: 7 2.352 1.632 0.071 0.272 0.500 0.333 O 1.422 Z: 6 2.430 1.348 0.911 0.100 0.600 0.400 N 1.172 Z: 6 3.641 1.335 0.133 0.687 0.800 0.400 O 1.133 Z: 7 7.922 1.539 0.975 0.427 1.000 0.500 O 1.148 Z: 6 5.153 1.792 0.220 0.591 0.800 0.600 N 1.209 6 residues pruned to eliminate duplicates Z: 6 3.813 1.718 0.078 0.433 0.800 0.600 CB 1.234 6 residues pruned to eliminate duplicates Z: 10 6.326 1.911 0.221 0.317 0.778 0.556 CB 1.423 Z: 6 4.194 1.693 0.608 0.399 0.600 0.400 CB 1.277 Z: 8 7.449 1.616 0.315 0.636 0.857 0.429 N 1.361 6 residues pruned to eliminate duplicates Z: 7 11.088 1.747 0.458 0.814 1.000 0.500 CB 1.353 7 residues pruned to eliminate duplicates Z: 6 3.597 1.787 -0.036 0.452 0.800 0.400 CB 1.226 6 residues pruned to eliminate duplicates Z: 6 2.327 1.480 -0.173 0.380 0.800 0.400 N 1.208 Z: 6 3.722 1.463 0.445 0.334 0.800 0.400 N 1.181 Z: 11 3.376 1.191 0.510 0.391 0.700 0.300 N 0.952 Z: 6 7.762 1.834 0.463 0.747 0.800 0.400 CB 1.297 Z: 8 11.502 1.722 0.637 0.848 1.000 0.857 CB 1.144 6 residues pruned to eliminate duplicates Z: 8 7.939 1.740 0.608 0.752 0.857 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 7 5.313 1.740 0.612 0.442 0.667 0.500 O 1.232 7 residues pruned to eliminate duplicates Z: 6 10.279 1.865 0.689 0.814 1.000 0.800 CB 1.111 6 residues pruned to eliminate duplicates Z: 9 3.160 1.678 0.282 0.128 0.625 0.500 O 1.323 Z: 8 3.275 1.366 0.381 0.629 0.857 0.429 CB 0.678 Z: 7 9.210 1.883 0.106 0.733 1.000 0.667 CB 1.464 Z: 7 7.546 1.856 -0.052 0.724 1.000 0.500 CB 1.430 7 residues pruned to eliminate duplicates Z: 9 8.136 2.016 0.103 0.589 0.875 0.500 CB 1.358 Z: 9 8.171 1.966 0.499 0.593 0.750 0.500 CB 1.196 25 residues pruned to eliminate duplicates Z: 7 8.224 2.008 0.314 0.612 0.833 0.333 N 1.374 Z: 9 9.298 1.976 0.160 0.812 0.750 0.625 CB 1.457 12 residues pruned to eliminate duplicates Z: 9 9.037 1.969 0.218 0.730 0.750 0.625 CB 1.445 8 residues pruned to eliminate duplicates Z: 6 9.169 2.040 0.469 0.789 1.000 0.400 CB 1.062 6 residues pruned to eliminate duplicates Z: 9 5.868 1.734 0.303 0.392 0.750 0.375 O 1.374 9 residues pruned to eliminate duplicates Z: 9 4.023 1.406 0.618 0.356 0.750 0.250 N 0.973 Z: 9 4.672 1.644 0.279 0.566 0.625 0.375 CB 1.179 7 residues pruned to eliminate duplicates Z: 8 7.596 1.625 0.691 0.662 0.857 0.143 CB 1.049 9 residues pruned to eliminate duplicates Z: 8 6.377 1.697 0.647 0.600 0.571 0.143 CB 1.372 8 residues pruned to eliminate duplicates Z: 8 3.672 1.773 0.113 0.331 0.714 0.286 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 5.398 1.653 0.355 0.393 0.714 0.429 N 1.429 7 residues pruned to eliminate duplicates Z: 10 6.692 1.588 0.516 0.625 0.778 0.444 CB 1.059 9 residues pruned to eliminate duplicates Z: 8 8.633 1.668 0.500 0.596 1.000 0.429 CB 1.190 8 residues pruned to eliminate duplicates Z: 7 11.301 1.775 0.634 0.850 0.833 0.667 O 1.414 Z: 8 13.126 1.702 0.827 0.770 1.000 0.429 CB 1.256 7 residues pruned to eliminate duplicates Z: 9 9.385 1.611 0.686 0.739 0.875 0.500 CB 1.127 9 residues pruned to eliminate duplicates Z: 7 6.972 1.909 0.533 0.658 0.833 0.667 CB 1.008 7 residues pruned to eliminate duplicates Z: 6 2.685 1.968 0.118 0.435 0.800 0.400 CB 0.730 6 residues pruned to eliminate duplicates Z: 10 4.342 1.963 0.169 0.196 0.667 0.444 N 1.360 Z: 8 8.558 2.128 0.451 0.398 0.714 0.571 CB 1.634 22 residues pruned to eliminate duplicates Z: 6 10.033 2.079 0.445 0.574 0.800 0.600 O 1.738 6 residues pruned to eliminate duplicates Z: 10 6.316 1.846 0.212 0.262 0.778 0.444 O 1.588 10 residues pruned to eliminate duplicates Z: 8 11.047 2.044 0.569 0.416 0.857 0.429 CB 1.659 8 residues pruned to eliminate duplicates Z: 6 12.425 2.098 0.559 0.510 1.000 0.600 CB 1.683 6 residues pruned to eliminate duplicates Z: 7 10.240 2.012 0.816 0.395 0.833 0.500 CB 1.534 Z: 7 16.417 2.662 0.476 0.729 0.833 0.667 CB 1.665 Z: 7 9.493 2.541 0.251 0.633 0.833 0.667 CB 1.291 7 residues pruned to eliminate duplicates Z: 9 19.720 2.491 0.907 0.521 0.750 0.375 CB 1.916 7 residues pruned to eliminate duplicates Z: 13 17.403 2.308 0.614 0.629 0.833 0.417 CB 1.433 16 residues pruned to eliminate duplicates Z: 11 14.457 2.185 0.362 0.714 0.800 0.500 CB 1.581 10 residues pruned to eliminate duplicates Z: 9 16.808 2.465 0.102 0.819 1.000 0.625 CB 1.658 9 residues pruned to eliminate duplicates Z: 7 8.644 2.040 0.499 0.412 0.833 0.500 N 1.518 7 residues pruned to eliminate duplicates Z: 6 6.379 1.846 0.319 0.531 0.800 0.800 CB 1.421 6 residues pruned to eliminate duplicates Z: 6 4.129 1.863 0.660 0.382 0.400 0.200 O 1.693 6 residues pruned to eliminate duplicates Z: 9 9.985 2.418 0.549 0.418 0.750 0.125 CB 1.369 9 residues pruned to eliminate duplicates Z: 7 3.145 1.588 0.108 0.480 0.833 0.500 CB 0.893 Z: 7 2.789 1.690 0.292 0.123 0.667 0.167 CB 1.255 Z: 9 4.429 1.546 0.340 0.487 0.875 0.250 CB 0.875 Z: 10 6.507 1.534 0.190 0.708 1.000 0.667 CB 0.983 9 residues pruned to eliminate duplicates Z: 9 5.380 1.642 0.097 0.693 1.000 0.125 CB 0.885 9 residues pruned to eliminate duplicates Z: 7 3.052 1.622 0.431 0.630 0.833 0.500 CB 0.570 7 residues pruned to eliminate duplicates Z: 6 4.917 1.931 0.705 0.279 0.600 0.400 CB 1.429 Z: 6 5.748 1.933 0.692 0.465 0.800 0.400 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 6.361 1.752 0.468 0.474 0.800 0.400 CB 1.420 5 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 6 E: 6 F: 6 G: 8 H: 8 I: 7 J: 6 K: 11 L: 6 M: 7 N: 8 O: 8 P: 12 Q: 8 R: 10 S: 14 T: 10 U: 6 CC for partial structure against native data = 12.02 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.608, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.659, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.653, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.646, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.642, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2028 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 532 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 2.568 2.370 0.666 0.206 0.333 0.167 CB 1.128 B: 8 4.374 2.312 0.095 0.236 0.571 0.286 CB 1.553 C: 8 8.312 2.184 0.803 0.328 0.571 0.286 N 1.685 D: 6 5.074 1.968 0.740 0.304 0.600 0.400 N 1.373 E: 6 3.621 2.528 0.275 0.293 0.400 0.400 N 1.582 F: 6 9.143 2.071 0.382 0.580 1.000 0.800 N 1.322 G: 10 6.802 2.395 0.337 0.176 0.778 0.556 CB 1.346 H: 6 2.478 1.830 0.157 0.300 0.600 0.400 O 1.090 I: 7 2.786 2.049 0.372 0.258 0.500 0.333 N 1.067 6 residues pruned to eliminate duplicates J: 14 3.436 1.577 0.224 0.174 0.615 0.231 CB 1.190 K: 9 3.891 1.797 -0.076 0.316 0.750 0.250 CB 1.354 7 residues pruned to eliminate duplicates L: 11 7.664 2.204 0.796 0.258 0.600 0.500 O 1.347 M: 7 3.083 1.870 -0.173 0.258 0.667 0.333 CB 1.612 N: 9 7.112 1.471 0.510 0.687 0.750 0.500 CB 1.271 O: 7 7.342 1.758 0.296 0.627 0.833 0.833 CB 1.400 P: 6 5.412 1.713 0.244 0.728 0.800 0.600 N 1.156 Q: 8 2.611 1.567 0.394 0.184 0.714 0.429 CB 0.925 R: 7 7.041 1.795 0.785 0.394 0.667 0.333 CB 1.505 S: 7 3.630 1.654 0.100 0.269 0.833 0.500 CB 1.271 T: 7 4.020 1.630 0.418 0.332 0.833 0.167 CB 1.023 U: 6 4.964 1.782 0.352 0.438 0.800 0.400 N 1.228 V: 6 6.624 1.538 0.731 0.597 0.800 0.400 O 1.267 W: 6 3.698 2.025 -0.126 0.749 0.800 0.800 CB 0.935 6 residues pruned to eliminate duplicates X: 6 3.439 1.705 0.387 0.298 0.600 0.400 N 1.357 Y: 6 5.319 1.566 0.429 0.673 0.800 0.600 CB 1.133 Z: 8 4.673 1.827 -0.099 0.370 0.857 0.571 CB 1.439 Z: 6 2.476 1.742 0.427 0.218 0.600 0.400 CB 1.033 Z: 9 12.978 2.365 0.451 0.541 0.750 0.250 N 1.712 9 residues pruned to eliminate duplicates Z: 6 2.382 1.636 -0.035 0.465 0.600 0.600 O 1.165 Z: 7 2.674 1.608 0.828 0.623 0.667 0.333 CB 0.496 Z: 12 4.082 1.562 0.272 0.242 0.727 0.273 O 1.149 6 residues pruned to eliminate duplicates Z: 6 6.511 1.812 0.094 0.664 1.000 0.600 CB 1.261 Z: 6 5.150 1.967 0.243 0.852 0.600 0.400 CB 1.161 Z: 6 2.327 1.869 0.043 0.360 0.600 0.400 CB 1.035 4 residues pruned to eliminate duplicates Z: 6 4.062 1.574 0.507 0.410 0.600 0.200 N 1.404 Z: 6 2.354 1.698 0.353 0.373 0.400 0.400 O 1.312 7 1.405 1.469 0.069 0.275 0.500 0.500 CB 0.943 ? Z: 9 3.429 1.460 0.602 0.269 0.875 0.375 N 0.771 Z: 6 2.084 1.560 -0.133 0.418 0.600 0.400 O 1.251 Z: 9 4.095 1.784 0.267 0.297 0.625 0.250 CB 1.285 Z: 8 4.016 1.712 0.770 0.216 0.571 0.286 N 1.224 Z: 6 2.340 1.329 0.590 0.616 0.800 0.200 CB 0.555 Z: 6 5.216 1.798 0.116 0.701 1.000 0.800 CB 0.968 Z: 9 4.674 1.618 0.214 0.379 0.750 0.125 CB 1.276 Z: 6 5.678 1.797 0.270 0.792 1.000 0.600 CB 0.861 Z: 8 5.001 1.814 0.369 0.626 0.857 0.571 CB 0.789 Z: 7 7.874 1.800 0.055 0.778 1.000 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 6 5.153 1.656 0.481 0.420 0.800 0.400 N 1.277 6 residues pruned to eliminate duplicates Z: 6 2.464 1.577 0.125 0.278 0.800 0.600 O 0.997 Z: 6 3.634 1.955 0.199 0.403 0.600 0.400 CB 1.281 Z: 10 4.987 1.587 0.155 0.455 0.778 0.556 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 7.434 1.457 0.606 0.783 1.000 0.800 CB 1.107 7 1.941 1.462 0.240 0.258 0.500 0.333 N 1.153 ? Z: 8 2.919 2.061 0.463 0.081 0.571 0.143 N 1.103 4 residues pruned to eliminate duplicates Z: 8 3.689 1.546 0.937 0.281 0.571 0.286 N 1.043 Z: 7 3.474 1.846 -0.073 0.416 0.667 0.667 CB 1.357 Z: 8 4.557 1.547 0.423 0.209 1.000 0.429 CB 1.103 Z: 8 4.097 1.856 0.126 0.245 0.714 0.429 CB 1.392 Z: 7 3.019 1.574 0.166 0.360 0.833 0.667 CB 0.937 Z: 7 5.315 1.999 0.014 0.561 0.667 0.500 O 1.514 5 residues pruned to eliminate duplicates Z: 6 2.959 1.461 0.399 0.365 0.800 0.600 CB 0.935 Z: 6 3.036 1.360 0.530 0.397 0.600 0.200 CB 1.213 Z: 6 3.822 1.487 0.315 0.443 0.800 0.400 O 1.159 5 residues pruned to eliminate duplicates Z: 8 5.247 1.949 0.180 0.539 0.571 0.571 CB 1.452 8 residues pruned to eliminate duplicates Z: 6 2.429 1.310 0.493 0.519 0.600 0.400 CB 0.908 Z: 7 3.754 1.872 0.163 0.323 0.833 0.667 CB 1.026 Z: 6 2.248 1.732 -0.098 0.326 0.600 0.400 O 1.299 Z: 7 3.664 1.515 0.191 0.435 0.667 0.667 CB 1.330 Z: 6 9.258 1.860 0.906 0.567 0.800 0.400 O 1.368 Z: 6 3.024 1.183 0.208 0.575 1.000 0.400 CB 0.880 Z: 6 2.282 1.454 0.104 0.240 0.800 0.400 N 1.074 6 1.338 1.097 0.623 0.260 0.600 0.200 CB 0.737 ? Z: 6 7.701 1.695 0.665 0.774 0.800 0.800 CB 1.198 Z: 6 6.659 1.706 0.232 0.598 1.000 0.200 O 1.291 Z: 6 2.112 1.148 0.066 0.386 1.000 0.400 O 0.870 Z: 10 7.192 2.056 0.671 0.359 0.556 0.111 N 1.463 Z: 6 4.202 1.618 0.257 0.295 1.000 0.800 CB 1.162 6 1.129 1.606 0.132 0.109 0.400 0.400 CB 1.140 ? Z: 6 4.394 1.664 0.744 0.307 0.600 0.600 N 1.399 Z: 6 2.560 1.142 0.463 0.472 1.000 0.600 CB 0.705 Z: 6 7.673 2.044 0.124 0.491 1.000 0.400 N 1.507 6 residues pruned to eliminate duplicates Z: 6 2.932 1.587 0.120 0.292 0.800 0.600 CB 1.164 Using tripeptides from previous cycle as seeds Z: 6 3.221 1.658 0.261 0.160 0.800 0.200 CB 1.306 5 residues pruned to eliminate duplicates Z: 7 3.139 1.720 0.449 0.607 0.333 0.333 O 1.394 7 residues pruned to eliminate duplicates Z: 8 3.659 1.747 0.380 0.297 0.714 0.571 CB 1.008 Z: 9 6.222 1.682 0.491 0.475 0.625 0.375 O 1.439 8 residues pruned to eliminate duplicates 7 1.448 1.760 0.728 0.450 0.167 0.167 CB 1.228 ? 6 1.841 1.579 0.260 0.298 0.600 0.400 CB 0.865 ? Z: 7 3.745 1.779 0.130 0.290 0.833 0.167 O 1.155 Z: 7 3.048 1.599 0.497 0.272 0.500 0.000 CB 1.346 7 residues pruned to eliminate duplicates Z: 7 2.682 1.599 0.055 0.284 0.667 0.333 CB 1.242 7 residues pruned to eliminate duplicates Z: 7 4.941 1.945 0.318 0.259 0.667 0.333 CB 1.554 16 residues pruned to eliminate duplicates Z: 6 3.567 1.639 0.508 0.653 0.600 0.400 CB 0.933 Z: 8 6.805 1.695 0.271 0.522 1.000 0.429 CB 1.169 Z: 8 8.119 1.972 0.007 0.556 0.857 0.286 CB 1.708 8 residues pruned to eliminate duplicates Z: 6 3.481 1.833 0.405 0.164 0.600 0.400 N 1.518 Z: 6 3.071 1.770 0.307 0.453 0.400 0.400 O 1.556 Z: 6 2.848 1.553 0.535 0.284 0.600 0.200 CB 1.137 Z: 6 10.395 1.949 0.609 0.651 0.800 0.600 CB 1.610 6 residues pruned to eliminate duplicates Z: 6 10.086 1.868 0.357 0.673 1.000 0.600 O 1.516 6 residues pruned to eliminate duplicates Z: 6 5.114 1.920 0.052 0.510 0.800 0.800 O 1.402 6 residues pruned to eliminate duplicates Z: 11 5.944 1.654 0.506 0.428 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 6 6.294 1.794 0.614 0.537 0.800 0.400 CB 1.172 Z: 6 6.807 1.842 0.377 0.557 0.800 0.400 N 1.419 Z: 9 6.593 1.689 0.380 0.518 0.750 0.625 N 1.310 6 residues pruned to eliminate duplicates Z: 7 4.483 1.842 0.471 0.432 0.500 0.000 N 1.449 7 residues pruned to eliminate duplicates Z: 10 6.620 1.798 0.402 0.537 0.778 0.444 CB 1.086 10 residues pruned to eliminate duplicates Z: 6 3.019 1.936 0.041 0.555 0.400 0.200 CB 1.588 6 residues pruned to eliminate duplicates Z: 7 3.222 1.418 0.339 0.410 0.833 0.000 N 0.914 Z: 11 6.387 1.713 0.596 0.559 0.600 0.200 CB 1.163 15 residues pruned to eliminate duplicates Z: 13 8.560 1.627 0.365 0.548 0.833 0.333 CB 1.274 13 residues pruned to eliminate duplicates Z: 6 3.481 1.642 0.449 0.213 0.800 0.600 O 1.147 Z: 6 4.351 1.537 0.624 0.296 0.800 0.200 O 1.223 5 residues pruned to eliminate duplicates Z: 7 10.855 1.691 1.357 0.472 0.833 0.667 CB 1.372 7 residues pruned to eliminate duplicates Z: 6 3.367 1.699 -0.154 0.696 0.800 0.600 O 1.094 Z: 7 11.840 1.770 0.656 0.853 0.833 0.500 CB 1.462 6 residues pruned to eliminate duplicates Z: 8 12.329 1.743 0.660 0.873 0.857 0.714 CB 1.369 7 residues pruned to eliminate duplicates Z: 8 8.675 1.776 0.034 0.796 1.000 0.571 CB 1.377 8 residues pruned to eliminate duplicates Z: 7 5.612 1.748 0.576 0.539 0.667 0.333 CB 1.201 Z: 7 3.562 1.625 0.178 0.503 0.667 0.167 CB 1.135 Z: 10 8.036 1.558 0.678 0.734 0.778 0.556 CB 1.068 14 residues pruned to eliminate duplicates Z: 7 3.510 1.748 0.282 0.322 0.667 0.167 CB 1.166 Z: 10 3.609 1.744 -0.089 0.541 0.778 0.444 O 0.936 7 residues pruned to eliminate duplicates Z: 6 8.841 1.871 0.555 0.718 0.800 0.400 CB 1.395 21 residues pruned to eliminate duplicates Z: 7 6.090 1.777 0.334 0.736 0.833 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 8 10.649 1.999 0.264 0.650 0.857 0.429 CB 1.615 8 residues pruned to eliminate duplicates Z: 6 7.561 2.053 0.225 0.654 0.800 0.200 O 1.455 6 residues pruned to eliminate duplicates Z: 9 9.327 1.867 0.424 0.700 0.875 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 10 8.501 1.800 0.433 0.438 0.778 0.444 CB 1.507 10 residues pruned to eliminate duplicates Z: 8 6.624 1.881 0.846 0.509 0.714 0.571 CB 1.000 8 residues pruned to eliminate duplicates Z: 8 9.512 1.817 0.254 0.740 0.857 0.429 CB 1.485 Z: 6 14.301 1.907 0.571 0.864 1.000 0.400 O 1.565 8 residues pruned to eliminate duplicates Z: 6 7.012 1.863 0.784 0.650 0.600 0.200 CB 1.367 6 residues pruned to eliminate duplicates Z: 6 7.032 2.063 0.865 0.752 0.800 0.200 CB 0.816 6 residues pruned to eliminate duplicates Z: 6 6.386 2.020 0.693 0.482 0.600 0.200 CB 1.417 5 residues pruned to eliminate duplicates Z: 7 7.051 2.009 0.555 0.396 0.667 0.333 CB 1.542 Z: 6 2.888 1.994 0.305 0.237 0.600 0.600 N 1.122 6 residues pruned to eliminate duplicates Z: 6 10.391 1.999 0.344 0.608 1.000 0.400 CB 1.561 7 residues pruned to eliminate duplicates Z: 7 5.568 1.909 0.781 0.551 0.500 0.167 O 1.272 4 residues pruned to eliminate duplicates Z: 6 12.487 1.987 0.922 0.737 0.800 0.600 O 1.478 Z: 9 8.233 1.647 0.564 0.739 0.875 0.625 O 1.042 15 residues pruned to eliminate duplicates Z: 9 6.297 2.507 0.422 0.418 0.625 0.375 CB 1.089 Z: 9 13.823 2.622 0.035 0.660 0.750 0.375 CB 2.069 9 residues pruned to eliminate duplicates Z: 9 22.288 2.633 0.535 0.599 0.875 0.500 CB 2.028 9 residues pruned to eliminate duplicates Z: 12 19.083 2.377 0.461 0.551 0.909 0.636 CB 1.734 12 residues pruned to eliminate duplicates Z: 8 12.080 2.605 0.567 0.509 0.571 0.286 N 1.941 8 residues pruned to eliminate duplicates Z: 8 17.626 2.625 0.273 0.797 1.000 0.714 CB 1.538 8 residues pruned to eliminate duplicates Z: 9 17.978 2.539 0.077 0.860 0.875 0.875 O 1.954 8 residues pruned to eliminate duplicates Z: 8 21.405 2.549 0.568 0.789 1.000 0.714 CB 1.570 8 residues pruned to eliminate duplicates Z: 13 13.422 1.950 0.693 0.608 0.917 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 10 12.087 2.418 0.886 0.457 0.556 0.222 N 1.662 10 residues pruned to eliminate duplicates Z: 16 10.338 2.129 0.672 0.337 0.600 0.200 N 1.494 Z: 10 7.283 1.555 0.322 0.832 0.778 0.667 CB 1.141 Z: 8 8.270 1.576 0.655 0.593 1.000 0.571 O 1.097 10 residues pruned to eliminate duplicates Z: 10 4.818 1.517 0.149 0.657 0.778 0.444 CB 1.024 7 residues pruned to eliminate duplicates 6 1.441 1.450 0.253 0.494 0.400 0.200 CB 0.892 ? Z: 11 6.041 1.538 0.319 0.632 0.900 0.500 CB 0.924 11 residues pruned to eliminate duplicates Z: 7 2.375 1.674 0.351 0.333 0.500 0.333 CB 1.028 Z: 6 2.782 1.697 0.335 0.303 0.600 0.400 CB 1.140 7 residues pruned to eliminate duplicates 169 residues left after pruning, divided into chains as follows: A: 15 B: 9 C: 7 D: 6 E: 6 F: 6 G: 8 H: 7 I: 8 J: 7 K: 6 L: 12 M: 7 N: 8 O: 10 P: 10 Q: 7 R: 9 S: 10 T: 11 CC for partial structure against native data = 10.88 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.593, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.697, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.656, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.649, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, 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) 2047 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: 7 2.668 2.265 0.668 0.083 0.333 0.167 CB 1.482 B: 7 6.083 2.239 0.220 0.125 0.833 0.167 CB 1.747 C: 7 3.149 1.964 0.223 0.230 0.500 0.500 CB 1.466 D: 6 3.953 1.612 0.471 0.385 0.600 0.400 N 1.403 7 residues pruned to eliminate duplicates E: 7 3.439 1.992 0.305 0.423 0.500 0.333 CB 1.170 F: 6 6.182 1.947 0.309 0.677 0.600 0.600 O 1.537 G: 9 3.032 1.589 0.624 0.329 0.750 0.375 O 0.668 H: 7 4.444 1.832 0.011 0.666 0.667 0.500 CB 1.260 4 residues pruned to eliminate duplicates I: 6 6.933 1.930 0.818 0.292 0.600 0.400 N 1.860 J: 6 9.265 1.807 0.578 0.729 0.800 0.600 N 1.478 K: 6 2.219 1.751 0.558 0.100 0.600 0.400 CB 1.010 L: 6 6.327 1.633 0.326 0.553 1.000 0.800 O 1.241 7 1.697 1.718 -0.294 0.250 0.667 0.500 CB 1.143 ? M: 6 7.111 1.882 0.303 0.551 0.800 0.600 O 1.543 N: 9 3.363 1.316 0.591 0.556 0.625 0.500 CB 0.860 O: 8 4.382 1.478 0.206 0.716 0.857 0.714 CB 0.892 P: 9 6.636 1.813 0.349 0.320 0.750 0.375 N 1.560 Q: 6 4.812 2.131 0.271 0.352 0.800 0.400 CB 1.166 R: 6 8.276 2.009 0.354 0.601 0.800 0.000 N 1.545 6 residues pruned to eliminate duplicates S: 7 2.941 1.544 0.593 0.248 0.667 0.500 N 0.978 T: 7 5.437 1.478 0.411 0.731 0.833 0.667 CB 1.037 U: 6 4.144 1.529 0.606 0.278 0.800 0.400 CB 1.212 V: 6 4.956 1.930 0.269 0.648 0.800 0.600 CB 0.986 W: 9 5.292 1.379 0.263 0.635 1.000 0.500 CB 0.947 X: 6 2.082 1.987 0.305 0.122 0.400 0.200 N 1.443 Y: 10 5.996 1.460 0.360 0.367 0.889 0.333 CB 1.306 Z: 7 6.703 1.974 0.337 0.478 0.667 0.333 N 1.590 Z: 6 3.131 1.385 0.585 0.670 0.600 0.600 CB 0.908 Z: 6 3.081 1.589 0.306 0.479 0.600 0.400 CB 1.131 Z: 6 3.822 1.533 0.473 0.562 0.800 0.600 O 0.891 Z: 6 6.536 2.130 0.154 0.718 0.800 0.600 CB 1.221 Z: 6 2.984 1.376 0.316 0.345 0.800 0.200 N 1.090 Z: 6 5.671 1.568 0.385 0.813 1.000 0.600 O 0.889 Z: 11 3.869 1.491 0.260 0.199 0.800 0.500 CB 1.165 Z: 9 2.363 1.347 0.334 0.241 0.625 0.125 CB 1.004 Z: 6 2.402 1.557 1.027 0.156 0.400 0.200 CB 1.297 Z: 6 2.045 1.663 0.082 0.100 0.600 0.200 CB 1.411 7 1.754 1.541 -0.160 0.133 0.833 0.500 CB 1.048 ? Z: 7 6.976 1.643 0.389 0.709 0.833 0.667 N 1.239 Z: 8 2.602 1.422 0.593 0.253 0.714 0.429 N 0.807 Z: 6 2.146 1.629 -0.040 0.280 0.800 0.800 CB 0.984 Z: 6 2.431 1.839 0.230 0.100 0.600 0.400 CB 1.335 Z: 10 4.466 1.775 0.021 0.380 0.778 0.333 CB 1.199 6 1.056 1.385 0.400 0.291 0.600 0.400 CB 0.513 ? Z: 6 3.288 1.313 0.384 0.786 0.800 0.800 CB 0.787 6 1.250 1.507 0.022 0.265 0.400 0.400 O 1.185 ? Z: 6 3.598 1.336 0.473 0.450 1.000 0.600 CB 0.861 Z: 17 14.926 2.138 0.298 0.590 0.812 0.500 CB 1.518 6 1.671 1.930 -0.062 0.264 0.400 0.200 O 1.350 ? Z: 7 3.204 1.779 0.247 0.197 0.667 0.500 CB 1.268 Z: 8 3.344 1.367 0.346 0.335 0.714 0.429 CB 1.152 Z: 11 12.001 2.298 0.470 0.252 0.800 0.700 N 1.869 Z: 9 4.941 1.748 0.342 0.257 0.750 0.375 N 1.311 Z: 6 5.046 1.881 -0.161 0.566 1.000 0.200 CB 1.341 6 residues pruned to eliminate duplicates Z: 9 2.614 1.469 0.338 0.216 0.625 0.125 CB 1.052 Z: 7 3.117 1.546 0.264 0.353 0.667 0.500 N 1.145 Z: 7 4.289 1.582 0.306 0.277 1.000 0.833 CB 1.091 Z: 9 3.927 1.594 0.448 0.264 0.625 0.375 CB 1.259 Z: 7 3.706 2.402 0.184 0.338 0.500 0.333 N 1.269 7 residues pruned to eliminate duplicates Z: 7 2.801 1.665 0.034 0.240 0.667 0.667 CB 1.346 Z: 6 2.714 1.215 0.317 0.458 1.000 0.800 N 0.792 Z: 9 2.187 1.359 0.101 0.224 0.750 0.250 CB 0.952 Z: 7 3.455 1.576 0.495 0.364 0.667 0.667 CB 1.039 Z: 6 2.602 1.868 -0.181 0.167 1.000 0.600 CB 1.141 Z: 6 3.153 1.328 0.388 0.292 1.000 0.600 N 0.967 Z: 7 4.620 1.531 1.133 0.322 0.667 0.500 CB 1.055 Z: 6 2.443 1.306 0.160 0.700 1.000 0.800 CB 0.601 6 1.989 1.237 0.404 0.362 0.800 0.400 CB 0.743 ? Z: 7 2.525 1.407 0.670 0.267 0.833 0.167 CB 0.686 Z: 10 5.362 1.869 0.233 0.587 0.556 0.333 CB 1.284 10 residues pruned to eliminate duplicates Z: 7 2.963 1.294 0.966 0.301 0.667 0.500 CB 0.891 Z: 6 3.192 1.193 0.321 0.597 0.800 0.600 CB 1.032 7 1.332 1.682 0.150 0.131 0.333 0.167 CB 1.336 ? Z: 6 3.421 1.342 0.718 0.472 0.800 0.400 CB 0.853 Using tripeptides from previous cycle as seeds Z: 6 3.086 1.683 0.101 0.506 1.000 0.600 CB 0.740 Z: 6 3.399 2.062 0.466 0.119 0.800 0.200 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 2.809 1.633 0.082 0.445 0.800 0.400 CB 0.940 Z: 9 7.820 1.681 0.635 0.514 0.875 0.250 CB 1.133 6 residues pruned to eliminate duplicates Z: 8 9.163 1.438 1.124 0.601 0.857 0.714 N 1.202 Z: 6 8.694 1.698 0.912 0.519 1.000 0.400 N 1.175 8 residues pruned to eliminate duplicates Z: 6 7.254 1.706 0.607 0.559 0.800 0.200 N 1.397 6 residues pruned to eliminate duplicates Z: 7 5.438 1.581 0.638 0.593 0.667 0.333 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 3.969 1.843 0.475 0.206 0.600 0.200 CB 1.541 Z: 7 3.987 1.433 0.571 0.408 0.667 0.167 CB 1.194 Z: 7 5.881 1.731 1.139 0.319 0.667 0.333 O 1.187 Z: 6 9.303 1.836 0.916 0.468 0.800 0.600 CB 1.527 13 residues pruned to eliminate duplicates Z: 6 6.805 1.548 0.955 0.638 0.800 0.600 CA 1.104 Z: 8 4.910 1.634 0.085 0.560 0.714 0.286 O 1.383 Z: 7 5.764 1.570 0.220 0.648 0.833 0.333 CB 1.285 6 residues pruned to eliminate duplicates Z: 7 3.658 1.561 -0.166 0.744 0.833 0.667 CB 1.107 Z: 6 3.701 1.730 0.003 0.503 0.800 0.400 CB 1.188 5 residues pruned to eliminate duplicates Z: 6 4.696 1.731 0.833 0.781 0.400 0.200 N 1.292 7 residues pruned to eliminate duplicates Z: 6 5.214 1.869 0.207 0.766 1.000 0.800 CB 0.817 Z: 6 2.636 2.074 0.214 0.544 0.400 0.400 CB 1.121 6 residues pruned to eliminate duplicates Z: 7 11.589 1.845 0.443 0.879 1.000 0.667 CB 1.289 5 residues pruned to eliminate duplicates Z: 6 4.420 1.780 0.768 0.771 0.600 0.600 CB 0.824 6 residues pruned to eliminate duplicates Z: 6 2.466 1.736 0.601 0.745 0.400 0.400 CB 0.797 6 residues pruned to eliminate duplicates Z: 9 6.500 1.749 0.245 0.481 0.750 0.500 CB 1.434 8 residues pruned to eliminate duplicates Z: 7 8.814 1.789 1.047 0.798 0.667 0.667 CB 1.136 13 residues pruned to eliminate duplicates Z: 7 5.448 1.871 0.097 0.635 0.667 0.333 O 1.431 Z: 9 6.482 1.973 0.010 0.600 0.750 0.500 CB 1.394 18 residues pruned to eliminate duplicates Z: 6 5.113 2.014 -0.165 0.755 0.800 0.600 CB 1.354 6 residues pruned to eliminate duplicates Z: 7 4.149 2.085 0.051 0.306 0.667 0.500 CB 1.439 7 residues pruned to eliminate duplicates Z: 7 6.389 2.149 0.209 0.627 0.833 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 5.574 2.088 0.252 0.348 0.625 0.375 CB 1.422 8 residues pruned to eliminate duplicates Z: 9 7.457 1.873 0.175 0.621 0.875 0.625 CB 1.221 11 residues pruned to eliminate duplicates Z: 7 13.496 1.974 0.462 0.771 1.000 0.667 CB 1.502 Z: 8 12.429 1.841 0.405 0.732 1.000 0.571 CB 1.474 7 residues pruned to eliminate duplicates Z: 7 13.018 2.024 0.523 0.777 0.833 0.667 CB 1.620 7 residues pruned to eliminate duplicates Z: 6 4.080 1.864 0.498 0.849 0.800 0.600 CB 0.606 6 residues pruned to eliminate duplicates Z: 6 4.111 1.958 0.766 0.499 0.600 0.000 CB 0.887 Z: 9 10.413 1.773 0.811 0.497 0.875 0.375 CB 1.314 Z: 7 9.014 1.819 0.226 0.782 0.833 0.333 CB 1.544 Z: 8 13.880 1.815 0.690 0.773 0.857 0.857 O 1.567 13 residues pruned to eliminate duplicates Z: 6 14.775 1.869 1.229 0.840 0.800 0.600 O 1.479 6 residues pruned to eliminate duplicates Z: 10 18.933 2.528 0.397 0.612 0.778 0.667 N 2.066 14 residues pruned to eliminate duplicates Z: 9 8.501 2.425 0.065 0.520 0.750 0.500 CB 1.522 9 residues pruned to eliminate duplicates Z: 11 17.150 2.599 0.260 0.528 0.800 0.600 CB 2.013 11 residues pruned to eliminate duplicates Z: 14 12.723 2.358 0.087 0.430 0.846 0.538 CB 1.751 14 residues pruned to eliminate duplicates Z: 11 9.059 2.519 0.238 0.303 0.600 0.500 CB 1.906 6 residues pruned to eliminate duplicates Z: 9 25.019 2.681 0.350 0.869 1.000 1.000 CB 1.785 18 residues pruned to eliminate duplicates Z: 12 22.897 2.394 0.364 0.792 0.909 0.636 CB 1.800 10 residues pruned to eliminate duplicates Z: 12 13.987 2.232 0.377 0.781 0.909 0.636 CB 1.178 12 residues pruned to eliminate duplicates Z: 6 3.350 1.676 0.021 0.315 0.800 0.400 N 1.342 Z: 9 5.100 1.576 0.139 0.565 1.000 0.500 CB 0.943 4 residues pruned to eliminate duplicates Z: 8 2.978 1.444 0.617 0.533 0.714 0.429 CB 0.653 8 residues pruned to eliminate duplicates Z: 6 3.366 1.366 0.582 0.446 0.800 0.200 N 0.920 6 residues pruned to eliminate duplicates Z: 13 3.517 1.500 -0.051 0.396 0.667 0.250 N 1.193 Z: 9 4.335 1.468 0.131 0.690 0.875 0.500 CB 0.886 20 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 9 E: 6 F: 6 G: 6 H: 7 I: 6 J: 6 K: 6 L: 7 M: 6 N: 6 O: 9 P: 6 Q: 7 R: 9 S: 10 T: 8 U: 11 V: 11 W: 13 CC for partial structure against native data = 11.91 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.623, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.711, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.717, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.659, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.725 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 533 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.486 2.065 -0.366 0.404 0.600 0.400 CB 1.567 B: 10 10.216 2.175 0.514 0.208 0.889 0.444 CB 1.645 C: 7 13.818 2.440 0.995 0.446 0.667 0.667 CB 1.837 D: 6 2.539 1.907 0.071 0.100 0.800 0.200 CB 1.158 E: 6 4.071 1.934 0.195 0.464 0.600 0.400 O 1.361 F: 8 4.397 1.850 0.387 0.173 0.714 0.286 CB 1.348 3 residues pruned to eliminate duplicates G: 7 5.887 2.099 1.247 0.151 0.500 0.333 N 1.566 H: 7 7.605 1.577 0.997 0.442 0.833 0.667 O 1.257 I: 8 3.998 1.943 -0.041 0.211 0.714 0.429 N 1.598 8 residues pruned to eliminate duplicates J: 8 5.679 1.544 0.410 0.571 0.857 0.571 O 1.074 K: 6 6.613 1.638 0.720 0.619 0.800 0.400 O 1.173 L: 8 3.343 1.595 0.090 0.268 0.714 0.286 N 1.325 M: 7 3.050 1.529 0.214 0.236 1.000 0.500 CB 0.912 N: 9 3.125 1.580 0.706 0.184 0.500 0.250 N 1.199 O: 6 8.643 1.957 0.571 0.721 0.800 0.800 CB 1.288 7 residues pruned to eliminate duplicates P: 7 5.071 1.535 0.440 0.285 1.000 0.667 N 1.193 7 residues pruned to eliminate duplicates Q: 7 4.626 1.497 0.600 0.640 0.833 0.667 CB 0.830 R: 7 6.450 1.336 0.612 0.838 0.833 0.667 N 1.096 S: 9 5.174 1.787 0.320 0.129 0.875 0.250 N 1.408 T: 6 5.960 1.748 0.388 0.476 0.800 0.400 CB 1.407 U: 7 2.186 1.603 0.252 0.246 0.667 0.500 CB 0.894 6 1.592 2.085 0.476 0.282 0.800 0.400 CB 0.370 ? V: 9 3.058 1.569 0.290 0.213 0.750 0.500 CB 1.000 W: 8 5.934 2.501 0.105 0.210 0.571 0.286 CB 2.000 X: 6 2.708 1.582 0.061 0.276 0.800 0.800 CB 1.163 6 residues pruned to eliminate duplicates Y: 7 3.096 1.642 0.161 0.360 0.833 0.500 CB 0.925 Z: 12 3.482 1.524 0.066 0.253 0.909 0.455 CB 0.945 Z: 6 3.771 1.563 0.636 0.307 0.600 0.400 CB 1.363 Z: 6 3.039 1.322 0.446 0.338 0.800 0.400 CB 1.061 Z: 8 6.653 1.795 1.984 0.210 0.714 0.286 O 0.926 Z: 14 4.271 1.414 0.445 0.258 0.615 0.308 N 1.244 Z: 6 2.795 1.349 0.476 0.601 0.600 0.400 CB 0.950 Z: 6 2.702 1.319 0.557 0.297 0.800 0.600 O 0.923 Z: 6 7.522 1.664 0.882 0.644 0.800 0.600 O 1.174 Z: 6 2.262 1.324 0.217 0.400 1.000 0.600 CB 0.698 6 residues pruned to eliminate duplicates Z: 7 4.956 1.483 0.672 0.250 0.833 0.667 N 1.306 Z: 10 3.458 1.364 0.219 0.264 0.889 0.444 N 1.021 Z: 6 2.262 1.524 -0.004 0.272 0.800 0.400 N 1.080 Z: 11 3.436 1.749 -0.006 0.175 0.700 0.500 CB 1.324 Z: 6 2.681 1.849 0.304 0.277 0.600 0.600 CB 1.066 Z: 6 3.995 1.836 0.325 0.281 0.800 0.400 CB 1.176 Z: 11 4.483 1.566 0.413 0.188 0.700 0.300 N 1.329 9 residues pruned to eliminate duplicates Z: 9 3.175 1.536 0.361 0.209 0.625 0.500 CB 1.212 Z: 7 3.521 1.413 0.452 0.333 0.667 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 6 2.534 1.322 0.228 0.410 0.800 0.200 O 0.959 Z: 6 3.971 2.130 -0.063 0.504 0.600 0.600 CB 1.477 7 1.720 1.229 0.441 0.239 0.833 0.333 CB 0.644 ? 6 1.974 1.307 0.625 0.479 0.800 0.600 CB 0.531 ? Z: 7 3.025 1.586 0.820 0.307 0.500 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 7 3.687 1.264 0.078 0.817 0.833 0.500 CB 1.007 Z: 6 2.141 1.292 0.397 0.489 0.600 0.400 O 0.894 6 1.818 1.569 0.504 0.249 0.600 0.400 CB 0.767 ? Z: 7 3.194 1.549 0.676 0.083 0.667 0.167 CB 1.292 Z: 6 3.365 1.400 -0.029 0.723 0.800 0.800 N 1.131 Z: 10 8.951 2.026 1.113 0.056 0.778 0.444 N 1.613 6 1.912 1.624 -0.033 0.100 0.600 0.000 CA 1.512 ? Z: 9 2.591 1.413 -0.054 0.433 0.750 0.375 CB 0.979 Z: 6 2.058 1.240 0.522 0.286 0.600 0.400 O 1.035 Z: 6 2.368 1.461 0.393 0.284 0.600 0.400 CB 1.106 Z: 6 2.291 1.369 0.029 0.301 0.800 0.400 O 1.136 8 1.126 1.534 0.567 0.097 0.286 0.000 CB 1.038 ? Z: 9 3.472 1.467 0.183 0.366 0.750 0.375 CB 1.089 Z: 6 2.606 1.359 0.386 0.241 0.800 0.400 CB 1.044 Z: 6 3.782 1.296 0.942 0.272 0.800 0.600 CA 1.088 Using tripeptides from previous cycle as seeds Z: 8 5.413 1.726 0.459 0.326 0.714 0.571 N 1.376 Z: 6 6.361 1.760 0.208 0.636 0.800 0.800 O 1.473 14 residues pruned to eliminate duplicates Z: 7 4.872 1.664 0.269 0.555 0.667 0.667 N 1.339 7 residues pruned to eliminate duplicates Z: 8 10.023 1.554 0.715 0.741 0.857 0.714 N 1.337 16 residues pruned to eliminate duplicates Z: 7 2.023 1.519 0.179 0.609 0.833 0.500 CB 0.499 Z: 7 2.663 1.475 0.441 0.725 1.000 1.000 CB 0.418 7 residues pruned to eliminate duplicates Z: 6 3.489 1.526 0.609 0.327 0.600 0.400 N 1.280 5 residues pruned to eliminate duplicates Z: 6 4.263 1.491 0.404 0.719 0.600 0.400 CB 1.245 Z: 6 2.094 1.146 0.481 0.437 1.000 0.800 CB 0.588 Z: 6 3.645 1.376 0.638 0.268 1.000 0.200 N 0.942 Z: 7 5.190 1.659 -0.007 0.705 1.000 0.167 CB 1.067 Z: 6 4.780 1.695 0.089 0.790 1.000 0.400 CB 0.898 6 residues pruned to eliminate duplicates Z: 6 5.290 1.561 0.317 0.475 1.000 0.400 O 1.181 5 residues pruned to eliminate duplicates Z: 8 5.816 1.704 0.207 0.518 0.857 0.429 CB 1.225 8 residues pruned to eliminate duplicates 7 1.829 1.678 0.108 0.238 0.500 0.167 CB 1.088 ? Z: 6 9.219 1.882 0.625 0.500 0.800 0.400 O 1.686 7 residues pruned to eliminate duplicates Z: 7 10.833 1.720 0.480 0.697 1.000 0.833 CB 1.452 8 residues pruned to eliminate duplicates Z: 7 8.325 1.663 0.351 0.771 1.000 0.833 CB 1.190 7 residues pruned to eliminate duplicates Z: 6 7.131 1.743 1.376 0.295 0.600 0.400 CB 1.615 Z: 6 4.538 1.414 0.905 0.452 1.000 0.600 CB 0.792 6 residues pruned to eliminate duplicates Z: 7 6.425 1.535 1.006 0.312 0.833 0.500 N 1.259 6 residues pruned to eliminate duplicates Z: 6 7.669 1.803 0.249 0.614 1.000 0.200 CB 1.368 6 residues pruned to eliminate duplicates 6 1.666 1.896 -0.022 0.279 0.400 0.400 CB 1.290 ? Z: 6 3.642 1.868 -0.002 0.495 0.800 0.600 CB 1.098 Z: 7 5.351 1.716 0.296 0.760 0.833 0.833 CB 0.935 6 residues pruned to eliminate duplicates Z: 6 6.452 1.820 0.252 0.795 1.000 0.600 CB 0.978 Z: 7 4.186 1.684 -0.004 0.622 0.833 0.500 O 1.090 7 residues pruned to eliminate duplicates Z: 7 2.890 2.126 0.043 0.373 0.500 0.333 CB 1.219 12 residues pruned to eliminate duplicates Z: 8 8.184 1.719 0.402 0.708 0.857 0.429 CB 1.240 Z: 7 5.217 1.776 0.457 0.721 0.667 0.333 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 8.042 1.988 0.389 0.656 0.800 0.000 CB 1.408 6 residues pruned to eliminate duplicates Z: 9 4.436 1.991 0.046 0.262 0.750 0.250 CB 1.319 7 residues pruned to eliminate duplicates Z: 7 5.466 2.030 0.146 0.229 0.833 0.333 CB 1.580 7 residues pruned to eliminate duplicates Z: 9 8.360 1.816 0.343 0.563 0.875 0.375 CB 1.303 9 residues pruned to eliminate duplicates Z: 7 9.699 1.802 0.860 0.634 0.833 0.167 CB 1.250 Z: 8 7.833 1.777 0.700 0.680 0.714 0.571 O 1.162 7 residues pruned to eliminate duplicates Z: 6 10.957 1.830 0.729 0.722 0.800 0.400 O 1.584 6 residues pruned to eliminate duplicates Z: 9 13.825 2.537 0.560 0.581 0.875 0.750 CB 1.306 Z: 13 14.755 2.050 0.638 0.732 0.917 0.667 CB 1.124 9 residues pruned to eliminate duplicates Z: 8 24.467 2.698 0.375 0.850 1.000 1.000 CB 1.846 13 residues pruned to eliminate duplicates Z: 12 24.754 2.276 0.390 0.895 1.000 1.000 CB 1.690 8 residues pruned to eliminate duplicates Z: 12 16.469 2.168 0.551 0.685 0.909 0.727 CB 1.371 12 residues pruned to eliminate duplicates Z: 10 11.334 2.139 0.760 0.300 0.667 0.222 N 1.882 Z: 7 9.913 2.157 0.001 0.795 1.000 0.833 CB 1.448 7 residues pruned to eliminate duplicates 6 1.591 1.519 -0.088 0.240 0.600 0.000 CB 1.157 ? 167 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 7 D: 10 E: 9 F: 6 G: 7 H: 6 I: 6 J: 6 K: 10 L: 10 M: 6 N: 6 O: 8 P: 7 Q: 7 R: 6 S: 6 T: 8 U: 8 V: 12 CC for partial structure against native data = 9.98 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.622, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.715, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.723, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.661, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.653, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2033 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: 9 10.119 2.251 0.803 0.219 0.625 0.375 O 1.961 B: 9 2.169 1.862 0.474 0.140 0.375 0.125 CB 1.165 C: 9 3.425 1.588 -0.056 0.315 0.875 0.500 CB 1.133 D: 7 3.977 1.867 -0.072 0.242 0.833 0.500 CB 1.516 E: 10 3.326 1.749 0.159 0.214 0.556 0.333 CB 1.378 F: 10 5.646 1.597 0.298 0.337 0.778 0.222 O 1.394 G: 6 5.691 1.943 0.543 0.374 0.800 0.600 N 1.214 6 1.594 1.831 -0.284 0.420 0.400 0.400 CB 1.478 ? H: 7 5.518 1.373 0.421 0.782 1.000 0.667 CB 0.901 I: 6 6.412 1.832 0.389 0.753 1.000 0.600 CB 0.899 J: 6 2.939 1.438 0.682 0.632 0.600 0.600 O 0.800 K: 6 5.946 1.858 0.551 0.321 0.800 0.400 CB 1.406 L: 6 8.599 1.732 1.054 0.507 0.800 0.600 CB 1.342 M: 9 12.088 1.864 0.621 0.764 0.875 0.500 O 1.279 N: 6 2.345 1.440 0.541 0.304 0.600 0.400 O 0.979 O: 7 2.822 1.837 0.188 0.290 0.667 0.167 CB 1.001 P: 7 3.526 1.512 0.326 0.398 0.833 0.667 CB 0.959 Q: 6 2.486 1.446 0.114 0.348 0.800 0.400 CB 1.017 6 1.971 1.368 0.231 0.220 1.000 0.400 CB 0.727 ? R: 8 2.948 1.456 0.476 0.307 0.714 0.429 N 0.900 S: 7 3.605 1.385 0.479 0.338 0.833 0.333 O 1.028 T: 6 3.340 1.657 0.082 0.266 0.800 0.200 N 1.359 U: 7 4.190 1.502 0.312 0.601 0.833 0.667 CB 0.946 V: 7 3.869 1.789 -0.022 0.229 0.833 0.667 O 1.486 W: 7 7.249 1.711 0.578 0.394 0.833 0.667 O 1.471 X: 12 6.624 1.909 0.687 0.192 0.727 0.364 N 1.232 Y: 6 3.330 1.590 0.240 0.421 0.800 0.400 CB 1.025 Z: 8 2.212 1.643 0.382 0.215 0.429 0.143 CB 1.201 Z: 7 2.144 1.498 -0.031 0.249 0.667 0.500 CB 1.209 Z: 6 2.590 1.476 0.256 0.262 0.800 0.400 CB 1.025 Z: 7 3.619 1.430 0.465 0.332 0.833 0.500 C 1.017 Z: 6 2.867 1.316 0.603 0.278 1.000 0.600 N 0.781 Z: 6 2.910 1.396 0.225 0.587 0.800 0.400 CB 0.875 Z: 6 3.283 1.539 0.417 0.329 0.800 0.400 CB 1.015 6 1.578 1.694 0.410 0.194 0.400 0.200 CB 1.064 ? 8 1.733 1.320 0.437 0.071 0.571 0.286 O 1.058 ? Z: 6 3.235 1.428 0.343 0.341 0.800 0.200 O 1.121 Z: 9 2.909 1.324 0.189 0.259 1.000 0.375 CB 0.861 Z: 8 2.059 1.388 0.060 0.255 0.714 0.429 CB 0.981 Z: 7 2.745 1.362 0.590 0.258 0.667 0.500 CB 1.025 Z: 8 2.854 1.694 0.308 0.200 0.714 0.286 CB 0.974 Z: 8 3.455 1.419 0.061 0.419 0.857 0.286 CB 1.100 Z: 10 2.402 1.371 0.451 0.264 0.667 0.222 CB 0.791 Z: 7 2.631 1.534 0.057 0.200 0.833 0.333 N 1.136 Z: 6 3.352 1.555 0.482 0.339 0.800 0.400 CB 0.969 Z: 8 5.281 1.700 0.180 0.605 0.857 0.429 N 1.051 Z: 6 4.052 1.333 0.695 0.410 0.800 0.600 CA 1.101 Z: 6 2.271 1.237 0.625 0.298 0.600 0.400 CB 1.056 Z: 8 3.417 2.436 0.494 0.071 0.429 0.143 CB 1.449 Z: 6 2.750 1.437 0.280 0.275 0.800 0.600 O 1.079 Z: 6 4.059 1.216 0.345 0.689 1.000 0.800 O 0.934 Using tripeptides from previous cycle as seeds Z: 7 2.400 1.476 -0.143 0.316 0.833 0.333 N 1.139 5 residues pruned to eliminate duplicates Z: 6 3.254 1.469 -0.121 0.437 1.000 0.200 CB 1.202 7 residues pruned to eliminate duplicates Z: 7 4.122 1.659 0.371 0.751 0.667 0.500 CB 0.887 7 residues pruned to eliminate duplicates Z: 8 5.208 1.758 0.719 0.226 0.571 0.143 O 1.569 Z: 6 5.488 1.650 0.619 0.543 0.800 0.400 N 1.101 Z: 8 2.942 1.595 0.509 0.159 0.571 0.000 N 1.226 Z: 6 3.924 1.335 0.750 0.469 0.800 0.200 CB 0.969 Z: 7 4.693 1.559 -0.064 0.750 1.000 0.667 O 1.050 Z: 6 6.848 1.665 0.319 0.455 1.000 0.400 CB 1.460 5 residues pruned to eliminate duplicates Z: 6 7.321 1.852 0.757 0.404 0.800 0.600 O 1.390 8 residues pruned to eliminate duplicates Z: 6 2.774 1.583 0.470 0.456 0.600 0.400 CB 0.929 Z: 7 5.445 1.662 1.020 0.319 0.667 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 4.910 1.373 0.604 0.542 0.833 0.333 CB 1.048 Z: 6 3.819 1.625 0.254 0.692 0.800 0.200 CB 0.879 7 residues pruned to eliminate duplicates Z: 6 2.819 1.739 -0.021 0.620 0.800 0.200 CB 0.827 6 residues pruned to eliminate duplicates Z: 6 4.848 1.930 0.331 0.630 0.800 0.200 CB 0.934 Z: 7 3.273 1.675 0.153 0.692 0.500 0.333 CB 1.161 Z: 7 9.981 1.688 0.599 0.615 1.000 0.500 CB 1.354 Z: 7 7.728 1.835 0.388 0.695 1.000 0.500 CB 1.037 20 residues pruned to eliminate duplicates Z: 7 6.649 1.830 0.038 0.570 1.000 0.333 CB 1.336 Z: 11 11.001 1.744 0.493 0.686 0.900 0.400 CB 1.252 7 residues pruned to eliminate duplicates Z: 9 10.600 1.933 0.455 0.677 0.750 0.375 O 1.510 9 residues pruned to eliminate duplicates Z: 8 9.515 2.201 0.737 0.443 0.571 0.143 CB 1.746 8 residues pruned to eliminate duplicates Z: 7 5.179 2.111 0.429 0.402 0.500 0.333 CB 1.555 7 residues pruned to eliminate duplicates Z: 7 5.777 1.919 1.081 0.313 0.500 0.333 CB 1.453 7 residues pruned to eliminate duplicates Z: 6 11.084 2.796 0.505 0.379 0.800 0.400 CB 1.675 Z: 6 6.713 2.629 0.382 0.485 0.600 0.400 CB 1.399 6 residues pruned to eliminate duplicates Z: 6 6.868 2.572 0.109 0.550 0.600 0.400 CB 1.710 6 residues pruned to eliminate duplicates Z: 6 24.438 2.831 0.459 0.698 1.000 0.600 CB 2.209 Z: 10 21.482 2.381 0.664 0.755 0.889 0.778 CB 1.620 12 residues pruned to eliminate duplicates Z: 8 12.463 2.144 0.001 0.868 1.000 1.000 CB 1.606 6 residues pruned to eliminate duplicates Z: 10 17.160 2.285 0.698 0.621 0.889 0.556 CB 1.479 12 residues pruned to eliminate duplicates Z: 7 18.913 2.201 0.626 0.842 1.000 0.667 CB 1.607 Z: 7 16.676 2.105 0.483 0.882 1.000 1.000 CB 1.577 7 residues pruned to eliminate duplicates Z: 10 4.716 2.118 0.066 0.234 0.667 0.222 CB 1.422 134 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 6 D: 6 E: 9 F: 7 G: 7 H: 6 I: 9 J: 7 K: 7 L: 6 M: 6 N: 6 O: 6 P: 6 Q: 6 R: 7 S: 10 CC for partial structure against native data = 10.73 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.593, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.711, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.692, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.669, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.661, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1997 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 510 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.617 2.316 0.444 0.297 0.600 0.400 N 1.571 B: 9 5.789 1.983 0.591 0.186 0.625 0.375 CB 1.513 C: 6 8.319 2.345 0.580 0.331 0.800 0.400 CB 1.510 D: 6 3.512 1.726 -0.058 0.675 0.800 0.800 CB 1.028 E: 8 7.178 1.793 0.095 0.844 1.000 1.000 CB 1.028 F: 8 3.560 2.063 0.763 0.071 0.429 0.286 CB 1.511 G: 11 5.715 2.043 0.614 0.189 0.600 0.400 CB 1.326 H: 8 5.021 1.775 0.661 0.211 0.714 0.429 N 1.268 I: 6 5.181 1.905 0.851 0.615 0.600 0.400 CB 0.981 J: 6 4.196 1.621 0.553 0.627 0.600 0.400 CB 1.102 K: 6 5.016 1.775 0.491 0.615 0.600 0.400 CB 1.267 L: 7 18.307 2.362 1.132 0.491 0.833 0.333 CB 1.797 M: 11 5.196 1.613 0.895 0.115 0.700 0.200 CB 1.248 N: 6 4.873 1.702 0.588 0.762 0.800 0.600 CB 0.798 O: 7 3.773 1.653 0.247 0.279 0.667 0.333 N 1.439 P: 6 8.049 1.805 0.544 0.757 0.800 0.400 CB 1.284 Q: 8 3.166 1.790 0.545 0.156 0.571 0.429 N 1.155 8 residues pruned to eliminate duplicates R: 7 3.249 1.523 0.234 0.325 0.833 0.667 CB 1.027 S: 10 3.565 1.416 0.238 0.262 0.778 0.444 CB 1.143 T: 6 2.363 1.588 0.377 0.260 0.800 0.600 CB 0.795 U: 7 2.208 1.446 0.615 0.327 0.500 0.333 CB 0.933 V: 6 5.840 1.620 0.738 0.783 0.800 0.800 CB 0.904 6 residues pruned to eliminate duplicates W: 6 2.919 1.503 0.510 0.292 0.600 0.400 O 1.210 8 1.726 1.448 0.190 0.238 0.571 0.286 CB 0.898 ? X: 6 3.572 1.584 0.358 0.430 0.800 0.600 CB 0.998 Y: 8 3.980 1.551 0.241 0.337 0.714 0.571 CB 1.308 Z: 6 2.445 1.552 0.412 0.120 0.600 0.600 C 1.342 Z: 7 4.814 1.384 0.532 0.770 0.833 0.833 CB 0.876 Z: 8 8.302 1.861 0.307 0.827 0.714 0.571 CB 1.361 Z: 7 3.012 1.703 0.558 0.216 0.500 0.333 O 1.294 Z: 11 4.320 1.426 0.611 0.312 0.700 0.300 N 1.045 6 0.850 1.230 0.649 0.379 0.600 0.400 N 0.355 ? Z: 6 2.858 1.538 0.226 0.300 0.800 0.600 O 1.059 Z: 7 2.316 1.166 0.482 0.390 0.833 0.500 CB 0.737 Z: 6 2.882 1.363 0.225 0.365 1.000 0.800 CB 0.892 Z: 6 3.637 1.672 0.678 0.357 0.600 0.400 CB 1.128 Z: 7 3.142 1.333 0.325 0.456 0.833 0.667 CB 0.912 7 1.657 1.367 0.704 0.083 0.500 0.333 N 0.995 ? Z: 8 3.030 1.228 0.488 0.340 0.857 0.714 CB 0.871 6 1.799 1.753 0.522 0.252 1.000 0.800 CB 0.401 ? Z: 6 2.406 1.313 0.197 0.271 0.800 0.400 CB 1.110 Z: 6 2.048 1.392 0.603 0.302 0.600 0.400 CB 0.853 6 1.829 1.330 0.021 0.437 0.600 0.200 CB 1.071 ? 7 1.734 1.707 0.194 0.083 0.667 0.500 CB 0.893 ? Z: 10 5.039 1.718 0.357 0.329 0.778 0.222 N 1.118 11 residues pruned to eliminate duplicates Z: 6 2.788 1.601 0.147 0.121 0.800 0.200 O 1.367 Z: 6 2.432 1.025 0.543 0.689 0.800 0.800 N 0.723 7 1.826 1.121 0.586 0.172 0.667 0.500 N 0.935 ? Using tripeptides from previous cycle as seeds Z: 6 3.947 1.774 0.114 0.358 0.800 0.400 CB 1.300 Z: 7 6.307 1.760 0.193 0.512 0.833 0.500 CB 1.454 Z: 6 8.122 1.877 0.041 0.808 1.000 0.800 O 1.420 7 residues pruned to eliminate duplicates Z: 6 4.842 1.654 -0.058 0.703 1.000 0.400 CB 1.155 6 residues pruned to eliminate duplicates Z: 6 3.866 1.868 0.115 0.546 0.800 0.600 CB 0.992 6 residues pruned to eliminate duplicates Z: 7 7.567 1.848 0.130 0.668 1.000 0.500 CB 1.265 15 residues pruned to eliminate duplicates Z: 7 6.651 1.917 0.065 0.797 1.000 0.833 CB 1.026 5 residues pruned to eliminate duplicates Z: 6 7.383 1.907 0.072 0.777 1.000 0.800 CB 1.264 7 residues pruned to eliminate duplicates Z: 9 4.074 1.470 0.657 0.419 0.625 0.500 CB 1.029 Z: 8 7.871 2.154 0.115 0.610 0.857 0.571 CB 1.302 Z: 6 7.547 2.037 0.276 0.692 0.800 0.000 O 1.362 Z: 9 9.050 1.665 0.404 0.676 1.000 0.625 O 1.164 13 residues pruned to eliminate duplicates Z: 10 10.202 1.752 0.565 0.748 0.889 0.667 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 6.190 1.861 0.823 0.441 0.714 0.286 CB 1.026 8 residues pruned to eliminate duplicates Z: 6 4.562 1.808 -0.031 0.399 1.000 0.400 CB 1.296 Z: 6 2.726 1.369 -0.001 0.503 1.000 0.800 N 0.889 Z: 6 5.525 1.587 0.370 0.799 0.800 0.400 CB 1.094 Z: 6 10.691 2.092 0.467 0.411 1.000 0.400 CB 1.709 6 residues pruned to eliminate duplicates Z: 8 7.705 1.621 0.613 0.574 0.857 0.571 CB 1.210 7 residues pruned to eliminate duplicates Z: 6 8.353 1.936 0.091 0.672 1.000 0.600 CB 1.509 Z: 6 6.057 1.986 0.515 0.763 0.600 0.200 CB 1.188 Z: 8 14.447 1.986 0.478 0.756 1.000 0.571 CB 1.482 6 residues pruned to eliminate duplicates Z: 6 11.769 2.078 0.659 0.734 0.800 0.400 CB 1.546 6 residues pruned to eliminate duplicates Z: 7 10.153 2.453 1.043 0.404 0.667 0.667 CB 1.373 Z: 8 8.428 2.501 0.091 0.659 0.857 0.571 CB 1.175 7 residues pruned to eliminate duplicates Z: 7 17.452 2.720 0.852 0.634 0.833 0.667 CB 1.497 7 residues pruned to eliminate duplicates Z: 8 20.128 2.453 0.856 0.716 0.857 0.714 CB 1.603 6 residues pruned to eliminate duplicates Z: 10 25.880 2.562 0.453 0.763 1.000 0.778 CB 1.835 10 residues pruned to eliminate duplicates Z: 9 21.072 2.288 0.749 0.822 0.875 0.500 CB 1.610 9 residues pruned to eliminate duplicates Z: 9 8.245 2.308 0.200 0.605 0.750 0.500 CB 1.270 6 residues pruned to eliminate duplicates Z: 10 25.334 2.629 0.579 0.812 1.000 0.778 CB 1.551 13 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 8 D: 7 E: 7 F: 6 G: 6 H: 7 I: 6 J: 8 K: 7 L: 12 M: 6 N: 7 O: 6 P: 8 Q: 10 R: 12 CC for partial structure against native data = 11.05 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.608, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.699, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.669, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.663, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.657, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.652, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.648, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2054 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 525 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 18.417 2.294 1.038 0.492 0.833 0.500 O 1.946 B: 7 4.904 2.317 0.347 0.250 0.667 0.333 CB 1.283 C: 7 11.600 2.528 0.374 0.507 0.833 0.667 CB 1.625 D: 7 3.542 2.484 0.721 0.206 0.333 0.333 CB 1.437 E: 6 7.609 2.221 0.689 0.681 0.600 0.200 CB 1.281 F: 9 5.978 2.079 0.406 0.603 0.625 0.375 CB 1.049 G: 6 10.067 2.043 1.012 0.582 0.800 0.600 O 1.266 H: 6 8.752 2.134 0.619 0.650 0.800 0.800 O 1.232 I: 8 4.537 1.604 0.515 0.272 0.857 0.429 CB 1.066 J: 6 7.622 1.909 0.675 0.293 1.000 0.400 N 1.345 K: 8 10.592 2.278 0.864 0.463 0.571 0.429 N 1.713 L: 6 7.293 1.387 1.171 0.810 1.000 0.800 CB 0.827 M: 10 3.741 1.632 0.079 0.375 0.667 0.333 CB 1.214 N: 14 4.041 1.722 0.617 0.201 0.538 0.308 CB 1.067 O: 7 7.949 2.140 0.384 0.517 0.833 0.500 CB 1.292 P: 7 7.068 2.073 0.385 0.209 0.833 0.333 CB 1.701 Q: 8 2.693 1.794 0.218 0.201 0.571 0.429 CB 1.163 R: 6 5.837 1.471 0.229 0.728 1.000 0.800 O 1.176 S: 12 6.923 1.619 0.264 0.457 0.909 0.455 CB 1.172 T: 7 10.855 2.155 0.979 0.510 0.667 0.333 CB 1.543 U: 7 6.131 1.863 0.232 0.331 0.833 0.500 CB 1.574 V: 6 5.008 1.858 0.472 0.574 0.800 0.400 CB 0.953 W: 6 3.915 1.685 0.219 0.363 0.800 0.400 O 1.235 6 1.505 1.986 -0.347 0.200 0.800 0.200 CB 0.927 ? X: 6 2.659 1.674 0.092 0.290 0.800 0.600 CB 1.030 Y: 7 5.615 1.568 0.161 0.581 0.833 0.667 CB 1.399 6 1.878 1.415 0.176 0.549 0.400 0.400 O 1.203 ? Z: 6 7.209 1.525 0.378 0.615 1.000 0.400 O 1.375 Z: 8 6.351 1.845 0.526 0.684 0.857 0.429 CB 0.840 Z: 6 9.312 1.921 0.248 0.617 1.000 0.400 CB 1.555 Z: 6 5.479 2.183 -0.150 0.323 1.000 0.600 CB 1.604 Z: 6 3.893 1.450 0.477 0.401 0.800 0.400 CB 1.127 Z: 8 2.107 1.384 0.628 0.264 0.714 0.286 O 0.648 Z: 7 8.545 2.069 0.451 0.589 0.667 0.333 CB 1.600 7 residues pruned to eliminate duplicates Z: 9 4.561 1.428 0.074 0.363 1.000 0.375 CB 1.218 Z: 7 3.219 1.405 0.465 0.306 0.667 0.500 C 1.188 Z: 6 3.988 1.528 0.737 0.310 0.600 0.400 O 1.382 Z: 6 2.788 1.515 0.258 0.359 0.600 0.400 CB 1.270 Z: 6 5.963 1.601 0.538 0.387 0.800 0.400 CB 1.526 Z: 8 9.438 1.684 0.295 0.778 1.000 0.571 O 1.280 Z: 7 3.492 1.583 0.146 0.417 0.667 0.500 CB 1.285 Z: 7 4.358 1.579 0.114 0.555 0.667 0.500 CB 1.436 Z: 6 6.864 1.995 0.346 0.288 0.800 0.600 O 1.812 Z: 8 3.531 1.362 0.577 0.344 0.714 0.429 N 1.030 Z: 9 4.368 2.026 0.553 0.194 0.625 0.125 CB 1.130 Z: 6 2.750 1.337 0.028 0.566 0.800 0.800 O 1.049 Z: 6 2.423 1.329 0.492 0.336 0.600 0.200 N 1.089 Z: 7 2.372 1.622 0.160 0.278 0.667 0.500 CB 0.993 Z: 6 5.782 2.161 0.022 0.754 0.800 0.400 CB 1.167 5 residues pruned to eliminate duplicates Z: 6 2.036 1.582 0.224 0.100 0.600 0.200 O 1.306 Z: 9 3.576 2.126 0.377 0.139 0.500 0.000 N 1.353 Z: 6 7.321 1.583 0.495 0.541 1.000 0.800 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 4.084 1.361 0.484 0.405 0.800 0.600 N 1.248 Z: 7 3.509 1.488 0.248 0.443 0.667 0.333 O 1.226 7 residues pruned to eliminate duplicates Z: 8 4.810 1.352 0.572 0.649 0.714 0.571 CB 1.043 6 1.441 1.249 0.457 0.292 0.600 0.600 CB 0.746 ? Z: 10 4.226 1.536 0.457 0.385 0.556 0.333 N 1.281 Z: 6 2.908 1.681 0.866 0.272 0.400 0.400 O 1.343 Z: 6 3.076 1.608 0.265 0.353 0.600 0.400 CB 1.322 Z: 9 4.662 1.403 0.451 0.681 0.750 0.500 CB 0.914 Z: 6 2.102 1.455 0.153 0.288 0.600 0.400 CB 1.185 Z: 6 3.016 1.265 0.421 0.445 0.800 0.800 CB 0.993 7 1.825 1.279 0.683 0.114 0.667 0.333 O 0.846 ? Z: 6 2.062 1.426 0.161 0.332 0.800 0.400 N 0.837 6 1.515 1.268 0.106 0.354 0.600 0.400 CB 0.944 ? Z: 7 3.320 1.069 0.987 0.498 0.667 0.167 N 0.958 6 1.580 1.015 0.260 0.265 1.000 0.600 N 0.723 ? Z: 7 2.937 1.550 0.240 0.338 0.667 0.667 CB 1.117 Z: 7 3.193 1.326 0.588 0.264 0.833 0.500 CB 0.973 Z: 7 4.420 1.660 0.473 0.334 0.667 0.333 CB 1.328 Z: 6 2.860 1.203 0.662 0.382 0.800 0.600 N 0.907 Z: 9 4.353 1.808 0.336 0.378 0.625 0.375 CB 1.161 Z: 6 5.468 1.429 0.438 0.619 1.000 0.200 O 1.064 Z: 13 3.213 1.613 0.219 0.184 0.667 0.333 CB 1.034 Z: 7 2.814 1.440 0.411 0.284 0.833 0.333 CB 0.865 8 1.252 1.196 0.340 0.213 0.571 0.429 CB 0.724 ? 7 1.865 1.226 0.260 0.250 0.833 0.333 N 0.789 ? Using tripeptides from previous cycle as seeds Z: 6 4.001 1.847 0.049 0.390 0.800 0.600 CB 1.297 6 residues pruned to eliminate duplicates Z: 6 3.231 1.853 -0.048 0.320 0.800 0.400 CB 1.249 6 residues pruned to eliminate duplicates Z: 7 2.653 1.622 -0.005 0.230 0.833 0.667 CB 1.103 Z: 6 3.734 1.358 0.760 0.394 0.800 0.400 O 0.977 6 residues pruned to eliminate duplicates Z: 6 3.740 1.610 -0.055 0.710 1.000 0.800 CB 0.908 Z: 7 2.288 1.006 0.513 0.673 0.833 0.833 O 0.627 5 residues pruned to eliminate duplicates Z: 6 2.413 1.208 0.214 0.352 1.000 0.200 CB 0.864 Z: 6 6.296 1.712 0.107 0.557 1.000 0.800 N 1.406 Z: 6 2.930 1.395 0.427 0.343 0.800 0.600 N 0.976 Z: 6 3.494 1.193 0.649 0.500 1.000 0.200 O 0.794 Z: 6 6.327 1.983 -0.066 0.750 0.800 0.800 CB 1.527 Z: 8 6.584 1.764 0.050 0.823 0.857 0.857 CB 1.185 6 residues pruned to eliminate duplicates Z: 6 5.623 1.941 -0.173 0.758 0.800 0.600 CB 1.556 6 residues pruned to eliminate duplicates Z: 7 4.029 2.111 -0.214 0.415 0.667 0.333 CB 1.624 Z: 8 7.961 1.711 0.378 0.654 0.857 0.286 O 1.291 12 residues pruned to eliminate duplicates Z: 7 7.669 1.818 0.243 0.801 0.833 0.833 O 1.278 8 residues pruned to eliminate duplicates Z: 7 5.733 1.759 0.237 0.749 0.833 0.667 O 1.034 7 residues pruned to eliminate duplicates Z: 6 9.050 1.805 0.667 0.610 0.800 0.400 CB 1.514 6 residues pruned to eliminate duplicates Z: 7 10.900 1.819 0.884 0.550 0.833 0.333 N 1.484 7 residues pruned to eliminate duplicates Z: 11 3.633 1.778 0.616 0.214 0.400 0.100 CB 1.401 11 residues pruned to eliminate duplicates Z: 6 5.217 1.838 0.152 0.304 1.000 0.400 CB 1.371 6 residues pruned to eliminate duplicates Z: 6 3.726 1.664 0.046 0.505 0.800 0.000 CB 1.190 Z: 7 5.144 1.928 -0.259 0.486 1.000 0.500 O 1.490 13 residues pruned to eliminate duplicates Z: 8 8.669 1.711 0.233 0.563 1.000 0.571 O 1.461 6 residues pruned to eliminate duplicates Z: 6 6.654 2.218 0.220 0.669 0.800 0.200 CB 1.175 6 residues pruned to eliminate duplicates Z: 8 9.747 1.724 0.369 0.561 1.000 0.286 CB 1.471 7 residues pruned to eliminate duplicates Z: 9 8.555 1.724 0.171 0.660 1.000 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 6 12.855 2.440 0.556 0.704 0.800 0.400 CB 1.572 7 residues pruned to eliminate duplicates Z: 6 22.309 2.431 0.623 0.773 1.000 0.400 O 1.986 11 residues pruned to eliminate duplicates Z: 8 12.317 1.934 0.512 0.679 0.857 0.714 O 1.576 9 residues pruned to eliminate duplicates Z: 6 11.654 2.416 0.370 0.605 0.800 0.600 CB 1.781 6 residues pruned to eliminate duplicates Z: 6 8.486 2.343 -0.092 0.394 1.000 0.200 N 1.996 6 residues pruned to eliminate duplicates Z: 7 6.681 2.072 -0.012 0.533 0.833 0.500 N 1.549 7 residues pruned to eliminate duplicates Z: 7 17.042 2.795 0.902 0.713 0.833 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 7 11.717 2.733 0.181 0.523 0.833 0.500 CB 1.740 7 residues pruned to eliminate duplicates Z: 6 12.900 2.764 0.188 0.618 0.800 0.400 CB 1.964 Z: 6 21.873 2.382 1.062 0.869 0.800 0.800 O 1.818 5 residues pruned to eliminate duplicates Z: 8 29.551 2.455 1.042 0.748 0.857 0.429 CB 2.081 8 residues pruned to eliminate duplicates 139 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 6 F: 9 G: 6 H: 9 I: 7 J: 6 K: 6 L: 6 M: 6 N: 8 O: 10 P: 6 Q: 8 R: 8 S: 6 T: 7 CC for partial structure against native data = 10.45 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.600, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.672, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.663, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.657, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.645, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2025 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 2.767 2.598 0.318 0.277 0.400 0.400 CB 1.163 B: 8 7.588 1.731 0.807 0.475 0.714 0.714 N 1.317 C: 10 10.828 1.976 0.918 0.278 0.667 0.444 CB 1.836 D: 8 5.830 1.700 0.472 0.344 0.857 0.571 N 1.217 E: 9 11.407 2.186 0.362 0.497 0.750 0.500 O 1.812 F: 8 6.013 1.672 0.159 0.632 0.857 0.571 CB 1.210 G: 6 4.805 1.695 0.394 0.430 0.800 0.000 N 1.222 H: 9 9.292 1.878 0.458 0.562 0.875 0.750 O 1.291 I: 12 4.085 1.511 0.187 0.530 0.636 0.273 CB 1.047 J: 10 4.666 1.739 0.212 0.317 0.778 0.444 CB 1.161 K: 8 9.447 2.457 0.977 0.474 0.714 0.429 CB 1.056 8 residues pruned to eliminate duplicates L: 7 5.736 1.981 0.479 0.247 0.833 0.500 CB 1.284 M: 7 3.112 1.891 0.295 0.270 0.500 0.333 CB 1.347 N: 6 5.245 1.553 0.595 0.420 0.800 0.400 CB 1.286 O: 8 6.464 1.603 0.105 0.691 0.857 0.571 CB 1.351 P: 8 3.223 1.600 1.080 0.071 0.571 0.286 N 1.121 8 1.817 1.476 0.005 0.220 0.714 0.429 CB 0.900 ? Q: 6 2.317 1.351 1.083 0.100 0.800 0.600 N 0.767 R: 7 2.667 1.460 0.336 0.240 0.833 0.333 CB 0.906 S: 8 4.216 2.057 0.565 0.207 0.571 0.286 CB 1.225 T: 9 4.649 1.566 0.164 0.400 1.000 0.500 CB 1.002 U: 8 3.338 1.641 0.692 0.423 0.571 0.571 N 0.861 V: 9 3.412 1.446 0.117 0.343 0.750 0.500 CB 1.181 W: 6 4.724 1.169 0.709 0.705 1.000 0.600 O 0.878 X: 6 2.804 1.420 0.728 0.739 1.000 0.400 CB 0.413 Y: 8 3.042 1.516 0.154 0.246 0.714 0.429 N 1.233 Z: 6 2.549 1.585 -0.022 0.294 0.800 0.400 CB 1.156 Z: 9 3.333 1.611 0.378 0.249 0.500 0.250 CB 1.417 Z: 8 5.096 1.749 0.354 0.258 0.714 0.286 O 1.502 7 1.621 1.211 0.389 0.284 0.500 0.333 O 1.004 ? Z: 6 3.083 1.512 0.027 0.538 0.800 0.400 CB 1.069 Z: 6 4.345 1.173 0.609 0.728 0.800 0.600 N 1.048 Z: 6 5.866 1.822 0.147 0.456 0.800 0.400 O 1.643 8 residues pruned to eliminate duplicates Z: 7 13.671 2.266 0.599 0.519 0.833 0.500 O 1.813 Z: 8 8.636 1.719 1.108 0.686 0.714 0.571 CB 1.063 Z: 8 3.801 1.367 0.863 0.225 0.714 0.286 O 1.089 Z: 6 3.622 1.597 0.634 0.275 0.600 0.400 O 1.335 Z: 7 4.234 1.763 0.537 0.494 0.500 0.333 CB 1.284 Z: 8 2.478 1.627 0.213 0.294 0.571 0.286 O 1.046 Z: 6 2.020 1.792 0.187 0.297 0.600 0.400 CB 0.888 Z: 8 5.009 1.718 0.840 0.357 0.714 0.429 CB 0.979 Z: 6 2.745 1.510 0.185 0.421 0.600 0.600 N 1.241 Z: 8 3.481 1.461 0.269 0.385 0.714 0.429 CB 1.122 Z: 6 2.917 1.754 -0.117 0.215 0.800 0.200 N 1.473 6 residues pruned to eliminate duplicates Z: 9 2.603 1.726 0.195 0.208 0.625 0.500 CB 1.009 Z: 11 5.182 1.339 0.497 0.358 0.900 0.400 CB 1.058 Z: 7 2.790 1.316 0.106 0.422 0.833 0.500 CB 1.019 Z: 6 3.289 1.385 0.262 0.329 0.800 0.600 C 1.269 Z: 7 2.629 1.289 0.569 0.234 0.667 0.500 CB 1.085 Z: 6 5.338 1.774 -0.059 0.509 1.000 0.400 CB 1.417 Z: 6 2.845 1.246 0.710 0.550 0.800 0.600 N 0.711 Z: 6 3.055 2.268 -0.193 0.149 0.800 0.800 CB 1.437 Z: 6 2.565 1.375 0.085 0.572 0.800 0.600 N 0.897 Z: 11 6.075 2.048 0.479 0.173 0.700 0.400 N 1.344 Z: 6 4.957 1.688 0.398 0.496 0.800 0.400 CB 1.179 Z: 6 4.008 2.183 0.338 0.194 0.600 0.600 CB 1.474 Z: 9 3.749 1.641 0.810 0.237 0.500 0.375 CB 1.210 Z: 8 2.893 1.578 0.401 0.071 0.714 0.286 N 1.212 Z: 7 3.565 1.721 0.227 0.298 0.667 0.500 CB 1.295 Z: 7 5.207 1.481 0.423 0.487 0.833 0.667 CB 1.227 Z: 11 7.953 1.812 0.764 0.344 0.800 0.300 N 1.166 Using tripeptides from previous cycle as seeds Z: 6 3.745 1.857 0.101 0.505 0.800 0.200 CB 1.019 Z: 6 5.730 1.676 0.214 0.498 1.000 0.200 CB 1.262 Z: 8 3.990 1.560 0.120 0.432 0.714 0.429 N 1.297 15 residues pruned to eliminate duplicates Z: 7 3.522 1.474 0.186 0.426 0.833 0.500 N 1.066 8 residues pruned to eliminate duplicates Z: 8 3.497 1.463 0.454 0.364 0.714 0.429 CB 1.007 Z: 8 5.101 1.384 0.710 0.311 0.857 0.286 N 1.172 8 residues pruned to eliminate duplicates Z: 7 6.752 1.749 0.167 0.444 1.000 0.500 CB 1.431 9 residues pruned to eliminate duplicates Z: 6 5.296 1.667 0.120 0.476 1.000 0.400 O 1.300 Z: 6 3.479 1.299 0.214 0.482 1.000 0.600 O 1.004 6 residues pruned to eliminate duplicates 6 1.351 1.284 0.217 0.253 0.800 0.400 CB 0.641 ? Z: 6 3.916 1.399 0.414 0.436 0.800 0.200 N 1.183 Z: 7 3.161 1.661 0.583 0.659 0.500 0.500 CB 0.847 Z: 8 6.172 1.637 0.669 0.562 0.857 0.429 CB 0.938 14 residues pruned to eliminate duplicates Z: 6 4.756 1.627 0.465 0.646 0.800 0.400 CB 0.973 Z: 10 7.955 1.688 0.628 0.556 0.778 0.333 CB 1.175 13 residues pruned to eliminate duplicates Z: 12 6.569 1.564 0.681 0.601 0.636 0.182 CB 1.075 21 residues pruned to eliminate duplicates Z: 7 5.386 1.371 0.416 0.767 0.833 0.667 O 1.073 8 1.885 1.434 0.362 0.134 0.714 0.143 CB 0.806 ? Z: 7 3.621 1.647 0.330 0.237 0.667 0.667 CB 1.373 Z: 8 3.909 1.354 0.737 0.285 0.714 0.143 CB 1.120 Z: 7 3.628 1.473 0.131 0.570 0.833 0.500 CB 0.997 Z: 7 4.570 1.610 0.112 0.467 0.833 0.000 CB 1.294 7 residues pruned to eliminate duplicates Z: 7 2.858 1.580 -0.064 0.322 0.833 0.333 O 1.151 7 residues pruned to eliminate duplicates Z: 7 5.149 1.492 0.573 0.355 0.833 0.500 O 1.256 Z: 9 6.597 1.772 0.176 0.565 0.750 0.750 O 1.402 Z: 7 7.631 1.721 0.147 0.759 1.000 0.667 CB 1.254 9 residues pruned to eliminate duplicates Z: 8 5.898 1.811 0.083 0.798 0.714 0.571 O 1.226 8 residues pruned to eliminate duplicates Z: 6 6.545 2.004 0.054 0.623 0.800 0.600 CB 1.542 6 residues pruned to eliminate duplicates Z: 7 6.136 2.034 0.010 0.634 0.667 0.500 CB 1.614 8 residues pruned to eliminate duplicates Z: 6 6.717 2.109 0.408 0.299 0.800 0.400 N 1.583 Z: 7 6.202 1.983 0.301 0.423 0.667 0.167 N 1.595 6 residues pruned to eliminate duplicates Z: 16 10.235 1.716 0.573 0.485 0.800 0.467 CB 1.243 7 residues pruned to eliminate duplicates Z: 6 2.913 1.746 0.457 0.673 0.400 0.200 CB 1.091 6 residues pruned to eliminate duplicates Z: 10 13.727 1.949 0.702 0.586 0.889 0.444 CB 1.429 10 residues pruned to eliminate duplicates Z: 9 10.009 1.936 0.687 0.795 0.625 0.375 CB 1.338 8 residues pruned to eliminate duplicates Z: 8 6.619 1.883 0.395 0.550 0.571 0.571 O 1.588 8 residues pruned to eliminate duplicates Z: 7 2.777 1.926 0.627 0.237 0.333 0.333 N 1.472 7 residues pruned to eliminate duplicates Z: 6 5.736 1.840 0.521 0.288 1.000 0.400 CB 1.164 Z: 6 4.376 1.551 0.579 0.343 1.000 0.000 CB 0.948 6 residues pruned to eliminate duplicates Z: 7 4.438 1.651 0.364 0.192 0.833 0.333 O 1.396 Z: 9 6.533 1.662 0.170 0.462 0.875 0.375 CB 1.411 Z: 8 7.686 1.669 0.257 0.540 1.000 0.429 CB 1.332 8 residues pruned to eliminate duplicates Z: 6 13.547 2.114 0.309 0.723 1.000 0.600 O 1.790 Z: 7 8.285 2.104 0.419 0.472 0.667 0.167 O 1.749 7 residues pruned to eliminate duplicates Z: 6 10.627 2.300 0.006 0.519 1.000 0.400 O 2.016 6 residues pruned to eliminate duplicates Z: 9 4.840 1.998 0.204 0.293 0.625 0.125 CB 1.435 15 residues pruned to eliminate duplicates Z: 7 8.678 2.068 0.352 0.511 0.833 0.500 O 1.504 9 residues pruned to eliminate duplicates Z: 6 11.448 2.399 0.482 0.828 0.800 0.600 CB 1.356 Z: 8 7.662 2.169 0.311 0.610 0.857 0.571 CB 1.071 6 residues pruned to eliminate duplicates Z: 7 11.484 2.385 0.204 0.783 1.000 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 9 17.549 2.220 0.568 0.605 0.875 0.375 O 1.843 Z: 7 13.866 2.239 0.734 0.683 0.833 0.333 O 1.479 8 residues pruned to eliminate duplicates Z: 9 9.752 2.193 0.367 0.595 0.750 0.375 CB 1.400 9 residues pruned to eliminate duplicates Z: 10 14.123 2.290 0.899 0.597 0.778 0.333 CB 1.269 9 residues pruned to eliminate duplicates 152 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 7 E: 6 F: 6 G: 8 H: 8 I: 7 J: 6 K: 10 L: 6 M: 7 N: 6 O: 17 P: 6 Q: 9 R: 7 S: 8 T: 9 CC for partial structure against native data = 9.62 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.593, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.696, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.655, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.650, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.645, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.637, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2023 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 492 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.299 1.787 0.044 0.298 0.800 0.400 CB 1.239 B: 6 6.291 2.090 0.215 0.258 0.800 0.400 CA 1.828 C: 6 5.605 1.549 0.511 0.558 0.800 0.800 O 1.265 D: 6 4.532 2.425 0.702 0.288 0.400 0.400 N 1.557 E: 6 10.857 2.104 0.552 0.475 0.800 0.600 N 1.906 F: 11 5.594 1.760 0.384 0.341 0.800 0.500 CB 1.080 G: 6 5.382 2.093 -0.067 0.452 0.800 0.600 N 1.618 H: 6 5.451 1.786 0.503 0.410 0.800 0.400 N 1.248 I: 7 4.969 1.675 0.631 0.298 0.667 0.500 O 1.396 J: 6 5.479 1.809 0.756 0.392 0.600 0.400 O 1.441 K: 10 4.659 1.546 0.592 0.289 0.667 0.333 CB 1.199 10 residues pruned to eliminate duplicates L: 8 9.688 2.065 0.445 0.813 1.000 0.571 CB 0.934 M: 6 8.724 1.617 0.774 0.771 0.800 0.600 CB 1.338 N: 6 3.082 1.728 0.318 0.303 0.600 0.400 CB 1.256 O: 6 4.682 1.792 0.332 0.369 0.800 0.400 CB 1.262 P: 6 5.959 1.645 0.720 0.412 0.800 0.600 CB 1.291 Q: 8 3.688 1.641 -0.019 0.345 0.857 0.571 CB 1.195 R: 7 5.426 1.384 0.422 0.669 1.000 0.667 CB 0.963 S: 11 9.510 1.748 0.322 0.720 0.700 0.400 N 1.525 T: 7 9.875 2.356 0.452 0.379 0.833 0.667 CB 1.609 U: 6 15.182 1.830 0.841 0.848 1.000 0.800 O 1.495 V: 6 2.236 1.682 0.189 0.300 0.800 0.600 CB 0.781 W: 7 5.463 1.535 0.490 0.319 0.833 0.500 O 1.429 8 1.402 1.475 0.286 0.332 0.429 0.286 CB 0.783 ? X: 6 2.256 1.600 0.119 0.221 0.600 0.200 N 1.304 Y: 10 4.931 1.748 0.393 0.351 0.667 0.333 CB 1.190 Z: 9 5.957 1.624 0.366 0.584 0.750 0.625 CB 1.168 Z: 6 3.442 1.692 1.247 0.139 0.400 0.000 N 1.585 Z: 6 5.096 1.772 -0.044 0.502 1.000 0.600 CB 1.343 Z: 6 3.382 1.588 0.856 0.289 0.600 0.400 CB 1.083 Z: 8 3.580 1.441 0.050 0.401 0.857 0.571 O 1.158 Z: 6 4.366 1.199 0.679 0.743 0.800 0.600 CB 0.975 Z: 6 2.124 1.730 -0.025 0.573 1.000 0.600 CB 0.525 Z: 8 2.425 1.172 0.270 0.400 0.714 0.286 CB 0.958 Z: 6 2.827 1.471 0.088 0.323 0.800 0.400 CB 1.200 Z: 6 3.031 1.484 0.067 0.403 0.800 0.400 CB 1.185 Z: 6 3.223 1.754 -0.016 0.469 0.600 0.200 CB 1.436 Z: 6 3.270 1.288 0.813 0.412 0.600 0.600 N 1.143 Z: 9 12.424 1.835 1.454 0.670 0.625 0.625 CB 1.334 6 1.332 1.353 0.263 0.100 0.600 0.200 N 0.968 ? Z: 11 4.600 1.487 0.405 0.292 0.700 0.500 N 1.257 Z: 7 2.055 1.286 0.592 0.579 0.667 0.333 CB 0.570 Z: 10 4.565 1.442 0.307 0.194 1.000 0.556 N 1.164 Z: 6 4.060 1.631 0.651 0.291 0.600 0.600 N 1.421 Z: 8 5.416 1.968 -0.065 0.450 0.857 0.286 CB 1.367 Z: 6 2.523 1.267 0.628 0.558 0.600 0.400 CB 0.861 6 1.451 0.940 -0.002 0.645 1.000 0.800 N 0.604 ? Z: 6 2.294 1.246 0.646 0.280 0.600 0.400 O 1.070 Using tripeptides from previous cycle as seeds Z: 7 2.872 1.621 0.388 0.310 0.667 0.333 CB 0.965 Z: 6 9.138 1.673 0.579 0.665 1.000 0.800 O 1.328 7 residues pruned to eliminate duplicates Z: 6 2.251 1.641 0.009 0.130 0.800 0.400 O 1.207 Z: 6 5.032 1.840 0.796 0.525 0.600 0.200 CB 1.108 Z: 8 4.568 1.753 0.733 0.378 0.571 0.286 CB 1.132 6 residues pruned to eliminate duplicates Z: 10 6.293 1.710 0.611 0.353 0.667 0.444 CB 1.338 8 residues pruned to eliminate duplicates Z: 11 7.093 1.657 0.631 0.477 0.700 0.500 CB 1.213 20 residues pruned to eliminate duplicates Z: 6 3.578 1.349 0.646 0.523 0.800 0.600 O 0.881 6 residues pruned to eliminate duplicates Z: 8 3.764 1.510 0.646 0.284 0.571 0.429 N 1.277 8 residues pruned to eliminate duplicates Z: 9 5.049 1.685 0.390 0.330 0.625 0.125 N 1.470 9 residues pruned to eliminate duplicates Z: 6 4.661 2.154 0.497 0.353 0.600 0.000 CB 1.263 6 1.676 2.203 -0.061 0.100 0.600 0.400 CB 1.006 ? Z: 7 2.256 1.433 0.624 0.083 0.667 0.167 N 1.017 Z: 6 5.737 1.891 0.261 0.653 0.600 0.400 O 1.554 Z: 10 5.007 1.671 0.732 0.437 0.667 0.444 CB 0.923 2 residues pruned to eliminate duplicates Z: 8 3.030 1.706 0.784 0.535 0.429 0.143 CB 0.848 8 residues pruned to eliminate duplicates Z: 8 6.507 1.963 0.551 0.430 0.857 0.286 CB 1.014 7 residues pruned to eliminate duplicates Z: 8 13.733 1.976 0.690 0.800 1.000 0.571 CB 1.196 7 residues pruned to eliminate duplicates Z: 10 11.831 1.758 0.720 0.763 0.889 0.667 CB 1.161 8 residues pruned to eliminate duplicates Z: 11 14.972 1.910 0.478 0.649 1.000 0.500 CB 1.460 21 residues pruned to eliminate duplicates Z: 13 10.258 1.768 0.599 0.503 0.750 0.250 CB 1.391 13 residues pruned to eliminate duplicates Z: 8 3.132 1.922 0.409 0.233 0.429 0.286 CB 1.392 Z: 6 3.507 2.021 0.653 0.322 0.600 0.400 CB 0.952 7 residues pruned to eliminate duplicates Z: 6 5.369 1.531 0.609 0.300 1.000 0.400 CB 1.219 Z: 6 4.140 1.527 0.546 0.749 0.600 0.200 O 1.047 Z: 7 5.889 1.735 0.144 0.553 1.000 0.667 CB 1.150 Z: 7 5.546 1.663 0.252 0.499 1.000 0.333 O 1.089 13 residues pruned to eliminate duplicates Z: 6 8.640 1.989 0.500 0.671 0.800 0.200 CB 1.383 Z: 6 17.786 1.985 0.709 0.844 1.000 0.600 O 1.745 6 residues pruned to eliminate duplicates Z: 7 7.457 1.972 0.203 0.491 0.833 0.667 CB 1.554 6 residues pruned to eliminate duplicates Z: 6 5.992 2.052 0.302 0.657 0.800 0.800 CB 1.084 6 residues pruned to eliminate duplicates Z: 6 6.758 2.216 0.087 0.677 0.800 0.400 CB 1.332 7 residues pruned to eliminate duplicates Z: 7 8.611 1.966 0.195 0.785 1.000 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 6 6.844 2.214 0.084 0.764 0.800 0.200 CB 1.262 6 residues pruned to eliminate duplicates Z: 6 6.137 2.194 0.421 0.518 0.600 0.400 CB 1.442 6 residues pruned to eliminate duplicates Z: 8 4.943 1.778 0.423 0.442 0.714 0.571 CB 1.097 8 residues pruned to eliminate duplicates Z: 7 9.963 2.489 0.346 0.451 0.667 0.500 CB 1.914 Z: 13 8.767 2.042 0.772 0.326 0.750 0.417 CB 1.129 9 residues pruned to eliminate duplicates Z: 6 6.194 2.061 0.336 0.666 0.800 0.200 CB 1.078 6 residues pruned to eliminate duplicates Z: 6 5.560 2.011 0.858 0.344 0.600 0.200 O 1.314 7 residues pruned to eliminate duplicates Z: 11 16.837 1.935 0.741 0.742 0.900 0.700 CB 1.414 10 residues pruned to eliminate duplicates Z: 7 6.495 2.056 0.564 0.437 0.833 0.333 CB 1.056 7 residues pruned to eliminate duplicates 144 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 8 F: 8 G: 6 H: 8 I: 6 J: 11 K: 6 L: 6 M: 10 N: 12 O: 6 P: 7 Q: 7 R: 7 S: 11 CC for partial structure against native data = 10.39 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.586, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.673, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.685, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.670, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.659, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2057 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: 9 11.328 2.301 0.320 0.567 0.875 0.500 CB 1.413 B: 8 8.520 2.071 0.314 0.359 0.857 0.286 O 1.607 C: 7 5.715 2.190 0.161 0.347 0.833 0.667 N 1.299 D: 6 3.191 1.792 -0.126 0.598 0.600 0.600 CB 1.382 E: 7 3.235 1.781 0.300 0.279 0.833 0.167 CB 0.879 F: 8 5.503 1.839 0.186 0.416 0.857 0.429 CB 1.214 G: 6 3.221 1.845 -0.093 0.456 0.800 0.600 CB 1.125 H: 7 11.444 2.519 0.534 0.749 0.667 0.667 CB 1.453 I: 9 4.530 1.504 0.148 0.517 0.750 0.500 CB 1.216 J: 11 2.422 1.610 0.260 0.219 0.600 0.300 CB 0.875 K: 6 4.941 1.619 0.206 0.751 1.000 0.600 CB 0.904 L: 7 4.423 1.728 0.157 0.185 0.833 0.333 CB 1.581 4 residues pruned to eliminate duplicates M: 13 7.212 1.970 0.268 0.289 0.833 0.250 CB 1.268 N: 6 3.889 1.992 0.595 0.276 0.600 0.200 CB 1.176 O: 6 4.200 1.901 0.146 0.470 0.800 0.600 CB 1.111 2 residues pruned to eliminate duplicates P: 7 6.905 1.985 0.365 0.278 0.833 0.500 CB 1.604 Q: 6 10.963 1.797 0.637 0.742 1.000 1.000 N 1.342 R: 9 3.408 1.491 0.064 0.184 0.875 0.375 N 1.268 S: 7 3.836 1.952 -0.034 0.300 0.833 0.500 CB 1.246 T: 6 6.220 1.944 0.286 0.815 1.000 1.000 CB 0.846 U: 7 2.244 1.738 0.543 0.246 0.667 0.500 CB 0.687 V: 11 5.143 1.440 0.367 0.384 0.800 0.300 N 1.168 W: 9 2.804 1.425 0.350 0.360 0.625 0.625 CB 0.958 6 1.592 1.393 -0.072 0.291 0.800 0.200 CB 0.871 ? X: 6 5.859 2.196 0.218 0.296 0.800 0.400 CB 1.539 Y: 9 6.135 1.830 0.560 0.380 0.625 0.500 CB 1.381 6 1.655 1.490 0.812 0.125 0.400 0.400 N 1.097 ? Z: 6 2.167 1.671 0.534 0.272 0.400 0.200 CB 1.225 Z: 6 3.455 1.352 0.295 0.411 1.000 0.400 CB 0.969 7 1.724 1.086 -0.070 0.551 0.667 0.333 N 0.995 ? Z: 7 2.276 1.602 0.029 0.197 0.667 0.333 O 1.213 Z: 10 2.520 1.374 0.386 0.202 0.556 0.333 N 1.130 Z: 9 3.539 1.397 0.725 0.280 0.750 0.625 CB 0.887 Z: 8 2.428 1.649 0.240 0.196 0.571 0.429 CB 1.129 Z: 7 2.628 1.625 0.245 0.286 0.500 0.333 O 1.348 Z: 6 3.876 1.815 -0.189 0.340 1.000 0.400 CB 1.403 Z: 7 4.684 1.878 0.208 0.318 0.667 0.500 O 1.547 Z: 6 2.980 1.615 0.130 0.247 0.800 0.400 N 1.221 Z: 7 3.662 1.580 0.097 0.249 0.833 0.667 O 1.381 5 residues pruned to eliminate duplicates Z: 8 2.208 1.207 0.361 0.471 0.857 0.286 O 0.610 Z: 7 2.352 1.412 -0.066 0.333 0.833 0.500 O 1.049 Z: 7 2.469 1.367 0.365 0.325 0.667 0.333 CB 0.982 Z: 6 4.152 2.008 0.100 0.201 0.800 0.200 CB 1.500 Z: 6 4.239 1.479 0.153 0.560 1.000 0.800 CB 1.049 Z: 9 3.455 1.625 0.346 0.127 0.875 0.500 CB 1.018 Z: 6 3.576 1.432 0.416 0.414 0.800 0.600 N 1.078 Z: 8 3.303 1.221 0.354 0.473 0.857 0.429 CB 0.905 Z: 6 2.245 1.375 0.431 0.100 0.800 0.200 N 1.063 Z: 9 3.004 1.292 0.393 0.266 0.750 0.250 N 1.027 Z: 6 2.472 1.405 0.109 0.368 0.800 0.600 CB 1.022 Z: 6 2.817 1.538 0.485 0.267 0.800 0.200 CB 0.899 Z: 9 4.429 1.803 0.240 0.187 0.750 0.625 O 1.358 6 residues pruned to eliminate duplicates Z: 7 4.029 1.894 0.750 0.142 0.667 0.500 N 1.160 Z: 7 6.848 2.345 0.619 0.452 0.667 0.333 CB 1.160 8 1.965 1.214 0.200 0.251 0.714 0.571 N 0.950 ? Z: 7 3.324 1.467 0.302 0.478 0.667 0.333 CB 1.089 Z: 12 3.919 1.558 0.066 0.283 0.727 0.273 CB 1.250 Z: 6 2.314 1.313 0.198 0.250 0.800 0.600 O 1.097 Z: 8 3.577 1.459 0.219 0.440 0.714 0.429 CB 1.132 Z: 10 4.315 1.211 0.761 0.427 0.889 0.556 O 0.819 Using tripeptides from previous cycle as seeds Z: 6 2.981 1.722 0.044 0.328 0.600 0.400 N 1.493 Z: 8 5.505 1.521 0.677 0.466 0.714 0.714 CB 1.182 Z: 8 3.062 1.280 0.142 0.472 0.857 0.571 CB 0.950 Z: 7 5.169 1.520 0.227 0.517 0.833 0.500 O 1.335 4 residues pruned to eliminate duplicates Z: 6 6.083 1.432 0.550 0.783 0.800 0.800 CB 1.194 Z: 7 3.525 1.372 0.576 0.707 0.667 0.500 CB 0.827 Z: 6 3.728 1.349 0.650 0.737 1.000 0.400 CB 0.605 6 residues pruned to eliminate duplicates Z: 8 8.155 1.590 0.432 0.625 1.000 0.429 N 1.203 7 residues pruned to eliminate duplicates Z: 7 9.093 1.714 0.496 0.695 1.000 0.667 N 1.212 7 residues pruned to eliminate duplicates Z: 9 5.621 1.581 0.334 0.557 0.875 0.375 CB 1.019 9 residues pruned to eliminate duplicates Z: 7 5.596 1.796 0.243 0.446 0.833 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 6 4.468 1.768 0.108 0.468 0.800 0.400 CB 1.318 Z: 7 5.148 1.801 0.129 0.655 0.667 0.333 CB 1.342 4 residues pruned to eliminate duplicates Z: 8 4.274 1.270 0.511 0.554 0.857 0.714 O 0.932 6 residues pruned to eliminate duplicates Z: 9 6.148 1.350 0.478 0.685 0.875 0.750 CB 1.050 8 residues pruned to eliminate duplicates Z: 8 3.672 1.582 0.244 0.470 0.714 0.714 CB 1.018 8 residues pruned to eliminate duplicates Z: 11 4.619 1.733 0.267 0.243 0.700 0.200 CB 1.280 11 residues pruned to eliminate duplicates Z: 8 2.901 1.640 0.426 0.359 0.429 0.286 CB 1.274 8 residues pruned to eliminate duplicates Z: 7 7.178 1.465 0.891 0.693 0.833 0.500 O 1.064 5 residues pruned to eliminate duplicates Z: 9 10.079 1.696 0.698 0.594 1.000 0.375 CB 1.132 6 residues pruned to eliminate duplicates Z: 8 8.292 1.668 1.019 0.746 0.714 0.286 CB 1.046 8 residues pruned to eliminate duplicates Z: 9 9.885 1.793 0.961 0.422 0.875 0.250 O 1.232 9 residues pruned to eliminate duplicates Z: 7 6.893 1.948 0.591 0.655 0.500 0.167 O 1.573 7 residues pruned to eliminate duplicates Z: 7 11.269 1.929 0.615 0.617 1.000 0.167 N 1.322 7 residues pruned to eliminate duplicates Z: 8 3.440 2.162 0.442 0.245 0.429 0.000 N 1.306 8 residues pruned to eliminate duplicates Z: 7 4.225 1.941 0.231 0.515 0.667 0.000 N 1.067 Z: 7 5.750 1.750 0.369 0.364 0.833 0.333 CB 1.362 Z: 8 6.653 1.906 0.327 0.307 0.857 0.571 CB 1.438 15 residues pruned to eliminate duplicates Z: 7 5.547 1.622 0.452 0.644 0.667 0.167 CB 1.261 6 residues pruned to eliminate duplicates Z: 7 5.368 1.535 0.396 0.645 0.833 0.500 O 1.071 7 residues pruned to eliminate duplicates Z: 6 4.072 2.006 -0.013 0.267 0.800 0.400 CB 1.500 6 residues pruned to eliminate duplicates Z: 6 4.301 1.920 -0.052 0.298 0.800 0.600 O 1.655 6 residues pruned to eliminate duplicates Z: 7 2.792 1.863 0.181 0.197 0.667 0.500 CB 1.115 7 residues pruned to eliminate duplicates Z: 7 8.991 1.963 0.357 0.511 0.833 0.167 CB 1.635 Z: 7 15.022 2.153 0.376 0.558 1.000 0.500 CB 1.957 7 residues pruned to eliminate duplicates Z: 7 17.722 2.079 0.728 0.798 1.000 0.833 CB 1.552 Z: 7 9.354 2.028 0.602 0.699 0.833 0.667 CB 1.176 7 residues pruned to eliminate duplicates Z: 7 5.008 1.699 0.501 0.460 0.833 0.667 CB 1.002 7 residues pruned to eliminate duplicates Z: 6 9.415 1.929 0.258 0.562 1.000 0.600 N 1.634 6 residues pruned to eliminate duplicates Z: 9 7.578 2.219 0.202 0.544 0.750 0.375 CB 1.283 7 residues pruned to eliminate duplicates Z: 6 16.343 2.598 0.239 0.794 1.000 0.600 CB 1.755 Z: 6 15.411 2.644 0.082 0.748 1.000 0.800 CB 1.930 6 residues pruned to eliminate duplicates Z: 10 12.049 2.355 0.465 0.450 0.889 0.889 CB 1.379 17 residues pruned to eliminate duplicates Z: 8 21.910 2.530 0.466 0.780 0.857 0.714 CB 2.035 7 residues pruned to eliminate duplicates Z: 9 17.585 2.216 0.800 0.705 0.750 0.250 O 1.724 9 residues pruned to eliminate duplicates Z: 6 6.366 2.403 0.508 0.254 0.600 0.000 CB 1.738 182 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 10 D: 9 E: 6 F: 6 G: 8 H: 6 I: 7 J: 7 K: 8 L: 11 M: 6 N: 7 O: 12 P: 11 Q: 9 R: 10 S: 7 T: 7 U: 9 V: 8 CC for partial structure against native data = 12.40 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.552, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.643, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.666, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.655, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.648, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.639, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.636, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2058 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 511 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 16.674 2.441 0.589 0.876 0.857 0.857 CB 1.378 B: 6 16.380 2.004 0.867 0.882 1.000 0.800 N 1.416 C: 7 4.160 1.883 0.158 0.812 0.833 0.833 CB 0.713 D: 6 11.027 1.818 0.700 0.808 1.000 0.600 O 1.219 E: 8 9.509 1.688 0.522 0.779 0.857 0.571 O 1.276 F: 7 9.335 2.035 0.335 0.757 1.000 0.667 CB 1.116 G: 15 11.255 2.021 0.633 0.257 0.786 0.357 N 1.532 H: 7 3.404 1.645 -0.133 0.320 0.833 0.667 O 1.426 I: 6 5.146 1.832 0.406 0.412 0.600 0.400 CB 1.632 J: 7 3.973 1.907 -0.334 0.443 1.000 0.500 CB 1.353 K: 6 9.494 1.901 0.430 0.823 1.000 0.600 CB 1.180 L: 6 3.610 1.591 0.133 0.619 0.800 0.400 O 1.001 M: 7 3.092 1.455 0.055 0.371 0.833 0.500 O 1.133 8 residues pruned to eliminate duplicates N: 12 7.173 1.811 0.023 0.394 0.818 0.364 CB 1.595 O: 6 7.450 1.657 0.464 0.715 1.000 0.600 CB 1.130 P: 7 3.197 1.699 0.163 0.543 0.667 0.667 CB 0.950 Q: 6 7.069 1.795 0.344 0.723 0.800 0.800 CB 1.340 R: 6 9.433 1.978 0.640 0.693 0.800 0.400 CB 1.364 S: 7 12.255 1.685 0.812 0.741 1.000 0.500 O 1.321 T: 7 4.823 1.709 0.706 0.217 0.667 0.333 N 1.413 U: 8 4.102 1.487 0.846 0.521 0.714 0.571 CB 0.774 V: 8 4.224 1.725 0.679 0.331 0.571 0.286 O 1.161 W: 9 5.424 2.349 -0.015 0.719 0.750 0.625 CB 0.906 14 residues pruned to eliminate duplicates X: 7 3.745 1.685 0.886 0.247 0.500 0.167 O 1.288 Y: 8 5.951 1.613 0.756 0.704 0.857 0.714 CB 0.770 Z: 7 4.094 1.839 0.815 0.240 0.500 0.167 N 1.353 Z: 6 3.081 1.103 1.016 0.534 0.800 0.800 CB 0.749 Z: 8 3.389 1.434 0.047 0.502 0.857 0.571 CB 0.993 Z: 6 5.889 1.751 0.747 0.270 0.800 0.400 N 1.399 7 residues pruned to eliminate duplicates Z: 11 3.429 1.585 0.064 0.226 0.900 0.400 CB 0.983 6 1.843 1.612 0.072 0.297 0.600 0.600 CB 0.997 ? Z: 7 6.147 1.718 0.160 0.607 0.833 0.667 CB 1.365 Z: 6 6.977 2.038 0.237 0.505 0.800 0.600 O 1.539 Z: 9 4.223 1.616 0.949 0.284 0.625 0.250 CB 0.967 Z: 6 2.723 1.499 0.467 0.276 0.600 0.400 N 1.189 Z: 6 3.324 1.442 1.031 0.557 0.800 0.400 N 0.600 Z: 7 6.117 1.834 0.590 0.348 0.667 0.333 CA 1.515 Z: 6 5.775 1.265 0.859 0.793 0.800 0.800 N 1.062 Z: 6 2.969 1.427 0.971 0.279 0.600 0.400 CB 1.010 Z: 10 11.757 1.852 0.554 0.724 1.000 0.556 CB 1.112 7 1.764 1.758 0.501 0.096 0.333 0.167 CB 1.372 ? Z: 7 5.036 1.234 0.455 0.755 0.833 0.500 N 1.095 Z: 6 4.670 1.783 -0.098 0.744 1.000 0.400 CB 1.044 Z: 6 3.717 1.589 0.554 0.381 0.800 0.600 CB 0.955 Z: 6 5.233 1.771 0.155 0.517 0.800 0.800 CB 1.406 Z: 7 6.238 1.979 0.189 0.723 1.000 0.667 CB 0.885 Z: 6 2.900 1.455 0.487 0.376 0.800 0.400 N 0.856 Z: 6 3.100 1.179 0.695 0.752 0.600 0.600 O 0.924 Z: 7 4.477 1.430 0.628 0.635 0.833 0.500 CB 0.830 Z: 7 4.807 1.724 0.125 0.480 0.833 0.667 CB 1.239 Z: 9 4.207 1.553 0.221 0.463 0.750 0.625 CB 1.086 Z: 6 4.899 1.478 0.537 0.784 0.800 0.600 CB 0.939 Z: 10 15.575 1.806 0.503 0.794 1.000 0.889 CB 1.478 Z: 7 5.308 1.376 0.123 0.748 1.000 0.333 CB 1.123 Z: 8 3.191 1.644 0.407 0.420 0.571 0.286 CB 0.992 Z: 6 2.543 1.594 0.134 0.298 0.600 0.400 N 1.315 Z: 6 3.474 1.271 0.908 0.300 0.800 0.400 CB 1.002 Z: 9 4.753 1.580 0.278 0.367 0.750 0.500 O 1.279 Z: 7 3.471 1.281 0.484 0.426 0.833 0.333 CB 0.966 Z: 7 5.793 1.330 0.206 0.810 1.000 1.000 CB 1.125 Z: 8 3.229 1.698 0.182 0.284 0.571 0.286 CB 1.358 Z: 7 2.000 1.498 0.429 0.246 0.500 0.500 CB 1.023 Z: 6 4.830 2.168 -0.128 0.485 1.000 0.400 CB 1.160 6 residues pruned to eliminate duplicates Z: 6 3.673 1.899 0.541 0.287 0.800 0.400 CB 0.892 6 1.665 1.393 0.424 0.249 0.600 0.200 O 0.835 ? 6 1.372 1.288 0.269 0.129 0.600 0.200 CB 0.995 ? Z: 6 5.442 1.745 0.581 0.417 0.800 0.400 CB 1.202 7 1.472 1.235 0.333 0.312 0.667 0.333 CB 0.675 ? Z: 6 10.786 1.908 1.012 0.520 0.800 0.600 N 1.540 Z: 7 2.805 1.366 0.436 0.288 0.667 0.500 N 1.111 Z: 6 8.198 1.981 0.009 0.727 1.000 0.600 CB 1.494 Z: 6 2.975 1.415 0.169 0.319 0.800 0.400 N 1.227 Using tripeptides from previous cycle as seeds Z: 7 6.187 1.776 0.552 0.576 0.667 0.500 CB 1.277 Z: 7 8.615 1.671 0.225 0.783 1.000 0.500 CB 1.340 7 residues pruned to eliminate duplicates Z: 6 12.592 1.986 0.395 0.815 1.000 0.800 CB 1.546 7 residues pruned to eliminate duplicates Z: 7 9.612 1.829 0.487 0.630 0.833 0.333 CB 1.531 7 residues pruned to eliminate duplicates Z: 7 4.450 1.629 0.171 0.354 0.833 0.500 CB 1.339 6 residues pruned to eliminate duplicates Z: 6 4.471 1.644 0.591 0.376 0.600 0.400 CB 1.455 Z: 6 4.712 1.666 0.392 0.396 0.800 0.600 CB 1.267 6 residues pruned to eliminate duplicates Z: 6 5.947 1.507 0.489 0.750 1.000 0.600 CB 0.948 Z: 6 2.556 1.352 0.231 0.323 0.800 0.400 CB 1.043 Z: 8 4.364 1.362 0.585 0.520 0.857 0.571 CB 0.874 6 residues pruned to eliminate duplicates Z: 8 4.241 1.270 0.567 0.791 0.857 0.857 CB 0.728 Z: 6 2.978 1.401 0.603 0.270 0.600 0.400 O 1.283 Z: 6 2.406 1.409 0.334 0.251 0.800 0.200 CB 0.953 6 residues pruned to eliminate duplicates Z: 8 7.072 1.849 0.779 0.351 0.714 0.571 CB 1.337 Z: 7 8.360 1.739 0.561 0.542 1.000 0.833 CB 1.206 7 residues pruned to eliminate duplicates Z: 8 12.289 1.780 0.898 0.614 0.857 0.857 CB 1.440 8 residues pruned to eliminate duplicates Z: 7 3.475 1.391 0.538 0.417 0.667 0.333 O 1.085 Z: 6 2.959 1.795 -0.004 0.185 0.800 0.400 O 1.351 6 residues pruned to eliminate duplicates Z: 6 2.650 1.605 -0.034 0.643 0.600 0.600 CB 1.115 Z: 8 7.371 1.704 0.630 0.685 0.714 0.429 CB 1.185 6 residues pruned to eliminate duplicates Z: 8 8.821 1.579 0.803 0.746 0.857 0.714 O 1.096 8 residues pruned to eliminate duplicates Z: 7 12.112 1.899 0.386 0.777 1.000 0.500 CB 1.470 8 residues pruned to eliminate duplicates Z: 8 6.259 1.656 0.347 0.769 0.857 0.857 CB 0.975 7 residues pruned to eliminate duplicates Z: 7 8.538 1.863 0.542 0.620 0.833 0.667 CB 1.300 7 residues pruned to eliminate duplicates Z: 8 5.376 1.437 0.813 0.656 0.857 0.286 CB 0.787 6 residues pruned to eliminate duplicates Z: 7 5.636 1.440 0.546 0.703 1.000 0.667 CB 0.859 10 residues pruned to eliminate duplicates Z: 6 6.523 1.691 0.512 0.632 0.800 0.400 CB 1.260 6 residues pruned to eliminate duplicates Z: 12 6.142 1.624 0.259 0.367 0.818 0.364 CB 1.277 6 residues pruned to eliminate duplicates Z: 6 3.889 1.413 0.282 0.517 0.800 0.800 CB 1.180 6 residues pruned to eliminate duplicates Z: 9 6.071 1.634 0.470 0.565 0.750 0.750 CB 1.119 9 residues pruned to eliminate duplicates Z: 6 2.034 1.448 0.359 0.450 0.600 0.600 CB 0.810 Z: 8 4.906 1.734 0.551 0.481 0.857 0.286 CB 0.820 Z: 7 11.115 1.766 0.913 0.737 0.833 0.500 CB 1.303 8 residues pruned to eliminate duplicates Z: 8 9.577 1.895 0.957 0.657 0.714 0.571 CB 1.181 16 residues pruned to eliminate duplicates Z: 8 9.201 1.877 0.743 0.723 0.857 0.286 CB 1.014 8 residues pruned to eliminate duplicates Z: 8 4.523 1.661 0.788 0.319 0.571 0.286 N 1.229 8 residues pruned to eliminate duplicates Z: 11 9.735 1.912 0.593 0.305 0.800 0.300 CB 1.569 10 residues pruned to eliminate duplicates Z: 10 10.800 1.879 0.544 0.630 0.889 0.333 CB 1.236 10 residues pruned to eliminate duplicates Z: 10 8.021 1.914 0.306 0.382 0.778 0.333 CB 1.558 10 residues pruned to eliminate duplicates Z: 7 5.506 1.766 0.483 0.382 0.833 0.667 CB 1.168 Z: 6 8.352 1.714 0.536 0.559 1.000 0.600 CB 1.340 5 residues pruned to eliminate duplicates Z: 7 5.242 1.641 0.173 0.459 1.000 0.333 CB 1.160 7 residues pruned to eliminate duplicates 6 1.798 1.356 0.178 0.307 0.600 0.000 O 1.040 ? Z: 6 2.167 1.703 0.718 0.345 0.600 0.200 CB 0.654 Z: 6 4.968 1.470 1.075 0.307 0.800 0.600 O 1.128 5 residues pruned to eliminate duplicates Z: 7 7.168 1.922 0.356 0.621 0.667 0.500 CB 1.502 Z: 7 8.153 2.080 0.125 0.522 0.833 0.333 CB 1.670 7 residues pruned to eliminate duplicates Z: 7 7.901 2.148 0.179 0.394 0.833 0.167 CB 1.709 7 residues pruned to eliminate duplicates Z: 7 3.480 1.632 0.472 0.619 0.667 0.333 O 0.793 7 residues pruned to eliminate duplicates Z: 6 8.189 2.261 0.353 0.435 0.800 0.400 CB 1.601 6 residues pruned to eliminate duplicates Z: 7 12.170 2.042 0.397 0.817 1.000 1.000 CB 1.322 6 residues pruned to eliminate duplicates Z: 7 13.993 2.075 0.375 0.827 1.000 1.000 CB 1.510 20 residues pruned to eliminate duplicates Z: 7 6.528 2.188 0.221 0.573 0.667 0.667 CB 1.395 7 residues pruned to eliminate duplicates Z: 7 11.438 1.765 0.492 0.840 1.000 0.667 CB 1.324 7 residues pruned to eliminate duplicates Z: 7 6.162 1.708 0.628 0.580 0.833 0.333 CB 1.005 7 residues pruned to eliminate duplicates Z: 7 10.254 2.416 -0.079 0.460 1.000 0.667 CB 1.959 Z: 10 7.282 2.093 -0.182 0.661 0.778 0.667 CB 1.570 7 residues pruned to eliminate duplicates Z: 8 9.896 1.840 0.460 0.660 0.857 0.286 O 1.400 Z: 8 9.167 2.244 0.530 0.618 0.571 0.571 CB 1.579 7 residues pruned to eliminate duplicates Z: 8 15.120 2.388 0.356 0.580 0.857 0.714 CB 1.906 8 residues pruned to eliminate duplicates Z: 11 12.756 2.126 0.667 0.538 0.800 0.700 CB 1.371 Z: 7 8.918 2.068 0.169 0.695 0.833 0.833 CB 1.512 7 residues pruned to eliminate duplicates Z: 7 5.210 2.082 0.178 0.528 0.667 0.667 CB 1.266 7 residues pruned to eliminate duplicates Z: 7 7.227 2.029 0.315 0.341 0.833 0.333 CB 1.578 7 residues pruned to eliminate duplicates Z: 6 4.636 2.240 0.396 0.399 0.400 0.400 O 1.844 6 residues pruned to eliminate duplicates Z: 6 4.882 2.152 0.402 0.204 0.600 0.600 CB 1.713 6 residues pruned to eliminate duplicates Z: 7 6.208 2.223 0.332 0.316 0.667 0.333 CB 1.575 7 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 6 E: 7 F: 6 G: 7 H: 6 I: 6 J: 8 K: 8 L: 13 M: 10 N: 8 O: 7 P: 7 Q: 7 R: 21 S: 7 CC for partial structure against native data = 6.89 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.534, Connect. = 0.645 for dens.mod. cycle 1 = 0.302, Contrast = 0.640, Connect. = 0.653 for dens.mod. cycle 2 = 0.303, Contrast = 0.666, Connect. = 0.687 for dens.mod. cycle 3 = 0.302, Contrast = 0.651, Connect. = 0.697 for dens.mod. cycle 4 = 0.302, Contrast = 0.644, Connect. = 0.704 for dens.mod. cycle 5 = 0.302, Contrast = 0.637, Connect. = 0.709 for dens.mod. cycle 6 = 0.302, Contrast = 0.632, Connect. = 0.714 for dens.mod. cycle 7 = 0.302, Contrast = 0.628, Connect. = 0.717 for dens.mod. cycle 8 = 0.302, Contrast = 0.625, Connect. = 0.721 for dens.mod. cycle 9 = 0.302, Contrast = 0.623, Connect. = 0.723 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 0.658 0.632 0.644 0.637 0.633 0.589 0.538 0.505 0.452 0.420 0.799 0.776 0.788 0.778 0.774 0.738 0.671 0.632 0.568 0.515 N 2368 2367 2367 2389 2318 2453 2350 2405 2269 2330 Estimated mean FOM = 0.572 Pseudo-free CC = 59.90 % Best trace (cycle 1 with CC 16.18%) was saved as ./1vrb-3.2-parrot-mrncs/1vrb-3.2-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 24.4 - FFTs and peak-searches 56.8 - Sphere of influence 1.7 - Rest of density modification 0.0 - Alpha-helix search 2640.8 - Tripeptide search 7472.0 - Chain tracing 0.0 - NCS analysis 66.1 - B-value refinement for trace 1.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:01:30 Total time: 10263.15 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 172.26 Used memory is bytes: 12946216