null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:29:05 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: ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.ins Phases from ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.phi Native data from ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.hkl Listing output to ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.lst Phases output to ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 2 2 2 Allowed origin shift code: 15 19666 Reflections read from file ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.phi 19666 Reflections read from file ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.hkl 19666 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000262h^2 +0.000072k^2 +0.000217l^2 +0.000000kl +0.000000hl +0.000000hk 47 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 33 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|> = 0.673 = 0.259, Contrast = 0.057, Connect. = 0.394 for dens.mod. cycle 1 = 0.271, Contrast = 0.216, Connect. = 0.505 for dens.mod. cycle 2 = 0.281, Contrast = 0.345, Connect. = 0.579 for dens.mod. cycle 3 = 0.295, Contrast = 0.441, Connect. = 0.622 for dens.mod. cycle 4 = 0.300, Contrast = 0.511, Connect. = 0.646 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1530 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 389 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.513 1.554 0.561 0.618 1.000 0.600 N 1.074 B: 7 4.719 1.686 0.211 0.304 0.833 0.333 CB 1.408 C: 6 3.425 1.688 1.096 0.470 0.800 0.600 CB 0.558 D: 7 2.319 1.495 0.156 0.232 0.667 0.333 O 1.122 E: 6 2.908 1.634 0.143 0.315 0.800 0.600 CB 1.068 F: 14 10.456 1.669 0.230 0.777 1.000 0.692 O 1.107 6 1.314 1.197 -0.049 0.414 0.800 0.600 O 0.706 ? G: 6 3.185 1.615 0.124 0.277 1.000 0.600 O 1.009 H: 6 4.020 1.530 -0.228 0.708 1.000 0.800 CB 1.260 I: 14 12.882 1.615 0.552 0.801 0.923 0.769 CB 1.187 J: 7 4.133 1.554 0.480 0.407 0.667 0.667 CB 1.213 K: 8 3.676 1.584 0.542 0.331 0.571 0.429 N 1.198 L: 7 3.669 1.289 0.098 0.728 1.000 0.667 N 0.862 M: 8 3.010 1.594 0.305 0.204 0.714 0.429 CB 1.088 N: 6 3.034 1.317 0.718 0.334 1.000 0.800 CB 0.719 O: 13 8.273 1.589 0.322 0.747 0.833 0.583 O 1.094 13 residues pruned to eliminate duplicates P: 6 4.566 1.649 0.584 0.449 0.600 0.600 O 1.373 Q: 11 12.118 1.737 0.323 0.857 1.000 0.800 O 1.229 11 residues pruned to eliminate duplicates R: 15 5.253 1.550 0.492 0.315 0.643 0.571 O 1.159 S: 8 4.631 1.904 -0.170 0.369 1.000 0.571 CB 1.274 T: 8 10.638 1.549 0.736 0.813 1.000 0.857 O 1.139 U: 6 4.116 1.497 0.741 0.489 0.800 0.600 CB 0.892 V: 10 4.403 1.524 0.510 0.260 0.778 0.778 N 1.078 W: 13 19.724 1.710 0.653 0.883 1.000 0.833 O 1.455 14 residues pruned to eliminate duplicates X: 13 5.053 1.722 0.280 0.305 0.583 0.333 CB 1.410 Y: 7 2.095 1.467 0.731 0.248 0.500 0.333 CB 0.900 7 1.994 1.664 0.275 0.249 0.500 0.333 CB 1.025 ? Z: 7 5.333 1.413 0.632 0.484 1.000 0.333 N 0.959 Z: 14 15.181 1.622 0.468 0.853 1.000 0.769 O 1.307 14 residues pruned to eliminate duplicates Z: 6 3.549 1.704 0.311 0.437 0.600 0.400 CB 1.264 Z: 12 5.407 1.650 0.100 0.438 0.727 0.364 O 1.317 Z: 9 3.438 1.448 0.326 0.207 0.750 0.500 N 1.195 Z: 10 6.360 1.768 0.039 0.428 1.000 0.556 CB 1.244 6 residues pruned to eliminate duplicates Z: 7 3.227 1.561 0.152 0.200 0.833 0.167 O 1.256 Z: 9 2.677 1.385 0.645 0.217 0.625 0.375 CB 0.927 Z: 14 5.466 1.565 0.192 0.351 0.769 0.385 N 1.241 Z: 6 4.147 1.853 0.212 0.494 0.800 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 6 5.609 1.624 0.666 0.673 0.800 0.600 CB 0.988 Z: 6 5.805 1.503 0.567 0.676 0.800 0.800 O 1.171 Z: 11 6.456 1.434 0.413 0.518 0.900 0.600 N 1.101 Z: 7 4.022 1.598 0.204 0.462 0.667 0.333 N 1.332 Z: 7 5.403 1.601 0.660 0.275 0.833 0.500 O 1.285 Z: 10 9.544 1.607 0.693 0.675 0.778 0.444 O 1.280 10 residues pruned to eliminate duplicates Z: 6 3.528 1.541 1.221 0.598 0.600 0.600 CB 0.700 Z: 6 2.541 1.641 0.055 0.471 0.600 0.400 CB 1.126 Z: 8 2.718 1.409 0.071 0.214 0.857 0.571 N 1.112 Z: 6 4.145 1.251 0.330 0.670 1.000 0.800 CA 0.953 Z: 10 6.812 1.567 0.302 0.421 1.000 0.667 O 1.208 Z: 10 2.363 1.497 -0.040 0.276 0.778 0.556 CB 0.909 Z: 15 4.160 1.580 0.254 0.326 0.643 0.357 CB 1.057 Z: 10 3.326 1.477 0.170 0.303 0.778 0.444 N 1.028 Z: 8 4.096 1.375 0.298 0.468 0.857 0.571 O 1.045 Z: 6 2.449 1.428 0.289 0.345 0.600 0.600 N 1.174 Z: 8 2.074 1.307 1.110 0.071 0.571 0.286 CB 0.871 Z: 7 2.884 1.613 0.292 0.188 0.833 0.167 CB 0.985 Z: 8 2.781 1.273 1.020 0.240 0.714 0.286 N 0.773 Z: 9 2.758 1.656 0.240 0.310 0.625 0.500 CB 0.938 Z: 8 11.154 1.734 0.873 0.851 0.714 0.714 O 1.346 8 residues pruned to eliminate duplicates 10 1.386 1.464 0.126 0.180 0.444 0.222 CB 0.927 ? Z: 7 3.512 1.342 0.785 0.350 0.667 0.333 CB 1.056 Z: 6 4.310 1.511 0.694 0.285 0.800 0.600 O 1.200 Z: 8 4.941 1.725 0.647 0.420 0.857 0.714 CB 0.833 Z: 6 7.734 1.436 0.689 0.716 1.000 0.600 N 1.172 6 residues pruned to eliminate duplicates Z: 9 7.200 1.434 0.831 0.715 0.750 0.750 O 1.064 6 residues pruned to eliminate duplicates Z: 6 2.267 1.684 -0.116 0.181 0.800 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 8 5.135 1.588 0.686 0.413 0.714 0.571 N 1.112 6 residues pruned to eliminate duplicates Z: 7 4.533 1.290 0.609 0.840 0.833 0.833 CB 0.798 7 residues pruned to eliminate duplicates Z: 7 4.399 1.509 0.468 0.438 0.667 0.500 CB 1.297 Z: 8 4.883 1.296 0.607 0.656 1.000 0.429 CB 0.766 Z: 14 3.575 1.373 0.468 0.266 0.769 0.615 CB 0.835 Z: 10 5.258 1.459 0.676 0.445 0.667 0.444 CB 1.137 Z: 9 6.917 1.556 0.777 0.512 0.750 0.500 N 1.165 Z: 13 5.450 1.547 0.316 0.236 0.917 0.583 CB 1.146 9 residues pruned to eliminate duplicates Z: 13 4.588 1.519 0.295 0.467 0.667 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 17 6.046 1.580 0.318 0.304 0.688 0.375 CB 1.313 Z: 7 2.862 1.527 0.642 0.458 0.667 0.500 CB 0.730 Z: 6 4.040 1.485 0.859 0.663 0.800 0.600 CB 0.704 Z: 8 5.589 1.516 0.249 0.701 0.857 0.714 CB 1.084 7 residues pruned to eliminate duplicates Z: 7 4.818 1.378 0.993 0.560 0.833 0.667 CB 0.811 6 residues pruned to eliminate duplicates Z: 10 5.153 1.546 0.896 0.320 0.667 0.444 N 1.073 Z: 7 4.981 1.130 0.754 0.700 0.833 0.667 O 1.026 Z: 7 6.616 1.508 0.603 0.478 1.000 0.500 CB 1.143 9 1.895 1.253 0.183 0.260 0.875 0.500 CB 0.680 ? Z: 6 4.024 1.616 0.643 0.438 0.800 0.600 CB 0.904 Z: 10 4.301 1.565 0.436 0.276 0.667 0.333 O 1.234 Z: 8 4.419 1.700 0.404 0.338 0.857 0.429 N 0.974 Z: 10 5.536 1.418 0.805 0.440 0.667 0.444 N 1.150 Z: 6 7.935 1.658 0.696 0.725 1.000 0.800 CB 1.031 7 1.971 1.577 0.496 0.148 0.833 0.333 CB 0.632 ? Z: 6 7.550 1.540 0.990 0.555 1.000 0.600 CB 1.044 Z: 6 4.902 1.551 0.473 0.648 0.800 0.800 CB 1.045 Z: 12 8.897 1.594 0.433 0.518 0.909 0.545 N 1.270 Z: 16 4.552 1.535 0.758 0.209 0.600 0.333 CB 1.024 Z: 6 3.122 1.614 -0.060 0.448 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 8 3.133 1.363 0.431 0.358 0.714 0.571 N 0.990 Z: 7 2.403 1.445 0.264 0.264 0.667 0.500 N 1.055 Z: 6 2.728 1.073 0.556 0.788 1.000 0.800 O 0.568 Z: 6 3.228 1.547 0.037 0.333 0.800 0.600 C 1.350 Z: 11 5.215 1.546 0.438 0.319 0.900 0.300 CB 1.007 Z: 6 7.528 1.685 0.956 0.423 0.800 0.600 CB 1.383 Z: 7 4.313 1.355 0.580 0.500 0.833 0.500 CB 0.987 14 residues pruned to eliminate duplicates Z: 12 4.177 1.633 0.141 0.321 0.636 0.364 O 1.293 12 residues pruned to eliminate duplicates 195 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 13 D: 8 E: 13 F: 8 G: 14 H: 12 I: 6 J: 8 K: 6 L: 7 M: 9 N: 7 O: 9 P: 6 Q: 6 R: 8 S: 6 T: 7 U: 18 V: 10 CC for partial structure against native data = 14.77 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.581 for dens.mod. cycle 1 = 0.300, Contrast = 0.656, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.732, Connect. = 0.666 for dens.mod. cycle 3 = 0.300, Contrast = 0.746, Connect. = 0.678 for dens.mod. cycle 4 = 0.300, Contrast = 0.756, Connect. = 0.685 for dens.mod. cycle 5 = 0.300, Contrast = 0.759, Connect. = 0.690 for dens.mod. cycle 6 = 0.300, Contrast = 0.762, Connect. = 0.694 for dens.mod. cycle 7 = 0.300, Contrast = 0.762, Connect. = 0.697 for dens.mod. cycle 8 = 0.300, Contrast = 0.762, Connect. = 0.699 for dens.mod. cycle 9 = 0.300, Contrast = 0.760, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1596 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 341 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.704 2.137 0.232 0.384 0.800 0.400 CB 1.851 B: 11 5.988 1.688 0.360 0.720 0.800 0.700 CB 0.845 C: 6 7.963 1.760 0.483 0.614 0.800 0.600 O 1.530 6 1.751 1.271 0.280 0.299 0.800 0.800 CB 0.753 ? D: 12 15.670 1.820 0.810 0.757 0.909 0.636 CB 1.256 E: 6 5.120 1.825 0.306 0.720 0.800 0.800 CB 0.984 F: 6 5.075 2.160 0.163 0.695 0.800 0.600 CB 0.945 G: 13 12.742 1.799 0.499 0.698 0.833 0.333 O 1.366 H: 6 6.071 2.287 0.254 0.732 1.000 1.000 CB 0.769 I: 15 9.358 2.045 0.370 0.542 0.571 0.429 N 1.500 J: 12 4.769 1.954 0.101 0.337 0.545 0.455 CB 1.464 9 residues pruned to eliminate duplicates K: 10 6.419 1.896 0.723 0.384 0.556 0.333 CB 1.334 L: 10 17.033 1.843 0.672 0.750 1.000 0.556 CB 1.475 9 residues pruned to eliminate duplicates M: 12 4.007 1.656 0.325 0.196 0.636 0.273 N 1.243 N: 13 11.971 1.786 0.929 0.440 0.750 0.333 CB 1.422 15 residues pruned to eliminate duplicates O: 6 7.415 1.368 0.583 0.783 1.000 1.000 CB 1.193 6 1.568 1.433 0.317 0.298 0.400 0.400 C 1.164 ? P: 7 5.671 1.344 0.507 0.764 1.000 1.000 CB 0.904 6 residues pruned to eliminate duplicates Q: 8 13.555 1.991 0.755 0.731 0.857 0.286 CB 1.389 8 residues pruned to eliminate duplicates R: 9 3.619 1.798 0.056 0.292 0.750 0.500 CB 1.135 5 residues pruned to eliminate duplicates S: 8 3.347 1.830 0.361 0.211 0.714 0.429 CB 1.000 T: 7 2.564 1.485 0.088 0.339 0.667 0.333 CB 1.159 U: 8 4.574 1.516 0.237 0.416 0.857 0.429 O 1.173 V: 6 2.975 1.522 0.192 0.483 0.600 0.600 N 1.243 W: 12 3.804 1.949 0.284 0.161 0.545 0.182 CB 1.271 X: 11 6.800 1.303 0.393 0.830 1.000 0.800 O 0.890 Y: 6 10.169 1.854 0.514 0.644 1.000 0.800 O 1.415 4 residues pruned to eliminate duplicates Z: 7 2.845 1.635 -0.010 0.214 0.833 0.500 N 1.206 Z: 9 3.585 1.647 0.116 0.407 1.000 0.500 CB 0.760 Z: 9 3.609 1.779 0.053 0.346 0.625 0.625 O 1.289 Z: 9 17.667 2.152 0.651 0.843 0.875 0.750 O 1.496 10 residues pruned to eliminate duplicates Z: 9 20.302 2.039 0.823 0.825 1.000 0.750 O 1.457 Z: 6 10.421 1.863 0.923 0.784 0.800 0.800 CB 1.267 Z: 11 5.479 1.432 0.520 0.618 0.800 0.600 CB 0.890 Z: 18 6.543 1.823 0.341 0.391 0.706 0.353 N 1.032 37 residues pruned to eliminate duplicates Z: 6 5.230 1.772 0.459 0.295 0.800 0.200 CA 1.422 Z: 9 5.808 1.805 0.310 0.307 0.750 0.250 O 1.435 Z: 7 7.591 1.850 0.403 0.654 0.833 0.667 CB 1.242 Z: 8 7.172 1.680 0.488 0.713 0.857 0.571 CB 1.043 9 residues pruned to eliminate duplicates Z: 7 3.780 1.489 0.411 0.364 0.833 0.333 CB 1.021 Z: 6 2.605 1.617 0.022 0.287 0.800 0.600 CB 1.120 Z: 9 3.089 1.945 0.126 0.463 0.875 0.750 CB 0.591 Z: 9 4.001 1.883 0.030 0.179 0.875 0.375 CB 1.228 Z: 10 5.300 1.845 0.526 0.408 0.667 0.222 N 1.037 Z: 11 7.854 1.996 0.516 0.382 0.800 0.500 N 1.164 11 residues pruned to eliminate duplicates Z: 6 4.700 1.897 0.844 0.372 0.600 0.200 N 1.149 Z: 7 3.571 1.307 0.471 0.432 0.667 0.500 N 1.221 Z: 9 6.330 1.745 0.197 0.605 1.000 0.500 CB 0.970 7 residues pruned to eliminate duplicates Z: 6 4.705 1.502 0.487 0.481 0.800 0.400 N 1.201 Z: 6 2.968 1.863 -0.137 0.384 0.800 0.200 CB 1.167 Z: 12 14.900 2.135 0.552 0.512 0.818 0.636 CB 1.637 10 residues pruned to eliminate duplicates 6 1.904 1.389 -0.015 0.299 1.000 0.600 CB 0.778 ? Z: 11 7.200 1.780 0.302 0.391 0.900 0.400 CB 1.225 9 residues pruned to eliminate duplicates Z: 12 4.896 1.632 0.387 0.300 0.636 0.455 CB 1.281 6 residues pruned to eliminate duplicates Z: 11 9.104 1.873 0.627 0.432 0.800 0.500 N 1.267 11 residues pruned to eliminate duplicates Z: 10 2.002 1.584 0.164 0.205 0.444 0.222 O 1.156 Z: 6 5.389 1.704 0.290 0.492 0.800 0.400 CB 1.382 Z: 9 9.548 1.551 0.744 0.806 0.875 0.750 CB 1.092 Z: 11 3.785 1.720 0.176 0.286 0.700 0.300 CB 1.076 7 1.259 1.399 -0.140 0.083 0.667 0.333 CB 1.098 ? Z: 10 3.972 1.436 0.891 0.367 0.667 0.556 CB 0.843 Z: 11 5.459 1.613 0.177 0.326 0.900 0.500 CB 1.222 Z: 9 5.855 1.235 0.638 0.790 0.875 0.625 N 0.906 Z: 11 10.263 1.929 0.598 0.628 0.700 0.600 N 1.334 21 residues pruned to eliminate duplicates Z: 7 2.286 1.301 0.079 0.401 0.833 0.667 CB 0.885 Z: 6 9.541 1.659 0.691 0.724 1.000 1.000 N 1.243 Z: 6 3.744 1.531 0.274 0.482 0.800 0.600 CB 1.093 Z: 9 11.723 1.439 0.708 0.826 1.000 1.000 N 1.272 Z: 6 3.025 1.466 0.430 0.785 1.000 0.600 CB 0.502 6 residues pruned to eliminate duplicates Z: 6 7.670 1.588 0.925 0.471 1.000 1.000 O 1.157 Z: 6 6.222 1.565 0.825 0.428 1.000 0.600 CB 1.050 Z: 11 4.417 1.756 0.242 0.376 0.600 0.300 CB 1.219 9 residues pruned to eliminate duplicates Z: 7 3.905 1.118 0.369 0.730 1.000 0.667 CA 0.848 Z: 6 4.072 1.543 0.638 0.408 0.600 0.400 N 1.322 7 1.464 1.280 0.553 0.400 0.667 0.500 CB 0.501 ? Z: 8 2.319 1.606 1.090 0.292 0.571 0.286 CB 0.577 Z: 7 2.513 1.463 0.448 0.237 0.667 0.500 N 0.985 Z: 8 5.733 1.665 0.743 0.497 0.571 0.429 O 1.310 8 1.879 1.275 0.773 0.199 0.429 0.286 C 1.049 ? Z: 6 6.300 1.492 0.570 0.739 1.000 0.600 CB 0.971 6 1.606 1.498 0.146 0.238 0.600 0.600 O 0.945 ? Z: 6 3.392 1.154 1.065 0.450 0.800 0.400 N 0.837 Z: 11 5.680 1.459 0.736 0.621 0.700 0.400 CB 0.903 Using tripeptides from previous cycle as seeds Z: 6 4.369 1.389 0.146 0.734 1.000 0.200 N 0.995 6 residues pruned to eliminate duplicates Z: 9 6.317 1.412 0.437 0.609 0.875 0.375 N 1.134 9 residues pruned to eliminate duplicates Z: 8 3.502 1.362 0.469 0.268 0.857 0.571 O 1.004 8 residues pruned to eliminate duplicates Z: 9 9.131 2.133 0.791 0.323 0.625 0.500 CB 1.643 9 residues pruned to eliminate duplicates Z: 13 7.780 1.942 0.644 0.257 0.667 0.333 CB 1.394 Z: 11 19.984 1.926 1.104 0.854 0.900 0.500 CB 1.280 26 residues pruned to eliminate duplicates Z: 11 24.109 1.916 1.083 0.769 1.000 0.700 CB 1.506 20 residues pruned to eliminate duplicates Z: 11 9.701 2.037 0.805 0.314 0.600 0.300 CB 1.708 11 residues pruned to eliminate duplicates Z: 13 13.112 2.004 0.439 0.420 0.833 0.500 CB 1.713 15 residues pruned to eliminate duplicates Z: 9 26.004 2.075 0.878 0.874 1.000 0.875 CB 1.717 9 residues pruned to eliminate duplicates Z: 13 7.222 1.883 0.427 0.327 0.667 0.333 N 1.408 Z: 6 11.021 1.912 0.735 0.783 0.800 0.600 CB 1.448 Z: 7 6.387 1.872 0.103 0.794 0.833 0.500 O 1.171 7 residues pruned to eliminate duplicates Z: 7 5.745 1.927 0.303 0.515 0.667 0.500 CB 1.380 7 residues pruned to eliminate duplicates Z: 11 8.530 1.575 0.463 0.645 0.900 0.400 O 1.136 18 residues pruned to eliminate duplicates Z: 8 7.275 1.750 0.597 0.779 0.857 0.857 CB 0.898 Z: 8 8.221 1.794 0.390 0.805 1.000 0.714 CB 0.955 15 residues pruned to eliminate duplicates Z: 7 17.942 2.162 0.519 0.895 1.000 0.833 O 1.598 4 residues pruned to eliminate duplicates Z: 13 18.832 2.045 0.658 0.819 0.917 0.833 CB 1.326 14 residues pruned to eliminate duplicates Z: 10 13.597 2.083 0.146 0.860 0.889 0.889 CB 1.571 9 residues pruned to eliminate duplicates Z: 10 12.442 2.075 0.342 0.864 0.778 0.778 CB 1.404 10 residues pruned to eliminate duplicates Z: 8 10.209 1.965 0.471 0.758 0.857 0.571 N 1.237 8 residues pruned to eliminate duplicates Z: 12 11.953 2.112 0.360 0.654 0.818 0.636 CB 1.329 12 residues pruned to eliminate duplicates Z: 7 5.437 1.829 0.219 0.643 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 10 6.935 2.019 0.639 0.510 0.889 0.667 CB 0.778 11 residues pruned to eliminate duplicates Z: 15 22.503 1.878 0.794 0.867 1.000 0.643 CB 1.306 13 residues pruned to eliminate duplicates Z: 8 15.007 1.868 0.814 0.864 1.000 0.857 CB 1.226 8 residues pruned to eliminate duplicates Z: 21 4.876 1.796 0.418 0.171 0.550 0.250 CB 1.161 21 residues pruned to eliminate duplicates Z: 8 4.482 1.811 0.629 0.210 0.571 0.143 N 1.415 Z: 6 4.158 1.568 1.098 0.248 0.600 0.200 O 1.260 5 residues pruned to eliminate duplicates Z: 6 2.546 1.879 0.079 0.206 0.600 0.000 O 1.325 6 residues pruned to eliminate duplicates Z: 17 12.978 1.906 0.450 0.380 0.812 0.438 O 1.643 14 residues pruned to eliminate duplicates Z: 13 20.124 1.923 0.574 0.804 1.000 0.583 CB 1.471 16 residues pruned to eliminate duplicates Z: 11 13.894 1.906 0.582 0.747 0.800 0.500 O 1.460 11 residues pruned to eliminate duplicates Z: 12 8.503 1.800 0.430 0.457 0.727 0.364 N 1.431 12 residues pruned to eliminate duplicates Z: 13 12.868 2.019 0.435 0.667 0.750 0.417 N 1.465 13 residues pruned to eliminate duplicates Z: 12 9.536 2.031 0.211 0.619 0.636 0.364 CB 1.641 12 residues pruned to eliminate duplicates Z: 13 13.594 1.945 0.509 0.665 0.833 0.500 N 1.376 13 residues pruned to eliminate duplicates Z: 16 14.635 1.871 0.684 0.533 0.933 0.400 CB 1.244 16 residues pruned to eliminate duplicates Z: 14 14.882 1.952 0.892 0.555 0.769 0.385 CB 1.377 14 residues pruned to eliminate duplicates Z: 20 10.167 1.741 0.261 0.471 0.842 0.421 CB 1.300 19 residues pruned to eliminate duplicates Z: 15 23.156 1.951 0.750 0.801 0.929 0.786 CB 1.501 15 residues pruned to eliminate duplicates Z: 14 9.243 1.889 0.407 0.701 0.615 0.308 CB 1.305 14 residues pruned to eliminate duplicates Z: 8 3.641 1.753 0.066 0.206 0.857 0.571 O 1.217 Z: 6 3.556 1.678 0.060 0.436 0.800 0.600 O 1.194 Z: 6 4.084 1.715 0.853 0.162 0.800 0.400 CB 1.086 Z: 8 5.652 1.455 0.629 0.557 0.857 0.714 N 0.995 5 residues pruned to eliminate duplicates Z: 9 2.378 1.239 0.132 0.277 0.875 0.250 CB 0.881 7 residues pruned to eliminate duplicates 7 1.995 1.245 0.332 0.613 0.667 0.667 CB 0.662 ? Z: 6 3.554 1.770 -0.035 0.526 0.600 0.200 O 1.512 188 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 6 D: 9 E: 7 F: 6 G: 9 H: 12 I: 7 J: 6 K: 6 L: 9 M: 12 N: 15 O: 28 P: 15 Q: 10 R: 12 CC for partial structure against native data = 13.80 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.751, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.758, Connect. = 0.678 for dens.mod. cycle 4 = 0.300, Contrast = 0.762, Connect. = 0.686 for dens.mod. cycle 5 = 0.300, Contrast = 0.763, Connect. = 0.692 for dens.mod. cycle 6 = 0.300, Contrast = 0.764, Connect. = 0.696 for dens.mod. cycle 7 = 0.300, Contrast = 0.761, Connect. = 0.700 for dens.mod. cycle 8 = 0.300, Contrast = 0.760, Connect. = 0.701 for dens.mod. cycle 9 = 0.300, Contrast = 0.757, Connect. = 0.703 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1580 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 315 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.446 1.979 0.619 0.692 0.875 0.625 CB 0.894 B: 8 10.429 2.162 0.888 0.580 0.714 0.571 CB 1.252 C: 6 8.353 1.843 0.941 0.775 0.800 0.600 CB 1.024 D: 9 12.611 1.964 0.225 0.855 1.000 0.875 CB 1.368 E: 10 11.295 2.094 0.370 0.831 1.000 0.778 O 0.986 9 residues pruned to eliminate duplicates F: 14 16.431 2.009 0.704 0.764 0.769 0.462 O 1.369 G: 6 9.288 1.965 0.261 0.849 1.000 0.800 O 1.243 H: 11 6.092 1.873 0.303 0.175 0.800 0.400 N 1.462 I: 6 5.979 1.962 0.362 0.454 0.800 0.800 CB 1.311 J: 12 5.643 1.711 0.550 0.313 0.545 0.364 CB 1.446 K: 6 3.264 1.590 -0.207 0.656 1.000 0.600 N 1.002 L: 6 3.933 1.683 -0.233 0.681 1.000 0.600 CB 1.154 M: 6 3.491 1.603 0.535 0.392 0.800 0.600 CB 0.889 N: 11 7.951 1.951 0.343 0.415 0.700 0.300 N 1.498 11 residues pruned to eliminate duplicates O: 10 13.464 1.868 0.497 0.905 1.000 1.000 CB 1.141 P: 6 2.164 1.712 0.363 0.525 0.800 0.200 CB 0.506 Q: 11 11.202 1.863 0.613 0.761 0.900 0.700 CB 1.038 30 residues pruned to eliminate duplicates R: 8 3.669 1.626 0.255 0.472 0.571 0.286 CB 1.223 S: 6 8.172 2.012 0.277 0.610 0.800 0.800 CB 1.602 T: 7 4.624 1.857 0.376 0.451 0.500 0.500 C 1.554 U: 11 5.105 1.962 0.429 0.204 0.500 0.300 O 1.635 V: 14 16.543 1.919 0.556 0.847 0.923 0.846 CB 1.237 10 residues pruned to eliminate duplicates W: 6 4.187 1.619 0.194 0.792 0.800 0.600 O 0.937 X: 6 2.381 1.559 0.709 0.357 0.800 0.400 CB 0.583 5 residues pruned to eliminate duplicates Y: 9 4.033 1.717 0.370 0.296 0.750 0.500 CB 1.015 Z: 12 10.145 1.864 0.471 0.378 0.818 0.545 N 1.553 12 residues pruned to eliminate duplicates Z: 7 2.119 1.719 0.410 0.260 0.500 0.500 CB 0.939 Z: 7 5.915 1.650 0.569 0.625 0.667 0.500 N 1.243 7 residues pruned to eliminate duplicates Z: 11 13.828 1.838 0.518 0.826 1.000 0.800 CB 1.181 Z: 8 10.305 1.975 0.319 0.817 1.000 0.571 CB 1.136 8 residues pruned to eliminate duplicates Z: 7 4.918 1.818 0.141 0.699 0.833 0.833 CB 0.969 Z: 6 2.609 1.889 -0.053 0.378 0.600 0.600 N 1.238 Z: 15 5.124 1.588 0.405 0.275 0.643 0.286 CB 1.231 Z: 8 12.198 1.890 1.082 0.673 0.714 0.286 N 1.398 Z: 8 3.127 1.680 0.107 0.248 0.714 0.571 CB 1.190 6 1.199 1.427 0.300 0.295 0.800 0.400 CB 0.455 ? Z: 9 13.239 1.836 0.885 0.902 1.000 0.750 CB 0.964 6 residues pruned to eliminate duplicates Z: 8 6.431 1.430 0.694 0.740 0.857 0.571 CB 0.944 Z: 8 4.214 1.814 0.225 0.331 0.714 0.429 CB 1.207 7 residues pruned to eliminate duplicates Z: 6 4.208 1.791 0.154 0.192 1.000 0.600 O 1.315 Z: 9 8.453 1.732 0.409 0.492 0.875 0.500 N 1.412 Z: 8 3.265 1.675 1.005 0.775 0.857 0.857 CB 0.336 Z: 11 6.952 1.474 0.775 0.749 0.900 0.800 CB 0.747 Z: 6 3.260 1.569 0.237 0.291 0.800 0.400 CB 1.187 Z: 7 4.924 1.890 0.179 0.569 0.667 0.667 CB 1.266 6 0.835 1.662 0.442 0.333 0.400 0.400 CB 0.468 ? Z: 6 3.944 1.727 0.271 0.603 0.800 0.800 CB 0.911 Z: 6 3.060 1.699 0.515 0.273 0.600 0.400 O 1.147 Z: 6 3.889 1.868 -0.175 0.787 0.800 0.600 O 1.097 Z: 14 4.648 1.661 0.339 0.260 0.692 0.462 CB 1.102 Z: 6 8.995 1.900 0.981 0.468 1.000 0.800 CB 1.104 Z: 8 8.473 1.654 0.624 0.706 0.857 0.714 N 1.154 Z: 9 5.903 1.420 0.538 0.852 1.000 0.625 CB 0.707 8 residues pruned to eliminate duplicates Z: 7 2.362 1.532 0.440 0.222 0.667 0.333 CB 0.908 Z: 10 5.684 1.591 0.369 0.392 0.778 0.444 CB 1.253 10 residues pruned to eliminate duplicates Z: 8 5.901 1.778 0.241 0.668 0.714 0.714 CB 1.212 8 residues pruned to eliminate duplicates Z: 13 7.759 1.944 0.143 0.289 0.833 0.333 N 1.533 Z: 8 3.110 1.388 0.207 0.500 0.714 0.714 CB 0.983 Z: 7 3.762 1.421 0.282 0.781 0.667 0.667 CB 0.987 Z: 16 18.766 1.866 0.867 0.719 0.800 0.600 CB 1.426 16 residues pruned to eliminate duplicates Z: 7 12.031 1.837 0.736 0.631 1.000 0.667 CB 1.362 7 residues pruned to eliminate duplicates Z: 10 7.065 1.496 0.346 0.572 0.889 0.778 CB 1.228 Z: 8 6.986 1.656 0.245 0.836 1.000 0.714 CB 0.959 Z: 6 3.910 1.800 0.289 0.430 0.800 0.600 CB 1.013 Z: 7 8.239 1.588 0.485 0.762 0.833 0.833 O 1.356 7 residues pruned to eliminate duplicates Z: 7 2.963 1.254 0.885 0.588 0.667 0.500 CB 0.705 Z: 7 2.553 1.377 0.623 0.157 0.667 0.333 N 1.065 Z: 7 3.863 2.006 0.018 0.493 0.833 0.667 CB 0.934 Z: 11 3.148 1.388 0.784 0.268 0.700 0.300 N 0.748 Z: 7 3.699 1.432 0.500 0.405 0.667 0.500 CB 1.165 Z: 10 5.205 1.441 0.462 0.389 0.889 0.333 O 1.043 Z: 8 2.422 1.425 0.278 0.230 0.714 0.286 O 0.964 Z: 9 6.803 1.982 0.353 0.802 0.875 0.750 CB 0.788 Z: 6 6.367 1.630 0.296 0.565 1.000 0.400 N 1.265 Z: 10 5.926 1.650 0.845 0.256 0.778 0.444 N 1.103 9 residues pruned to eliminate duplicates Z: 6 4.099 1.479 0.599 0.298 0.800 0.400 N 1.215 Z: 7 2.630 1.369 0.649 0.394 0.667 0.500 CB 0.798 Z: 10 4.485 1.449 0.693 0.311 0.778 0.222 N 0.967 Z: 11 5.198 1.450 0.308 0.443 0.800 0.500 C 1.148 Z: 9 2.006 1.652 0.244 0.260 0.625 0.250 CB 0.727 Z: 11 6.404 1.791 0.170 0.483 0.700 0.600 CB 1.404 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.545 1.887 0.141 0.262 0.714 0.143 CB 1.142 7 residues pruned to eliminate duplicates Z: 6 2.534 1.972 0.104 0.288 0.800 0.400 CB 0.826 6 residues pruned to eliminate duplicates Z: 8 3.523 2.000 -0.119 0.299 0.857 0.571 CB 1.103 7 residues pruned to eliminate duplicates Z: 6 4.146 1.442 0.411 0.474 0.800 0.600 O 1.170 10 residues pruned to eliminate duplicates Z: 7 7.677 1.474 0.898 0.685 0.833 0.333 CB 1.135 7 residues pruned to eliminate duplicates Z: 11 9.265 1.780 0.275 0.557 0.900 0.800 O 1.357 11 residues pruned to eliminate duplicates Z: 12 15.283 1.830 0.791 0.775 0.909 0.727 CB 1.213 18 residues pruned to eliminate duplicates Z: 11 9.668 1.850 0.666 0.795 0.800 0.700 CB 0.957 11 residues pruned to eliminate duplicates Z: 11 11.565 1.847 1.004 0.564 0.900 0.300 CB 1.032 8 residues pruned to eliminate duplicates Z: 8 13.084 2.107 0.927 0.670 0.857 0.286 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 23.009 1.964 1.031 0.845 1.000 0.900 CB 1.356 11 residues pruned to eliminate duplicates Z: 6 4.488 1.588 0.091 0.498 1.000 0.600 CB 1.160 Z: 11 10.261 1.509 0.468 0.811 1.000 0.700 CB 1.117 7 residues pruned to eliminate duplicates Z: 10 9.448 1.534 0.544 0.622 0.889 0.444 CB 1.333 10 residues pruned to eliminate duplicates Z: 8 6.459 1.503 0.824 0.554 0.714 0.571 CB 1.184 8 residues pruned to eliminate duplicates Z: 10 8.916 1.501 0.528 0.719 0.889 0.556 CB 1.195 9 residues pruned to eliminate duplicates Z: 7 8.510 1.545 0.429 0.835 1.000 1.000 CB 1.179 7 residues pruned to eliminate duplicates Z: 10 10.125 1.478 0.637 0.672 1.000 0.667 CB 1.190 10 residues pruned to eliminate duplicates Z: 7 7.371 1.306 0.582 0.804 1.000 0.667 N 1.117 7 residues pruned to eliminate duplicates Z: 8 10.261 2.229 0.519 0.472 0.714 0.429 CB 1.650 Z: 7 2.666 1.693 0.923 0.142 0.500 0.333 CB 1.042 7 residues pruned to eliminate duplicates Z: 11 8.824 1.838 0.563 0.394 0.700 0.400 N 1.551 11 residues pruned to eliminate duplicates Z: 9 16.865 1.910 0.880 0.583 0.875 0.750 CB 1.752 10 residues pruned to eliminate duplicates Z: 9 12.879 1.945 0.843 0.728 0.750 0.625 CB 1.379 9 residues pruned to eliminate duplicates Z: 13 14.042 1.822 0.976 0.472 0.833 0.750 O 1.390 9 residues pruned to eliminate duplicates Z: 11 23.565 1.879 1.118 0.805 1.000 0.700 O 1.435 11 residues pruned to eliminate duplicates Z: 10 19.765 1.896 0.762 0.783 1.000 0.778 CB 1.537 10 residues pruned to eliminate duplicates Z: 9 19.092 2.059 0.610 0.649 1.000 0.875 N 1.772 9 residues pruned to eliminate duplicates Z: 7 8.547 2.017 0.207 0.551 0.833 0.500 O 1.636 Z: 10 9.857 1.744 0.430 0.815 0.778 0.556 CB 1.287 27 residues pruned to eliminate duplicates Z: 9 7.108 1.863 0.127 0.771 0.875 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 10 10.595 1.880 0.370 0.794 0.889 0.889 CB 1.192 10 residues pruned to eliminate duplicates Z: 10 3.687 1.558 0.495 0.413 0.667 0.222 CB 0.866 10 residues pruned to eliminate duplicates Z: 8 3.728 1.605 0.240 0.381 0.714 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 8 5.370 1.652 0.627 0.370 0.714 0.286 CB 1.215 8 residues pruned to eliminate duplicates Z: 11 4.930 1.528 0.224 0.400 0.800 0.300 N 1.159 11 residues pruned to eliminate duplicates Z: 7 5.143 1.722 0.365 0.527 0.667 0.333 CB 1.304 7 residues pruned to eliminate duplicates Z: 27 13.044 1.835 0.508 0.399 0.731 0.308 N 1.407 27 residues pruned to eliminate duplicates Z: 13 8.394 1.947 0.468 0.453 0.833 0.583 CB 1.067 12 residues pruned to eliminate duplicates Z: 14 17.933 1.953 0.438 0.866 1.000 0.769 CB 1.297 15 residues pruned to eliminate duplicates Z: 8 15.485 2.089 0.644 0.875 0.857 0.857 O 1.446 8 residues pruned to eliminate duplicates Z: 8 8.960 2.151 0.295 0.533 0.857 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 7 8.982 1.897 0.739 0.844 1.000 0.667 CB 0.827 7 residues pruned to eliminate duplicates Z: 10 3.268 1.717 0.735 0.287 0.556 0.222 CB 0.837 10 residues pruned to eliminate duplicates Z: 6 6.924 1.959 0.514 0.736 1.000 0.600 CB 0.845 6 residues pruned to eliminate duplicates Z: 8 4.680 1.780 0.690 0.685 0.857 0.714 CB 0.579 8 residues pruned to eliminate duplicates Z: 13 9.657 1.972 0.513 0.793 0.833 0.583 CB 0.867 13 residues pruned to eliminate duplicates Z: 9 5.168 1.942 0.915 0.722 0.875 0.875 CB 0.459 9 residues pruned to eliminate duplicates Z: 10 5.652 1.787 0.641 0.741 0.778 0.667 CB 0.666 10 residues pruned to eliminate duplicates Z: 7 5.402 1.738 0.250 0.592 0.667 0.333 CB 1.394 7 residues pruned to eliminate duplicates Z: 13 18.290 1.946 0.605 0.839 1.000 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 11 8.564 1.869 0.633 0.800 0.800 0.600 O 0.854 10 residues pruned to eliminate duplicates Z: 12 14.334 1.964 0.631 0.797 0.818 0.727 CB 1.271 12 residues pruned to eliminate duplicates Z: 13 15.044 1.950 0.714 0.673 0.750 0.500 CB 1.477 13 residues pruned to eliminate duplicates Z: 25 12.198 1.919 0.549 0.433 0.625 0.375 O 1.436 25 residues pruned to eliminate duplicates Z: 8 8.053 2.234 1.002 0.400 0.571 0.571 CB 1.323 8 residues pruned to eliminate duplicates Z: 9 16.177 2.292 0.832 0.691 0.750 0.500 CB 1.526 9 residues pruned to eliminate duplicates Z: 15 9.230 1.853 0.679 0.388 0.643 0.357 CB 1.389 15 residues pruned to eliminate duplicates Z: 9 9.841 2.207 0.548 0.373 0.750 0.375 CB 1.555 9 residues pruned to eliminate duplicates Z: 11 19.547 2.173 0.729 0.753 0.800 0.800 N 1.642 11 residues pruned to eliminate duplicates Z: 16 23.735 2.099 0.634 0.715 0.867 0.467 O 1.696 14 residues pruned to eliminate duplicates Z: 17 18.079 1.998 0.726 0.765 0.812 0.688 CB 1.275 17 residues pruned to eliminate duplicates Z: 12 6.471 1.967 0.744 0.211 0.545 0.364 N 1.466 12 residues pruned to eliminate duplicates Z: 12 13.918 2.009 0.788 0.585 0.727 0.545 N 1.480 12 residues pruned to eliminate duplicates Z: 16 10.090 1.856 0.287 0.324 0.867 0.333 CB 1.526 22 residues pruned to eliminate duplicates Z: 17 24.288 1.934 0.838 0.770 0.938 0.562 N 1.435 22 residues pruned to eliminate duplicates Z: 13 8.889 1.680 0.660 0.448 0.750 0.333 CB 1.294 12 residues pruned to eliminate duplicates Z: 10 5.187 1.616 0.446 0.808 0.889 0.556 CB 0.637 9 residues pruned to eliminate duplicates Z: 8 7.141 1.515 0.560 0.829 1.000 0.429 CB 0.860 8 residues pruned to eliminate duplicates Z: 14 7.395 1.649 0.592 0.461 0.769 0.385 CB 1.057 16 residues pruned to eliminate duplicates Z: 10 8.857 1.571 0.807 0.799 0.889 0.778 CB 0.901 10 residues pruned to eliminate duplicates Z: 10 6.272 1.670 0.559 0.650 0.889 0.667 CB 0.785 10 residues pruned to eliminate duplicates Z: 10 6.976 1.762 0.261 0.466 0.889 0.444 N 1.219 Z: 6 2.080 1.200 0.805 0.530 0.800 0.400 CB 0.521 Z: 6 2.128 1.224 0.341 0.347 0.800 0.000 CB 0.856 6 residues pruned to eliminate duplicates Z: 7 7.983 1.980 0.042 0.674 1.000 0.667 CB 1.346 Z: 7 7.544 1.802 0.301 0.492 1.000 0.667 N 1.324 7 residues pruned to eliminate duplicates 156 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 8 E: 8 F: 7 G: 7 H: 11 I: 12 J: 14 K: 17 L: 14 M: 20 N: 18 CC for partial structure against native data = 14.36 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.586 for dens.mod. cycle 1 = 0.300, Contrast = 0.702, Connect. = 0.632 for dens.mod. cycle 2 = 0.300, Contrast = 0.758, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.761, Connect. = 0.679 for dens.mod. cycle 4 = 0.300, Contrast = 0.763, Connect. = 0.686 for dens.mod. cycle 5 = 0.300, Contrast = 0.761, Connect. = 0.689 for dens.mod. cycle 6 = 0.300, Contrast = 0.756, Connect. = 0.693 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.744, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1534 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 6.843 1.945 0.481 0.355 0.667 0.500 CB 1.203 B: 11 21.950 2.119 0.500 0.844 1.000 0.900 CB 1.624 C: 9 15.482 2.157 0.433 0.790 1.000 0.875 CB 1.373 8 residues pruned to eliminate duplicates D: 8 6.130 2.100 -0.122 0.743 0.857 0.571 CB 1.180 E: 6 4.619 1.760 0.449 0.497 0.600 0.600 N 1.353 F: 13 18.820 2.213 0.176 0.912 1.000 0.917 CB 1.478 12 residues pruned to eliminate duplicates G: 7 4.875 1.997 0.028 0.448 0.833 0.500 CB 1.228 7 residues pruned to eliminate duplicates H: 17 14.847 1.852 0.674 0.727 0.875 0.375 CB 1.115 I: 7 2.167 1.559 0.363 0.260 0.500 0.333 N 1.096 J: 7 4.854 1.493 0.596 0.544 0.833 0.667 CB 0.956 K: 12 14.322 1.972 0.472 0.833 0.818 0.818 CB 1.364 L: 6 8.905 2.008 0.179 0.861 1.000 1.000 CB 1.235 M: 11 5.353 1.747 1.010 0.418 0.800 0.600 CB 0.656 N: 10 14.045 1.861 0.552 0.896 1.000 0.667 CB 1.161 O: 9 3.519 1.936 0.070 0.775 0.625 0.500 CB 0.754 P: 9 11.459 1.513 0.485 0.852 1.000 0.875 N 1.334 Q: 15 17.767 1.929 0.431 0.802 0.929 0.429 CB 1.423 16 residues pruned to eliminate duplicates R: 7 6.610 2.138 0.358 0.499 1.000 0.500 CB 0.931 8 residues pruned to eliminate duplicates S: 9 5.939 2.053 0.614 0.482 0.625 0.625 CB 1.033 T: 7 7.259 1.565 0.448 0.789 1.000 1.000 CB 1.014 U: 6 7.782 1.446 0.508 0.794 1.000 0.600 N 1.233 4 residues pruned to eliminate duplicates V: 10 10.619 1.512 0.533 0.870 1.000 0.667 O 1.114 10 residues pruned to eliminate duplicates W: 9 10.900 1.975 0.468 0.679 0.875 0.500 CB 1.289 X: 6 7.066 1.968 0.056 0.571 1.000 0.600 CB 1.421 Y: 14 29.091 2.153 0.722 0.904 1.000 0.846 CB 1.550 20 residues pruned to eliminate duplicates Z: 10 16.260 2.254 0.445 0.922 1.000 0.889 CB 1.171 6 residues pruned to eliminate duplicates Z: 10 8.268 1.795 0.376 0.471 0.889 0.556 CB 1.293 10 residues pruned to eliminate duplicates Z: 8 4.827 1.699 0.173 0.735 0.857 0.571 CB 0.864 4 residues pruned to eliminate duplicates Z: 6 4.435 1.633 0.414 0.399 0.800 0.600 CB 1.195 Z: 17 9.530 1.744 0.688 0.283 0.750 0.375 CB 1.378 16 residues pruned to eliminate duplicates Z: 8 4.447 1.597 1.014 0.470 0.857 0.286 N 0.629 Z: 9 10.686 2.143 0.575 0.593 0.750 0.375 CB 1.366 9 residues pruned to eliminate duplicates Z: 10 3.177 1.660 1.229 0.154 0.444 0.111 CB 0.984 Z: 7 5.499 1.464 0.751 0.367 1.000 0.500 O 1.010 Z: 10 3.951 1.696 0.500 0.283 0.778 0.333 N 0.850 Z: 6 5.909 1.720 1.038 0.304 0.600 0.600 N 1.564 Z: 13 13.260 2.023 0.616 0.903 0.917 0.917 CB 0.911 10 residues pruned to eliminate duplicates Z: 6 4.899 1.595 -0.088 0.759 1.000 1.000 O 1.196 8 1.962 1.613 -0.194 0.295 0.714 0.429 CB 1.005 ? Z: 13 5.690 1.816 0.511 0.139 0.750 0.500 CB 1.249 Z: 6 3.798 1.439 0.130 0.725 1.000 0.600 CB 0.852 Z: 9 4.261 1.748 0.205 0.480 0.625 0.500 O 1.168 9 residues pruned to eliminate duplicates Z: 7 3.986 1.484 0.403 0.295 0.833 0.333 N 1.179 Z: 6 6.865 1.432 0.707 0.803 1.000 0.800 O 0.964 Z: 17 8.686 1.766 0.663 0.497 0.750 0.438 CB 0.990 9 residues pruned to eliminate duplicates Z: 6 2.431 1.368 0.485 0.298 0.600 0.600 CB 1.118 Z: 6 3.696 1.495 0.455 0.402 0.800 0.600 N 1.052 Z: 6 2.541 1.494 0.323 0.242 0.800 0.600 CB 0.968 Z: 10 7.741 1.793 0.582 0.484 0.667 0.333 CB 1.387 8 1.901 1.537 0.131 0.111 0.571 0.143 N 1.183 ? Z: 8 3.036 1.813 0.589 0.213 0.429 0.429 O 1.303 Z: 6 6.898 1.701 0.336 0.751 1.000 0.800 CB 1.084 6 1.139 1.522 0.215 0.152 0.600 0.200 CB 0.704 ? Z: 8 4.563 1.353 0.450 0.542 1.000 0.571 CB 0.844 Z: 18 13.452 1.997 0.469 0.512 0.765 0.529 CB 1.437 19 residues pruned to eliminate duplicates Z: 6 4.055 1.183 0.668 0.685 0.800 0.800 CA 0.969 Z: 9 9.183 1.985 0.303 0.760 0.875 0.375 CB 1.138 9 residues pruned to eliminate duplicates Z: 14 10.099 1.638 0.360 0.751 0.846 0.538 CB 1.187 Z: 6 2.085 1.621 0.568 0.100 0.600 0.200 N 1.019 Z: 6 3.267 1.442 0.958 0.368 0.600 0.600 O 0.993 Z: 7 2.189 1.703 -0.048 0.344 0.667 0.500 CB 0.980 Z: 9 4.166 1.683 0.817 0.811 0.875 0.500 CB 0.420 9 residues pruned to eliminate duplicates Z: 15 23.995 2.020 0.803 0.773 0.929 0.714 CB 1.489 24 residues pruned to eliminate duplicates Z: 8 5.014 1.719 0.232 0.322 0.857 0.571 N 1.270 Z: 8 2.808 1.807 0.258 0.310 0.429 0.286 CB 1.345 Z: 13 9.141 1.594 0.627 0.720 0.833 0.500 CB 1.001 13 residues pruned to eliminate duplicates Z: 6 3.848 1.609 0.875 0.257 0.600 0.400 N 1.255 Z: 7 4.880 1.817 0.169 0.474 0.833 0.667 CB 1.156 7 residues pruned to eliminate duplicates 6 1.573 1.637 -0.005 0.219 0.600 0.600 N 1.001 ? Z: 10 4.687 1.889 0.223 0.300 0.667 0.222 CB 1.268 6 1.154 1.200 -0.130 0.234 0.800 0.200 CB 0.842 ? Z: 9 5.307 1.784 0.569 0.246 0.750 0.375 N 1.198 Z: 6 3.829 1.430 0.792 0.542 0.800 0.600 CB 0.802 Z: 6 2.521 1.748 0.454 0.208 0.600 0.200 N 1.044 Z: 8 6.265 1.725 1.050 0.334 0.714 0.571 O 1.124 Z: 6 2.105 1.490 -0.163 0.335 1.000 0.400 CB 0.905 Z: 7 3.205 1.267 0.595 0.409 0.833 0.500 CB 0.854 9 1.337 1.262 0.621 0.085 0.500 0.125 N 0.790 ? Z: 9 3.748 1.561 -0.160 0.422 0.875 0.375 CB 1.253 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 10.451 2.216 0.638 0.491 0.750 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 8 10.724 2.262 0.570 0.562 0.857 0.571 CB 1.254 8 residues pruned to eliminate duplicates Z: 9 6.287 2.022 0.439 0.509 0.625 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 12 9.654 2.100 0.483 0.460 0.636 0.545 CB 1.530 12 residues pruned to eliminate duplicates Z: 11 7.860 2.136 0.574 0.393 0.700 0.600 CB 1.183 11 residues pruned to eliminate duplicates Z: 6 2.693 1.716 -0.151 0.354 0.800 0.400 CB 1.210 6 residues pruned to eliminate duplicates Z: 9 3.877 1.620 0.271 0.265 0.875 0.250 N 0.995 9 residues pruned to eliminate duplicates Z: 10 8.203 1.729 0.457 0.324 1.000 0.556 CB 1.317 6 1.344 1.290 1.035 0.264 0.800 0.200 N 0.374 ? Z: 7 5.358 1.499 0.613 0.668 0.667 0.500 N 1.162 6 residues pruned to eliminate duplicates Z: 6 6.453 1.431 0.269 0.849 1.000 0.800 CB 1.179 7 residues pruned to eliminate duplicates Z: 6 5.475 1.547 0.272 0.763 0.800 0.600 CB 1.231 5 residues pruned to eliminate duplicates Z: 7 4.925 1.555 0.502 0.464 0.833 0.833 CB 1.072 Z: 11 17.732 2.006 0.408 0.895 1.000 1.000 O 1.424 12 residues pruned to eliminate duplicates Z: 11 16.906 2.018 0.252 0.913 1.000 1.000 CB 1.498 11 residues pruned to eliminate duplicates Z: 8 9.919 2.048 0.118 0.827 0.857 0.714 O 1.439 8 residues pruned to eliminate duplicates Z: 11 17.718 1.931 0.425 0.904 1.000 0.900 CB 1.450 19 residues pruned to eliminate duplicates Z: 9 11.859 2.018 0.474 0.814 0.875 0.875 CB 1.226 8 residues pruned to eliminate duplicates Z: 8 9.055 2.080 0.399 0.764 0.714 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 11 12.771 2.066 0.328 0.651 0.900 0.600 CB 1.421 11 residues pruned to eliminate duplicates Z: 12 13.004 1.989 0.532 0.693 0.818 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 10 7.056 1.795 0.431 0.606 0.889 0.556 CB 0.932 10 residues pruned to eliminate duplicates Z: 7 4.015 1.734 -0.036 0.387 0.833 0.500 N 1.326 Z: 6 8.881 1.799 0.332 0.820 1.000 1.000 CB 1.256 10 residues pruned to eliminate duplicates Z: 11 11.975 1.614 0.385 0.828 1.000 0.700 CB 1.276 11 residues pruned to eliminate duplicates Z: 10 10.887 1.616 0.320 0.864 1.000 1.000 O 1.247 10 residues pruned to eliminate duplicates Z: 9 10.097 1.695 0.513 0.639 0.875 0.500 N 1.397 9 residues pruned to eliminate duplicates Z: 10 7.423 1.564 0.515 0.487 0.778 0.556 N 1.361 8 residues pruned to eliminate duplicates Z: 10 7.508 1.391 0.609 0.702 0.889 0.667 N 1.046 10 residues pruned to eliminate duplicates Z: 8 5.235 1.629 0.676 0.360 0.857 0.429 CB 0.983 8 residues pruned to eliminate duplicates Z: 8 14.881 2.248 0.607 0.682 0.857 0.429 CB 1.537 7 residues pruned to eliminate duplicates Z: 10 16.509 1.966 0.927 0.815 1.000 0.778 CB 1.104 10 residues pruned to eliminate duplicates Z: 10 10.412 1.993 0.658 0.596 0.667 0.444 CB 1.437 10 residues pruned to eliminate duplicates Z: 13 7.739 1.981 0.755 0.427 0.583 0.167 CB 1.188 13 residues pruned to eliminate duplicates Z: 14 12.144 1.893 0.752 0.499 0.769 0.308 CB 1.322 14 residues pruned to eliminate duplicates Z: 13 16.404 1.949 0.683 0.622 0.833 0.667 CB 1.544 10 residues pruned to eliminate duplicates Z: 11 19.926 1.896 0.813 0.800 0.900 0.700 CB 1.567 11 residues pruned to eliminate duplicates Z: 10 13.573 1.994 0.742 0.581 0.778 0.667 CB 1.549 10 residues pruned to eliminate duplicates Z: 10 3.627 1.923 0.188 0.417 0.444 0.333 N 1.299 9 residues pruned to eliminate duplicates Z: 9 11.254 1.880 0.875 0.645 0.750 0.750 N 1.315 10 residues pruned to eliminate duplicates Z: 7 8.712 1.972 0.211 0.825 0.833 0.667 CB 1.349 7 residues pruned to eliminate duplicates Z: 10 6.162 1.799 0.317 0.410 0.778 0.556 CB 1.224 7 residues pruned to eliminate duplicates Z: 10 12.616 1.908 0.721 0.815 1.000 0.667 CB 0.974 10 residues pruned to eliminate duplicates Z: 9 9.861 1.963 0.178 0.738 1.000 0.750 CB 1.218 9 residues pruned to eliminate duplicates Z: 9 8.783 1.953 0.495 0.631 0.875 0.500 CB 1.075 9 residues pruned to eliminate duplicates Z: 9 12.484 1.968 0.368 0.902 1.000 1.000 CB 1.170 9 residues pruned to eliminate duplicates Z: 15 9.555 1.740 0.493 0.578 0.857 0.500 CB 1.064 18 residues pruned to eliminate duplicates Z: 9 3.701 1.712 -0.012 0.626 0.625 0.500 O 1.099 9 residues pruned to eliminate duplicates Z: 7 7.383 1.881 0.183 0.832 0.667 0.500 CB 1.524 7 residues pruned to eliminate duplicates Z: 9 7.169 1.738 0.469 0.581 0.750 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 16 8.204 1.613 0.460 0.424 0.867 0.267 CB 1.124 15 residues pruned to eliminate duplicates Z: 12 25.829 2.412 0.406 0.907 1.000 0.909 CB 1.632 12 residues pruned to eliminate duplicates Z: 13 20.728 2.214 0.309 0.915 1.000 0.917 CB 1.459 13 residues pruned to eliminate duplicates Z: 10 13.808 2.029 0.687 0.525 0.778 0.556 CB 1.687 10 residues pruned to eliminate duplicates Z: 11 19.023 2.284 0.580 0.774 0.900 0.800 CB 1.453 11 residues pruned to eliminate duplicates Z: 11 23.048 2.385 0.483 0.829 1.000 0.700 CB 1.551 11 residues pruned to eliminate duplicates Z: 11 13.775 2.326 0.139 0.638 0.900 0.700 CB 1.605 11 residues pruned to eliminate duplicates Z: 9 13.656 2.313 0.458 0.640 0.750 0.500 N 1.674 9 residues pruned to eliminate duplicates Z: 10 13.174 2.258 0.398 0.674 0.778 0.667 CB 1.523 10 residues pruned to eliminate duplicates Z: 9 11.762 2.358 0.315 0.663 0.750 0.500 CB 1.538 9 residues pruned to eliminate duplicates Z: 11 11.249 2.070 0.523 0.620 0.800 0.500 CB 1.259 11 residues pruned to eliminate duplicates Z: 12 17.965 2.077 0.658 0.653 0.909 0.545 CB 1.500 12 residues pruned to eliminate duplicates Z: 12 18.862 2.093 0.725 0.718 0.818 0.455 CB 1.581 12 residues pruned to eliminate duplicates Z: 8 5.937 1.873 0.390 0.473 0.714 0.286 CB 1.241 Z: 9 16.132 2.011 0.499 0.838 0.875 0.750 CB 1.617 16 residues pruned to eliminate duplicates Z: 8 5.083 1.595 0.074 0.671 0.714 0.714 O 1.341 8 residues pruned to eliminate duplicates Z: 9 15.206 2.425 0.362 0.784 0.750 0.625 CB 1.690 9 residues pruned to eliminate duplicates Z: 12 11.736 2.071 0.808 0.520 0.727 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 13 14.603 2.088 0.668 0.613 0.833 0.333 N 1.305 13 residues pruned to eliminate duplicates Z: 17 8.306 1.843 0.441 0.420 0.750 0.375 CB 1.134 17 residues pruned to eliminate duplicates Z: 18 15.464 2.007 0.493 0.475 0.824 0.353 CB 1.559 18 residues pruned to eliminate duplicates Z: 16 11.526 2.010 0.523 0.504 0.600 0.200 N 1.614 16 residues pruned to eliminate duplicates Z: 18 18.603 2.047 0.576 0.674 0.824 0.588 CB 1.447 12 residues pruned to eliminate duplicates Z: 17 19.144 2.007 0.572 0.758 0.875 0.562 CB 1.377 17 residues pruned to eliminate duplicates Z: 22 18.886 1.863 0.422 0.622 0.952 0.381 N 1.457 22 residues pruned to eliminate duplicates Z: 16 23.050 2.191 0.461 0.792 0.933 0.600 CB 1.542 20 residues pruned to eliminate duplicates Z: 17 22.010 2.067 0.526 0.805 0.938 0.750 CB 1.425 14 residues pruned to eliminate duplicates Z: 18 18.239 2.009 0.318 0.700 0.941 0.706 CB 1.480 18 residues pruned to eliminate duplicates Z: 15 13.729 2.194 0.442 0.597 0.714 0.214 CB 1.480 15 residues pruned to eliminate duplicates Z: 17 17.111 2.087 0.616 0.625 0.812 0.438 N 1.387 17 residues pruned to eliminate duplicates Z: 11 7.610 1.611 0.148 0.694 0.900 0.700 N 1.210 11 residues pruned to eliminate duplicates Z: 9 8.208 1.860 0.460 0.548 0.875 0.625 N 1.165 9 residues pruned to eliminate duplicates Z: 12 9.682 1.617 0.587 0.600 0.909 0.364 N 1.137 12 residues pruned to eliminate duplicates Z: 6 4.588 1.835 0.355 0.562 0.600 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 10 5.463 1.630 0.658 0.384 0.778 0.222 N 0.980 10 residues pruned to eliminate duplicates Z: 11 4.755 1.695 0.249 0.413 0.600 0.400 CB 1.296 11 residues pruned to eliminate duplicates Z: 10 5.099 1.780 0.478 0.439 0.778 0.333 CB 0.885 7 residues pruned to eliminate duplicates Z: 12 10.565 1.615 0.446 0.890 1.000 0.455 CB 0.982 12 residues pruned to eliminate duplicates Z: 10 6.392 1.696 0.767 0.529 0.778 0.444 CB 0.888 10 residues pruned to eliminate duplicates Z: 12 13.596 1.862 0.444 0.733 0.909 0.455 N 1.359 14 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 12 D: 6 E: 6 F: 8 G: 7 H: 7 I: 12 J: 13 K: 11 L: 20 M: 21 N: 15 CC for partial structure against native data = 14.98 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.586 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.751, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.675 for dens.mod. cycle 4 = 0.300, Contrast = 0.752, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.751, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.749, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.746, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.695 for dens.mod. cycle 9 = 0.300, Contrast = 0.741, Connect. = 0.697 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1574 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 12.324 1.998 0.414 0.742 0.917 0.667 CB 1.106 B: 8 4.500 1.868 0.642 0.219 0.571 0.429 CB 1.350 C: 12 22.999 1.991 0.620 0.877 1.000 0.727 CB 1.561 D: 13 21.140 2.202 0.394 0.821 1.000 0.667 CB 1.506 13 residues pruned to eliminate duplicates E: 10 10.936 2.237 0.038 0.871 1.000 1.000 O 1.145 10 residues pruned to eliminate duplicates F: 7 4.105 1.860 0.540 0.338 0.500 0.500 N 1.396 G: 6 6.763 1.665 0.611 0.808 1.000 1.000 CB 0.862 H: 6 3.845 1.892 0.396 0.534 0.600 0.600 O 1.049 I: 8 4.668 1.862 0.276 0.387 0.857 0.429 CB 0.977 J: 10 17.953 1.943 1.125 0.725 0.889 0.556 CB 1.331 K: 8 12.526 1.745 0.491 0.832 1.000 0.571 CB 1.366 L: 6 6.397 2.000 0.145 0.582 0.800 0.800 CB 1.444 M: 13 19.854 1.928 0.652 0.845 1.000 0.583 CB 1.338 13 residues pruned to eliminate duplicates N: 7 6.487 1.632 0.247 0.674 1.000 0.500 CB 1.108 O: 9 10.995 1.815 0.331 0.807 1.000 0.875 O 1.231 P: 13 17.331 1.938 0.405 0.929 1.000 1.000 CB 1.286 13 residues pruned to eliminate duplicates Q: 16 8.908 1.848 0.628 0.289 0.800 0.400 CB 1.211 R: 7 4.226 2.015 0.312 0.772 0.833 0.667 CB 0.616 S: 6 8.238 2.031 0.616 0.423 0.800 0.400 CB 1.521 6 residues pruned to eliminate duplicates 7 1.638 1.626 0.741 0.543 0.500 0.500 N 0.453 ? T: 7 3.144 1.898 0.013 0.485 0.667 0.500 CB 1.017 U: 11 10.742 1.798 0.274 0.855 1.000 0.800 CB 1.094 11 residues pruned to eliminate duplicates V: 6 7.025 1.945 0.033 0.849 1.000 0.800 CB 1.159 W: 6 3.431 1.619 0.083 0.375 0.800 0.400 O 1.250 X: 6 6.380 1.759 0.196 0.649 0.800 0.600 CB 1.477 Y: 10 8.106 1.785 0.870 0.555 0.667 0.333 N 1.151 Z: 10 9.118 1.994 0.258 0.414 0.889 0.667 CB 1.491 10 residues pruned to eliminate duplicates 7 1.354 1.285 0.632 0.083 0.667 0.167 O 0.678 ? Z: 7 6.538 1.779 0.601 0.370 0.833 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 14 4.982 1.909 0.321 0.231 0.769 0.462 CB 0.975 Z: 11 6.878 2.062 0.400 0.366 0.700 0.500 CB 1.243 11 residues pruned to eliminate duplicates Z: 9 15.488 2.153 0.450 0.885 0.875 0.750 CB 1.448 Z: 6 2.028 1.506 -0.024 0.241 0.800 0.600 O 1.040 Z: 9 6.583 2.031 0.576 0.388 0.625 0.250 N 1.310 9 residues pruned to eliminate duplicates Z: 6 2.899 1.698 -0.101 0.395 0.800 0.600 CB 1.186 Z: 9 6.952 1.722 0.715 0.558 0.750 0.750 N 1.049 Z: 7 3.994 1.780 0.034 0.617 0.833 0.500 CB 0.951 Z: 8 12.160 1.924 0.202 0.822 1.000 0.714 CB 1.503 Z: 7 8.581 2.005 0.392 0.782 0.833 0.833 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 4.697 1.542 0.461 0.529 0.800 0.400 N 1.133 Z: 7 3.274 1.836 0.836 0.278 0.500 0.333 CB 1.020 Z: 8 12.209 2.064 0.712 0.854 0.857 0.714 CB 1.125 8 residues pruned to eliminate duplicates Z: 8 2.063 1.731 0.736 0.790 0.571 0.429 CB 0.352 Z: 13 14.528 1.820 0.453 0.764 0.917 0.667 O 1.369 Z: 9 2.449 1.780 0.111 0.184 0.875 0.250 CB 0.732 4 residues pruned to eliminate duplicates Z: 16 10.577 1.902 0.352 0.644 0.733 0.467 CB 1.265 16 residues pruned to eliminate duplicates Z: 6 3.761 1.894 -0.218 0.398 1.000 0.600 CB 1.264 Z: 8 3.276 1.499 0.120 0.468 1.000 0.571 CB 0.761 Z: 9 8.375 1.818 0.391 0.763 0.750 0.500 CB 1.237 9 residues pruned to eliminate duplicates Z: 6 9.027 1.977 0.789 0.877 1.000 1.000 CB 0.829 Z: 8 5.583 1.777 0.276 0.442 0.857 0.571 CB 1.152 Z: 12 8.750 1.754 0.190 0.755 0.818 0.636 CB 1.231 10 residues pruned to eliminate duplicates Z: 12 7.182 1.914 0.396 0.326 0.727 0.455 CB 1.348 12 residues pruned to eliminate duplicates Z: 6 4.138 1.577 0.514 0.699 0.600 0.400 O 1.077 Z: 6 7.694 2.035 0.563 0.492 0.800 0.600 CB 1.363 Z: 6 7.651 2.390 0.733 0.858 1.000 1.000 CB 0.608 6 residues pruned to eliminate duplicates Z: 11 5.830 1.840 0.608 0.660 0.900 0.500 CB 0.597 11 residues pruned to eliminate duplicates Z: 7 4.366 1.804 0.475 0.396 0.833 0.833 CB 0.897 Z: 8 5.341 1.897 0.399 0.425 0.714 0.571 N 1.151 Z: 10 3.988 1.386 0.296 0.399 0.889 0.556 CB 0.926 Z: 6 4.559 1.911 1.159 0.419 0.600 0.400 CB 0.896 Z: 7 2.582 1.510 -0.009 0.320 0.833 0.333 CB 1.031 Z: 6 3.375 1.239 0.675 0.674 0.800 0.800 CB 0.775 Z: 6 3.627 2.018 1.158 0.612 0.800 0.800 CB 0.419 Z: 9 5.663 1.620 0.345 0.477 0.875 0.625 CB 1.075 9 residues pruned to eliminate duplicates Z: 6 6.671 1.887 0.762 0.482 0.800 0.600 N 1.142 5 residues pruned to eliminate duplicates Z: 8 3.075 1.470 0.368 0.387 0.857 0.714 CB 0.760 Z: 6 2.660 1.648 0.283 0.352 0.600 0.400 O 1.100 Z: 6 2.221 1.335 0.414 0.300 0.800 0.200 N 0.822 Z: 7 2.424 1.709 0.336 0.355 0.667 0.333 CB 0.760 Z: 7 6.783 1.661 0.667 0.671 1.000 0.500 N 0.854 Z: 7 10.801 1.770 1.183 0.503 0.833 0.500 N 1.365 Z: 10 14.726 1.869 0.368 0.876 1.000 1.000 CB 1.395 11 residues pruned to eliminate duplicates Z: 14 11.315 2.029 0.839 0.621 0.615 0.231 CB 1.219 Z: 6 4.486 1.443 0.301 0.641 1.000 0.400 N 0.936 Z: 9 5.526 1.720 0.608 0.257 0.625 0.625 N 1.493 Z: 8 4.395 1.881 0.844 0.465 0.429 0.429 N 1.158 Z: 6 3.524 1.671 0.643 0.307 0.800 0.600 CB 0.889 Z: 7 5.180 1.555 0.539 0.445 0.833 0.500 O 1.122 Z: 9 3.156 1.738 0.404 0.460 0.500 0.375 CB 0.952 Z: 7 9.523 1.848 0.561 0.402 1.000 0.833 CB 1.495 Z: 8 4.456 1.713 0.406 0.317 0.857 0.714 CB 0.999 Z: 6 2.713 1.257 0.005 0.607 1.000 0.800 N 0.867 Z: 7 4.316 1.287 0.814 0.444 0.833 0.333 N 0.960 Z: 9 4.819 1.729 0.140 0.555 0.750 0.500 O 1.092 Z: 7 4.899 1.592 0.533 0.393 0.833 0.333 N 1.101 Z: 7 4.587 1.737 0.176 0.246 0.833 0.667 N 1.474 Z: 12 7.557 1.895 0.633 0.540 0.727 0.545 CB 0.973 12 residues pruned to eliminate duplicates Z: 9 2.411 1.403 0.071 0.329 0.625 0.250 CB 1.096 Using tripeptides from previous cycle as seeds Z: 9 7.602 1.553 0.381 0.614 1.000 0.250 N 1.125 7 residues pruned to eliminate duplicates Z: 7 4.566 1.731 0.157 0.663 0.833 0.833 CB 0.960 7 residues pruned to eliminate duplicates Z: 8 10.802 1.698 0.587 0.774 1.000 0.571 CB 1.189 8 residues pruned to eliminate duplicates Z: 7 7.320 1.705 0.272 0.814 1.000 0.833 CB 1.049 7 residues pruned to eliminate duplicates Z: 8 4.986 1.590 0.459 0.416 0.857 0.429 CB 1.035 8 residues pruned to eliminate duplicates Z: 7 7.954 1.701 0.234 0.869 1.000 1.000 CB 1.130 7 residues pruned to eliminate duplicates Z: 6 4.627 1.792 0.134 0.454 0.800 0.600 CB 1.333 5 residues pruned to eliminate duplicates Z: 6 2.888 1.831 -0.002 0.269 0.800 0.600 CB 1.148 6 residues pruned to eliminate duplicates Z: 10 5.504 2.114 0.256 0.287 0.556 0.444 CB 1.581 10 residues pruned to eliminate duplicates Z: 14 9.664 2.013 0.462 0.386 0.769 0.462 CB 1.337 16 residues pruned to eliminate duplicates Z: 7 5.278 1.508 0.793 0.318 0.833 0.333 CB 1.169 7 residues pruned to eliminate duplicates Z: 9 5.134 1.996 0.119 0.388 0.625 0.250 CB 1.463 9 residues pruned to eliminate duplicates Z: 9 4.238 1.531 0.189 0.534 0.750 0.250 O 1.061 6 residues pruned to eliminate duplicates Z: 6 5.655 1.690 0.545 0.638 0.800 0.800 N 1.064 5 residues pruned to eliminate duplicates Z: 7 5.979 1.509 0.623 0.669 0.833 0.833 N 1.023 10 residues pruned to eliminate duplicates Z: 7 4.160 1.695 0.541 0.209 0.667 0.500 O 1.375 10 residues pruned to eliminate duplicates Z: 6 5.156 1.403 0.879 0.379 1.000 0.000 N 0.996 6 residues pruned to eliminate duplicates Z: 8 4.832 1.792 0.198 0.347 0.857 0.571 CB 1.172 6 1.919 1.105 1.262 0.257 0.800 0.000 CB 0.567 ? Z: 7 7.000 1.383 1.043 0.418 1.000 0.500 N 1.102 Z: 10 13.280 2.025 0.251 0.910 1.000 0.889 O 1.239 10 residues pruned to eliminate duplicates Z: 9 9.368 2.000 0.422 0.517 0.750 0.375 N 1.527 9 residues pruned to eliminate duplicates Z: 16 9.684 1.773 0.423 0.498 0.800 0.667 CB 1.241 16 residues pruned to eliminate duplicates Z: 16 11.376 1.940 0.340 0.598 0.867 0.733 CB 1.187 13 residues pruned to eliminate duplicates Z: 11 18.920 2.137 0.428 0.891 1.000 0.900 CB 1.409 14 residues pruned to eliminate duplicates Z: 9 17.194 2.243 0.539 0.903 1.000 0.875 CB 1.255 18 residues pruned to eliminate duplicates Z: 12 19.729 2.066 0.555 0.882 1.000 0.909 CB 1.340 12 residues pruned to eliminate duplicates Z: 10 10.630 2.115 0.586 0.717 0.667 0.556 CB 1.302 10 residues pruned to eliminate duplicates Z: 10 8.315 1.863 0.579 0.420 0.667 0.556 O 1.536 10 residues pruned to eliminate duplicates Z: 11 11.785 2.034 0.688 0.732 0.900 0.600 CB 0.979 11 residues pruned to eliminate duplicates Z: 9 5.225 1.909 0.474 0.247 0.625 0.125 N 1.405 Z: 10 10.751 1.986 0.488 0.651 0.889 0.222 CB 1.185 15 residues pruned to eliminate duplicates Z: 9 21.077 2.151 0.587 0.894 1.000 0.750 CB 1.567 20 residues pruned to eliminate duplicates Z: 9 17.570 2.113 0.624 0.834 0.750 0.625 CB 1.809 9 residues pruned to eliminate duplicates Z: 11 15.739 1.935 0.570 0.767 0.900 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 7 21.247 2.295 0.845 0.836 0.833 0.833 CB 1.840 8 residues pruned to eliminate duplicates Z: 13 20.517 1.947 0.556 0.825 1.000 0.750 CB 1.475 21 residues pruned to eliminate duplicates Z: 12 21.148 1.988 0.520 0.884 1.000 1.000 CB 1.524 12 residues pruned to eliminate duplicates Z: 12 17.709 1.893 0.575 0.842 0.909 0.545 O 1.468 12 residues pruned to eliminate duplicates Z: 12 18.839 1.882 0.694 0.696 1.000 0.727 N 1.489 12 residues pruned to eliminate duplicates Z: 14 10.460 1.927 0.382 0.503 0.769 0.462 CB 1.412 14 residues pruned to eliminate duplicates Z: 6 5.459 2.022 0.243 0.570 0.800 0.400 CB 1.135 6 residues pruned to eliminate duplicates Z: 6 4.830 1.929 0.117 0.550 0.600 0.400 N 1.591 6 residues pruned to eliminate duplicates Z: 8 6.843 1.875 0.217 0.621 0.714 0.286 CB 1.416 8 residues pruned to eliminate duplicates Z: 8 6.660 1.737 0.448 0.512 0.714 0.286 CB 1.384 8 residues pruned to eliminate duplicates Z: 6 9.239 1.965 0.624 0.639 0.800 0.600 CB 1.421 6 residues pruned to eliminate duplicates Z: 9 7.087 1.718 0.339 0.736 0.750 0.750 O 1.175 9 residues pruned to eliminate duplicates Z: 10 12.313 1.791 0.588 0.735 0.889 0.556 CB 1.314 10 residues pruned to eliminate duplicates Z: 8 6.947 1.577 0.434 0.598 0.857 0.286 CB 1.234 Z: 12 11.995 1.692 0.316 0.832 0.909 0.545 CB 1.341 20 residues pruned to eliminate duplicates Z: 12 14.194 2.071 0.695 0.637 0.636 0.455 CB 1.686 12 residues pruned to eliminate duplicates Z: 13 15.527 2.164 0.384 0.580 0.833 0.583 CB 1.663 14 residues pruned to eliminate duplicates Z: 8 13.978 2.231 0.646 0.813 0.857 0.714 O 1.279 8 residues pruned to eliminate duplicates Z: 15 17.499 2.109 0.203 0.859 0.929 0.857 CB 1.461 15 residues pruned to eliminate duplicates Z: 11 9.666 2.056 0.419 0.770 0.900 0.600 CB 0.917 10 residues pruned to eliminate duplicates Z: 13 23.382 2.192 0.533 0.853 1.000 0.833 CB 1.485 13 residues pruned to eliminate duplicates Z: 8 13.340 2.209 0.222 0.846 1.000 0.857 CB 1.388 8 residues pruned to eliminate duplicates Z: 9 15.805 2.196 0.644 0.771 0.875 0.750 CB 1.392 9 residues pruned to eliminate duplicates Z: 11 4.753 2.152 0.488 0.229 0.500 0.200 N 1.287 11 residues pruned to eliminate duplicates Z: 19 9.055 1.962 0.258 0.404 0.722 0.389 CB 1.325 19 residues pruned to eliminate duplicates Z: 21 8.418 1.844 0.236 0.392 0.750 0.350 N 1.234 10 residues pruned to eliminate duplicates Z: 16 13.995 2.040 0.458 0.660 0.800 0.600 CB 1.309 15 residues pruned to eliminate duplicates Z: 6 3.279 1.627 0.215 0.300 1.000 0.400 CB 0.928 6 residues pruned to eliminate duplicates Z: 19 6.280 1.789 0.187 0.299 0.722 0.222 CB 1.207 19 residues pruned to eliminate duplicates Z: 15 10.881 1.908 0.430 0.516 0.929 0.500 CB 1.130 15 residues pruned to eliminate duplicates Z: 11 4.272 1.620 0.116 0.324 0.800 0.500 CB 1.134 11 residues pruned to eliminate duplicates Z: 24 9.952 1.844 0.492 0.279 0.652 0.304 N 1.485 28 residues pruned to eliminate duplicates Z: 17 10.386 1.822 0.364 0.794 0.812 0.688 CB 0.994 8 residues pruned to eliminate duplicates Z: 11 9.243 1.886 0.313 0.711 0.900 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 13 16.012 1.968 0.614 0.637 0.917 0.500 CB 1.396 37 residues pruned to eliminate duplicates Z: 9 8.504 1.869 0.166 0.793 0.875 0.500 CB 1.220 8 residues pruned to eliminate duplicates Z: 18 15.199 1.773 0.563 0.809 0.882 0.765 CB 1.152 18 residues pruned to eliminate duplicates Z: 11 16.332 2.183 0.461 0.673 0.800 0.600 CB 1.725 11 residues pruned to eliminate duplicates Z: 15 12.737 2.099 0.623 0.430 0.714 0.429 CB 1.504 15 residues pruned to eliminate duplicates Z: 10 8.514 2.104 0.481 0.306 0.667 0.333 CB 1.694 10 residues pruned to eliminate duplicates Z: 14 14.277 2.040 0.388 0.604 0.846 0.615 CB 1.498 25 residues pruned to eliminate duplicates Z: 18 18.331 1.805 0.557 0.854 0.941 0.765 CB 1.242 18 residues pruned to eliminate duplicates Z: 22 14.677 1.916 0.313 0.566 0.857 0.524 CB 1.393 21 residues pruned to eliminate duplicates Z: 17 20.257 1.855 0.726 0.768 0.875 0.500 CB 1.426 27 residues pruned to eliminate duplicates Z: 15 22.900 2.007 0.525 0.898 0.929 0.714 CB 1.540 15 residues pruned to eliminate duplicates Z: 18 11.232 1.921 0.260 0.701 0.824 0.412 CB 1.138 18 residues pruned to eliminate duplicates Z: 7 5.871 2.005 -0.054 0.470 1.000 0.333 CB 1.303 10 residues pruned to eliminate duplicates Z: 11 9.057 1.539 0.399 0.876 0.900 0.600 CB 1.075 6 residues pruned to eliminate duplicates Z: 13 12.398 1.695 0.548 0.818 0.917 0.667 CB 1.129 11 residues pruned to eliminate duplicates Z: 13 10.038 1.670 0.459 0.779 0.917 0.500 CB 1.015 14 residues pruned to eliminate duplicates Z: 7 14.929 1.980 0.697 0.888 1.000 1.000 O 1.307 10 residues pruned to eliminate duplicates Z: 8 11.213 1.880 0.469 0.856 1.000 0.571 CB 1.132 8 residues pruned to eliminate duplicates Z: 11 7.706 1.975 0.352 0.492 0.700 0.600 CB 1.315 8 residues pruned to eliminate duplicates Z: 9 12.273 1.888 0.591 0.803 0.875 0.750 CB 1.267 10 residues pruned to eliminate duplicates Z: 9 9.144 1.788 0.684 0.779 0.875 0.750 CB 0.959 9 residues pruned to eliminate duplicates Z: 12 8.686 1.832 0.279 0.562 0.818 0.364 CB 1.286 8 residues pruned to eliminate duplicates Z: 8 9.509 2.018 0.509 0.726 0.714 0.714 CB 1.347 8 residues pruned to eliminate duplicates Z: 11 7.606 1.973 0.345 0.587 0.800 0.500 CB 1.042 11 residues pruned to eliminate duplicates Z: 9 6.451 1.758 0.474 0.306 0.875 0.375 N 1.248 9 residues pruned to eliminate duplicates Z: 14 7.516 1.875 0.482 0.496 0.846 0.462 CB 0.891 14 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 10 D: 6 E: 8 F: 12 G: 7 H: 7 I: 11 J: 34 K: 17 L: 17 CC for partial structure against native data = 12.31 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.583, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.741, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.737, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.734, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.726, Connect. = 0.694 for dens.mod. cycle 9 = 0.300, Contrast = 0.724, Connect. = 0.696 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1599 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 305 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 19.311 2.320 0.426 0.859 1.000 0.889 CB 1.432 B: 12 26.961 2.252 0.541 0.910 1.000 0.909 CB 1.661 10 residues pruned to eliminate duplicates C: 14 8.755 1.979 0.605 0.794 0.923 0.923 CB 0.640 D: 10 10.638 2.151 0.165 0.866 0.889 0.889 O 1.166 E: 9 9.059 1.681 0.691 0.790 0.875 0.625 CB 0.998 F: 15 11.195 1.847 0.779 0.408 0.714 0.143 N 1.404 G: 12 13.166 1.952 0.245 0.869 1.000 0.818 CB 1.193 H: 7 5.730 2.012 0.146 0.454 0.833 0.333 CB 1.276 7 residues pruned to eliminate duplicates I: 8 9.848 1.952 0.508 0.849 0.714 0.571 CB 1.312 8 residues pruned to eliminate duplicates J: 11 8.611 1.757 0.587 0.460 0.700 0.400 N 1.454 K: 7 9.378 2.331 0.308 0.764 0.833 0.833 CB 1.193 L: 8 10.090 2.047 0.676 0.572 0.857 0.571 CB 1.209 M: 8 6.571 2.297 0.416 0.369 0.571 0.571 CB 1.538 7 residues pruned to eliminate duplicates N: 17 5.119 1.782 0.380 0.231 0.562 0.375 CB 1.265 17 residues pruned to eliminate duplicates O: 10 12.217 1.838 0.532 0.765 0.889 0.556 O 1.286 P: 7 9.160 1.882 0.425 0.577 0.833 0.667 CB 1.553 16 residues pruned to eliminate duplicates Q: 8 12.638 2.298 0.271 0.411 1.000 0.714 CB 1.796 8 residues pruned to eliminate duplicates R: 9 12.701 1.737 0.522 0.861 1.000 1.000 CB 1.248 S: 9 15.423 1.921 0.873 0.829 1.000 0.500 CB 1.141 9 residues pruned to eliminate duplicates T: 10 7.965 2.024 0.247 0.477 0.889 0.667 CB 1.211 20 residues pruned to eliminate duplicates U: 16 16.373 1.829 0.529 0.824 0.867 0.600 CB 1.316 V: 9 7.923 2.220 -0.010 0.482 0.875 0.500 CB 1.483 8 residues pruned to eliminate duplicates W: 13 19.408 2.069 0.430 0.835 1.000 1.000 O 1.418 10 residues pruned to eliminate duplicates X: 6 4.020 1.666 -0.122 0.642 0.800 0.600 CB 1.345 Y: 7 3.006 1.630 0.563 0.345 0.500 0.500 CB 1.140 Z: 8 6.755 2.033 0.332 0.438 0.857 0.571 CB 1.173 6 1.321 1.468 0.565 0.616 0.600 0.400 CB 0.384 ? Z: 7 5.025 1.721 0.026 0.485 1.000 0.833 CB 1.179 Z: 6 7.751 1.859 0.414 0.635 0.800 0.600 N 1.452 7 1.920 1.427 0.394 0.226 0.667 0.500 N 0.815 ? Z: 7 7.498 1.941 0.032 0.777 0.833 0.833 CB 1.435 6 residues pruned to eliminate duplicates Z: 13 17.151 1.925 0.395 0.867 0.917 0.917 CB 1.472 12 residues pruned to eliminate duplicates Z: 9 5.837 2.077 0.426 0.222 0.625 0.500 CB 1.543 Z: 8 4.399 1.654 0.800 0.285 0.714 0.429 N 0.996 Z: 13 11.490 1.737 0.618 0.862 1.000 0.667 CB 0.867 9 residues pruned to eliminate duplicates Z: 7 6.434 2.276 -0.016 0.382 0.833 0.500 CB 1.596 7 residues pruned to eliminate duplicates Z: 6 4.146 1.348 0.332 0.581 1.000 0.600 CB 0.956 6 residues pruned to eliminate duplicates Z: 12 21.305 2.188 0.512 0.869 0.909 0.727 CB 1.560 12 residues pruned to eliminate duplicates Z: 7 7.500 1.963 0.404 0.521 0.833 0.500 CB 1.305 Z: 8 4.144 1.640 0.193 0.320 0.714 0.429 CB 1.367 Z: 10 14.369 2.074 0.432 0.716 0.778 0.667 CB 1.706 11 residues pruned to eliminate duplicates Z: 6 3.547 1.498 0.300 0.468 0.800 0.400 N 1.052 Z: 6 2.545 2.010 0.341 0.445 0.400 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 6 4.386 1.724 0.638 0.498 0.800 0.200 CB 0.870 6 1.808 1.909 0.280 0.372 0.600 0.600 CB 0.633 ? Z: 7 2.024 1.685 0.280 0.083 0.667 0.333 CB 0.985 Z: 6 5.250 1.388 0.407 0.527 1.000 0.600 N 1.171 Z: 7 3.219 1.585 0.542 0.292 0.667 0.333 CB 1.018 Z: 12 6.457 1.765 0.596 0.431 1.000 0.364 CB 0.743 Z: 8 4.908 1.842 0.314 0.860 0.857 0.571 CB 0.658 Z: 9 2.460 1.680 0.294 0.280 0.625 0.500 CB 0.821 6 0.748 1.598 0.200 0.258 0.800 0.600 CB 0.288 ? Z: 11 10.600 1.763 0.228 0.858 1.000 0.800 CB 1.140 10 residues pruned to eliminate duplicates Z: 9 3.742 1.700 0.238 0.381 0.625 0.250 CB 1.141 9 residues pruned to eliminate duplicates Z: 8 7.208 1.834 1.020 0.465 0.714 0.571 N 1.067 8 residues pruned to eliminate duplicates Z: 9 3.233 1.645 0.190 0.436 0.875 0.375 CB 0.713 Z: 6 2.343 1.589 0.471 0.362 0.400 0.400 N 1.300 Z: 9 4.137 1.485 0.289 0.398 0.875 0.375 N 0.973 Z: 7 3.147 1.673 0.674 0.157 0.667 0.500 CB 1.047 Z: 10 5.971 1.618 0.457 0.478 0.889 0.444 CB 0.972 7 residues pruned to eliminate duplicates Z: 9 12.703 1.948 0.708 0.465 1.000 0.625 N 1.399 6 1.597 1.651 0.506 0.436 0.600 0.400 CB 0.511 ? Z: 8 4.160 1.789 0.555 0.385 0.714 0.429 CB 0.894 Z: 8 3.245 1.799 0.080 0.386 0.714 0.429 CB 0.997 Z: 7 4.556 1.745 0.434 0.307 0.667 0.333 CB 1.382 Z: 6 2.748 1.439 0.211 0.497 0.600 0.400 O 1.178 Z: 6 3.113 1.524 0.552 0.107 1.000 0.600 N 0.969 Z: 9 2.649 1.608 0.023 0.220 0.750 0.375 CB 1.055 7 residues pruned to eliminate duplicates Z: 11 4.435 1.644 0.154 0.360 0.800 0.500 CB 1.075 8 residues pruned to eliminate duplicates Z: 17 13.674 1.811 0.347 0.778 0.812 0.438 CB 1.350 32 residues pruned to eliminate duplicates Z: 7 6.287 2.132 0.405 0.725 0.833 0.333 CB 0.839 7 residues pruned to eliminate duplicates 8 1.862 1.628 0.036 0.161 0.571 0.286 O 1.104 ? Z: 14 7.249 1.778 0.622 0.328 0.769 0.231 N 1.095 6 1.711 1.555 0.048 0.332 0.800 0.600 CB 0.706 ? Z: 8 11.810 1.625 0.575 0.862 1.000 0.714 O 1.281 Z: 8 10.339 1.856 0.458 0.855 1.000 0.714 CB 1.066 8 residues pruned to eliminate duplicates Z: 8 4.516 1.588 0.433 0.425 0.571 0.429 CB 1.419 Z: 6 5.540 1.705 0.165 0.768 1.000 1.000 N 0.984 Z: 6 2.717 1.664 0.093 0.157 0.800 0.400 O 1.272 Z: 7 5.165 1.965 0.326 0.412 0.667 0.333 CB 1.331 Z: 12 8.885 1.975 0.371 0.332 0.909 0.455 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 4.186 1.491 0.086 0.671 0.857 0.857 CB 0.973 Z: 7 5.618 1.629 0.983 0.729 0.833 0.667 CB 0.693 7 residues pruned to eliminate duplicates Z: 8 5.330 1.522 0.957 0.381 0.714 0.429 O 1.075 Z: 7 3.144 1.526 0.386 0.243 0.833 0.333 N 0.980 Z: 10 2.956 1.746 0.672 0.212 0.333 0.333 N 1.421 Z: 12 11.946 1.952 0.526 0.852 1.000 0.909 CB 0.894 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.678 1.598 0.024 0.510 0.667 0.667 N 1.363 7 residues pruned to eliminate duplicates Z: 8 4.053 1.646 0.078 0.503 0.714 0.286 N 1.204 Z: 9 9.468 1.774 0.556 0.756 0.875 0.750 CB 1.104 9 residues pruned to eliminate duplicates Z: 6 7.839 1.968 0.275 0.601 0.800 0.800 N 1.587 6 residues pruned to eliminate duplicates Z: 8 9.109 1.883 0.472 0.670 0.714 0.429 CB 1.486 8 residues pruned to eliminate duplicates Z: 7 8.198 1.901 0.486 0.632 0.667 0.667 N 1.571 7 residues pruned to eliminate duplicates Z: 9 6.731 1.888 0.125 0.532 0.750 0.750 CB 1.447 9 residues pruned to eliminate duplicates Z: 7 10.506 1.869 0.280 0.705 1.000 0.667 CB 1.488 7 residues pruned to eliminate duplicates Z: 7 7.802 1.660 0.742 0.595 0.833 0.333 CB 1.206 7 residues pruned to eliminate duplicates Z: 7 6.946 1.463 0.538 0.680 1.000 0.667 CB 1.069 8 residues pruned to eliminate duplicates Z: 10 8.085 1.439 0.722 0.745 1.000 0.778 CB 0.873 6 residues pruned to eliminate duplicates Z: 7 5.269 1.585 0.360 0.743 0.833 0.667 CB 0.963 7 residues pruned to eliminate duplicates Z: 7 7.063 1.545 0.496 0.814 0.833 0.667 CB 1.138 7 residues pruned to eliminate duplicates Z: 14 7.296 1.949 0.262 0.342 0.692 0.308 CB 1.412 18 residues pruned to eliminate duplicates Z: 7 7.399 1.724 0.508 0.424 1.000 0.333 CB 1.258 7 residues pruned to eliminate duplicates Z: 10 4.446 2.021 0.293 0.261 0.556 0.222 CB 1.341 10 residues pruned to eliminate duplicates Z: 8 4.056 1.801 0.183 0.212 0.714 0.571 CB 1.416 8 residues pruned to eliminate duplicates Z: 11 6.294 1.834 0.380 0.235 0.700 0.300 CB 1.528 11 residues pruned to eliminate duplicates Z: 6 3.437 1.724 0.211 0.433 0.600 0.400 N 1.314 6 residues pruned to eliminate duplicates Z: 8 4.109 1.432 0.301 0.594 0.714 0.143 CB 1.067 Z: 6 2.933 1.369 0.138 0.412 1.000 0.600 O 0.923 Z: 11 18.049 2.181 0.432 0.746 0.900 0.800 O 1.630 11 residues pruned to eliminate duplicates Z: 11 17.161 2.237 0.208 0.767 1.000 0.700 O 1.584 11 residues pruned to eliminate duplicates Z: 11 17.982 2.196 0.468 0.749 0.900 0.800 CB 1.569 11 residues pruned to eliminate duplicates Z: 10 17.772 2.295 0.631 0.657 0.889 0.889 CB 1.538 10 residues pruned to eliminate duplicates Z: 10 21.065 2.281 0.498 0.759 1.000 0.667 CB 1.632 10 residues pruned to eliminate duplicates Z: 10 9.599 2.149 0.557 0.549 0.778 0.556 CB 1.172 22 residues pruned to eliminate duplicates Z: 10 21.097 2.341 0.617 0.800 0.889 0.667 CB 1.607 12 residues pruned to eliminate duplicates Z: 10 25.572 2.320 0.606 0.906 1.000 1.000 CB 1.628 10 residues pruned to eliminate duplicates Z: 7 17.374 2.188 0.489 0.802 1.000 0.833 CB 1.672 16 residues pruned to eliminate duplicates Z: 13 26.032 2.168 0.565 0.938 1.000 1.000 CB 1.540 12 residues pruned to eliminate duplicates Z: 14 19.323 1.996 0.409 0.818 1.000 0.846 CB 1.445 14 residues pruned to eliminate duplicates Z: 8 7.333 2.159 0.676 0.491 0.571 0.429 CB 1.353 8 residues pruned to eliminate duplicates Z: 8 7.115 2.247 0.491 0.487 0.571 0.286 CB 1.424 8 residues pruned to eliminate duplicates Z: 10 22.035 2.287 0.694 0.775 0.889 0.556 CB 1.672 10 residues pruned to eliminate duplicates Z: 14 20.035 2.124 0.666 0.716 0.846 0.615 CB 1.526 14 residues pruned to eliminate duplicates Z: 10 11.128 1.926 0.566 0.602 0.889 0.667 CB 1.255 10 residues pruned to eliminate duplicates Z: 8 11.251 2.158 0.588 0.673 0.714 0.571 CB 1.482 8 residues pruned to eliminate duplicates Z: 8 5.450 1.954 0.432 0.403 0.571 0.286 N 1.427 8 residues pruned to eliminate duplicates Z: 9 8.713 2.012 0.419 0.690 0.625 0.625 CB 1.450 9 residues pruned to eliminate duplicates Z: 11 8.668 1.825 0.769 0.363 0.800 0.400 N 1.230 11 residues pruned to eliminate duplicates Z: 11 6.821 1.841 0.249 0.568 0.700 0.600 N 1.255 11 residues pruned to eliminate duplicates Z: 9 4.360 1.716 0.654 0.398 0.875 0.125 N 0.691 Z: 6 2.852 1.304 0.284 0.579 0.800 0.200 N 0.882 Z: 6 3.134 1.181 1.115 0.716 0.600 0.400 CB 0.769 Z: 10 11.183 1.941 0.375 0.783 0.889 0.778 CB 1.224 10 residues pruned to eliminate duplicates Z: 7 8.201 2.059 0.660 0.271 0.833 0.500 N 1.525 7 residues pruned to eliminate duplicates Z: 8 8.267 1.791 0.818 0.324 0.857 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 12 11.834 1.925 0.606 0.591 0.818 0.545 CB 1.292 12 residues pruned to eliminate duplicates Z: 11 17.373 2.001 0.486 0.816 0.900 0.800 N 1.561 11 residues pruned to eliminate duplicates Z: 13 22.496 1.960 0.689 0.910 1.000 0.917 CB 1.391 13 residues pruned to eliminate duplicates Z: 12 23.233 2.050 0.650 0.891 1.000 0.727 CB 1.489 12 residues pruned to eliminate duplicates Z: 12 21.686 2.023 0.553 0.875 1.000 0.909 CB 1.514 12 residues pruned to eliminate duplicates Z: 15 7.579 1.800 0.384 0.341 0.714 0.214 N 1.354 15 residues pruned to eliminate duplicates Z: 14 11.592 1.741 0.806 0.447 0.846 0.231 N 1.277 17 residues pruned to eliminate duplicates Z: 13 12.141 1.736 0.782 0.830 0.833 0.667 CB 1.023 13 residues pruned to eliminate duplicates Z: 8 9.282 1.815 0.902 0.445 0.857 0.571 CB 1.255 15 residues pruned to eliminate duplicates Z: 9 8.361 2.145 0.300 0.494 0.750 0.375 CB 1.422 9 residues pruned to eliminate duplicates Z: 14 14.972 2.063 0.530 0.558 0.769 0.538 CB 1.616 14 residues pruned to eliminate duplicates Z: 12 20.767 2.049 0.574 0.828 0.909 0.727 CB 1.608 20 residues pruned to eliminate duplicates Z: 15 18.486 1.957 0.530 0.851 0.929 0.857 CB 1.315 13 residues pruned to eliminate duplicates Z: 15 16.188 2.063 0.674 0.743 0.714 0.571 CB 1.411 15 residues pruned to eliminate duplicates Z: 15 16.101 1.983 0.588 0.794 0.857 0.714 CB 1.232 15 residues pruned to eliminate duplicates Z: 14 11.794 2.086 0.280 0.464 0.846 0.385 CB 1.503 11 residues pruned to eliminate duplicates Z: 8 13.123 1.774 0.812 0.670 1.000 0.286 CB 1.319 8 residues pruned to eliminate duplicates Z: 15 8.567 1.946 0.558 0.440 0.643 0.214 CB 1.250 12 residues pruned to eliminate duplicates Z: 16 20.375 1.991 0.447 0.718 0.933 0.733 O 1.606 20 residues pruned to eliminate duplicates Z: 6 4.778 1.762 0.477 0.203 0.800 0.400 O 1.460 5 residues pruned to eliminate duplicates Z: 11 14.214 1.878 0.354 0.825 0.900 0.600 N 1.482 11 residues pruned to eliminate duplicates Z: 11 10.713 1.819 0.532 0.639 0.900 0.500 N 1.186 11 residues pruned to eliminate duplicates Z: 11 12.638 1.870 0.622 0.710 0.900 0.400 CB 1.210 11 residues pruned to eliminate duplicates Z: 10 9.271 1.738 0.409 0.702 0.889 0.444 CB 1.182 10 residues pruned to eliminate duplicates Z: 10 15.655 1.959 0.535 0.710 1.000 0.778 CB 1.434 14 residues pruned to eliminate duplicates Z: 9 17.055 1.922 0.639 0.824 1.000 0.625 N 1.446 9 residues pruned to eliminate duplicates Z: 10 15.103 1.860 0.422 0.850 1.000 0.667 CB 1.410 10 residues pruned to eliminate duplicates Z: 9 7.239 1.695 0.705 0.520 0.750 0.250 CB 1.158 Z: 10 5.215 1.702 0.922 0.677 0.667 0.444 CB 0.677 14 residues pruned to eliminate duplicates Z: 11 15.179 1.982 0.649 0.769 0.900 0.500 CB 1.286 11 residues pruned to eliminate duplicates Z: 8 4.933 1.982 0.178 0.442 0.714 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 3.625 1.810 -0.026 0.328 0.778 0.444 CB 1.065 10 residues pruned to eliminate duplicates Z: 13 5.497 1.845 0.018 0.425 0.750 0.417 CB 1.217 9 residues pruned to eliminate duplicates 130 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 10 E: 11 F: 8 G: 12 H: 13 I: 13 J: 23 K: 19 CC for partial structure against native data = 12.25 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.725, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.758, Connect. = 0.666 for dens.mod. cycle 3 = 0.300, Contrast = 0.749, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.738, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.733, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.691 for dens.mod. cycle 8 = 0.300, Contrast = 0.723, Connect. = 0.693 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1587 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 320 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 26.086 2.187 0.573 0.908 1.000 0.917 CB 1.555 B: 14 16.914 2.018 0.401 0.776 0.923 0.615 O 1.408 14 residues pruned to eliminate duplicates C: 8 12.856 2.168 0.274 0.774 1.000 0.857 CB 1.380 D: 7 8.398 2.088 0.266 0.745 0.833 0.500 CB 1.250 7 residues pruned to eliminate duplicates E: 7 19.137 2.158 0.625 0.801 1.000 1.000 CB 1.713 8 residues pruned to eliminate duplicates F: 11 14.519 2.008 0.801 0.765 0.900 0.700 CB 1.115 G: 7 5.418 2.218 0.575 0.799 0.833 0.833 CB 0.585 H: 11 5.907 1.655 0.496 0.244 0.800 0.200 CB 1.269 I: 6 3.625 1.822 0.038 0.377 0.800 0.600 CB 1.222 J: 10 12.647 1.890 0.471 0.797 0.889 0.667 CB 1.315 K: 7 4.016 1.910 0.599 0.278 0.667 0.333 CB 1.035 L: 10 12.246 1.896 0.442 0.728 0.889 0.667 O 1.367 10 residues pruned to eliminate duplicates M: 7 15.939 2.307 0.545 0.658 0.833 0.667 CB 1.892 7 residues pruned to eliminate duplicates N: 12 13.038 1.832 0.438 0.771 0.818 0.545 N 1.435 O: 8 10.626 2.266 0.669 0.440 0.714 0.571 N 1.581 P: 8 3.062 1.959 0.917 0.221 0.429 0.429 CB 0.997 Q: 6 8.802 1.781 0.334 0.600 1.000 0.600 O 1.508 R: 9 5.181 1.733 0.535 0.615 0.875 0.375 CB 0.706 S: 10 15.500 2.104 0.250 0.883 1.000 0.889 CB 1.421 T: 10 3.523 1.701 0.122 0.332 0.667 0.333 CB 1.109 U: 7 4.263 1.788 0.193 0.683 0.667 0.667 N 1.034 V: 10 4.252 1.562 0.227 0.255 0.778 0.333 O 1.259 W: 7 8.490 1.984 0.137 0.813 1.000 0.667 CB 1.169 7 residues pruned to eliminate duplicates X: 8 5.975 1.701 0.548 0.443 0.714 0.429 CB 1.273 10 residues pruned to eliminate duplicates Y: 11 9.459 1.678 0.920 0.381 0.900 0.300 N 1.172 9 residues pruned to eliminate duplicates Z: 10 15.339 2.010 0.472 0.824 0.889 0.778 CB 1.470 10 residues pruned to eliminate duplicates Z: 11 8.977 2.036 0.432 0.378 0.800 0.200 CB 1.386 10 residues pruned to eliminate duplicates Z: 9 3.879 1.832 0.075 0.361 0.625 0.250 N 1.293 Z: 7 3.242 2.163 0.329 0.327 0.500 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 4.799 1.794 0.346 0.482 0.800 0.600 N 1.131 6 residues pruned to eliminate duplicates Z: 7 11.414 2.158 0.168 0.554 1.000 0.667 N 1.754 7 residues pruned to eliminate duplicates Z: 7 3.321 1.783 0.965 0.428 0.667 0.333 N 0.625 Z: 7 6.201 1.706 0.462 0.747 0.833 0.833 CB 0.976 7 residues pruned to eliminate duplicates 7 1.610 1.727 0.016 0.100 0.500 0.167 N 1.250 ? Z: 9 5.146 1.987 -0.055 0.874 0.875 0.625 CB 0.806 Z: 6 3.194 1.520 0.494 0.445 0.600 0.600 N 1.110 Z: 8 5.494 1.759 0.039 0.404 1.000 0.571 O 1.257 Z: 6 2.153 1.433 0.044 0.476 0.600 0.600 CB 1.099 Z: 10 3.434 1.369 0.144 0.434 0.778 0.333 N 1.006 6 1.497 1.633 0.345 0.394 0.600 0.600 CB 0.568 ? Z: 7 7.673 1.896 0.330 0.648 0.833 0.667 CB 1.298 Z: 6 6.233 1.991 0.321 0.561 0.800 0.400 CB 1.248 Z: 8 4.152 1.891 -0.007 0.628 0.857 0.571 CB 0.865 Z: 6 2.979 1.554 0.157 0.288 0.800 0.400 N 1.175 Z: 13 10.266 1.885 0.553 0.870 0.750 0.500 CB 0.985 13 residues pruned to eliminate duplicates Z: 6 2.302 1.115 0.299 0.659 1.000 0.800 CB 0.614 Z: 13 9.580 2.100 0.501 0.734 0.667 0.250 CB 1.066 13 residues pruned to eliminate duplicates Z: 6 3.670 1.555 0.332 0.567 0.600 0.600 CB 1.238 6 1.907 1.709 0.328 0.280 0.400 0.400 CB 1.204 ? Z: 13 4.855 1.770 -0.043 0.243 0.833 0.583 CB 1.336 6 residues pruned to eliminate duplicates Z: 6 3.241 1.753 0.503 0.331 0.600 0.200 N 1.103 Z: 8 5.535 1.893 0.545 0.308 0.714 0.286 N 1.240 Z: 7 4.977 1.886 0.420 0.507 0.667 0.333 CB 1.130 Z: 11 12.577 1.689 0.712 0.837 0.900 0.500 CB 1.142 Z: 7 7.977 1.742 0.752 0.348 0.833 0.500 O 1.509 Z: 8 2.255 1.544 0.268 0.306 0.714 0.571 N 0.756 Z: 8 4.065 1.881 0.209 0.244 0.714 0.286 N 1.271 Z: 8 8.625 2.190 0.608 0.770 0.714 0.571 CB 1.021 8 residues pruned to eliminate duplicates 6 1.183 1.460 0.399 0.228 0.400 0.400 N 0.890 ? Z: 7 4.239 1.492 0.296 0.490 0.833 0.667 CB 1.084 Z: 9 11.028 1.982 0.453 0.616 1.000 0.750 O 1.213 9 residues pruned to eliminate duplicates Z: 6 3.486 1.324 0.183 0.470 1.000 0.200 CB 1.026 Z: 6 3.021 1.223 0.227 0.797 1.000 0.800 O 0.694 Z: 11 4.365 1.764 0.650 0.246 0.500 0.100 N 1.272 11 residues pruned to eliminate duplicates Z: 8 5.133 1.358 0.340 0.503 1.000 0.571 CB 1.063 7 residues pruned to eliminate duplicates Z: 7 2.362 1.315 0.377 0.240 0.833 0.500 N 0.864 Z: 6 3.269 1.492 0.203 0.332 0.800 0.400 N 1.224 Z: 8 6.791 2.004 0.419 0.614 0.714 0.286 CB 1.134 8 residues pruned to eliminate duplicates 7 1.840 1.369 0.749 0.083 0.500 0.500 N 1.076 ? Z: 6 3.512 1.598 0.254 0.641 0.600 0.400 O 1.145 Using tripeptides from previous cycle as seeds Z: 7 10.291 1.765 0.350 0.888 1.000 1.000 O 1.271 Z: 9 6.280 1.658 0.076 0.637 0.875 0.500 O 1.250 13 residues pruned to eliminate duplicates Z: 9 10.941 1.747 0.222 0.877 1.000 0.750 CB 1.316 9 residues pruned to eliminate duplicates Z: 9 9.608 1.648 0.544 0.736 0.875 0.750 CB 1.235 9 residues pruned to eliminate duplicates Z: 8 12.212 1.856 0.215 0.849 1.000 0.857 CB 1.518 8 residues pruned to eliminate duplicates Z: 9 6.551 1.715 0.049 0.649 1.000 0.750 CB 1.120 9 residues pruned to eliminate duplicates Z: 6 5.191 1.828 0.163 0.478 0.800 0.200 O 1.396 3 residues pruned to eliminate duplicates Z: 10 11.426 1.790 0.427 0.792 0.889 0.889 O 1.299 10 residues pruned to eliminate duplicates Z: 20 9.255 1.629 0.389 0.407 0.842 0.474 CB 1.228 15 residues pruned to eliminate duplicates Z: 12 11.497 1.831 0.355 0.814 0.909 0.636 CB 1.170 12 residues pruned to eliminate duplicates Z: 12 13.257 1.880 0.320 0.737 0.909 0.818 CB 1.433 19 residues pruned to eliminate duplicates Z: 9 12.238 1.858 0.244 0.860 1.000 1.000 O 1.376 9 residues pruned to eliminate duplicates Z: 10 13.418 2.053 0.083 0.863 1.000 0.889 CB 1.476 10 residues pruned to eliminate duplicates Z: 12 6.213 1.720 0.193 0.681 0.727 0.364 N 1.062 12 residues pruned to eliminate duplicates Z: 8 7.643 2.005 0.618 0.536 0.857 0.143 CB 1.003 Z: 6 3.193 1.593 0.831 0.153 0.600 0.000 O 1.250 5 residues pruned to eliminate duplicates Z: 6 6.451 1.439 0.714 0.808 0.800 0.600 O 1.118 Z: 6 9.605 1.539 0.829 0.804 1.000 0.400 CB 1.170 Z: 6 5.403 1.562 0.234 0.769 0.800 0.400 CB 1.236 12 residues pruned to eliminate duplicates Z: 6 4.422 1.698 0.144 0.650 0.800 0.600 O 1.106 Z: 6 10.855 1.844 0.591 0.833 1.000 0.400 CB 1.241 9 residues pruned to eliminate duplicates Z: 13 17.092 2.025 0.321 0.805 1.000 0.667 CB 1.413 20 residues pruned to eliminate duplicates Z: 11 21.939 2.201 0.432 0.877 1.000 0.700 CB 1.599 12 residues pruned to eliminate duplicates Z: 12 20.578 2.177 0.407 0.876 0.909 0.636 CB 1.618 12 residues pruned to eliminate duplicates Z: 10 21.651 2.213 0.599 0.894 1.000 0.778 CB 1.463 10 residues pruned to eliminate duplicates Z: 10 21.432 2.255 0.544 0.881 1.000 1.000 CB 1.486 10 residues pruned to eliminate duplicates Z: 10 8.472 2.037 0.295 0.453 0.667 0.556 CB 1.684 10 residues pruned to eliminate duplicates Z: 8 16.299 2.206 0.651 0.640 0.857 0.714 CB 1.731 8 residues pruned to eliminate duplicates Z: 9 10.307 2.004 0.410 0.754 0.875 0.750 CB 1.175 9 residues pruned to eliminate duplicates Z: 9 13.712 2.332 0.355 0.575 0.750 0.625 CB 1.903 10 residues pruned to eliminate duplicates Z: 8 17.781 2.403 0.373 0.797 0.857 0.571 CB 1.833 8 residues pruned to eliminate duplicates Z: 10 15.520 2.283 0.486 0.619 0.889 0.444 N 1.533 10 residues pruned to eliminate duplicates Z: 12 29.538 2.425 0.409 0.834 1.000 0.818 CB 1.954 12 residues pruned to eliminate duplicates Z: 14 23.325 2.210 0.239 0.883 1.000 0.923 CB 1.708 14 residues pruned to eliminate duplicates Z: 15 15.255 2.032 0.393 0.643 0.857 0.714 CB 1.470 15 residues pruned to eliminate duplicates Z: 13 24.603 2.303 0.480 0.859 0.917 0.750 CB 1.672 13 residues pruned to eliminate duplicates Z: 13 24.560 2.152 0.724 0.803 0.917 0.750 CB 1.600 13 residues pruned to eliminate duplicates Z: 13 31.389 2.346 0.575 0.849 1.000 0.750 N 1.818 13 residues pruned to eliminate duplicates Z: 7 11.511 1.768 0.967 0.689 0.833 0.500 O 1.363 7 residues pruned to eliminate duplicates Z: 15 25.106 2.092 0.533 0.894 1.000 0.857 CB 1.501 15 residues pruned to eliminate duplicates Z: 9 8.313 1.877 0.210 0.526 0.875 0.500 N 1.442 7 residues pruned to eliminate duplicates Z: 11 7.992 1.887 0.468 0.532 0.700 0.200 CB 1.263 8 residues pruned to eliminate duplicates Z: 10 24.492 2.128 0.983 0.821 0.889 0.444 N 1.649 12 residues pruned to eliminate duplicates Z: 10 26.758 2.037 1.003 0.890 1.000 0.889 CB 1.573 10 residues pruned to eliminate duplicates Z: 13 25.956 2.102 0.620 0.894 1.000 0.833 CB 1.579 10 residues pruned to eliminate duplicates Z: 11 17.696 1.987 0.540 0.760 0.900 0.600 CB 1.613 11 residues pruned to eliminate duplicates Z: 8 18.026 2.177 0.667 0.767 0.857 0.714 N 1.729 8 residues pruned to eliminate duplicates Z: 12 18.400 1.973 0.597 0.744 0.909 0.727 CB 1.557 12 residues pruned to eliminate duplicates Z: 13 19.453 2.005 0.629 0.768 0.833 0.667 CB 1.626 13 residues pruned to eliminate duplicates Z: 12 15.757 2.106 0.345 0.739 0.818 0.727 CB 1.654 12 residues pruned to eliminate duplicates Z: 6 2.002 1.504 -0.024 0.336 0.800 0.200 O 0.912 Z: 9 10.591 1.916 0.580 0.713 0.875 0.625 CB 1.166 10 residues pruned to eliminate duplicates Z: 12 10.256 1.732 0.607 0.793 0.818 0.636 CB 1.050 12 residues pruned to eliminate duplicates Z: 8 6.411 1.825 0.637 0.493 0.857 0.571 CB 0.953 8 residues pruned to eliminate duplicates Z: 11 3.790 1.804 0.115 0.302 0.700 0.400 CB 1.061 11 residues pruned to eliminate duplicates Z: 11 5.272 1.968 0.355 0.388 0.700 0.400 CB 1.006 11 residues pruned to eliminate duplicates Z: 12 6.926 1.747 0.597 0.386 0.636 0.455 CB 1.327 12 residues pruned to eliminate duplicates Z: 19 14.594 1.982 0.498 0.492 0.889 0.556 CB 1.314 32 residues pruned to eliminate duplicates Z: 12 14.550 2.157 0.430 0.823 0.727 0.455 CB 1.478 22 residues pruned to eliminate duplicates Z: 12 12.689 2.003 0.393 0.785 0.909 0.636 CB 1.174 12 residues pruned to eliminate duplicates Z: 20 13.521 1.951 0.542 0.625 0.789 0.737 CB 1.161 16 residues pruned to eliminate duplicates Z: 18 11.434 1.831 0.370 0.755 0.706 0.647 CB 1.248 19 residues pruned to eliminate duplicates Z: 15 18.172 1.937 0.426 0.843 0.929 0.857 CB 1.410 15 residues pruned to eliminate duplicates Z: 14 11.278 2.035 0.298 0.549 0.846 0.538 CB 1.334 12 residues pruned to eliminate duplicates Z: 17 12.778 1.808 0.295 0.754 0.875 0.375 CB 1.244 17 residues pruned to eliminate duplicates Z: 11 4.145 1.781 0.422 0.253 0.700 0.400 CB 0.982 10 residues pruned to eliminate duplicates Z: 9 9.293 1.883 0.222 0.748 0.875 0.625 O 1.309 9 residues pruned to eliminate duplicates Z: 11 13.156 1.818 0.469 0.833 1.000 0.700 CB 1.168 11 residues pruned to eliminate duplicates Z: 11 14.768 1.782 0.479 0.865 1.000 0.800 CB 1.298 11 residues pruned to eliminate duplicates Z: 7 7.156 1.805 0.297 0.659 0.833 0.500 O 1.292 7 residues pruned to eliminate duplicates Z: 10 9.640 1.738 0.158 0.749 1.000 0.667 CB 1.278 9 residues pruned to eliminate duplicates Z: 12 12.736 1.785 0.616 0.747 0.818 0.727 N 1.305 10 residues pruned to eliminate duplicates Z: 11 12.364 1.768 1.044 0.877 1.000 0.600 CB 0.786 12 residues pruned to eliminate duplicates Z: 6 3.544 1.541 1.186 0.755 1.000 0.600 CB 0.375 Z: 11 10.601 1.936 0.393 0.577 0.900 0.400 CB 1.282 14 residues pruned to eliminate duplicates 6 1.633 1.476 0.323 0.272 0.800 0.400 CB 0.605 ? 129 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 9 E: 11 F: 9 G: 6 H: 12 I: 13 J: 13 K: 21 L: 13 CC for partial structure against native data = 12.96 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.544, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.648, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.702, Connect. = 0.677 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.683 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.688 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.696, Connect. = 0.695 for dens.mod. cycle 9 = 0.300, Contrast = 0.693, Connect. = 0.697 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1550 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 332 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 23.534 2.372 0.169 0.915 1.000 0.909 O 1.809 B: 10 9.313 1.957 0.629 0.723 0.889 0.778 CB 0.896 C: 13 16.413 2.061 0.265 0.815 1.000 0.667 CB 1.382 9 residues pruned to eliminate duplicates D: 9 4.160 1.821 0.454 0.188 0.750 0.375 CB 1.076 E: 15 15.707 1.915 0.375 0.824 0.929 0.714 CB 1.296 F: 11 21.377 2.152 0.544 0.831 0.900 0.600 CB 1.699 G: 13 17.538 2.180 0.341 0.854 1.000 0.833 CB 1.279 14 residues pruned to eliminate duplicates H: 11 17.737 2.097 0.206 0.849 1.000 0.800 CB 1.643 I: 20 19.023 2.152 0.454 0.643 0.895 0.737 CB 1.363 14 residues pruned to eliminate duplicates J: 6 2.359 1.677 0.100 0.633 0.600 0.400 CB 0.842 6 residues pruned to eliminate duplicates K: 8 9.454 2.198 0.297 0.805 1.000 0.714 CB 0.961 L: 10 10.014 2.121 0.584 0.826 0.889 0.667 CB 0.843 8 residues pruned to eliminate duplicates M: 14 26.317 2.228 0.634 0.870 0.923 0.769 CB 1.586 12 residues pruned to eliminate duplicates N: 12 16.951 1.974 0.496 0.812 0.909 0.909 CB 1.451 O: 16 18.584 2.097 0.304 0.814 0.933 0.800 CB 1.431 16 residues pruned to eliminate duplicates P: 9 6.699 1.864 0.149 0.725 0.875 0.500 O 1.031 Q: 16 17.314 2.042 0.334 0.854 1.000 0.867 CB 1.212 16 residues pruned to eliminate duplicates R: 9 7.300 2.164 0.330 0.583 0.875 0.375 CB 0.946 S: 14 14.450 2.048 0.598 0.637 0.923 0.615 CB 1.168 14 residues pruned to eliminate duplicates T: 13 27.184 2.203 0.620 0.896 1.000 0.917 CB 1.574 11 residues pruned to eliminate duplicates U: 13 5.451 1.884 0.299 0.292 0.833 0.417 CB 0.974 V: 12 11.066 1.882 0.157 0.844 0.909 0.545 CB 1.254 11 residues pruned to eliminate duplicates W: 10 11.149 2.178 0.307 0.805 0.889 0.556 CB 1.125 X: 16 20.113 1.885 0.466 0.853 0.933 0.733 N 1.488 16 residues pruned to eliminate duplicates Y: 9 7.573 1.655 0.257 0.791 1.000 0.750 CB 0.998 Z: 12 16.393 2.211 0.362 0.811 0.818 0.727 CB 1.531 12 residues pruned to eliminate duplicates Z: 7 8.751 1.840 0.209 0.514 1.000 0.667 CB 1.584 Z: 10 18.462 2.130 0.336 0.913 1.000 1.000 CB 1.531 10 residues pruned to eliminate duplicates Z: 6 7.490 1.744 0.355 0.571 1.000 0.600 N 1.323 5 residues pruned to eliminate duplicates Z: 11 14.311 1.932 0.526 0.755 0.900 0.600 CB 1.359 11 residues pruned to eliminate duplicates Z: 11 14.309 1.965 0.163 0.853 1.000 0.900 CB 1.464 11 residues pruned to eliminate duplicates Z: 12 12.143 1.753 0.371 0.796 0.909 0.636 CB 1.293 11 residues pruned to eliminate duplicates Z: 8 4.549 1.626 -0.090 0.579 1.000 0.429 CB 1.078 Z: 10 14.169 2.030 0.268 0.891 1.000 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 15 18.438 2.174 0.525 0.811 0.857 0.714 CB 1.323 15 residues pruned to eliminate duplicates Z: 11 9.811 1.762 0.340 0.772 0.800 0.800 O 1.291 11 residues pruned to eliminate duplicates Z: 6 3.264 1.671 0.350 0.329 0.800 0.400 CB 0.975 Z: 11 7.403 2.155 0.060 0.817 1.000 0.900 CB 0.778 Z: 6 3.099 1.680 0.072 0.471 0.600 0.400 CB 1.321 Z: 12 21.651 2.176 0.785 0.894 0.909 0.727 CB 1.326 12 residues pruned to eliminate duplicates Z: 13 10.804 1.979 0.563 0.786 0.833 0.667 CB 0.941 9 residues pruned to eliminate duplicates Z: 11 7.170 2.126 -0.033 0.806 1.000 0.800 CB 0.844 11 residues pruned to eliminate duplicates Z: 10 17.055 2.136 0.197 0.896 1.000 1.000 CB 1.592 10 residues pruned to eliminate duplicates Z: 16 16.701 1.910 0.503 0.830 0.933 0.800 N 1.210 16 residues pruned to eliminate duplicates Z: 9 5.217 1.754 0.298 0.263 0.750 0.375 CB 1.416 5 residues pruned to eliminate duplicates Z: 8 6.194 2.085 0.289 0.704 1.000 0.429 CB 0.723 Z: 12 10.841 1.982 0.125 0.845 0.818 0.818 CB 1.332 12 residues pruned to eliminate duplicates 8 1.948 1.604 0.626 0.211 0.714 0.429 CB 0.556 ? Z: 16 11.154 1.937 0.528 0.787 0.800 0.600 CB 0.944 16 residues pruned to eliminate duplicates Z: 18 11.763 1.888 0.671 0.458 0.882 0.412 CB 1.069 18 residues pruned to eliminate duplicates Z: 8 3.589 1.643 0.216 0.245 0.714 0.286 CB 1.276 Z: 8 3.398 1.513 0.352 0.425 0.714 0.571 CB 0.950 7 residues pruned to eliminate duplicates Z: 12 7.315 1.773 0.328 0.366 0.909 0.273 CB 1.190 Z: 9 12.179 1.846 0.443 0.871 0.875 0.875 O 1.347 Z: 8 8.124 1.709 0.418 0.623 1.000 0.714 CB 1.129 Z: 6 2.626 1.709 0.091 0.380 0.600 0.400 CB 1.194 Z: 8 7.964 1.918 0.398 0.428 0.857 0.571 O 1.412 Z: 11 22.050 2.147 0.474 0.873 1.000 0.800 CB 1.605 12 residues pruned to eliminate duplicates Z: 11 4.566 1.900 0.419 0.317 0.600 0.300 CB 1.092 12 residues pruned to eliminate duplicates Z: 14 10.726 1.992 0.061 0.864 0.923 0.769 CB 1.118 31 residues pruned to eliminate duplicates Z: 7 9.626 1.918 0.521 0.610 1.000 0.833 CB 1.214 7 residues pruned to eliminate duplicates Z: 10 5.880 1.849 -0.019 0.663 0.778 0.667 CB 1.194 10 residues pruned to eliminate duplicates Z: 14 13.686 1.930 0.223 0.655 1.000 0.692 CB 1.392 14 residues pruned to eliminate duplicates Z: 6 2.549 1.517 -0.328 0.583 1.000 0.600 CB 1.033 Z: 9 16.114 1.987 0.424 0.861 1.000 0.875 N 1.479 9 residues pruned to eliminate duplicates Z: 6 2.914 1.502 0.528 0.289 0.600 0.400 O 1.199 Z: 18 4.848 1.758 0.289 0.237 0.647 0.294 CB 1.089 18 residues pruned to eliminate duplicates 6 1.975 1.539 -0.391 0.583 0.800 0.600 O 1.087 ? Z: 6 3.177 1.701 -0.177 0.583 1.000 0.600 CB 0.937 7 residues pruned to eliminate duplicates Z: 11 16.716 2.141 0.396 0.796 0.900 0.600 O 1.517 11 residues pruned to eliminate duplicates Z: 16 19.770 2.113 0.454 0.717 0.867 0.800 CB 1.575 16 residues pruned to eliminate duplicates Z: 13 19.413 2.021 0.752 0.752 1.000 0.833 CB 1.264 13 residues pruned to eliminate duplicates Z: 13 3.585 1.492 0.679 0.147 0.667 0.417 CB 0.958 13 residues pruned to eliminate duplicates Z: 10 10.363 2.052 0.288 0.834 0.889 0.778 CB 1.103 10 residues pruned to eliminate duplicates Z: 8 6.045 2.007 0.181 0.871 1.000 1.000 CB 0.703 Z: 13 10.494 2.004 0.084 0.677 0.917 0.667 CB 1.293 13 residues pruned to eliminate duplicates Z: 6 4.894 1.632 0.597 0.322 1.000 0.200 N 1.022 7 1.891 2.077 -0.017 0.786 1.000 0.833 CB 0.294 ? Z: 12 3.951 1.683 0.059 0.473 0.818 0.545 CB 0.839 12 residues pruned to eliminate duplicates Z: 6 2.315 1.419 0.657 0.253 0.800 0.400 N 0.731 7 1.205 1.641 0.254 0.083 0.333 0.167 N 1.229 ? Z: 7 2.068 1.621 0.045 0.233 0.833 0.500 CB 0.815 Z: 9 16.983 1.814 0.696 0.869 1.000 0.625 N 1.425 9 residues pruned to eliminate duplicates Z: 8 2.821 1.439 1.309 0.336 0.571 0.286 CB 0.672 Z: 6 3.698 1.697 0.013 0.245 1.000 0.800 CB 1.292 8 1.938 1.465 -0.083 0.271 0.714 0.571 CB 0.990 ? 6 1.144 1.359 0.262 0.100 0.600 0.400 CB 0.829 ? Z: 11 14.653 2.040 0.399 0.780 0.900 0.600 O 1.410 11 residues pruned to eliminate duplicates Z: 9 4.238 1.697 0.306 0.403 0.625 0.625 N 1.198 Z: 13 10.099 2.144 0.484 0.809 1.000 0.833 CB 0.700 7 residues pruned to eliminate duplicates Z: 12 9.582 1.780 0.740 0.410 0.727 0.182 CB 1.410 12 residues pruned to eliminate duplicates Z: 15 4.498 1.474 0.327 0.204 0.786 0.500 N 1.111 8 residues pruned to eliminate duplicates Z: 7 2.542 1.581 0.647 0.249 0.667 0.667 N 0.798 Z: 6 8.768 1.507 0.759 0.673 1.000 0.400 O 1.261 Z: 8 4.463 1.715 0.665 0.341 0.714 0.429 CB 0.983 Using tripeptides from previous cycle as seeds Z: 17 12.974 2.000 0.046 0.600 0.938 0.625 CB 1.504 17 residues pruned to eliminate duplicates Z: 18 10.232 1.917 0.269 0.576 0.706 0.471 N 1.344 18 residues pruned to eliminate duplicates Z: 6 3.957 1.835 -0.119 0.398 0.800 0.400 O 1.523 5 residues pruned to eliminate duplicates Z: 12 11.207 1.636 0.232 0.892 1.000 0.818 N 1.204 10 residues pruned to eliminate duplicates Z: 9 16.189 1.959 0.290 0.922 1.000 1.000 CB 1.593 9 residues pruned to eliminate duplicates Z: 10 13.323 1.844 0.277 0.863 1.000 1.000 CB 1.383 12 residues pruned to eliminate duplicates Z: 8 13.500 1.846 0.595 0.865 1.000 0.714 CB 1.270 8 residues pruned to eliminate duplicates Z: 9 18.291 2.012 0.451 0.877 1.000 0.875 N 1.609 9 residues pruned to eliminate duplicates Z: 10 14.281 1.841 0.272 0.855 1.000 0.778 CB 1.501 9 residues pruned to eliminate duplicates Z: 8 8.476 1.576 0.569 0.764 1.000 0.714 CB 1.024 8 residues pruned to eliminate duplicates Z: 14 14.890 1.879 0.453 0.783 0.923 0.923 CB 1.278 13 residues pruned to eliminate duplicates Z: 11 11.921 1.961 0.255 0.846 0.900 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 12 19.125 2.033 0.541 0.792 0.909 0.636 CB 1.568 12 residues pruned to eliminate duplicates Z: 13 11.544 1.978 0.171 0.664 0.917 0.750 CB 1.349 13 residues pruned to eliminate duplicates Z: 11 18.704 2.223 0.240 0.858 1.000 0.700 CB 1.580 11 residues pruned to eliminate duplicates Z: 12 18.157 2.013 0.430 0.885 1.000 0.636 CB 1.373 12 residues pruned to eliminate duplicates Z: 12 16.221 2.064 0.268 0.736 1.000 0.909 CB 1.512 12 residues pruned to eliminate duplicates Z: 10 19.666 2.226 0.257 0.892 1.000 0.889 CB 1.683 10 residues pruned to eliminate duplicates Z: 13 13.304 1.951 0.245 0.768 0.917 0.833 CB 1.361 13 residues pruned to eliminate duplicates Z: 10 7.678 2.092 0.591 0.429 0.778 0.222 CB 1.064 8 residues pruned to eliminate duplicates Z: 8 8.619 1.776 0.492 0.583 0.857 0.429 CB 1.324 6 residues pruned to eliminate duplicates Z: 6 5.540 1.891 0.436 0.691 0.600 0.600 CB 1.276 6 residues pruned to eliminate duplicates Z: 8 4.284 1.803 0.413 0.421 0.571 0.286 CB 1.208 8 residues pruned to eliminate duplicates Z: 9 5.115 1.545 0.752 0.488 0.625 0.375 CB 1.082 9 residues pruned to eliminate duplicates Z: 9 8.939 2.206 0.093 0.450 0.750 0.375 N 1.840 9 residues pruned to eliminate duplicates Z: 10 7.943 2.028 0.074 0.469 0.889 0.556 CB 1.411 10 residues pruned to eliminate duplicates Z: 12 10.812 2.145 0.120 0.722 0.909 0.636 CB 1.221 12 residues pruned to eliminate duplicates Z: 10 13.881 2.180 0.183 0.755 1.000 0.778 CB 1.430 10 residues pruned to eliminate duplicates Z: 14 11.451 2.112 0.175 0.699 0.846 0.692 CB 1.261 14 residues pruned to eliminate duplicates Z: 8 17.404 2.358 0.542 0.865 1.000 0.857 CB 1.326 9 residues pruned to eliminate duplicates Z: 10 15.154 2.115 0.571 0.826 0.889 0.889 CB 1.290 10 residues pruned to eliminate duplicates Z: 8 12.419 2.410 0.374 0.745 0.857 0.857 CB 1.329 8 residues pruned to eliminate duplicates Z: 15 15.130 1.925 0.221 0.849 1.000 0.857 CB 1.276 14 residues pruned to eliminate duplicates Z: 12 20.705 2.274 0.378 0.890 1.000 0.909 CB 1.433 15 residues pruned to eliminate duplicates Z: 13 30.337 2.406 0.361 0.938 1.000 1.000 CB 1.860 23 residues pruned to eliminate duplicates Z: 14 22.027 2.275 0.357 0.808 0.923 0.846 CB 1.638 14 residues pruned to eliminate duplicates Z: 10 12.836 2.231 0.536 0.639 0.778 0.556 CB 1.409 10 residues pruned to eliminate duplicates Z: 10 15.740 2.208 0.263 0.670 0.889 0.667 N 1.809 10 residues pruned to eliminate duplicates Z: 14 28.092 2.309 0.620 0.823 0.923 0.692 CB 1.706 14 residues pruned to eliminate duplicates Z: 14 25.351 2.287 0.370 0.769 1.000 0.923 CB 1.769 14 residues pruned to eliminate duplicates Z: 14 24.555 2.339 0.459 0.740 0.923 0.692 CB 1.744 14 residues pruned to eliminate duplicates Z: 15 22.540 2.239 0.401 0.839 0.929 0.643 CB 1.544 15 residues pruned to eliminate duplicates Z: 15 19.469 2.234 0.373 0.786 0.857 0.857 CB 1.538 15 residues pruned to eliminate duplicates Z: 13 5.115 1.828 0.589 0.207 0.583 0.250 CB 1.233 13 residues pruned to eliminate duplicates Z: 7 12.172 2.076 0.818 0.713 0.833 0.333 N 1.303 7 residues pruned to eliminate duplicates Z: 14 17.212 2.096 0.526 0.739 0.769 0.615 O 1.566 14 residues pruned to eliminate duplicates Z: 10 22.085 2.259 0.530 0.666 1.000 0.667 CB 1.827 10 residues pruned to eliminate duplicates Z: 16 17.800 2.104 0.375 0.605 0.867 0.533 N 1.659 19 residues pruned to eliminate duplicates Z: 12 23.181 2.167 0.532 0.793 0.909 0.818 CB 1.792 12 residues pruned to eliminate duplicates Z: 13 10.033 1.996 0.462 0.487 0.667 0.417 CB 1.509 13 residues pruned to eliminate duplicates Z: 13 16.000 1.985 0.441 0.695 0.917 0.417 CB 1.475 13 residues pruned to eliminate duplicates Z: 14 18.150 2.176 0.314 0.773 0.923 0.692 CB 1.498 14 residues pruned to eliminate duplicates Z: 15 23.161 2.096 0.456 0.819 1.000 0.786 CB 1.538 15 residues pruned to eliminate duplicates Z: 16 15.682 2.002 0.266 0.668 0.867 0.400 CB 1.578 16 residues pruned to eliminate duplicates Z: 13 19.087 2.092 0.406 0.822 0.917 0.833 CB 1.546 13 residues pruned to eliminate duplicates Z: 14 18.623 2.130 0.309 0.755 0.923 0.692 CB 1.599 14 residues pruned to eliminate duplicates Z: 10 6.182 2.001 0.193 0.373 0.889 0.111 CB 1.112 Z: 17 20.176 2.030 0.576 0.836 0.875 0.625 CB 1.348 32 residues pruned to eliminate duplicates Z: 16 20.941 2.080 0.292 0.858 1.000 0.867 CB 1.481 16 residues pruned to eliminate duplicates Z: 8 11.577 2.069 0.709 0.628 0.714 0.429 N 1.537 8 residues pruned to eliminate duplicates Z: 20 15.795 2.007 0.550 0.569 0.842 0.526 CB 1.294 20 residues pruned to eliminate duplicates Z: 20 19.294 2.196 0.288 0.591 0.895 0.684 CB 1.603 20 residues pruned to eliminate duplicates Z: 23 17.267 2.046 0.394 0.586 0.909 0.500 CB 1.308 23 residues pruned to eliminate duplicates Z: 24 14.601 1.966 0.499 0.400 0.783 0.522 CB 1.467 19 residues pruned to eliminate duplicates Z: 14 21.632 2.157 0.471 0.867 1.000 0.923 CB 1.383 14 residues pruned to eliminate duplicates Z: 22 20.838 2.105 0.459 0.633 0.905 0.667 CB 1.444 17 residues pruned to eliminate duplicates Z: 17 22.494 1.997 0.620 0.811 0.938 0.750 CB 1.415 17 residues pruned to eliminate duplicates Z: 20 25.134 2.196 0.571 0.700 1.000 0.737 CB 1.393 24 residues pruned to eliminate duplicates Z: 17 19.718 1.992 0.464 0.806 0.938 0.812 CB 1.380 17 residues pruned to eliminate duplicates Z: 16 15.984 2.205 0.397 0.507 0.867 0.600 CB 1.535 15 residues pruned to eliminate duplicates Z: 6 10.269 1.956 0.717 0.675 0.800 0.400 CB 1.456 6 residues pruned to eliminate duplicates Z: 10 6.091 1.832 0.191 0.816 0.778 0.667 CB 0.909 10 residues pruned to eliminate duplicates Z: 12 9.757 1.745 0.446 0.685 0.909 0.636 CB 1.083 12 residues pruned to eliminate duplicates Z: 12 13.208 1.879 0.284 0.769 1.000 0.818 CB 1.301 11 residues pruned to eliminate duplicates Z: 9 14.846 2.046 0.448 0.867 1.000 0.750 CB 1.295 11 residues pruned to eliminate duplicates Z: 10 13.310 1.958 0.216 0.843 1.000 1.000 CB 1.387 10 residues pruned to eliminate duplicates Z: 12 15.881 2.012 0.354 0.858 0.909 0.818 CB 1.423 12 residues pruned to eliminate duplicates Z: 7 7.289 2.107 0.443 0.689 0.667 0.333 N 1.235 7 residues pruned to eliminate duplicates Z: 13 11.453 1.985 0.411 0.610 0.750 0.500 CB 1.417 13 residues pruned to eliminate duplicates Z: 7 9.847 1.913 0.528 0.792 0.833 0.500 CB 1.278 7 residues pruned to eliminate duplicates Z: 12 11.896 1.995 0.294 0.783 0.818 0.636 CB 1.323 12 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 15 E: 7 F: 10 G: 12 H: 8 I: 12 J: 13 K: 14 L: 22 M: 12 CC for partial structure against native data = 14.11 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.701, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.737, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.727, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.722, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.716, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.711, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.691 for dens.mod. cycle 8 = 0.300, Contrast = 0.701, Connect. = 0.693 for dens.mod. cycle 9 = 0.300, Contrast = 0.696, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1569 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 305 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 13.544 1.832 0.529 0.898 0.917 0.750 CB 1.089 B: 8 11.060 2.157 0.217 0.866 1.000 0.714 CB 1.166 C: 15 19.869 1.889 0.503 0.886 1.000 0.857 CB 1.349 13 residues pruned to eliminate duplicates D: 8 16.622 2.140 0.835 0.530 0.857 0.571 CB 1.811 8 residues pruned to eliminate duplicates E: 10 9.616 1.889 0.235 0.667 0.889 0.444 O 1.324 F: 12 12.090 1.983 0.532 0.801 1.000 0.818 CB 0.922 G: 8 3.113 1.855 0.776 0.306 0.571 0.286 CB 0.775 H: 11 21.714 2.244 0.476 0.769 1.000 0.800 CB 1.634 I: 6 7.504 1.971 0.304 0.837 0.800 0.800 CB 1.220 J: 8 13.749 2.202 0.711 0.592 0.714 0.429 CB 1.768 9 residues pruned to eliminate duplicates K: 6 7.010 1.692 0.685 0.276 1.000 0.800 O 1.416 L: 7 5.138 1.879 0.286 0.298 0.833 0.500 O 1.306 M: 12 6.702 1.801 0.349 0.363 0.818 0.364 O 1.177 12 residues pruned to eliminate duplicates N: 19 10.629 1.754 0.494 0.443 0.778 0.500 CB 1.303 19 residues pruned to eliminate duplicates O: 6 7.487 2.143 0.375 0.739 1.000 0.600 CB 0.917 P: 6 5.750 1.999 0.265 0.747 0.800 0.600 CB 1.019 Q: 12 14.910 2.282 0.214 0.902 1.000 0.818 CB 1.157 R: 7 9.404 1.874 0.639 0.711 0.833 0.667 CB 1.239 S: 6 4.837 1.961 0.466 0.493 0.800 0.600 CB 0.947 6 0.698 2.043 -0.305 0.418 0.400 0.400 CB 0.599 ? T: 6 4.516 2.208 -0.325 0.725 1.000 0.800 CB 1.107 U: 9 20.904 2.322 0.238 0.917 1.000 1.000 CB 1.815 8 residues pruned to eliminate duplicates V: 8 3.183 1.649 0.226 0.385 0.714 0.429 CB 0.941 W: 12 17.906 2.172 0.387 0.896 1.000 1.000 CB 1.285 8 residues pruned to eliminate duplicates X: 7 3.362 1.385 0.772 0.390 0.667 0.333 N 0.943 Y: 11 10.912 2.187 0.176 0.841 1.000 0.800 CB 1.000 11 residues pruned to eliminate duplicates Z: 10 4.390 1.593 0.149 0.272 0.778 0.556 O 1.332 Z: 6 4.264 1.397 0.267 0.664 1.000 0.400 N 0.926 Z: 7 4.190 1.807 0.346 0.285 0.667 0.500 O 1.343 Z: 11 14.125 1.980 0.167 0.864 1.000 0.900 CB 1.418 Z: 8 5.102 1.586 0.625 0.333 0.714 0.571 N 1.257 Z: 9 6.923 1.741 0.768 0.813 1.000 0.875 CB 0.606 Z: 6 9.965 2.004 0.857 0.516 0.800 0.400 N 1.473 6 residues pruned to eliminate duplicates Z: 10 8.829 1.858 0.232 0.829 1.000 0.889 CB 0.968 6 residues pruned to eliminate duplicates Z: 16 20.537 1.858 0.469 0.821 1.000 0.933 CB 1.470 15 residues pruned to eliminate duplicates Z: 15 17.894 1.996 0.718 0.855 0.929 0.786 CB 1.108 16 residues pruned to eliminate duplicates Z: 6 8.942 2.236 0.214 0.722 1.000 0.800 CB 1.206 12 residues pruned to eliminate duplicates Z: 9 3.666 1.577 0.646 0.410 0.750 0.500 CB 0.732 Z: 9 6.094 1.945 0.000 0.825 1.000 0.875 CB 0.836 Z: 9 4.540 1.754 0.268 0.276 0.625 0.375 CB 1.488 7 residues pruned to eliminate duplicates Z: 7 2.969 1.383 0.253 0.385 0.667 0.500 CB 1.186 Z: 16 9.781 1.867 0.407 0.843 0.933 0.800 CB 0.767 9 residues pruned to eliminate duplicates Z: 10 14.274 2.086 0.422 0.774 0.889 0.556 CB 1.416 Z: 7 3.917 1.604 0.202 0.397 0.833 0.500 CB 1.110 Z: 9 15.354 1.925 0.505 0.877 1.000 1.000 CB 1.362 9 residues pruned to eliminate duplicates Z: 14 21.944 1.906 0.755 0.877 1.000 0.846 CB 1.322 14 residues pruned to eliminate duplicates Z: 9 7.130 2.160 0.145 0.804 0.875 0.750 CB 0.893 9 residues pruned to eliminate duplicates Z: 13 8.699 2.015 0.137 0.804 0.917 0.750 CB 0.917 9 residues pruned to eliminate duplicates Z: 12 7.693 2.014 0.261 0.580 0.909 0.545 CB 0.930 12 residues pruned to eliminate duplicates 6 1.097 1.342 0.107 0.278 0.600 0.400 CB 0.707 ? Z: 6 2.693 1.638 0.338 0.451 0.600 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 9 8.058 1.532 0.600 0.833 1.000 0.875 CB 0.872 Z: 7 5.332 1.762 0.318 0.563 1.000 0.833 CB 0.882 Z: 12 3.918 1.502 0.529 0.300 0.727 0.455 CB 0.884 Z: 12 14.658 1.860 0.584 0.689 0.909 0.818 CB 1.387 12 residues pruned to eliminate duplicates Z: 16 9.682 1.980 0.648 0.405 0.600 0.467 N 1.410 16 residues pruned to eliminate duplicates Z: 9 6.440 1.896 0.296 0.730 0.875 0.875 CB 0.861 9 residues pruned to eliminate duplicates Z: 13 8.997 1.813 0.360 0.465 0.750 0.417 O 1.456 11 residues pruned to eliminate duplicates Z: 10 5.235 1.554 0.590 0.346 0.778 0.444 CB 1.073 5 residues pruned to eliminate duplicates Z: 12 18.556 2.040 0.446 0.905 1.000 1.000 O 1.350 12 residues pruned to eliminate duplicates Z: 6 4.005 1.622 0.584 0.375 0.800 0.600 CB 0.996 Z: 6 5.059 1.848 0.189 0.576 0.800 0.400 CB 1.195 7 1.666 1.205 0.228 0.489 0.833 0.833 CB 0.558 ? Z: 10 7.643 1.757 0.303 0.720 0.778 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 11 11.902 2.054 0.193 0.883 1.000 0.900 CB 1.110 11 residues pruned to eliminate duplicates Z: 7 2.404 1.438 0.117 0.529 0.667 0.333 CB 0.890 Z: 8 4.807 1.599 0.453 0.530 0.714 0.571 O 1.062 5 residues pruned to eliminate duplicates Z: 8 3.391 1.526 -0.096 0.485 0.857 0.429 O 1.101 Z: 7 6.059 2.091 0.319 0.703 0.833 0.667 CB 0.894 7 residues pruned to eliminate duplicates Z: 7 5.203 1.577 0.116 0.641 0.833 0.500 O 1.269 Z: 6 2.185 1.746 0.017 0.649 0.800 0.400 CB 0.599 Z: 12 3.452 1.767 -0.128 0.323 0.727 0.364 CB 1.127 Z: 8 6.085 1.621 0.197 0.461 1.000 0.429 CB 1.234 8 residues pruned to eliminate duplicates Z: 6 2.829 1.435 0.051 0.446 0.800 0.800 CB 1.108 Z: 7 4.168 1.531 0.924 0.345 0.667 0.500 CB 1.025 9 1.201 1.073 0.056 0.285 0.875 0.375 CB 0.546 ? Z: 6 2.489 1.288 1.193 0.270 0.600 0.400 O 0.853 Z: 10 7.336 2.036 -0.078 0.738 1.000 0.667 CB 1.052 10 residues pruned to eliminate duplicates Z: 8 2.461 1.548 0.982 0.213 0.429 0.286 CB 0.992 Z: 9 10.752 1.669 0.359 0.877 1.000 0.500 O 1.218 6 1.063 1.218 0.134 0.387 0.600 0.600 CB 0.647 ? Z: 7 3.256 1.860 0.238 0.314 0.667 0.333 CB 1.064 Z: 6 4.900 1.366 0.801 0.441 0.800 0.400 N 1.183 Z: 10 2.611 1.237 0.199 0.290 0.889 0.556 CB 0.836 Z: 7 3.262 1.720 0.211 0.330 0.667 0.500 CB 1.155 Z: 8 4.021 1.705 0.153 0.367 0.857 0.286 CB 1.041 8 residues pruned to eliminate duplicates Z: 11 5.963 1.874 0.330 0.478 0.700 0.500 N 1.105 11 residues pruned to eliminate duplicates Z: 6 4.649 1.505 0.452 0.820 0.800 0.800 CB 0.901 Z: 13 9.073 1.844 0.530 0.519 0.833 0.417 CB 1.093 13 residues pruned to eliminate duplicates Z: 10 4.482 1.663 0.235 0.348 0.667 0.556 CB 1.287 Z: 6 2.736 1.331 0.264 0.471 0.800 0.400 O 0.936 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.475 1.525 0.162 0.364 0.600 0.400 CB 1.205 6 1.288 1.479 0.380 0.107 0.600 0.200 O 0.775 ? Z: 8 3.620 1.471 0.433 0.483 0.571 0.143 CB 1.155 Z: 9 11.360 1.806 0.215 0.881 1.000 1.000 N 1.326 17 residues pruned to eliminate duplicates Z: 10 10.552 1.695 0.169 0.870 1.000 0.889 O 1.296 10 residues pruned to eliminate duplicates Z: 10 12.637 1.698 0.404 0.864 1.000 0.778 N 1.296 10 residues pruned to eliminate duplicates Z: 10 13.348 1.694 0.467 0.858 1.000 1.000 CB 1.319 10 residues pruned to eliminate duplicates Z: 8 9.105 1.754 0.276 0.856 1.000 1.000 N 1.134 8 residues pruned to eliminate duplicates Z: 10 4.728 1.525 0.106 0.444 0.889 0.556 N 1.113 5 residues pruned to eliminate duplicates Z: 10 9.889 1.690 0.461 0.831 1.000 0.889 CB 1.003 10 residues pruned to eliminate duplicates Z: 10 9.747 1.661 0.284 0.852 0.889 0.778 O 1.267 10 residues pruned to eliminate duplicates Z: 8 9.161 2.060 0.637 0.343 0.714 0.286 O 1.706 8 residues pruned to eliminate duplicates Z: 13 14.374 1.762 0.353 0.874 1.000 0.833 CB 1.267 13 residues pruned to eliminate duplicates Z: 10 12.117 1.879 0.367 0.794 0.889 0.778 O 1.367 10 residues pruned to eliminate duplicates Z: 11 9.622 1.801 0.348 0.593 1.000 0.600 CB 1.148 11 residues pruned to eliminate duplicates Z: 11 13.410 1.845 0.450 0.832 1.000 0.500 CB 1.190 10 residues pruned to eliminate duplicates Z: 11 14.167 2.088 0.205 0.891 0.900 0.900 CB 1.423 11 residues pruned to eliminate duplicates Z: 6 4.369 1.861 0.088 0.752 1.000 1.000 CB 0.771 6 residues pruned to eliminate duplicates Z: 11 10.431 1.770 0.251 0.854 1.000 0.900 CB 1.101 10 residues pruned to eliminate duplicates Z: 6 7.375 1.603 0.420 0.777 1.000 1.000 N 1.135 6 residues pruned to eliminate duplicates Z: 7 3.111 1.763 -0.001 0.214 1.000 0.500 CB 1.009 Z: 7 4.886 1.642 0.056 0.503 0.833 0.667 CB 1.377 6 residues pruned to eliminate duplicates Z: 7 5.233 1.250 0.479 0.766 1.000 0.667 O 0.912 11 residues pruned to eliminate duplicates Z: 6 4.828 1.504 0.319 0.816 1.000 0.800 O 0.827 6 residues pruned to eliminate duplicates Z: 7 3.631 1.545 0.660 0.540 0.667 0.333 CB 0.833 7 residues pruned to eliminate duplicates Z: 10 9.346 1.961 0.365 0.350 0.889 0.444 N 1.540 Z: 12 18.930 2.250 0.406 0.849 0.909 0.818 CB 1.471 32 residues pruned to eliminate duplicates Z: 13 15.596 2.069 0.318 0.842 0.917 0.750 CB 1.341 13 residues pruned to eliminate duplicates Z: 9 16.324 2.171 0.446 0.887 1.000 0.750 CB 1.326 9 residues pruned to eliminate duplicates Z: 13 14.798 2.164 0.308 0.703 0.917 0.667 CB 1.369 13 residues pruned to eliminate duplicates Z: 8 13.960 2.325 0.687 0.669 0.714 0.286 CB 1.612 8 residues pruned to eliminate duplicates Z: 11 9.978 2.049 0.367 0.499 0.800 0.700 CB 1.409 11 residues pruned to eliminate duplicates Z: 9 10.367 2.062 0.533 0.597 0.750 0.625 CB 1.408 9 residues pruned to eliminate duplicates Z: 6 3.315 2.024 0.433 0.100 0.600 0.400 CB 1.420 3 residues pruned to eliminate duplicates Z: 8 12.731 2.332 0.281 0.704 0.857 0.714 CB 1.561 11 residues pruned to eliminate duplicates Z: 13 22.479 2.240 0.556 0.719 0.917 0.667 CB 1.666 15 residues pruned to eliminate duplicates Z: 13 23.988 2.314 0.482 0.803 0.917 0.833 CB 1.690 13 residues pruned to eliminate duplicates Z: 14 17.910 2.116 0.328 0.774 0.923 0.615 CB 1.503 14 residues pruned to eliminate duplicates Z: 17 11.640 1.921 0.594 0.408 0.812 0.375 N 1.288 17 residues pruned to eliminate duplicates Z: 15 17.798 2.068 0.570 0.712 0.786 0.643 O 1.538 15 residues pruned to eliminate duplicates Z: 12 17.684 2.218 0.406 0.720 0.909 0.818 CB 1.542 12 residues pruned to eliminate duplicates Z: 16 21.617 2.112 0.395 0.680 0.933 0.600 CB 1.720 16 residues pruned to eliminate duplicates Z: 13 30.689 2.395 0.438 0.926 1.000 0.917 CB 1.805 13 residues pruned to eliminate duplicates Z: 14 22.688 2.240 0.304 0.905 1.000 0.923 CB 1.534 14 residues pruned to eliminate duplicates Z: 16 22.839 2.172 0.568 0.677 0.867 0.733 CB 1.698 16 residues pruned to eliminate duplicates Z: 14 16.856 2.095 0.479 0.465 0.923 0.538 N 1.695 14 residues pruned to eliminate duplicates Z: 12 5.548 2.127 0.219 0.250 0.727 0.545 CB 1.182 12 residues pruned to eliminate duplicates Z: 8 17.967 2.327 0.434 0.662 1.000 0.429 N 1.751 8 residues pruned to eliminate duplicates Z: 11 12.725 2.135 0.526 0.665 1.000 0.500 CB 1.060 11 residues pruned to eliminate duplicates Z: 11 13.998 2.296 0.333 0.634 0.800 0.700 CB 1.595 11 residues pruned to eliminate duplicates Z: 12 17.135 2.138 0.503 0.789 0.909 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 10 12.113 2.173 0.780 0.594 0.667 0.444 CB 1.431 10 residues pruned to eliminate duplicates Z: 8 10.550 2.197 0.641 0.572 0.857 0.571 CB 1.204 8 residues pruned to eliminate duplicates Z: 13 15.880 2.210 0.185 0.726 0.917 0.583 CB 1.557 13 residues pruned to eliminate duplicates Z: 15 18.357 1.999 0.434 0.704 0.929 0.643 CB 1.530 13 residues pruned to eliminate duplicates Z: 15 16.896 1.986 0.238 0.814 0.929 0.643 CB 1.506 15 residues pruned to eliminate duplicates Z: 16 15.389 1.992 0.296 0.743 0.933 0.800 CB 1.327 16 residues pruned to eliminate duplicates Z: 13 6.814 1.945 0.290 0.423 0.667 0.417 CB 1.274 13 residues pruned to eliminate duplicates Z: 9 8.949 2.107 0.682 0.529 0.875 0.625 CB 0.992 9 residues pruned to eliminate duplicates Z: 13 17.952 2.072 0.935 0.745 0.750 0.583 CB 1.384 13 residues pruned to eliminate duplicates Z: 11 20.764 2.082 0.658 0.843 1.000 0.700 CB 1.415 11 residues pruned to eliminate duplicates Z: 11 15.639 2.090 0.522 0.657 0.900 0.700 CB 1.493 11 residues pruned to eliminate duplicates Z: 9 14.808 2.110 0.813 0.603 0.875 0.625 CB 1.419 9 residues pruned to eliminate duplicates Z: 16 15.378 2.096 0.528 0.656 0.733 0.533 CB 1.462 16 residues pruned to eliminate duplicates Z: 15 15.340 1.969 0.750 0.572 0.786 0.571 CB 1.412 15 residues pruned to eliminate duplicates Z: 17 13.943 2.006 0.502 0.531 0.812 0.562 CB 1.382 17 residues pruned to eliminate duplicates Z: 26 12.017 1.739 0.428 0.459 0.920 0.480 CB 1.097 26 residues pruned to eliminate duplicates Z: 14 17.054 1.915 0.934 0.661 0.846 0.615 N 1.300 14 residues pruned to eliminate duplicates Z: 18 18.248 2.119 0.533 0.610 0.941 0.647 CB 1.304 18 residues pruned to eliminate duplicates Z: 13 5.530 1.898 0.554 0.275 0.583 0.583 CB 1.197 12 residues pruned to eliminate duplicates Z: 15 26.572 1.998 0.642 0.822 1.000 0.929 CB 1.637 16 residues pruned to eliminate duplicates Z: 7 4.574 1.564 0.326 0.360 0.833 0.167 N 1.256 4 residues pruned to eliminate duplicates Z: 18 20.122 2.014 0.279 0.741 1.000 0.765 CB 1.526 18 residues pruned to eliminate duplicates Z: 14 8.319 1.921 0.492 0.348 0.692 0.308 CB 1.371 19 residues pruned to eliminate duplicates Z: 6 4.432 1.815 0.058 0.762 0.800 0.600 CB 1.022 Z: 10 6.722 1.810 0.527 0.829 1.000 0.778 CB 0.610 6 residues pruned to eliminate duplicates Z: 12 7.039 1.740 0.408 0.738 0.818 0.455 CB 0.855 18 residues pruned to eliminate duplicates Z: 7 12.186 1.845 0.459 0.860 1.000 0.667 CB 1.359 8 residues pruned to eliminate duplicates Z: 7 10.810 1.955 0.548 0.637 0.833 0.500 N 1.539 5 residues pruned to eliminate duplicates Z: 11 10.726 1.785 0.419 0.849 1.000 0.800 CB 0.993 12 residues pruned to eliminate duplicates Z: 8 9.430 1.794 0.804 0.777 0.857 0.571 CB 1.006 8 residues pruned to eliminate duplicates Z: 8 6.043 1.873 0.548 0.554 0.571 0.286 N 1.308 6 residues pruned to eliminate duplicates Z: 13 12.778 1.702 0.469 0.716 0.917 0.583 O 1.324 13 residues pruned to eliminate duplicates 145 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 10 E: 6 F: 13 G: 10 H: 12 I: 13 J: 14 K: 19 L: 13 M: 13 CC for partial structure against native data = 9.96 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.575, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.614 for dens.mod. cycle 2 = 0.300, Contrast = 0.715, Connect. = 0.653 for dens.mod. cycle 3 = 0.300, Contrast = 0.710, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.705, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.700, Connect. = 0.679 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.683 for dens.mod. cycle 7 = 0.300, Contrast = 0.691, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.687, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.690 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1599 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 316 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.850 1.887 1.012 0.705 0.667 0.667 N 1.318 B: 6 2.157 1.373 0.635 0.296 0.600 0.400 CB 0.900 C: 10 16.473 2.163 0.452 0.750 0.889 0.667 CB 1.574 D: 6 2.183 1.501 0.393 0.441 0.600 0.400 N 0.827 E: 6 6.010 1.776 0.506 0.849 1.000 1.000 CB 0.745 F: 9 13.089 1.865 0.628 0.785 1.000 0.875 CB 1.186 G: 9 12.916 2.026 0.755 0.857 1.000 1.000 CB 0.946 9 residues pruned to eliminate duplicates H: 9 7.199 1.883 0.395 0.631 0.875 0.750 CB 0.979 I: 9 9.157 1.634 0.551 0.737 1.000 0.625 CB 1.033 J: 8 6.684 2.061 0.413 0.702 0.714 0.429 CB 1.010 K: 10 4.201 1.973 0.295 0.559 0.778 0.556 CB 0.666 L: 7 4.505 1.939 0.521 0.269 0.500 0.500 N 1.621 M: 9 11.580 1.838 0.615 0.628 0.875 0.500 N 1.398 N: 6 4.539 1.965 0.629 0.682 0.800 0.600 CB 0.671 O: 6 3.191 1.499 0.239 0.444 0.800 0.400 O 1.018 P: 13 10.045 1.919 0.589 0.802 0.917 0.833 CB 0.796 15 residues pruned to eliminate duplicates Q: 8 10.477 1.902 0.685 0.713 0.714 0.571 N 1.426 5 residues pruned to eliminate duplicates R: 13 8.301 1.910 0.506 0.390 0.917 0.250 CB 1.021 22 residues pruned to eliminate duplicates S: 8 4.697 1.790 0.265 0.263 0.857 0.571 N 1.199 8 residues pruned to eliminate duplicates T: 6 2.582 1.419 0.658 0.329 0.800 0.600 CB 0.740 U: 12 10.155 1.900 0.211 0.702 1.000 0.636 CB 1.106 V: 14 4.256 1.796 0.304 0.230 0.615 0.385 CB 1.122 W: 8 3.536 1.891 0.377 0.301 0.571 0.429 N 1.122 X: 6 3.239 1.868 0.600 0.320 0.400 0.400 N 1.477 Y: 9 7.906 1.996 0.102 0.852 1.000 0.875 CB 0.941 Z: 15 22.068 1.902 0.554 0.871 1.000 0.786 CB 1.455 10 residues pruned to eliminate duplicates Z: 9 6.849 1.864 0.320 0.436 0.875 0.625 CB 1.202 Z: 6 2.273 1.527 -0.013 0.239 0.800 0.400 CB 1.141 Z: 9 8.834 1.906 0.535 0.867 1.000 0.875 CB 0.781 9 residues pruned to eliminate duplicates Z: 9 4.738 1.500 0.470 0.270 0.750 0.500 CB 1.316 Z: 13 7.424 1.628 0.849 0.268 0.667 0.417 CB 1.391 14 residues pruned to eliminate duplicates Z: 8 4.816 1.637 0.026 0.512 1.000 0.429 CB 1.070 Z: 8 2.128 1.464 0.018 0.335 0.714 0.571 CB 0.904 Z: 10 10.045 2.024 0.652 0.885 0.889 0.889 CB 0.813 11 residues pruned to eliminate duplicates Z: 7 2.691 1.562 0.321 0.406 0.500 0.333 N 1.176 Z: 10 3.152 1.522 0.837 0.241 0.444 0.222 CB 1.140 Z: 15 8.627 1.846 -0.032 0.892 0.929 0.857 CB 0.998 8 residues pruned to eliminate duplicates Z: 6 8.638 1.789 0.740 0.758 1.000 0.800 CB 0.986 Z: 6 6.054 1.762 1.118 0.351 0.800 0.400 N 1.066 Z: 11 4.810 1.791 0.317 0.250 0.700 0.300 CB 1.229 Z: 6 4.992 1.864 0.290 0.220 1.000 0.200 N 1.289 Z: 7 6.860 1.814 1.011 0.416 0.667 0.500 N 1.258 7 residues pruned to eliminate duplicates Z: 8 2.664 1.382 0.065 0.384 0.857 0.714 CB 0.903 Z: 7 2.930 1.460 0.632 0.352 0.667 0.500 N 0.884 Z: 6 6.995 1.971 1.171 0.482 0.600 0.400 CB 1.241 Z: 6 7.060 1.302 1.286 0.864 1.000 0.800 N 0.778 Z: 8 4.701 1.696 -0.076 0.444 1.000 0.571 CB 1.202 Z: 12 8.781 1.858 0.751 0.490 0.636 0.455 CB 1.292 12 residues pruned to eliminate duplicates Z: 6 2.203 1.647 0.057 0.348 0.600 0.400 N 1.112 Z: 7 2.436 1.212 0.500 0.318 0.833 0.500 CB 0.802 6 1.635 1.363 0.502 0.280 0.800 0.400 O 0.572 ? Z: 7 2.381 1.591 -0.259 0.365 0.833 0.333 CB 1.144 Z: 9 2.753 1.277 0.032 0.276 0.875 0.750 O 1.088 7 1.481 1.243 0.656 0.265 0.667 0.333 CB 0.576 ? Z: 11 4.884 1.523 0.851 0.258 0.800 0.300 CB 0.904 Z: 6 3.569 1.321 0.920 0.411 0.800 0.400 N 0.864 Z: 6 3.674 1.283 0.548 0.333 1.000 0.400 CA 0.993 Z: 9 16.997 1.817 0.783 0.860 1.000 1.000 CB 1.364 9 residues pruned to eliminate duplicates 6 1.615 1.308 0.246 0.100 0.800 0.600 N 0.923 ? Z: 7 2.522 1.479 0.334 0.271 0.667 0.167 N 1.015 Using tripeptides from previous cycle as seeds Z: 9 3.657 1.634 0.386 0.199 0.750 0.375 O 1.089 Z: 6 3.534 1.390 0.459 0.486 0.800 0.400 CB 0.988 Z: 7 8.301 1.552 0.584 0.691 1.000 0.500 CB 1.157 Z: 6 10.725 1.822 0.464 0.788 1.000 0.800 CB 1.396 7 residues pruned to eliminate duplicates Z: 11 11.360 1.739 0.534 0.751 0.900 0.600 CB 1.196 6 residues pruned to eliminate duplicates Z: 9 6.884 1.765 0.350 0.687 0.750 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 13 6.593 1.579 0.430 0.416 0.833 0.250 O 1.104 13 residues pruned to eliminate duplicates Z: 9 11.354 1.857 0.408 0.648 0.875 0.375 N 1.529 8 residues pruned to eliminate duplicates Z: 7 8.656 1.751 0.286 0.810 1.000 0.833 O 1.198 7 residues pruned to eliminate duplicates Z: 8 5.194 1.920 0.137 0.474 0.714 0.714 CB 1.293 8 residues pruned to eliminate duplicates Z: 9 3.986 1.658 0.359 0.327 0.625 0.250 N 1.211 8 residues pruned to eliminate duplicates Z: 8 6.127 1.587 0.158 0.720 1.000 0.429 CB 1.033 9 residues pruned to eliminate duplicates Z: 6 3.529 1.725 0.200 0.455 0.800 0.600 CB 0.998 Z: 8 5.324 1.639 0.124 0.649 0.857 0.714 CB 1.108 6 residues pruned to eliminate duplicates Z: 6 7.034 1.682 0.125 0.659 1.000 0.200 CB 1.434 8 residues pruned to eliminate duplicates Z: 6 5.008 1.725 0.316 0.650 0.800 0.600 O 1.073 5 residues pruned to eliminate duplicates Z: 6 3.631 1.553 0.148 0.518 1.000 0.600 CB 0.895 6 residues pruned to eliminate duplicates Z: 16 4.736 1.449 0.238 0.285 0.800 0.400 CB 1.085 11 residues pruned to eliminate duplicates Z: 6 4.539 1.502 0.204 0.779 0.800 0.800 CB 1.097 6 residues pruned to eliminate duplicates Z: 7 3.798 1.743 0.040 0.482 0.667 0.500 CB 1.306 Z: 9 10.387 1.861 0.389 0.820 1.000 0.625 CB 1.076 11 residues pruned to eliminate duplicates Z: 10 6.969 1.783 0.281 0.697 0.889 0.444 CB 0.956 10 residues pruned to eliminate duplicates Z: 9 4.155 1.733 0.797 0.575 0.500 0.500 CB 0.877 9 residues pruned to eliminate duplicates Z: 10 15.338 1.987 0.623 0.813 1.000 0.556 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 10.793 1.862 0.896 0.654 1.000 0.778 CB 0.883 10 residues pruned to eliminate duplicates Z: 10 9.030 2.072 0.275 0.600 0.889 0.667 CB 1.165 10 residues pruned to eliminate duplicates Z: 14 8.489 1.850 0.619 0.634 0.769 0.538 CB 0.902 14 residues pruned to eliminate duplicates Z: 10 11.980 1.967 0.867 0.801 0.889 0.778 CB 0.940 10 residues pruned to eliminate duplicates Z: 9 7.898 2.053 0.433 0.565 0.750 0.500 CB 1.189 9 residues pruned to eliminate duplicates Z: 21 13.951 2.015 0.432 0.531 0.650 0.450 CB 1.613 12 residues pruned to eliminate duplicates Z: 12 15.558 2.120 0.096 0.816 1.000 0.818 CB 1.534 12 residues pruned to eliminate duplicates Z: 15 10.434 1.775 0.292 0.702 0.786 0.643 O 1.287 15 residues pruned to eliminate duplicates Z: 9 14.617 2.275 0.324 0.659 0.875 0.750 CB 1.691 9 residues pruned to eliminate duplicates Z: 6 4.612 1.899 0.137 0.332 0.800 0.400 CB 1.436 6 residues pruned to eliminate duplicates Z: 13 5.141 1.901 0.231 0.339 0.750 0.250 CB 1.008 13 residues pruned to eliminate duplicates Z: 11 9.279 1.908 0.364 0.760 0.900 0.500 CB 0.994 9 residues pruned to eliminate duplicates Z: 10 15.461 2.001 0.505 0.887 0.889 0.889 CB 1.387 11 residues pruned to eliminate duplicates Z: 13 22.467 2.191 0.408 0.909 1.000 0.750 CB 1.491 22 residues pruned to eliminate duplicates Z: 12 14.584 1.981 0.598 0.785 0.909 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 14 10.873 1.918 0.527 0.539 0.769 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 10 13.011 2.194 0.870 0.511 0.778 0.667 CB 1.343 10 residues pruned to eliminate duplicates Z: 8 22.867 2.403 0.626 0.763 1.000 0.571 CB 1.752 10 residues pruned to eliminate duplicates Z: 8 17.689 2.388 0.494 0.795 1.000 0.714 CB 1.448 8 residues pruned to eliminate duplicates Z: 8 19.867 2.441 0.444 0.809 1.000 1.000 CB 1.628 7 residues pruned to eliminate duplicates Z: 13 16.744 2.108 0.488 0.622 0.917 0.750 CB 1.499 13 residues pruned to eliminate duplicates Z: 10 16.387 2.356 0.529 0.607 0.778 0.667 CB 1.760 28 residues pruned to eliminate duplicates Z: 13 29.678 2.252 0.757 0.872 1.000 0.833 CB 1.578 10 residues pruned to eliminate duplicates Z: 13 28.919 2.099 0.951 0.880 0.833 0.750 CB 1.773 13 residues pruned to eliminate duplicates Z: 11 21.414 2.220 0.852 0.662 0.800 0.500 N 1.772 11 residues pruned to eliminate duplicates Z: 11 17.099 1.988 0.636 0.650 0.900 0.300 CB 1.606 10 residues pruned to eliminate duplicates Z: 14 32.534 2.120 0.778 0.895 1.000 0.769 CB 1.717 14 residues pruned to eliminate duplicates Z: 10 12.161 1.869 0.855 0.706 0.889 0.444 N 1.091 10 residues pruned to eliminate duplicates Z: 19 12.809 1.790 0.564 0.451 0.833 0.556 CB 1.361 19 residues pruned to eliminate duplicates Z: 11 12.361 2.010 0.521 0.519 0.900 0.400 CB 1.395 11 residues pruned to eliminate duplicates Z: 12 16.483 2.088 0.656 0.656 0.818 0.545 N 1.520 12 residues pruned to eliminate duplicates Z: 12 8.901 1.836 0.691 0.353 0.727 0.545 CB 1.393 12 residues pruned to eliminate duplicates Z: 14 12.238 1.954 0.374 0.631 0.769 0.538 CB 1.454 14 residues pruned to eliminate duplicates Z: 11 14.925 2.116 0.645 0.706 0.700 0.500 CB 1.607 11 residues pruned to eliminate duplicates Z: 16 14.116 1.945 0.512 0.576 0.800 0.467 CB 1.440 16 residues pruned to eliminate duplicates Z: 18 14.469 1.843 0.385 0.608 0.824 0.588 CB 1.506 18 residues pruned to eliminate duplicates Z: 16 6.230 1.811 0.318 0.423 0.667 0.333 CB 1.095 12 residues pruned to eliminate duplicates Z: 14 17.573 1.841 0.571 0.837 1.000 1.000 CB 1.260 18 residues pruned to eliminate duplicates Z: 16 15.074 1.776 0.588 0.787 0.867 0.733 CB 1.237 16 residues pruned to eliminate duplicates Z: 6 7.755 1.953 0.060 0.635 1.000 0.200 CB 1.477 Z: 18 18.137 1.881 0.362 0.745 1.000 0.765 CB 1.379 22 residues pruned to eliminate duplicates 7 1.475 1.604 1.195 0.850 0.833 0.833 CB 0.152 ? Z: 8 7.752 1.505 0.710 0.696 1.000 0.714 O 0.952 Z: 6 7.619 1.807 0.625 0.761 0.800 0.600 O 1.151 6 residues pruned to eliminate duplicates Z: 10 6.055 1.605 0.515 0.574 0.778 0.444 CB 0.994 8 residues pruned to eliminate duplicates Z: 6 5.496 1.776 0.451 0.781 1.000 0.600 CB 0.745 6 residues pruned to eliminate duplicates Z: 6 2.975 1.456 0.462 0.338 0.800 0.600 N 0.932 3 residues pruned to eliminate duplicates Z: 6 3.328 1.762 0.770 0.685 0.400 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 7 4.950 1.660 0.082 0.558 1.000 0.500 N 1.063 7 residues pruned to eliminate duplicates Z: 8 6.363 1.560 0.477 0.665 0.857 0.571 O 1.045 8 residues pruned to eliminate duplicates Z: 9 10.105 1.680 0.329 0.756 1.000 0.625 N 1.274 9 residues pruned to eliminate duplicates Z: 8 4.289 1.212 0.530 0.764 0.857 0.571 N 0.808 8 residues pruned to eliminate duplicates Z: 6 3.497 1.370 0.422 0.459 0.800 0.600 N 1.047 Z: 8 2.397 1.263 0.225 0.665 1.000 0.429 CB 0.502 8 residues pruned to eliminate duplicates Z: 7 3.160 1.244 0.200 0.396 1.000 0.167 N 0.965 141 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 6 F: 6 G: 6 H: 6 I: 12 J: 13 K: 13 L: 14 M: 9 N: 25 O: 6 CC for partial structure against native data = 14.52 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.537, Connect. = 0.582 for dens.mod. cycle 1 = 0.300, Contrast = 0.642, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.693, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.687 for dens.mod. cycle 7 = 0.300, Contrast = 0.693, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.691, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.692 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1601 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 316 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 19.390 2.150 0.443 0.889 1.000 1.000 CB 1.500 B: 14 12.293 2.076 0.144 0.880 0.923 0.769 CB 1.128 C: 13 23.322 2.206 0.803 0.742 0.917 0.500 CB 1.487 D: 13 9.110 1.806 0.583 0.725 0.833 0.833 CB 0.902 E: 11 10.229 2.003 0.099 0.886 1.000 0.800 CB 1.060 11 residues pruned to eliminate duplicates F: 10 15.978 2.074 0.416 0.844 0.889 0.667 CB 1.517 10 residues pruned to eliminate duplicates G: 14 15.810 2.096 0.274 0.898 1.000 0.923 CB 1.174 14 residues pruned to eliminate duplicates H: 14 20.672 2.099 0.277 0.808 1.000 0.846 CB 1.635 9 residues pruned to eliminate duplicates I: 7 6.660 1.840 0.298 0.560 0.833 0.833 CB 1.289 J: 15 18.893 2.003 0.522 0.781 0.857 0.714 O 1.509 13 residues pruned to eliminate duplicates K: 14 18.507 2.083 0.545 0.852 0.923 0.769 CB 1.278 L: 10 15.967 2.115 0.554 0.816 1.000 0.889 CB 1.231 M: 8 5.850 2.057 0.113 0.801 0.857 0.714 CB 0.867 N: 14 13.933 1.898 0.482 0.889 1.000 0.923 CB 0.989 11 residues pruned to eliminate duplicates O: 16 23.187 1.934 0.700 0.876 1.000 0.933 CB 1.323 15 residues pruned to eliminate duplicates P: 9 7.911 1.997 0.387 0.361 0.750 0.375 N 1.565 Q: 6 7.242 1.743 0.560 0.485 1.000 1.000 N 1.209 R: 7 6.234 1.946 0.613 0.205 0.833 0.667 N 1.379 6 1.131 1.596 0.973 0.300 0.400 0.400 CB 0.502 ? S: 6 4.700 1.939 0.515 0.554 0.800 0.600 CB 0.849 T: 7 5.334 1.934 0.395 0.450 0.833 0.333 CB 1.019 U: 7 7.386 1.697 0.599 0.450 1.000 0.500 N 1.170 V: 6 2.083 1.878 0.091 0.401 0.600 0.400 CB 0.841 W: 12 3.780 1.663 0.550 0.136 0.545 0.364 O 1.274 X: 7 7.173 1.535 0.731 0.880 0.833 0.500 CB 0.959 Y: 11 9.270 2.227 0.457 0.831 0.900 0.900 CB 0.754 Z: 7 4.133 1.437 0.262 0.646 0.833 0.667 O 0.974 Z: 6 4.047 1.724 0.686 0.428 0.600 0.600 CB 1.118 Z: 8 6.204 1.750 0.574 0.420 0.714 0.571 CB 1.295 Z: 6 2.445 1.168 0.366 0.666 0.800 0.800 O 0.734 Z: 10 15.078 2.282 0.028 0.861 1.000 0.778 O 1.574 17 residues pruned to eliminate duplicates Z: 8 5.496 2.038 0.219 0.270 1.000 0.714 CB 1.086 Z: 8 7.363 1.881 0.047 0.622 1.000 0.429 CB 1.259 Z: 13 25.026 2.178 0.660 0.872 0.917 0.917 N 1.589 13 residues pruned to eliminate duplicates Z: 7 2.754 1.926 -0.013 0.216 0.667 0.500 CB 1.240 Z: 11 3.298 1.615 0.515 0.237 0.600 0.200 N 0.964 Z: 6 3.750 1.901 0.275 0.343 0.800 0.400 CB 1.026 Z: 8 2.629 1.718 0.023 0.415 0.571 0.429 CB 1.081 Z: 10 4.628 2.037 0.124 0.307 0.889 0.444 CB 0.939 Z: 12 9.038 1.867 0.088 0.774 0.909 0.727 O 1.158 11 residues pruned to eliminate duplicates Z: 7 5.789 2.072 0.100 0.457 0.667 0.333 CB 1.625 7 residues pruned to eliminate duplicates Z: 12 11.895 2.151 0.089 0.892 1.000 0.818 CB 1.099 14 residues pruned to eliminate duplicates Z: 7 7.317 2.053 0.281 0.502 0.667 0.667 CB 1.700 8 residues pruned to eliminate duplicates Z: 16 16.811 1.847 0.409 0.911 1.000 0.800 O 1.182 16 residues pruned to eliminate duplicates Z: 8 8.245 2.020 0.190 0.374 1.000 0.286 CB 1.482 Z: 6 3.077 1.819 0.100 0.442 1.000 0.600 CB 0.730 Z: 11 4.789 1.829 0.068 0.302 0.700 0.400 CB 1.380 5 residues pruned to eliminate duplicates Z: 10 11.468 1.818 0.302 0.815 1.000 0.667 CB 1.228 10 residues pruned to eliminate duplicates Z: 12 15.987 2.148 0.446 0.868 1.000 0.818 CB 1.134 12 residues pruned to eliminate duplicates Z: 12 11.985 1.997 0.415 0.551 0.818 0.545 O 1.487 12 residues pruned to eliminate duplicates Z: 6 5.815 1.832 0.176 0.686 0.800 0.600 CB 1.272 Z: 8 3.037 1.443 0.295 0.213 0.714 0.571 O 1.206 Z: 6 2.050 1.414 0.771 0.408 0.600 0.600 CB 0.672 Z: 10 7.898 1.965 0.067 0.548 0.889 0.556 N 1.348 10 residues pruned to eliminate duplicates Z: 12 4.069 1.524 0.183 0.295 0.818 0.545 CB 1.045 Z: 7 3.013 1.853 0.339 0.247 0.667 0.667 CB 0.996 Z: 15 21.695 1.931 0.754 0.783 1.000 0.857 CB 1.335 15 residues pruned to eliminate duplicates Z: 7 5.837 1.711 -0.072 0.635 1.000 0.333 CB 1.323 Z: 7 5.547 1.602 0.256 0.507 0.833 0.333 CB 1.342 Z: 9 8.095 1.748 0.104 0.745 0.875 0.500 CB 1.361 Z: 10 4.430 1.608 0.325 0.214 0.778 0.333 CB 1.248 Z: 7 3.393 1.694 0.132 0.389 0.667 0.333 O 1.219 7 residues pruned to eliminate duplicates Z: 8 7.784 1.787 0.999 0.440 0.714 0.429 N 1.227 7 residues pruned to eliminate duplicates Z: 8 3.298 1.573 0.386 0.156 0.857 0.429 CB 1.017 Z: 11 4.800 1.863 0.185 0.232 0.700 0.500 CB 1.342 Z: 13 10.820 2.215 0.146 0.905 1.000 0.833 CB 0.876 13 residues pruned to eliminate duplicates Z: 9 2.225 1.633 0.261 0.185 0.750 0.250 CB 0.743 Z: 15 15.501 1.927 0.573 0.819 0.857 0.714 CB 1.208 12 residues pruned to eliminate duplicates Z: 7 2.682 1.544 0.208 0.272 0.667 0.333 CB 1.141 Z: 6 5.985 1.689 0.450 0.673 0.800 0.800 CB 1.165 Z: 6 3.496 1.813 -0.072 0.418 1.000 0.400 CB 1.013 6 residues pruned to eliminate duplicates Z: 9 4.853 1.730 0.260 0.424 0.750 0.500 CB 1.135 Z: 10 3.725 1.856 0.255 0.300 0.667 0.333 CB 1.000 Z: 6 3.109 1.923 0.009 0.215 0.800 0.600 CB 1.251 Z: 6 7.878 1.959 0.257 0.666 1.000 0.800 CB 1.226 8 residues pruned to eliminate duplicates Z: 12 9.389 1.839 0.786 0.312 0.727 0.182 CB 1.459 Z: 8 4.133 1.853 0.535 0.294 0.571 0.286 N 1.210 Z: 15 15.552 1.992 0.707 0.738 0.786 0.571 CB 1.258 15 residues pruned to eliminate duplicates Z: 10 8.940 1.843 0.290 0.338 1.000 0.556 N 1.495 6 1.736 1.641 0.120 0.515 0.800 0.600 CB 0.520 ? Z: 8 3.808 1.713 0.169 0.399 0.714 0.571 N 1.118 Z: 9 4.296 1.967 0.209 0.650 0.875 0.625 CB 0.635 9 residues pruned to eliminate duplicates Z: 8 5.903 1.511 0.769 0.317 0.857 0.429 CB 1.193 Z: 9 7.358 1.927 0.184 0.409 0.875 0.500 CB 1.433 17 residues pruned to eliminate duplicates Z: 6 2.992 1.599 0.647 0.265 0.800 0.400 CB 0.830 Z: 7 4.632 1.337 0.888 0.506 0.833 0.833 N 0.893 Z: 8 3.410 1.617 0.498 0.568 0.571 0.571 CB 0.872 Using tripeptides from previous cycle as seeds Z: 8 3.416 1.757 0.337 0.169 0.714 0.000 CB 1.150 Z: 6 3.252 1.687 0.100 0.280 0.800 0.400 O 1.256 Z: 7 6.447 1.727 0.592 0.541 0.833 0.500 CB 1.104 Z: 7 7.547 1.492 0.706 0.808 1.000 0.833 CB 0.925 Z: 7 12.125 1.751 1.099 0.881 1.000 0.667 CB 0.975 13 residues pruned to eliminate duplicates Z: 7 6.310 1.653 0.608 0.706 0.833 0.667 CB 0.965 6 residues pruned to eliminate duplicates Z: 6 3.847 1.643 0.580 0.358 0.800 0.400 N 0.965 6 residues pruned to eliminate duplicates Z: 6 3.766 1.873 0.198 0.440 0.600 0.200 N 1.331 5 residues pruned to eliminate duplicates Z: 7 3.974 1.673 0.455 0.499 0.667 0.333 CB 1.001 7 residues pruned to eliminate duplicates Z: 10 4.858 1.727 0.531 0.271 0.556 0.333 CB 1.431 4 residues pruned to eliminate duplicates Z: 9 5.958 1.710 0.412 0.415 0.750 0.250 N 1.272 9 residues pruned to eliminate duplicates Z: 9 6.751 1.918 0.375 0.366 0.875 0.375 CB 1.194 9 residues pruned to eliminate duplicates Z: 7 6.383 1.704 0.718 0.706 0.833 0.500 CB 0.885 7 residues pruned to eliminate duplicates Z: 7 7.654 1.735 0.318 0.756 1.000 0.500 CB 1.088 7 residues pruned to eliminate duplicates Z: 8 5.774 1.849 0.347 0.470 0.714 0.286 N 1.264 8 residues pruned to eliminate duplicates Z: 9 4.008 2.239 -0.296 0.340 0.750 0.500 CB 1.425 9 residues pruned to eliminate duplicates Z: 9 4.388 2.063 0.363 0.343 0.750 0.625 CB 0.873 9 residues pruned to eliminate duplicates Z: 13 7.937 2.080 0.078 0.558 0.833 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 14 9.820 2.056 0.203 0.679 0.846 0.692 CB 1.104 14 residues pruned to eliminate duplicates Z: 8 8.430 2.164 0.256 0.597 0.857 0.714 O 1.246 8 residues pruned to eliminate duplicates Z: 14 13.405 2.080 0.238 0.692 1.000 0.538 CB 1.211 14 residues pruned to eliminate duplicates Z: 7 9.804 2.152 0.332 0.534 0.833 0.667 CB 1.620 Z: 7 13.860 2.281 0.455 0.816 1.000 1.000 CB 1.295 8 residues pruned to eliminate duplicates Z: 7 15.825 2.320 0.458 0.813 1.000 0.833 CB 1.454 12 residues pruned to eliminate duplicates Z: 7 16.366 2.302 0.485 0.850 1.000 1.000 CB 1.448 7 residues pruned to eliminate duplicates Z: 14 12.673 2.020 0.081 0.824 1.000 0.769 CB 1.216 14 residues pruned to eliminate duplicates Z: 13 12.060 2.092 0.375 0.590 0.750 0.583 CB 1.481 13 residues pruned to eliminate duplicates Z: 12 12.880 2.275 0.215 0.740 0.818 0.727 CB 1.385 12 residues pruned to eliminate duplicates Z: 11 7.415 2.035 0.286 0.599 0.800 0.600 N 1.020 11 residues pruned to eliminate duplicates Z: 10 6.874 1.980 0.268 0.512 0.889 0.667 CB 1.014 10 residues pruned to eliminate duplicates Z: 15 15.796 2.176 0.258 0.726 0.857 0.857 CB 1.468 15 residues pruned to eliminate duplicates Z: 15 17.361 2.157 0.287 0.774 1.000 0.786 CB 1.312 15 residues pruned to eliminate duplicates Z: 15 19.118 2.154 0.363 0.747 1.000 0.643 CB 1.395 15 residues pruned to eliminate duplicates Z: 14 18.785 2.248 0.229 0.827 0.923 0.769 CB 1.540 14 residues pruned to eliminate duplicates Z: 12 13.427 1.951 0.272 0.688 0.909 0.636 CB 1.510 12 residues pruned to eliminate duplicates Z: 15 16.511 2.197 0.198 0.814 0.929 0.786 CB 1.375 15 residues pruned to eliminate duplicates Z: 9 7.248 1.842 0.842 0.514 0.750 0.250 N 0.993 20 residues pruned to eliminate duplicates Z: 14 32.086 2.291 0.604 0.903 1.000 0.846 CB 1.727 41 residues pruned to eliminate duplicates Z: 15 26.935 2.202 0.647 0.863 1.000 0.643 CB 1.457 15 residues pruned to eliminate duplicates Z: 13 17.755 2.131 0.485 0.803 0.917 0.583 CB 1.356 13 residues pruned to eliminate duplicates Z: 11 16.123 2.225 0.387 0.672 0.900 0.600 CB 1.566 11 residues pruned to eliminate duplicates Z: 13 20.605 2.190 0.712 0.649 0.833 0.417 CB 1.657 13 residues pruned to eliminate duplicates Z: 15 26.086 2.170 0.442 0.822 0.929 0.643 N 1.815 15 residues pruned to eliminate duplicates Z: 15 27.899 2.177 0.609 0.840 0.929 0.714 CB 1.710 14 residues pruned to eliminate duplicates Z: 13 27.921 2.322 0.694 0.842 0.917 0.583 CB 1.666 13 residues pruned to eliminate duplicates Z: 14 27.084 2.267 0.628 0.806 0.923 0.769 CB 1.688 14 residues pruned to eliminate duplicates Z: 14 31.803 2.330 0.764 0.819 0.923 0.769 CB 1.763 15 residues pruned to eliminate duplicates Z: 11 8.261 1.654 0.039 0.713 1.000 0.600 O 1.253 Z: 8 13.939 1.972 0.436 0.779 1.000 0.571 O 1.455 10 residues pruned to eliminate duplicates Z: 8 8.219 1.858 0.316 0.745 0.714 0.571 O 1.429 8 residues pruned to eliminate duplicates Z: 10 6.904 1.760 0.213 0.548 0.889 0.333 N 1.156 9 residues pruned to eliminate duplicates Z: 8 9.389 1.891 0.547 0.739 0.714 0.429 N 1.371 8 residues pruned to eliminate duplicates Z: 10 5.244 1.596 0.123 0.594 0.889 0.111 O 1.002 9 residues pruned to eliminate duplicates Z: 7 5.524 1.890 0.205 0.656 0.667 0.167 O 1.285 7 residues pruned to eliminate duplicates Z: 18 21.063 2.075 0.478 0.723 0.941 0.706 CB 1.447 29 residues pruned to eliminate duplicates Z: 12 25.160 2.126 0.529 0.794 1.000 0.727 CB 1.803 13 residues pruned to eliminate duplicates Z: 13 21.158 2.063 0.566 0.804 0.917 0.667 CB 1.582 13 residues pruned to eliminate duplicates Z: 16 17.314 1.920 0.563 0.747 0.933 0.600 CB 1.280 16 residues pruned to eliminate duplicates Z: 15 13.524 2.110 0.468 0.563 0.786 0.571 CB 1.397 15 residues pruned to eliminate duplicates Z: 12 23.582 2.081 0.715 0.834 0.909 0.818 CB 1.643 12 residues pruned to eliminate duplicates Z: 17 15.856 2.022 0.383 0.679 0.812 0.625 CB 1.479 17 residues pruned to eliminate duplicates Z: 16 21.758 2.175 0.337 0.770 1.000 0.733 CB 1.521 22 residues pruned to eliminate duplicates Z: 15 19.647 2.071 0.433 0.806 1.000 0.786 CB 1.354 15 residues pruned to eliminate duplicates Z: 17 15.475 2.148 0.245 0.686 0.875 0.500 CB 1.394 17 residues pruned to eliminate duplicates Z: 19 18.077 2.122 0.325 0.714 0.889 0.556 CB 1.404 19 residues pruned to eliminate duplicates Z: 9 4.535 2.002 -0.098 0.523 0.750 0.375 CB 1.157 14 residues pruned to eliminate duplicates Z: 16 16.357 2.108 0.342 0.762 0.867 0.800 CB 1.365 16 residues pruned to eliminate duplicates Z: 20 20.219 2.038 0.370 0.670 0.895 0.684 CB 1.587 21 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 13 D: 7 E: 7 F: 9 G: 8 H: 8 I: 7 J: 9 K: 12 L: 14 M: 14 N: 11 O: 17 CC for partial structure against native data = 14.09 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.577, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.678, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.709, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.705, Connect. = 0.675 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.680 for dens.mod. cycle 6 = 0.300, Contrast = 0.698, Connect. = 0.684 for dens.mod. cycle 7 = 0.300, Contrast = 0.695, Connect. = 0.686 for dens.mod. cycle 8 = 0.300, Contrast = 0.692, Connect. = 0.689 for dens.mod. cycle 9 = 0.300, Contrast = 0.689, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1642 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 321 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.912 2.152 0.272 0.810 1.000 0.875 CB 1.371 B: 15 11.766 2.052 0.324 0.793 0.929 0.643 CB 0.964 C: 9 8.773 2.123 0.487 0.858 0.875 0.750 CB 0.827 D: 6 7.633 2.168 1.015 0.479 0.600 0.600 N 1.331 E: 18 12.648 1.790 0.414 0.737 0.882 0.588 CB 1.110 F: 13 18.422 1.997 0.436 0.825 0.917 0.667 CB 1.527 14 residues pruned to eliminate duplicates G: 6 9.705 2.135 0.662 0.787 1.000 0.800 CB 0.950 9 residues pruned to eliminate duplicates H: 14 23.710 2.185 0.545 0.796 0.923 0.615 CB 1.628 8 residues pruned to eliminate duplicates I: 15 15.594 2.167 0.101 0.876 1.000 0.929 CB 1.271 15 residues pruned to eliminate duplicates J: 13 14.404 2.120 0.112 0.857 0.917 0.833 CB 1.418 K: 7 4.246 1.835 -0.150 0.517 0.833 0.667 CB 1.312 L: 6 3.017 1.665 0.642 0.416 0.400 0.400 C 1.347 M: 10 10.657 1.835 0.379 0.865 1.000 0.667 CB 1.029 N: 9 5.187 2.150 0.162 0.231 0.750 0.625 CB 1.339 O: 19 11.050 1.744 0.374 0.745 1.000 0.667 CB 0.873 19 residues pruned to eliminate duplicates P: 13 16.723 1.909 0.614 0.774 0.917 0.833 CB 1.342 13 residues pruned to eliminate duplicates Q: 10 7.680 1.802 0.421 0.712 0.889 0.667 CB 0.928 10 residues pruned to eliminate duplicates R: 14 22.387 2.295 0.499 0.886 0.846 0.615 CB 1.539 20 residues pruned to eliminate duplicates S: 6 10.686 2.079 0.604 0.479 1.000 1.000 O 1.465 T: 7 4.972 1.865 0.186 0.694 0.667 0.500 CB 1.152 7 residues pruned to eliminate duplicates U: 7 8.426 2.049 0.377 0.560 0.833 0.667 CB 1.380 V: 11 10.829 2.036 0.160 0.757 1.000 0.700 CB 1.154 11 residues pruned to eliminate duplicates W: 8 2.716 1.693 0.166 0.421 0.571 0.429 CB 0.988 7 1.651 2.027 -0.002 0.301 0.667 0.333 CB 0.624 ? X: 8 3.842 1.912 0.274 0.427 0.571 0.429 CB 1.126 Y: 12 8.727 2.055 0.130 0.875 0.909 0.818 CB 0.907 12 residues pruned to eliminate duplicates Z: 7 5.158 1.868 0.179 0.248 0.833 0.500 CB 1.534 Z: 7 5.926 1.992 0.542 0.755 0.833 0.833 CB 0.754 Z: 6 4.804 2.228 0.104 0.369 1.000 0.800 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 3.744 1.975 -0.211 0.542 0.833 0.333 CB 1.129 Z: 15 10.852 2.075 0.368 0.860 0.929 0.714 CB 0.809 15 residues pruned to eliminate duplicates Z: 7 2.798 1.660 0.143 0.249 0.667 0.500 CB 1.206 Z: 6 3.327 1.657 0.347 0.341 0.800 0.600 CB 0.991 Z: 11 15.033 2.121 0.324 0.814 1.000 0.900 CB 1.288 Z: 6 4.973 2.015 1.121 0.480 0.400 0.200 O 1.327 Z: 11 3.282 1.736 0.390 0.304 0.700 0.300 CB 0.765 Z: 11 3.438 1.900 -0.069 0.256 0.800 0.300 CB 1.016 Z: 7 6.049 1.904 0.462 0.247 0.833 0.667 CB 1.425 Z: 6 3.580 1.649 0.270 0.626 0.800 0.800 CB 0.848 Z: 7 7.098 1.887 0.154 0.644 0.833 0.500 CB 1.396 7 residues pruned to eliminate duplicates Z: 15 16.262 2.055 0.486 0.632 0.857 0.357 CB 1.467 15 residues pruned to eliminate duplicates Z: 9 3.578 1.270 1.102 0.220 0.750 0.250 CB 0.877 Z: 9 10.125 1.704 0.379 0.776 1.000 0.625 CB 1.194 Z: 8 4.449 1.811 0.309 0.268 0.714 0.286 O 1.293 8 residues pruned to eliminate duplicates Z: 13 10.504 1.995 0.279 0.863 1.000 0.833 CB 0.872 12 residues pruned to eliminate duplicates Z: 7 5.754 1.327 0.829 0.641 1.000 0.333 CB 0.848 7 1.631 1.662 -0.026 0.248 0.667 0.500 CB 0.825 ? Z: 11 8.589 1.848 0.381 0.691 0.800 0.600 CB 1.117 11 residues pruned to eliminate duplicates Z: 12 8.095 2.011 0.176 0.702 0.818 0.545 CB 1.050 12 residues pruned to eliminate duplicates Z: 8 11.504 2.041 0.518 0.836 1.000 0.714 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 7.991 1.872 0.529 0.724 0.800 0.600 N 1.275 6 residues pruned to eliminate duplicates Z: 6 4.501 1.501 0.102 0.817 1.000 0.800 CB 0.924 Z: 11 11.572 1.911 0.313 0.545 1.000 0.600 N 1.396 11 residues pruned to eliminate duplicates Z: 11 5.471 1.882 0.373 0.507 0.700 0.600 CB 0.949 15 residues pruned to eliminate duplicates Z: 10 6.591 1.867 0.210 0.365 0.778 0.444 N 1.445 Z: 9 2.981 1.977 0.167 0.272 0.750 0.625 CB 0.789 9 residues pruned to eliminate duplicates Z: 6 5.903 1.758 0.674 0.454 0.800 0.600 CB 1.175 6 1.764 1.328 -0.198 0.478 0.800 0.600 N 0.947 ? Z: 6 2.784 1.677 0.138 0.299 0.600 0.400 N 1.361 Z: 6 2.849 1.734 0.118 0.413 0.800 0.800 N 0.899 6 1.374 1.665 0.368 0.446 0.400 0.400 CB 0.713 ? Z: 9 3.240 1.811 0.132 0.315 0.875 0.500 CB 0.784 Z: 7 3.837 1.560 0.652 0.293 0.667 0.167 O 1.150 Z: 7 3.385 1.776 -0.296 0.653 0.833 0.333 O 1.150 Z: 14 10.650 1.825 0.489 0.504 0.923 0.462 CB 1.173 Z: 9 2.839 1.530 -0.015 0.573 0.750 0.750 CB 0.827 Z: 6 5.717 1.932 0.546 0.357 0.800 0.200 CB 1.249 6 residues pruned to eliminate duplicates Z: 10 2.932 1.762 0.421 0.090 0.667 0.444 CB 0.993 10 residues pruned to eliminate duplicates Z: 8 5.416 1.803 0.388 0.372 0.714 0.429 CB 1.314 Z: 10 5.559 2.119 0.243 0.413 0.556 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 7 2.531 1.303 0.052 0.420 1.000 0.667 CB 0.820 Z: 8 2.313 1.746 0.173 0.279 0.571 0.286 CB 0.959 Z: 7 4.004 1.430 0.579 0.406 0.833 0.667 N 0.959 Z: 7 5.853 1.304 0.983 0.515 0.833 0.167 N 1.093 Z: 7 5.401 1.789 0.416 0.404 0.833 0.500 O 1.155 8 1.648 1.758 -0.100 0.321 0.429 0.429 CB 1.118 ? Z: 7 3.802 1.582 0.075 0.651 0.833 0.500 CB 0.951 Z: 6 2.805 1.465 -0.038 0.371 0.800 0.600 CB 1.277 Z: 6 2.171 1.584 0.565 0.100 0.600 0.600 CB 1.088 Z: 7 7.260 2.116 0.005 0.698 1.000 0.833 CB 1.164 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.527 1.502 0.075 0.365 1.000 0.400 O 0.809 Z: 9 16.392 2.174 0.290 0.829 1.000 0.750 CB 1.555 9 residues pruned to eliminate duplicates Z: 12 8.107 2.032 0.446 0.511 0.636 0.455 N 1.292 12 residues pruned to eliminate duplicates Z: 10 7.504 2.128 0.217 0.653 0.556 0.222 N 1.507 10 residues pruned to eliminate duplicates Z: 11 11.194 1.967 0.388 0.584 0.900 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 11 10.997 2.216 0.382 0.644 0.800 0.500 CB 1.240 11 residues pruned to eliminate duplicates Z: 14 11.329 2.054 0.532 0.634 0.846 0.615 CB 1.041 14 residues pruned to eliminate duplicates Z: 8 7.224 2.335 0.234 0.639 0.714 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 16 12.349 1.985 0.438 0.608 0.800 0.733 CB 1.261 16 residues pruned to eliminate duplicates Z: 16 14.596 2.000 0.338 0.683 0.933 0.667 CB 1.276 21 residues pruned to eliminate duplicates Z: 10 8.774 1.895 0.500 0.662 0.667 0.444 CB 1.329 10 residues pruned to eliminate duplicates Z: 15 15.245 2.078 0.310 0.756 0.929 0.857 CB 1.284 15 residues pruned to eliminate duplicates Z: 10 14.416 1.926 0.319 0.848 1.000 0.667 O 1.402 10 residues pruned to eliminate duplicates Z: 9 14.153 1.985 0.367 0.833 1.000 0.625 O 1.384 9 residues pruned to eliminate duplicates Z: 13 9.901 1.661 0.415 0.679 0.833 0.667 O 1.238 13 residues pruned to eliminate duplicates Z: 8 10.250 1.977 0.238 0.763 1.000 0.714 CB 1.253 8 residues pruned to eliminate duplicates Z: 8 4.869 1.800 0.268 0.405 0.714 0.286 O 1.247 8 residues pruned to eliminate duplicates Z: 8 6.638 2.000 0.018 0.581 0.857 0.286 CB 1.330 8 residues pruned to eliminate duplicates Z: 10 4.019 1.769 0.308 0.440 0.667 0.333 CB 0.924 10 residues pruned to eliminate duplicates Z: 8 6.123 1.854 0.374 0.369 0.857 0.429 CB 1.220 8 residues pruned to eliminate duplicates Z: 6 3.835 2.063 -0.059 0.426 0.800 0.400 CB 1.192 6 residues pruned to eliminate duplicates Z: 6 3.604 1.951 0.298 0.458 0.800 0.400 CB 0.831 4 residues pruned to eliminate duplicates Z: 6 5.057 1.642 0.477 0.289 0.800 0.600 N 1.477 14 residues pruned to eliminate duplicates Z: 8 7.146 1.547 0.644 0.861 0.857 0.714 CB 0.910 Z: 7 7.225 1.472 0.488 0.870 1.000 0.667 CB 0.983 8 residues pruned to eliminate duplicates Z: 8 7.771 1.522 0.705 0.903 1.000 1.000 CB 0.807 7 residues pruned to eliminate duplicates Z: 7 7.077 1.580 0.624 0.786 1.000 0.667 CB 0.876 7 residues pruned to eliminate duplicates Z: 8 4.224 1.777 0.161 0.389 0.857 0.143 CB 1.016 8 residues pruned to eliminate duplicates Z: 7 5.180 1.696 0.315 0.640 0.667 0.333 CB 1.248 Z: 7 7.480 1.680 0.414 0.693 0.833 0.167 CB 1.293 7 residues pruned to eliminate duplicates Z: 10 5.442 1.749 0.284 0.491 0.667 0.111 CB 1.222 4 residues pruned to eliminate duplicates Z: 8 4.138 1.705 0.110 0.364 0.857 0.571 CB 1.116 8 residues pruned to eliminate duplicates Z: 10 2.738 1.769 0.203 0.056 0.667 0.000 CB 1.158 10 residues pruned to eliminate duplicates Z: 12 5.210 1.863 0.160 0.314 0.727 0.455 CB 1.227 12 residues pruned to eliminate duplicates Z: 9 3.255 1.892 0.302 0.384 0.375 0.250 CB 1.409 9 residues pruned to eliminate duplicates Z: 7 8.045 2.013 0.256 0.687 0.667 0.667 N 1.642 7 residues pruned to eliminate duplicates Z: 6 5.665 1.602 0.274 0.814 0.800 0.400 O 1.181 6 residues pruned to eliminate duplicates Z: 8 6.402 1.737 0.489 0.533 0.714 0.571 N 1.268 7 residues pruned to eliminate duplicates Z: 6 3.776 1.483 0.195 0.690 0.800 0.800 N 1.001 6 residues pruned to eliminate duplicates Z: 12 6.194 1.871 0.145 0.351 0.818 0.364 CB 1.251 10 residues pruned to eliminate duplicates Z: 8 5.610 2.167 -0.107 0.852 1.000 0.714 CB 0.810 8 residues pruned to eliminate duplicates Z: 14 8.680 1.916 0.482 0.506 0.769 0.308 CB 1.095 19 residues pruned to eliminate duplicates Z: 12 15.412 2.072 0.202 0.875 1.000 0.909 CB 1.356 12 residues pruned to eliminate duplicates Z: 12 11.451 2.150 0.249 0.752 0.909 0.636 CB 1.130 12 residues pruned to eliminate duplicates Z: 9 9.834 2.061 0.653 0.652 0.875 0.875 CB 1.012 9 residues pruned to eliminate duplicates Z: 10 8.730 1.952 0.715 0.487 0.778 0.667 CB 1.132 10 residues pruned to eliminate duplicates Z: 11 11.866 2.135 0.388 0.594 0.800 0.600 CB 1.447 11 residues pruned to eliminate duplicates Z: 6 10.091 2.261 0.508 0.822 1.000 0.800 CB 1.002 6 residues pruned to eliminate duplicates Z: 8 4.715 1.849 0.202 0.592 0.714 0.714 O 1.028 8 residues pruned to eliminate duplicates Z: 10 17.347 2.288 0.650 0.692 0.889 0.667 CB 1.446 10 residues pruned to eliminate duplicates Z: 14 27.230 2.344 0.512 0.875 1.000 0.692 CB 1.549 15 residues pruned to eliminate duplicates Z: 13 28.541 2.252 0.570 0.838 1.000 0.583 CB 1.741 14 residues pruned to eliminate duplicates Z: 14 32.062 2.302 0.671 0.889 1.000 0.692 CB 1.664 13 residues pruned to eliminate duplicates Z: 14 22.367 2.298 0.444 0.806 0.846 0.538 CB 1.693 14 residues pruned to eliminate duplicates Z: 15 26.837 2.289 0.499 0.895 1.000 0.857 CB 1.498 14 residues pruned to eliminate duplicates Z: 14 27.361 2.392 0.589 0.803 0.923 0.615 CB 1.661 14 residues pruned to eliminate duplicates Z: 15 16.559 1.998 0.589 0.523 0.929 0.571 O 1.467 15 residues pruned to eliminate duplicates Z: 15 20.257 2.284 0.448 0.737 0.857 0.571 CB 1.543 15 residues pruned to eliminate duplicates Z: 12 17.155 2.107 0.391 0.642 0.909 0.636 CB 1.699 12 residues pruned to eliminate duplicates Z: 11 19.077 2.224 0.496 0.839 0.900 0.700 CB 1.505 11 residues pruned to eliminate duplicates Z: 6 3.938 1.467 0.437 0.609 1.000 0.600 N 0.753 Z: 7 6.080 1.618 0.126 0.700 1.000 0.500 O 1.135 6 residues pruned to eliminate duplicates Z: 9 9.721 1.575 0.485 0.815 1.000 0.750 N 1.118 7 residues pruned to eliminate duplicates Z: 7 5.518 1.578 0.370 0.740 1.000 0.500 N 0.840 7 residues pruned to eliminate duplicates Z: 6 6.800 1.658 0.622 0.793 1.000 0.800 N 0.875 6 residues pruned to eliminate duplicates Z: 8 5.553 1.597 0.343 0.673 1.000 0.714 N 0.834 8 residues pruned to eliminate duplicates Z: 9 5.000 1.604 0.422 0.503 0.750 0.250 N 1.030 9 residues pruned to eliminate duplicates Z: 6 2.862 1.475 0.289 0.429 0.600 0.200 O 1.208 Z: 8 2.484 1.504 -0.091 0.592 0.714 0.000 N 0.880 14 residues pruned to eliminate duplicates Z: 9 10.018 1.929 0.430 0.485 0.875 0.375 O 1.489 9 residues pruned to eliminate duplicates Z: 10 14.376 2.054 0.503 0.610 0.889 0.556 N 1.573 10 residues pruned to eliminate duplicates Z: 15 10.348 2.085 0.318 0.519 0.714 0.429 CB 1.383 15 residues pruned to eliminate duplicates Z: 12 15.425 2.073 0.372 0.577 0.909 0.818 N 1.670 12 residues pruned to eliminate duplicates Z: 12 13.065 2.063 0.308 0.703 0.818 0.545 N 1.484 12 residues pruned to eliminate duplicates Z: 15 17.952 2.017 0.386 0.732 0.929 0.571 CB 1.500 18 residues pruned to eliminate duplicates Z: 16 19.876 1.928 0.618 0.817 0.933 0.867 CB 1.338 14 residues pruned to eliminate duplicates Z: 15 15.034 1.903 0.423 0.713 0.857 0.500 O 1.427 15 residues pruned to eliminate duplicates Z: 17 16.992 2.004 0.334 0.667 0.938 0.750 N 1.453 17 residues pruned to eliminate duplicates Z: 11 13.149 2.135 0.310 0.657 0.900 0.600 CB 1.428 22 residues pruned to eliminate duplicates Z: 15 22.239 1.990 0.484 0.871 1.000 0.786 CB 1.468 15 residues pruned to eliminate duplicates Z: 16 15.925 1.966 0.406 0.705 0.867 0.733 CB 1.423 16 residues pruned to eliminate duplicates Z: 6 5.330 2.062 0.034 0.465 1.000 0.000 CB 1.158 5 residues pruned to eliminate duplicates Z: 19 14.524 1.900 0.436 0.639 0.889 0.444 CB 1.239 19 residues pruned to eliminate duplicates Z: 13 15.881 2.117 0.486 0.455 0.917 0.417 N 1.665 13 residues pruned to eliminate duplicates 155 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 7 E: 6 F: 15 G: 10 H: 7 I: 8 J: 6 K: 7 L: 13 M: 14 N: 15 O: 9 P: 17 CC for partial structure against native data = 14.76 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.596, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.726, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.714, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.700, Connect. = 0.681 for dens.mod. cycle 6 = 0.300, Contrast = 0.696, Connect. = 0.684 for dens.mod. cycle 7 = 0.300, Contrast = 0.691, Connect. = 0.686 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.688 for dens.mod. cycle 9 = 0.300, Contrast = 0.682, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1654 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 321 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 20.931 2.349 0.204 0.843 1.000 0.692 CB 1.528 B: 13 11.432 2.142 0.310 0.820 0.917 0.667 CB 0.972 C: 9 10.952 1.938 0.807 0.586 0.750 0.625 N 1.358 D: 6 3.632 1.978 -0.290 0.465 0.800 0.800 CB 1.498 E: 6 8.337 2.160 0.136 0.340 1.000 0.600 N 1.808 F: 7 6.974 2.101 -0.041 0.753 1.000 0.500 CB 1.128 G: 11 13.319 2.281 0.045 0.889 1.000 0.900 CB 1.272 H: 6 6.436 2.188 -0.069 0.779 1.000 0.800 CB 1.106 I: 12 11.755 2.070 0.417 0.774 0.909 0.636 CB 1.043 11 residues pruned to eliminate duplicates J: 7 5.537 1.809 0.331 0.588 0.833 0.333 CB 1.036 K: 10 9.610 1.906 0.168 0.776 0.778 0.778 CB 1.450 9 residues pruned to eliminate duplicates L: 13 26.034 2.321 0.738 0.872 1.000 0.750 CB 1.358 13 residues pruned to eliminate duplicates M: 9 8.275 1.720 0.480 0.751 0.875 0.625 CB 1.050 N: 13 24.808 2.270 0.797 0.849 1.000 0.667 CB 1.301 13 residues pruned to eliminate duplicates O: 6 3.347 2.092 0.608 0.343 0.400 0.400 N 1.320 P: 10 15.641 2.098 0.263 0.795 0.889 0.667 CB 1.709 8 residues pruned to eliminate duplicates Q: 6 9.225 1.691 0.723 0.573 1.000 0.800 N 1.320 R: 10 12.309 2.045 0.406 0.642 0.889 0.444 CB 1.405 11 residues pruned to eliminate duplicates S: 6 3.311 1.905 0.126 0.213 0.800 0.200 CB 1.211 T: 8 8.381 1.876 -0.018 0.700 1.000 0.571 CB 1.434 U: 14 3.733 1.641 0.098 0.350 0.615 0.385 CB 1.098 V: 6 2.716 1.395 0.257 0.300 0.800 0.400 O 1.083 W: 6 3.193 2.154 0.164 0.485 0.600 0.600 CB 0.963 X: 6 2.318 2.034 0.467 0.312 0.400 0.200 CB 1.070 Y: 6 5.527 1.716 0.543 0.505 0.800 0.200 O 1.161 Z: 8 2.197 1.619 0.464 0.330 0.429 0.429 CB 0.985 8 residues pruned to eliminate duplicates Z: 15 16.951 1.999 0.547 0.792 0.857 0.857 CB 1.322 12 residues pruned to eliminate duplicates Z: 16 14.421 1.905 0.413 0.711 0.800 0.467 CB 1.427 9 residues pruned to eliminate duplicates Z: 8 15.903 2.126 0.641 0.751 0.857 0.857 CB 1.607 8 residues pruned to eliminate duplicates Z: 16 16.362 1.844 0.480 0.812 0.867 0.467 CB 1.362 17 residues pruned to eliminate duplicates Z: 9 5.533 1.659 0.501 0.802 0.750 0.625 O 0.804 Z: 13 7.361 1.803 0.471 0.715 0.750 0.583 CB 0.879 Z: 7 5.503 1.440 0.828 0.775 0.833 0.500 CB 0.803 Z: 10 11.975 1.937 0.301 0.842 1.000 0.889 CB 1.180 10 residues pruned to eliminate duplicates Z: 8 5.273 1.464 0.676 0.213 1.000 0.286 C 1.139 Z: 8 8.828 1.929 0.087 0.741 1.000 0.714 CB 1.282 8 residues pruned to eliminate duplicates Z: 6 3.243 1.431 0.005 0.537 0.800 0.400 CB 1.216 Z: 11 13.441 1.982 0.532 0.908 1.000 0.900 CB 0.995 Z: 11 9.586 2.131 -0.059 0.852 1.000 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 6 6.971 1.735 0.500 0.498 1.000 0.600 N 1.200 Z: 6 6.129 1.500 0.450 0.776 1.000 0.800 O 0.988 Z: 6 3.021 1.617 0.357 0.307 0.600 0.600 O 1.271 Z: 8 6.283 1.882 0.271 0.353 1.000 0.286 CB 1.165 Z: 7 6.431 1.958 0.368 0.368 0.833 0.500 CB 1.355 Z: 11 9.606 1.898 0.300 0.872 1.000 0.900 CB 0.897 12 residues pruned to eliminate duplicates Z: 7 2.099 1.702 0.167 0.143 0.667 0.167 CB 1.006 Z: 9 2.463 1.439 0.283 0.184 0.625 0.250 O 1.103 Z: 9 6.426 1.769 0.402 0.478 0.750 0.375 CB 1.250 9 residues pruned to eliminate duplicates Z: 7 2.936 1.991 -0.087 0.328 0.833 0.667 CB 0.956 Z: 7 2.493 1.546 0.294 0.266 0.667 0.333 N 0.997 Z: 14 13.801 2.215 -0.051 0.887 1.000 0.923 CB 1.313 13 residues pruned to eliminate duplicates Z: 11 4.663 1.661 0.425 0.243 0.700 0.500 CB 1.198 Z: 6 3.233 1.706 0.450 0.266 0.600 0.200 O 1.272 6 1.846 1.337 0.358 0.126 0.800 0.400 N 0.908 ? Z: 6 5.195 1.485 1.259 0.260 0.800 0.600 CB 1.139 Z: 11 6.567 1.591 0.215 0.475 0.900 0.500 CB 1.224 10 residues pruned to eliminate duplicates Z: 11 5.282 1.908 0.094 0.328 0.900 0.400 CB 1.074 Z: 7 3.318 1.308 0.779 0.343 0.833 0.333 N 0.829 Z: 9 5.894 1.593 1.066 0.759 0.875 0.750 CB 0.575 Z: 7 3.027 1.551 0.316 0.244 0.667 0.333 O 1.221 Z: 9 2.214 1.279 0.287 0.241 0.750 0.375 N 0.856 Z: 6 3.472 1.366 0.145 0.450 1.000 0.800 N 1.045 Z: 7 5.652 1.775 0.559 0.421 0.667 0.333 N 1.358 6 1.902 2.021 -0.053 0.290 0.600 0.600 CB 0.938 ? Z: 6 2.264 1.486 1.105 0.293 0.600 0.400 CB 0.680 Z: 11 3.750 1.562 0.108 0.278 0.900 0.400 CB 0.978 6 residues pruned to eliminate duplicates Z: 10 8.810 1.936 0.437 0.510 0.889 0.333 N 1.175 10 residues pruned to eliminate duplicates Z: 7 2.527 1.345 0.051 0.342 0.833 0.333 N 1.040 6 1.289 1.517 0.202 0.438 0.600 0.600 CB 0.562 ? Z: 7 7.963 1.979 0.140 0.685 0.833 0.833 O 1.459 7 residues pruned to eliminate duplicates Z: 8 3.120 1.431 0.407 0.396 0.714 0.429 N 0.916 9 1.682 1.395 0.076 0.198 0.625 0.375 CB 0.908 ? Z: 6 3.014 1.314 0.606 0.306 0.800 0.600 O 0.991 6 0.892 1.569 -0.214 0.431 0.400 0.400 O 0.868 ? Z: 8 2.932 1.432 0.351 0.278 0.857 0.286 CB 0.859 Using tripeptides from previous cycle as seeds Z: 8 3.668 1.779 -0.053 0.370 0.714 0.571 CB 1.324 6 residues pruned to eliminate duplicates 6 1.894 1.353 0.244 0.423 0.800 0.600 CB 0.681 ? 6 1.426 1.118 0.045 0.501 0.800 0.400 N 0.681 ? Z: 10 13.548 2.029 0.450 0.672 0.889 0.889 O 1.473 10 residues pruned to eliminate duplicates Z: 13 7.746 1.980 0.108 0.538 0.833 0.583 CB 1.179 13 residues pruned to eliminate duplicates Z: 18 12.400 2.024 0.504 0.503 0.706 0.471 CB 1.395 18 residues pruned to eliminate duplicates Z: 9 11.613 2.150 0.171 0.836 0.875 0.750 CB 1.395 9 residues pruned to eliminate duplicates Z: 14 11.120 2.120 0.353 0.472 0.769 0.692 CB 1.438 14 residues pruned to eliminate duplicates Z: 13 8.397 2.135 0.293 0.552 0.750 0.667 CB 1.113 13 residues pruned to eliminate duplicates Z: 12 5.551 2.057 0.476 0.282 0.545 0.364 CB 1.292 12 residues pruned to eliminate duplicates Z: 11 6.293 1.912 0.727 0.375 0.500 0.400 N 1.378 11 residues pruned to eliminate duplicates Z: 14 10.119 2.001 0.301 0.560 0.769 0.538 N 1.321 14 residues pruned to eliminate duplicates Z: 13 9.437 2.101 0.351 0.555 0.667 0.417 CB 1.364 Z: 15 18.026 2.155 0.231 0.807 0.929 0.714 CB 1.497 34 residues pruned to eliminate duplicates Z: 15 15.374 2.175 0.373 0.738 0.857 0.643 CB 1.297 15 residues pruned to eliminate duplicates Z: 14 9.190 2.104 0.457 0.474 0.615 0.231 CB 1.387 Z: 9 8.501 1.792 0.341 0.844 0.875 0.750 O 1.063 Z: 8 6.339 1.842 0.068 0.769 0.857 0.714 CB 1.120 8 residues pruned to eliminate duplicates Z: 9 10.585 1.864 0.153 0.843 1.000 0.625 O 1.297 9 residues pruned to eliminate duplicates Z: 10 11.227 1.914 0.240 0.747 0.889 0.556 O 1.422 19 residues pruned to eliminate duplicates Z: 10 13.089 1.894 0.406 0.822 1.000 0.778 CB 1.239 10 residues pruned to eliminate duplicates Z: 10 10.560 1.727 0.141 0.910 1.000 0.889 CB 1.267 10 residues pruned to eliminate duplicates Z: 9 9.340 1.824 0.353 0.760 0.875 0.625 N 1.213 8 residues pruned to eliminate duplicates Z: 10 6.548 1.381 0.326 0.684 1.000 0.889 CB 1.007 6 residues pruned to eliminate duplicates Z: 6 5.024 1.473 0.518 0.356 1.000 0.600 N 1.173 Z: 6 11.035 1.657 0.786 0.879 1.000 0.800 CB 1.209 6 residues pruned to eliminate duplicates Z: 6 6.860 1.569 0.290 0.887 1.000 1.000 O 1.093 6 residues pruned to eliminate duplicates Z: 8 6.184 1.572 0.312 0.708 0.857 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 7 3.318 1.726 0.387 0.246 0.667 0.500 CB 1.138 Z: 8 4.699 1.468 0.447 0.617 0.714 0.429 CB 1.049 Z: 6 7.993 1.798 0.608 0.722 0.800 0.200 CB 1.264 7 residues pruned to eliminate duplicates 7 1.852 1.800 0.207 0.131 0.500 0.333 CB 1.103 ? Z: 11 10.139 1.471 0.780 0.692 0.900 0.300 CB 1.142 9 residues pruned to eliminate duplicates Z: 6 7.277 1.711 0.412 0.826 0.800 0.600 CB 1.269 6 residues pruned to eliminate duplicates Z: 6 2.964 1.894 0.025 0.568 0.600 0.400 CB 1.065 Z: 8 7.967 1.702 0.096 0.663 1.000 0.429 O 1.388 Z: 9 10.746 1.904 0.363 0.841 1.000 0.750 O 1.092 16 residues pruned to eliminate duplicates Z: 11 10.355 2.021 0.282 0.779 1.000 0.900 CB 0.988 11 residues pruned to eliminate duplicates Z: 11 6.987 1.959 -0.022 0.603 0.900 0.600 CB 1.162 11 residues pruned to eliminate duplicates Z: 12 14.150 2.185 0.332 0.763 0.909 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 7 12.625 2.307 0.589 0.757 1.000 0.667 CB 1.119 7 residues pruned to eliminate duplicates Z: 9 8.253 2.015 0.595 0.284 0.875 0.375 CB 1.323 9 residues pruned to eliminate duplicates Z: 6 12.282 2.309 0.478 0.676 0.800 0.400 N 1.711 6 residues pruned to eliminate duplicates Z: 9 10.022 1.916 0.799 0.810 0.875 0.750 CB 0.897 9 residues pruned to eliminate duplicates Z: 7 9.869 2.023 0.674 0.652 0.667 0.500 CB 1.549 7 residues pruned to eliminate duplicates Z: 7 9.922 2.080 0.769 0.655 0.833 0.500 CB 1.144 6 residues pruned to eliminate duplicates Z: 14 15.174 2.354 0.009 0.800 0.923 0.769 CB 1.476 14 residues pruned to eliminate duplicates Z: 15 9.791 2.095 0.152 0.510 0.714 0.286 N 1.503 15 residues pruned to eliminate duplicates Z: 10 8.905 2.170 0.055 0.636 0.667 0.556 CB 1.713 10 residues pruned to eliminate duplicates Z: 10 26.210 2.390 0.602 0.872 1.000 0.778 CB 1.664 10 residues pruned to eliminate duplicates Z: 8 21.086 2.324 0.760 0.842 1.000 0.857 CB 1.452 8 residues pruned to eliminate duplicates Z: 12 19.464 2.341 0.386 0.873 0.909 0.818 CB 1.449 12 residues pruned to eliminate duplicates Z: 16 18.699 2.186 0.416 0.719 1.000 0.600 CB 1.279 16 residues pruned to eliminate duplicates Z: 13 13.020 2.255 0.401 0.655 0.750 0.500 CB 1.373 13 residues pruned to eliminate duplicates Z: 12 21.856 2.416 0.399 0.879 1.000 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 17 17.167 2.207 0.344 0.710 0.938 0.688 CB 1.275 17 residues pruned to eliminate duplicates Z: 11 16.041 2.121 0.379 0.777 1.000 0.700 CB 1.358 18 residues pruned to eliminate duplicates Z: 16 22.828 2.170 0.372 0.900 1.000 0.867 CB 1.414 17 residues pruned to eliminate duplicates Z: 15 20.587 2.221 0.336 0.850 0.929 0.786 CB 1.480 15 residues pruned to eliminate duplicates Z: 7 6.418 1.867 0.642 0.673 0.667 0.333 N 1.093 Z: 7 10.350 1.731 0.517 0.832 1.000 0.667 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 7.447 1.639 0.178 0.864 1.000 0.667 N 1.154 7 residues pruned to eliminate duplicates Z: 6 6.992 1.645 0.487 0.753 1.000 0.600 N 1.020 5 residues pruned to eliminate duplicates Z: 9 10.589 1.670 0.525 0.818 1.000 0.875 CB 1.115 7 residues pruned to eliminate duplicates Z: 8 7.182 1.609 0.480 0.695 1.000 0.571 CB 0.954 8 residues pruned to eliminate duplicates Z: 9 11.388 2.011 0.460 0.438 0.875 0.250 CB 1.671 14 residues pruned to eliminate duplicates Z: 11 15.638 1.959 0.422 0.753 0.900 0.500 CB 1.575 11 residues pruned to eliminate duplicates Z: 12 10.569 2.038 0.295 0.422 0.909 0.273 CB 1.440 12 residues pruned to eliminate duplicates Z: 13 10.782 1.830 0.299 0.515 0.833 0.667 CB 1.549 12 residues pruned to eliminate duplicates Z: 10 11.220 2.120 0.285 0.703 0.778 0.556 CB 1.467 12 residues pruned to eliminate duplicates Z: 12 14.988 1.937 0.435 0.728 0.818 0.273 N 1.617 12 residues pruned to eliminate duplicates Z: 15 13.351 2.002 0.609 0.554 0.714 0.500 CB 1.471 15 residues pruned to eliminate duplicates Z: 12 5.041 1.683 0.421 0.338 0.727 0.455 N 1.043 12 residues pruned to eliminate duplicates Z: 16 15.116 1.935 0.541 0.629 0.800 0.400 N 1.450 16 residues pruned to eliminate duplicates Z: 18 18.424 1.988 0.465 0.729 0.824 0.588 N 1.516 26 residues pruned to eliminate duplicates Z: 17 12.785 1.708 0.460 0.721 0.938 0.562 CB 1.120 17 residues pruned to eliminate duplicates Z: 18 11.303 1.794 0.359 0.680 0.765 0.353 CB 1.247 18 residues pruned to eliminate duplicates Z: 9 4.784 2.048 0.095 0.280 0.750 0.250 CB 1.289 10 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 7 E: 8 F: 15 G: 11 H: 6 I: 7 J: 13 K: 14 L: 10 M: 17 N: 15 CC for partial structure against native data = 13.52 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.583, Connect. = 0.586 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.715, Connect. = 0.656 for dens.mod. cycle 3 = 0.300, Contrast = 0.707, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.678 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.682 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.684 for dens.mod. cycle 8 = 0.300, Contrast = 0.681, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.677, Connect. = 0.688 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1625 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 305 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.618 2.526 0.001 0.710 0.800 0.400 CB 1.941 B: 6 10.520 2.394 0.195 0.702 0.800 0.600 O 1.710 6 residues pruned to eliminate duplicates C: 9 8.309 2.025 0.706 0.818 0.750 0.625 CB 0.861 D: 14 16.673 2.137 0.420 0.800 0.846 0.615 CB 1.385 6 residues pruned to eliminate duplicates E: 9 13.095 1.996 0.761 0.802 0.875 0.750 CB 1.156 F: 8 10.396 2.039 0.467 0.488 1.000 0.571 CB 1.329 G: 10 6.272 1.821 0.268 0.467 0.667 0.556 CB 1.405 6 residues pruned to eliminate duplicates H: 6 3.150 1.620 0.046 0.610 0.800 0.600 CB 0.936 I: 7 3.346 1.833 0.410 0.245 0.667 0.167 O 1.064 J: 8 2.877 1.827 0.068 0.425 0.714 0.571 CB 0.843 K: 9 8.022 1.815 0.235 0.785 1.000 1.000 CB 0.985 L: 9 7.554 1.840 0.146 0.697 1.000 0.750 CB 1.059 9 residues pruned to eliminate duplicates M: 7 4.128 1.560 0.370 0.490 1.000 0.333 CB 0.796 N: 11 5.293 1.775 0.479 0.380 0.700 0.700 CB 1.035 O: 14 15.890 1.979 0.368 0.863 1.000 0.769 CB 1.194 13 residues pruned to eliminate duplicates P: 9 12.585 2.157 0.228 0.890 1.000 0.875 CB 1.208 Q: 10 11.374 1.996 0.569 0.761 0.889 0.778 CB 1.080 R: 17 14.664 1.805 0.618 0.794 0.938 0.375 CB 1.035 9 residues pruned to eliminate duplicates S: 7 7.137 1.708 0.156 0.808 1.000 0.833 CB 1.128 7 residues pruned to eliminate duplicates T: 8 11.412 2.145 0.461 0.815 0.857 0.714 CB 1.222 9 residues pruned to eliminate duplicates U: 9 12.741 1.819 0.455 0.878 0.875 0.625 N 1.412 V: 8 11.214 2.000 0.439 0.584 0.857 0.714 O 1.584 W: 6 4.944 1.821 -0.084 0.816 1.000 1.000 CB 1.007 6 residues pruned to eliminate duplicates X: 11 5.017 1.726 0.392 0.552 0.700 0.300 CB 0.897 Y: 9 5.290 1.869 0.258 0.508 0.625 0.625 CB 1.262 9 residues pruned to eliminate duplicates Z: 7 4.278 1.560 0.637 0.565 0.833 0.500 N 0.770 Z: 13 7.155 1.921 0.346 0.382 0.667 0.333 N 1.359 13 residues pruned to eliminate duplicates Z: 9 4.993 1.920 -0.174 0.627 1.000 0.500 CB 0.988 9 residues pruned to eliminate duplicates Z: 11 10.721 2.094 0.020 0.901 1.000 1.000 CB 1.132 11 residues pruned to eliminate duplicates Z: 13 9.457 2.128 0.140 0.699 0.833 0.417 CB 1.126 Z: 8 4.104 1.443 0.292 0.666 0.714 0.714 CB 0.999 Z: 7 2.954 1.428 0.640 0.385 0.667 0.667 N 0.873 Z: 10 10.103 1.738 0.157 0.755 0.889 0.556 N 1.501 9 residues pruned to eliminate duplicates 7 1.929 1.835 -0.040 0.332 0.500 0.167 CB 1.075 ? Z: 11 4.300 1.751 0.100 0.308 0.700 0.400 CB 1.248 Z: 7 4.639 1.606 0.494 0.373 0.667 0.667 O 1.356 Z: 7 3.793 1.819 -0.290 0.620 1.000 0.667 CB 1.070 Z: 14 5.628 1.686 0.016 0.303 0.923 0.538 O 1.229 5 residues pruned to eliminate duplicates 6 1.558 1.432 0.248 0.491 0.600 0.200 O 0.656 ? Z: 8 4.942 2.084 0.100 0.826 1.000 0.857 CB 0.615 Z: 11 2.929 1.866 0.792 0.311 0.300 0.100 N 1.138 Z: 11 7.311 1.629 0.357 0.800 0.800 0.700 N 1.005 Z: 8 3.116 1.475 0.297 0.322 0.857 0.286 N 0.874 Z: 6 4.067 1.504 0.397 0.441 0.800 0.600 N 1.149 Z: 12 2.171 1.496 0.174 0.187 0.727 0.182 CB 0.746 Z: 7 4.024 1.839 0.397 0.304 0.667 0.500 CB 1.193 Z: 6 4.749 1.656 0.234 0.600 1.000 0.600 CB 0.945 Z: 6 3.817 1.585 0.173 0.440 0.800 0.600 CB 1.221 6 1.575 1.586 0.300 0.100 0.600 0.400 CB 0.949 ? Z: 7 8.599 1.674 0.500 0.748 1.000 0.667 CB 1.121 Z: 6 7.376 1.562 0.658 0.648 1.000 0.600 CB 1.110 Z: 6 2.418 2.120 0.184 0.243 0.600 0.200 CB 0.967 Z: 9 4.633 1.888 0.463 0.194 0.625 0.375 CB 1.366 Z: 6 2.775 1.263 0.118 0.556 1.000 0.600 CB 0.832 Z: 6 2.918 1.292 0.123 0.618 0.800 0.600 CB 1.006 7 1.946 1.332 0.006 0.252 0.833 0.333 CB 0.946 ? Z: 9 6.520 1.779 0.762 0.458 0.750 0.500 N 1.024 Z: 6 11.458 2.301 0.084 0.651 1.000 0.800 O 1.785 6 residues pruned to eliminate duplicates 7 1.928 1.741 -0.067 0.104 0.667 0.333 O 1.205 ? Z: 6 7.533 1.863 0.497 0.665 0.800 0.800 N 1.296 Z: 7 3.382 1.453 -0.147 0.543 1.000 0.667 CB 1.069 Z: 6 2.058 1.764 -0.341 0.722 1.000 0.800 CB 0.648 6 residues pruned to eliminate duplicates Z: 7 2.138 1.487 0.979 0.408 0.500 0.333 CB 0.653 Z: 6 3.379 1.436 0.157 0.635 0.800 0.800 CB 1.001 Z: 6 4.225 1.994 0.151 0.774 0.800 0.800 CB 0.808 6 residues pruned to eliminate duplicates Z: 14 13.374 2.108 0.309 0.839 1.000 0.846 CB 1.004 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.286 2.211 0.212 0.640 0.857 0.571 CB 1.196 8 residues pruned to eliminate duplicates Z: 10 14.466 2.305 0.476 0.565 0.889 0.667 CB 1.497 11 residues pruned to eliminate duplicates Z: 11 12.004 2.235 0.232 0.827 1.000 0.700 CB 1.039 11 residues pruned to eliminate duplicates Z: 8 8.521 2.165 0.385 0.803 1.000 0.714 CB 0.825 8 residues pruned to eliminate duplicates Z: 14 7.009 2.090 0.155 0.393 0.769 0.462 CB 1.173 12 residues pruned to eliminate duplicates Z: 9 8.730 2.143 0.110 0.822 1.000 0.875 CB 0.981 9 residues pruned to eliminate duplicates Z: 15 7.676 2.218 0.025 0.522 0.786 0.357 CB 1.124 15 residues pruned to eliminate duplicates Z: 14 14.182 2.109 0.612 0.714 0.769 0.692 CB 1.239 17 residues pruned to eliminate duplicates Z: 14 15.934 2.080 0.213 0.889 1.000 0.923 CB 1.262 13 residues pruned to eliminate duplicates Z: 15 14.961 1.964 0.249 0.857 1.000 0.571 CB 1.202 15 residues pruned to eliminate duplicates Z: 15 11.687 2.145 -0.034 0.782 0.857 0.857 CB 1.371 15 residues pruned to eliminate duplicates Z: 15 14.902 2.027 0.364 0.750 0.929 0.714 CB 1.241 15 residues pruned to eliminate duplicates Z: 6 6.622 1.899 0.122 0.744 0.800 0.600 CB 1.396 14 residues pruned to eliminate duplicates Z: 8 6.914 1.900 0.594 0.554 0.714 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 11 12.040 1.850 0.328 0.652 1.000 0.800 CB 1.345 11 residues pruned to eliminate duplicates Z: 10 10.663 1.931 0.009 0.687 1.000 0.667 N 1.538 9 residues pruned to eliminate duplicates Z: 11 13.120 1.888 0.163 0.903 1.000 1.000 CB 1.347 11 residues pruned to eliminate duplicates Z: 11 14.011 1.878 0.242 0.855 1.000 0.700 CB 1.402 11 residues pruned to eliminate duplicates Z: 11 11.077 1.846 0.036 0.857 1.000 0.700 CB 1.349 11 residues pruned to eliminate duplicates Z: 10 8.829 1.795 0.450 0.683 0.778 0.333 CB 1.229 10 residues pruned to eliminate duplicates Z: 9 7.301 1.724 0.734 0.575 0.625 0.125 N 1.285 9 residues pruned to eliminate duplicates Z: 6 5.769 1.570 0.420 0.733 0.800 0.200 N 1.172 6 residues pruned to eliminate duplicates Z: 8 8.207 1.555 0.368 0.737 1.000 0.714 N 1.179 8 residues pruned to eliminate duplicates Z: 7 4.782 1.448 0.322 0.871 1.000 0.833 CB 0.745 7 residues pruned to eliminate duplicates Z: 6 4.108 1.628 0.436 0.528 0.800 0.200 CB 0.956 Z: 7 6.895 1.509 0.362 0.673 1.000 0.167 O 1.168 7 residues pruned to eliminate duplicates Z: 6 10.009 1.677 0.619 0.860 1.000 0.400 N 1.212 6 residues pruned to eliminate duplicates Z: 6 7.689 1.631 1.017 0.851 0.800 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 7 5.635 1.754 0.517 0.637 0.667 0.000 N 1.141 7 residues pruned to eliminate duplicates Z: 8 4.695 1.730 0.321 0.554 0.571 0.000 CB 1.288 8 residues pruned to eliminate duplicates Z: 8 8.267 2.010 0.670 0.622 0.714 0.143 N 1.161 8 residues pruned to eliminate duplicates Z: 10 4.886 1.619 0.642 0.424 0.667 0.333 N 0.995 10 residues pruned to eliminate duplicates Z: 9 6.328 2.117 -0.263 0.585 0.875 0.250 O 1.510 9 residues pruned to eliminate duplicates Z: 12 6.068 1.867 0.238 0.427 0.727 0.273 N 1.174 12 residues pruned to eliminate duplicates Z: 11 9.869 2.054 0.181 0.652 0.900 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 15 8.707 1.907 0.342 0.509 0.857 0.500 CB 1.051 15 residues pruned to eliminate duplicates Z: 11 18.974 2.186 0.515 0.858 1.000 0.700 CB 1.334 11 residues pruned to eliminate duplicates Z: 11 19.526 2.228 0.513 0.886 1.000 1.000 CB 1.321 13 residues pruned to eliminate duplicates Z: 9 16.813 2.074 0.611 0.735 1.000 0.500 CB 1.441 7 residues pruned to eliminate duplicates Z: 10 13.849 2.049 0.802 0.804 0.778 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 12 10.121 2.074 0.610 0.646 0.727 0.545 CB 1.096 12 residues pruned to eliminate duplicates Z: 8 11.080 2.055 0.494 0.822 0.857 0.571 CB 1.204 8 residues pruned to eliminate duplicates Z: 8 5.395 1.787 0.422 0.577 0.714 0.571 N 1.043 6 residues pruned to eliminate duplicates Z: 8 9.068 1.561 0.614 0.769 1.000 0.857 CB 1.072 5 residues pruned to eliminate duplicates Z: 8 6.892 1.714 0.401 0.586 0.857 0.286 N 1.166 8 residues pruned to eliminate duplicates Z: 13 8.977 1.710 0.258 0.619 0.833 0.583 CB 1.292 23 residues pruned to eliminate duplicates Z: 11 2.317 1.358 0.085 0.248 0.800 0.500 CB 0.832 7 residues pruned to eliminate duplicates Z: 10 13.686 2.031 0.268 0.840 0.889 0.667 CB 1.487 21 residues pruned to eliminate duplicates Z: 10 12.306 1.938 0.097 0.840 1.000 0.444 CB 1.439 9 residues pruned to eliminate duplicates Z: 10 9.180 1.982 0.145 0.759 0.778 0.556 CB 1.378 10 residues pruned to eliminate duplicates Z: 12 12.021 1.857 0.533 0.598 0.818 0.455 CB 1.417 11 residues pruned to eliminate duplicates Z: 16 13.293 1.820 0.417 0.773 0.933 0.667 CB 1.120 11 residues pruned to eliminate duplicates Z: 13 11.463 1.785 0.398 0.866 0.917 0.750 CB 1.059 13 residues pruned to eliminate duplicates Z: 16 11.367 1.849 0.332 0.451 0.867 0.533 CB 1.446 16 residues pruned to eliminate duplicates Z: 14 13.098 1.860 0.371 0.572 0.923 0.385 CB 1.439 13 residues pruned to eliminate duplicates Z: 16 17.650 1.883 0.402 0.814 0.933 0.533 CB 1.408 25 residues pruned to eliminate duplicates Z: 15 19.739 1.947 0.458 0.864 1.000 0.714 CB 1.363 15 residues pruned to eliminate duplicates Z: 16 10.852 1.851 0.359 0.490 0.800 0.400 CB 1.406 16 residues pruned to eliminate duplicates Z: 20 8.900 1.780 0.305 0.380 0.789 0.316 CB 1.265 18 residues pruned to eliminate duplicates Z: 11 16.090 2.343 0.187 0.769 1.000 0.600 CB 1.442 20 residues pruned to eliminate duplicates Z: 13 16.077 2.243 0.350 0.511 0.917 0.500 CB 1.653 13 residues pruned to eliminate duplicates Z: 14 20.990 2.190 0.298 0.829 1.000 0.615 CB 1.540 14 residues pruned to eliminate duplicates Z: 12 21.411 2.228 0.387 0.792 1.000 0.636 O 1.616 14 residues pruned to eliminate duplicates Z: 12 22.945 2.258 0.463 0.839 1.000 0.636 CB 1.564 11 residues pruned to eliminate duplicates Z: 13 12.123 1.973 0.393 0.798 0.833 0.583 CB 1.177 13 residues pruned to eliminate duplicates Z: 11 14.359 2.202 0.555 0.693 0.800 0.500 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 10.696 2.053 0.437 0.263 0.833 0.417 CB 1.646 Z: 8 13.421 1.948 0.620 0.848 1.000 0.714 CB 1.192 9 residues pruned to eliminate duplicates Z: 11 19.438 2.188 0.557 0.748 0.900 0.400 CB 1.606 23 residues pruned to eliminate duplicates Z: 9 11.675 2.124 0.124 0.650 0.875 0.375 CB 1.718 9 residues pruned to eliminate duplicates Z: 12 13.823 2.163 0.200 0.637 0.909 0.455 CB 1.553 12 residues pruned to eliminate duplicates Z: 12 17.909 2.358 0.332 0.646 0.818 0.727 CB 1.833 11 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 15 F: 11 G: 8 H: 6 I: 7 J: 14 K: 22 L: 14 CC for partial structure against native data = 10.37 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.598, Connect. = 0.581 for dens.mod. cycle 1 = 0.300, Contrast = 0.704, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.655 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.713, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.679 for dens.mod. cycle 6 = 0.300, Contrast = 0.702, Connect. = 0.682 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.686 for dens.mod. cycle 8 = 0.300, Contrast = 0.693, Connect. = 0.688 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.690 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1622 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 316 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 16.871 1.649 0.413 0.894 1.000 0.733 O 1.342 B: 11 21.220 2.209 0.637 0.841 1.000 0.800 CB 1.383 C: 12 13.782 2.092 0.139 0.888 1.000 0.909 CB 1.257 D: 14 20.358 2.145 0.602 0.824 0.846 0.538 CB 1.466 11 residues pruned to eliminate duplicates E: 7 13.813 1.871 0.595 0.833 1.000 0.833 CB 1.417 F: 8 6.337 1.987 0.595 0.534 0.714 0.429 CB 1.023 6 1.770 1.683 0.200 0.310 0.600 0.600 CB 0.806 ? G: 6 9.300 1.943 0.545 0.815 0.800 0.800 CB 1.317 H: 6 5.092 1.757 0.387 0.578 0.800 0.600 N 1.083 I: 13 10.940 1.836 0.145 0.781 0.917 0.583 CB 1.279 13 residues pruned to eliminate duplicates J: 12 8.871 2.015 0.515 0.795 0.818 0.545 CB 0.827 12 residues pruned to eliminate duplicates K: 9 9.313 1.927 0.080 0.734 0.875 0.625 O 1.465 9 residues pruned to eliminate duplicates L: 6 2.937 1.456 0.275 0.593 0.800 0.400 O 0.810 M: 7 3.934 1.538 0.913 0.308 0.833 0.333 O 0.811 N: 6 6.723 1.780 0.159 0.837 1.000 0.800 O 1.090 O: 7 4.255 1.890 -0.119 0.845 1.000 0.667 CB 0.776 P: 7 3.532 1.409 0.728 0.326 0.667 0.500 CB 1.075 Q: 9 21.371 2.251 0.637 0.773 1.000 0.750 CB 1.611 9 residues pruned to eliminate duplicates R: 7 5.032 1.477 0.162 0.806 1.000 0.833 O 0.917 S: 6 5.143 1.635 0.537 0.474 1.000 0.600 N 0.940 T: 14 4.162 1.686 0.056 0.310 0.769 0.538 CB 1.041 5 residues pruned to eliminate duplicates U: 9 6.876 1.932 -0.086 0.418 0.875 0.750 O 1.712 V: 11 6.595 1.804 0.349 0.389 0.700 0.400 N 1.378 W: 8 5.661 1.643 0.806 0.403 0.714 0.429 CB 1.119 X: 10 13.817 1.830 0.599 0.831 0.889 0.667 N 1.331 22 residues pruned to eliminate duplicates Y: 6 5.383 1.795 0.440 0.462 0.800 0.800 N 1.211 5 residues pruned to eliminate duplicates Z: 7 2.252 1.437 0.536 0.249 0.500 0.333 O 1.113 Z: 8 3.691 1.564 0.321 0.309 0.857 0.286 CB 0.973 Z: 10 6.237 1.677 0.415 0.338 0.889 0.556 CB 1.177 Z: 8 7.134 1.709 0.985 0.603 1.000 0.857 CB 0.721 Z: 8 9.264 2.056 0.290 0.839 1.000 1.000 CB 0.986 Z: 9 8.602 1.707 0.107 0.719 1.000 0.750 O 1.320 Z: 7 6.945 2.405 0.097 0.769 1.000 0.833 CB 0.847 7 residues pruned to eliminate duplicates Z: 13 3.711 1.476 0.205 0.256 0.750 0.333 CB 1.063 Z: 6 3.533 1.295 0.325 0.437 0.800 0.800 CB 1.229 Z: 6 3.815 1.872 0.552 0.296 0.600 0.400 O 1.229 Z: 9 8.425 1.919 0.368 0.888 1.000 0.875 CB 0.818 10 residues pruned to eliminate duplicates Z: 7 6.022 1.290 0.525 0.741 1.000 0.833 N 1.007 Z: 10 13.077 1.826 0.624 0.798 0.889 0.556 CB 1.274 10 residues pruned to eliminate duplicates Z: 8 3.918 1.693 0.647 0.257 0.714 0.286 O 0.982 Z: 8 4.945 1.738 -0.025 0.396 0.857 0.429 CB 1.436 Z: 7 4.371 1.663 0.560 0.540 0.833 0.500 CB 0.794 Z: 8 2.113 1.918 0.253 0.204 0.429 0.429 N 1.102 Z: 6 2.362 1.650 0.349 0.425 0.600 0.400 CB 0.856 Z: 7 2.395 1.593 0.115 0.235 0.667 0.500 CB 1.124 Z: 9 2.160 1.512 0.261 0.291 0.625 0.375 N 0.810 6 1.491 1.572 -0.007 0.284 0.600 0.400 CB 0.908 ? Z: 7 4.370 1.753 0.405 0.260 0.833 0.667 CB 1.144 Z: 16 4.164 1.740 0.284 0.253 0.667 0.267 CB 0.959 16 residues pruned to eliminate duplicates Z: 20 6.017 1.678 0.339 0.294 0.737 0.526 N 1.051 Z: 6 5.750 1.775 0.436 0.519 0.800 0.400 CB 1.237 26 residues pruned to eliminate duplicates Z: 6 2.734 1.357 0.234 0.509 0.800 0.400 CB 0.906 Z: 10 4.148 1.708 -0.055 0.403 0.889 0.556 CB 1.066 Z: 8 4.912 1.805 0.259 0.596 0.857 0.571 CB 0.870 Z: 6 4.676 1.516 0.110 0.572 1.000 0.800 N 1.159 Z: 6 2.169 1.153 -0.076 0.746 1.000 0.600 O 0.731 Z: 9 4.059 1.755 0.417 0.248 0.625 0.125 N 1.235 Z: 6 3.330 1.546 0.189 0.394 1.000 0.400 CB 0.907 Z: 6 2.090 1.350 0.098 0.384 0.800 0.600 O 0.892 Z: 10 4.414 1.801 0.432 0.304 0.556 0.333 CB 1.278 Z: 9 2.585 1.403 0.281 0.364 0.625 0.500 CB 0.942 7 1.235 1.768 0.469 0.243 0.500 0.333 CB 0.522 ? Z: 11 4.803 1.652 -0.055 0.302 0.900 0.400 O 1.348 8 residues pruned to eliminate duplicates Z: 10 2.362 1.586 0.174 0.266 0.667 0.444 O 0.828 Using tripeptides from previous cycle as seeds Z: 6 6.752 1.663 0.433 0.462 1.000 0.400 CB 1.318 11 residues pruned to eliminate duplicates Z: 13 11.944 2.077 0.224 0.771 0.833 0.667 CB 1.281 9 residues pruned to eliminate duplicates Z: 6 9.301 2.096 0.252 0.689 0.800 0.200 CB 1.666 6 residues pruned to eliminate duplicates Z: 12 4.796 1.848 0.140 0.233 0.636 0.182 CB 1.470 12 residues pruned to eliminate duplicates Z: 12 5.362 1.770 0.406 0.501 0.636 0.364 CB 1.020 12 residues pruned to eliminate duplicates Z: 12 7.394 1.868 0.504 0.493 0.636 0.364 N 1.255 12 residues pruned to eliminate duplicates Z: 13 7.346 1.822 0.582 0.452 0.667 0.333 N 1.160 13 residues pruned to eliminate duplicates Z: 15 8.839 1.733 0.685 0.406 0.714 0.214 CB 1.249 15 residues pruned to eliminate duplicates Z: 8 2.899 1.610 0.254 0.457 0.571 0.286 N 0.993 8 residues pruned to eliminate duplicates Z: 11 7.734 1.828 0.717 0.469 0.600 0.400 CB 1.340 11 residues pruned to eliminate duplicates Z: 14 16.381 1.908 0.334 0.893 0.923 0.846 CB 1.388 13 residues pruned to eliminate duplicates Z: 14 20.994 1.907 0.545 0.864 1.000 0.692 CB 1.450 14 residues pruned to eliminate duplicates Z: 14 16.815 1.963 0.283 0.869 1.000 0.846 CB 1.352 14 residues pruned to eliminate duplicates Z: 7 3.666 1.535 0.187 0.583 0.833 0.500 O 0.910 7 residues pruned to eliminate duplicates Z: 9 8.284 1.724 0.623 0.679 1.000 0.500 CB 0.888 Z: 10 12.932 1.804 0.592 0.887 1.000 0.778 CB 1.082 18 residues pruned to eliminate duplicates Z: 8 11.371 1.846 0.809 0.821 1.000 0.857 CB 0.974 8 residues pruned to eliminate duplicates Z: 6 4.689 1.795 0.118 0.683 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 8 12.162 1.943 0.627 0.590 0.857 0.429 CB 1.556 Z: 9 11.824 1.644 0.637 0.845 1.000 0.750 CB 1.155 8 residues pruned to eliminate duplicates Z: 12 9.937 1.685 0.437 0.782 0.818 0.545 CB 1.180 20 residues pruned to eliminate duplicates Z: 10 7.181 1.872 0.311 0.454 0.667 0.222 CB 1.533 10 residues pruned to eliminate duplicates Z: 6 2.819 1.402 0.366 0.618 0.800 0.800 N 0.736 Z: 7 3.725 1.552 0.321 0.452 0.833 0.167 O 0.935 Z: 6 4.644 1.277 1.077 0.801 0.800 0.600 N 0.752 6 residues pruned to eliminate duplicates Z: 8 5.382 1.562 0.460 0.618 0.857 0.571 CB 0.931 8 residues pruned to eliminate duplicates Z: 6 11.748 1.781 0.708 0.719 1.000 0.400 N 1.417 7 residues pruned to eliminate duplicates Z: 12 8.618 1.763 0.460 0.645 0.818 0.727 O 1.078 5 residues pruned to eliminate duplicates Z: 7 2.825 1.605 0.375 0.607 0.500 0.333 N 0.944 7 residues pruned to eliminate duplicates Z: 11 9.000 2.062 0.403 0.603 0.600 0.400 N 1.487 11 residues pruned to eliminate duplicates Z: 15 18.624 1.902 0.590 0.759 0.929 0.857 CB 1.407 21 residues pruned to eliminate duplicates Z: 8 6.286 1.925 -0.141 0.823 1.000 0.857 O 1.085 8 residues pruned to eliminate duplicates Z: 9 10.171 2.034 0.772 0.695 0.750 0.625 CB 1.113 9 residues pruned to eliminate duplicates Z: 10 13.555 2.112 0.571 0.480 0.889 0.556 CB 1.564 10 residues pruned to eliminate duplicates Z: 10 16.709 2.046 0.715 0.859 1.000 0.778 CB 1.167 11 residues pruned to eliminate duplicates Z: 10 14.099 1.930 1.141 0.800 0.778 0.667 N 1.125 10 residues pruned to eliminate duplicates Z: 10 8.635 1.828 0.860 0.472 0.778 0.222 CB 1.119 9 residues pruned to eliminate duplicates Z: 18 13.261 1.731 0.257 0.725 0.941 0.706 O 1.282 18 residues pruned to eliminate duplicates Z: 9 5.630 1.821 0.516 0.426 0.625 0.125 N 1.246 Z: 11 16.137 1.823 0.541 0.835 1.000 0.800 CB 1.361 20 residues pruned to eliminate duplicates Z: 11 8.331 1.832 0.153 0.703 0.800 0.400 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 7.226 1.952 -0.013 0.571 0.778 0.333 O 1.500 10 residues pruned to eliminate duplicates Z: 16 10.205 1.694 0.455 0.488 0.800 0.533 O 1.353 13 residues pruned to eliminate duplicates Z: 12 13.757 1.872 0.342 0.837 0.909 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 9 12.003 2.014 0.478 0.556 0.875 0.625 CB 1.542 9 residues pruned to eliminate duplicates Z: 12 11.618 1.974 0.650 0.565 0.818 0.455 CB 1.235 12 residues pruned to eliminate duplicates Z: 12 8.602 1.913 0.229 0.420 0.909 0.364 CB 1.318 12 residues pruned to eliminate duplicates Z: 15 13.730 1.789 0.494 0.658 0.929 0.714 N 1.276 15 residues pruned to eliminate duplicates Z: 9 10.609 1.822 0.268 0.705 1.000 0.500 N 1.348 9 residues pruned to eliminate duplicates Z: 10 3.891 1.688 0.425 0.350 0.556 0.556 CB 1.142 Z: 14 12.709 1.785 0.710 0.738 0.846 0.538 CB 1.102 22 residues pruned to eliminate duplicates Z: 15 15.185 1.929 0.304 0.655 0.857 0.571 CB 1.629 16 residues pruned to eliminate duplicates Z: 15 14.466 1.825 0.370 0.769 0.857 0.714 CB 1.422 15 residues pruned to eliminate duplicates Z: 15 25.236 2.219 0.520 0.877 1.000 0.786 CB 1.453 14 residues pruned to eliminate duplicates Z: 6 6.446 1.921 0.835 0.638 0.600 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 14 15.753 2.147 0.188 0.798 0.923 0.615 CB 1.430 14 residues pruned to eliminate duplicates Z: 11 9.786 1.895 0.541 0.607 0.800 0.700 CB 1.197 10 residues pruned to eliminate duplicates Z: 13 17.841 2.155 0.416 0.861 0.917 0.750 CB 1.353 13 residues pruned to eliminate duplicates Z: 10 20.119 2.390 0.294 0.872 0.889 0.778 CB 1.779 10 residues pruned to eliminate duplicates Z: 9 17.314 2.284 0.360 0.641 1.000 0.500 CB 1.727 9 residues pruned to eliminate duplicates Z: 13 12.000 2.057 0.234 0.479 0.833 0.417 O 1.672 13 residues pruned to eliminate duplicates Z: 14 18.100 2.281 0.301 0.674 0.846 0.538 CB 1.702 14 residues pruned to eliminate duplicates Z: 11 16.635 2.242 0.444 0.683 0.900 0.400 CB 1.526 11 residues pruned to eliminate duplicates Z: 14 24.255 2.444 0.261 0.893 1.000 0.769 CB 1.567 15 residues pruned to eliminate duplicates 129 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 6 F: 9 G: 8 H: 14 I: 11 J: 7 K: 15 L: 20 M: 15 CC for partial structure against native data = 9.58 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.569, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.609 for dens.mod. cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.649 for dens.mod. cycle 3 = 0.300, Contrast = 0.701, Connect. = 0.662 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.677 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.682 for dens.mod. cycle 7 = 0.300, Contrast = 0.692, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.689, Connect. = 0.688 for dens.mod. cycle 9 = 0.300, Contrast = 0.687, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1606 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.975 1.982 0.363 0.795 0.909 0.727 CB 1.230 B: 9 8.077 1.956 0.082 0.640 1.000 0.625 CB 1.183 C: 12 13.688 2.204 0.462 0.854 0.818 0.636 CB 1.156 D: 14 9.008 1.642 0.425 0.754 0.923 0.692 CB 0.922 E: 6 5.519 2.084 0.800 0.766 0.800 0.400 CB 0.649 F: 10 11.334 1.976 0.215 0.837 0.889 0.667 CB 1.324 10 residues pruned to eliminate duplicates G: 7 8.228 2.103 0.181 0.704 0.833 0.500 CB 1.348 7 residues pruned to eliminate duplicates H: 13 21.674 2.216 0.510 0.836 1.000 0.833 CB 1.399 6 residues pruned to eliminate duplicates I: 8 8.573 1.923 0.286 0.820 1.000 0.714 CB 0.992 7 residues pruned to eliminate duplicates J: 13 13.000 1.916 0.641 0.712 0.833 0.667 CB 1.182 13 residues pruned to eliminate duplicates K: 12 15.061 1.915 0.659 0.896 0.818 0.818 CB 1.252 11 residues pruned to eliminate duplicates L: 7 10.629 2.247 0.057 0.852 1.000 0.667 CB 1.352 9 residues pruned to eliminate duplicates M: 8 7.700 2.300 -0.057 0.831 1.000 0.857 CB 1.008 N: 8 10.459 1.927 0.141 0.853 1.000 0.714 N 1.328 O: 11 13.935 2.104 1.049 0.751 0.800 0.700 CB 1.022 10 residues pruned to eliminate duplicates P: 9 10.795 2.280 0.299 0.877 1.000 1.000 CB 0.936 Q: 6 4.146 1.809 0.341 0.379 0.600 0.200 N 1.449 R: 12 14.731 2.078 0.294 0.876 1.000 0.364 CB 1.201 12 residues pruned to eliminate duplicates S: 9 9.632 1.820 0.433 0.860 1.000 0.750 CB 0.960 8 residues pruned to eliminate duplicates 6 1.876 1.429 0.869 0.282 0.600 0.400 N 0.670 ? T: 11 4.953 1.824 -0.090 0.782 0.900 0.700 CB 0.818 11 residues pruned to eliminate duplicates U: 10 13.254 1.837 0.257 0.839 1.000 0.778 CB 1.428 10 residues pruned to eliminate duplicates V: 10 7.001 1.977 -0.148 0.793 0.889 0.556 CB 1.206 10 residues pruned to eliminate duplicates W: 7 4.464 2.151 -0.017 0.424 0.833 0.500 CB 1.119 X: 8 6.667 1.784 0.560 0.286 0.857 0.429 CB 1.344 Y: 7 9.449 1.931 0.317 0.839 1.000 0.667 CB 1.133 7 residues pruned to eliminate duplicates Z: 8 9.027 1.900 0.168 0.770 1.000 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 9 2.844 2.019 0.017 0.312 0.500 0.375 CB 1.206 Z: 7 4.055 1.770 0.165 0.361 0.833 0.500 CB 1.119 Z: 12 5.664 1.647 0.980 0.153 0.636 0.364 CB 1.261 Z: 8 5.724 1.651 0.614 0.342 0.857 0.429 N 1.125 Z: 7 4.582 1.880 0.424 0.239 0.667 0.333 CB 1.419 Z: 7 7.386 1.884 0.445 0.571 1.000 0.333 CB 1.035 Z: 15 12.965 1.888 0.278 0.838 0.857 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 10 14.220 2.189 0.582 0.815 0.889 0.778 CB 1.171 10 residues pruned to eliminate duplicates Z: 13 11.955 2.085 0.287 0.812 0.833 0.417 CB 1.176 13 residues pruned to eliminate duplicates Z: 7 4.832 1.621 0.747 0.244 0.833 0.500 N 1.124 Z: 8 4.510 1.615 0.420 0.340 0.714 0.286 N 1.239 Z: 8 2.811 1.828 0.538 0.244 0.571 0.286 CB 0.890 8 residues pruned to eliminate duplicates Z: 8 3.344 1.724 0.830 0.338 0.571 0.429 CB 0.837 Z: 15 12.697 1.952 0.502 0.829 1.000 0.500 CB 0.871 15 residues pruned to eliminate duplicates Z: 7 4.954 1.410 0.463 0.656 0.833 0.500 N 1.017 Z: 8 7.733 2.023 0.381 0.542 0.714 0.429 CB 1.406 8 residues pruned to eliminate duplicates 6 1.968 1.302 0.030 0.418 1.000 0.600 CB 0.715 ? Z: 10 4.795 1.807 0.371 0.638 0.778 0.667 CB 0.729 6 residues pruned to eliminate duplicates Z: 12 6.717 1.753 0.496 0.195 0.818 0.455 CB 1.359 Z: 6 6.065 1.647 0.484 0.574 0.800 0.600 CB 1.292 Z: 7 3.318 1.759 0.140 0.616 0.833 0.333 CB 0.726 7 residues pruned to eliminate duplicates Z: 6 2.250 1.316 0.283 0.291 0.800 0.200 O 0.942 Z: 7 4.832 1.770 0.680 0.738 1.000 0.833 CB 0.536 7 residues pruned to eliminate duplicates Z: 6 4.371 1.860 -0.103 0.490 0.800 0.400 CB 1.480 Z: 7 5.649 1.500 1.178 0.371 0.833 0.333 N 0.972 Z: 13 13.174 1.959 0.520 0.708 0.917 0.500 CB 1.153 11 residues pruned to eliminate duplicates Z: 7 4.410 1.417 0.718 0.490 0.833 0.500 CB 0.897 Z: 6 2.012 1.298 0.383 0.654 0.800 0.800 CB 0.543 Z: 7 2.046 1.428 0.615 0.327 0.667 0.500 O 0.657 6 1.709 1.280 0.569 0.296 0.600 0.600 CB 0.797 ? Z: 6 4.015 1.290 0.686 0.528 1.000 0.600 N 0.803 Z: 7 2.569 1.348 0.399 0.303 0.833 0.500 N 0.831 Z: 10 3.000 1.378 -0.089 0.425 0.889 0.222 CB 0.969 6 1.324 1.200 0.110 0.295 0.600 0.600 O 0.932 ? 6 1.929 1.675 0.138 0.305 0.800 0.400 CB 0.702 ? Z: 6 2.876 1.874 0.046 0.403 0.800 0.400 N 0.909 6 residues pruned to eliminate duplicates Z: 7 3.774 1.520 0.806 0.245 0.667 0.333 CB 1.129 Z: 13 5.661 1.803 0.285 0.337 0.833 0.667 CB 1.010 Z: 8 2.023 1.431 -0.053 0.299 0.714 0.286 CB 0.988 Z: 6 2.209 1.245 0.061 0.549 0.800 0.600 N 0.891 Z: 8 10.518 2.153 0.238 0.836 1.000 0.571 CB 1.117 20 residues pruned to eliminate duplicates Z: 6 2.688 1.281 0.285 0.413 0.800 0.600 N 1.000 Z: 8 3.267 1.306 0.427 0.373 0.857 0.571 CB 0.885 Using tripeptides from previous cycle as seeds 7 1.912 1.139 0.171 0.269 0.833 0.667 C 0.913 ? Z: 12 4.021 1.662 0.371 0.298 0.636 0.455 CB 1.048 Z: 6 3.165 1.443 0.478 0.289 1.000 0.800 CB 0.841 Z: 7 3.028 1.446 0.453 0.402 0.667 0.500 CB 0.978 Z: 8 4.851 1.329 0.506 0.674 0.857 0.571 CB 0.910 5 residues pruned to eliminate duplicates Z: 6 2.548 1.422 0.223 0.340 0.800 0.800 CB 0.976 Z: 11 18.423 2.050 0.343 0.898 1.000 0.800 O 1.513 11 residues pruned to eliminate duplicates Z: 10 14.063 2.092 0.125 0.885 1.000 1.000 CB 1.438 10 residues pruned to eliminate duplicates Z: 8 7.283 2.087 0.230 0.468 0.857 0.714 CB 1.292 8 residues pruned to eliminate duplicates Z: 14 12.331 1.974 0.454 0.493 0.846 0.615 CB 1.418 14 residues pruned to eliminate duplicates Z: 12 11.813 2.023 0.132 0.670 0.909 0.636 CB 1.462 12 residues pruned to eliminate duplicates Z: 14 10.025 1.874 0.521 0.637 0.769 0.385 CB 1.115 14 residues pruned to eliminate duplicates Z: 14 6.300 1.750 0.355 0.342 0.769 0.308 CB 1.138 14 residues pruned to eliminate duplicates Z: 8 4.215 1.624 0.275 0.632 0.714 0.429 CB 0.951 8 residues pruned to eliminate duplicates Z: 6 8.034 2.007 0.108 0.644 1.000 0.400 CB 1.413 6 residues pruned to eliminate duplicates Z: 6 9.988 2.005 0.353 0.828 1.000 0.600 CB 1.240 6 residues pruned to eliminate duplicates Z: 7 5.942 1.984 0.309 0.485 0.833 0.500 CB 1.138 Z: 7 4.991 1.782 0.296 0.744 0.833 0.667 CB 0.851 5 residues pruned to eliminate duplicates Z: 7 9.936 1.896 0.489 0.853 1.000 1.000 CB 1.062 8 residues pruned to eliminate duplicates Z: 8 7.293 1.648 0.797 0.886 1.000 1.000 CB 0.672 15 residues pruned to eliminate duplicates Z: 7 5.538 1.715 0.155 0.753 1.000 0.500 CB 0.911 7 residues pruned to eliminate duplicates Z: 7 5.434 1.836 0.289 0.602 0.833 0.500 CB 1.020 7 residues pruned to eliminate duplicates Z: 7 4.751 1.952 0.586 0.585 0.833 0.500 CB 0.693 6 1.983 1.577 -0.283 0.541 1.000 0.400 O 0.754 ? Z: 7 2.288 1.613 0.385 0.206 0.500 0.167 CB 1.184 Z: 7 4.208 1.523 0.608 0.433 0.833 0.333 CB 0.902 7 residues pruned to eliminate duplicates Z: 13 15.182 2.108 0.206 0.853 1.000 0.667 CB 1.275 13 residues pruned to eliminate duplicates Z: 11 13.728 2.206 0.412 0.615 0.800 0.400 N 1.563 11 residues pruned to eliminate duplicates Z: 7 5.690 2.078 0.535 0.532 0.667 0.667 N 1.058 7 residues pruned to eliminate duplicates Z: 11 7.020 2.042 0.363 0.517 0.700 0.500 CB 1.120 11 residues pruned to eliminate duplicates Z: 13 16.076 2.237 0.484 0.763 0.917 0.667 CB 1.207 13 residues pruned to eliminate duplicates Z: 17 15.541 2.006 0.621 0.660 0.812 0.625 CB 1.268 17 residues pruned to eliminate duplicates Z: 13 14.664 2.123 0.378 0.663 0.833 0.500 CB 1.493 13 residues pruned to eliminate duplicates Z: 17 13.493 2.008 0.608 0.664 0.875 0.562 CB 1.026 17 residues pruned to eliminate duplicates Z: 9 9.283 2.224 0.612 0.687 0.750 0.375 CB 1.028 9 residues pruned to eliminate duplicates Z: 12 7.722 1.709 0.797 0.275 0.818 0.455 CB 1.196 6 residues pruned to eliminate duplicates Z: 8 15.356 2.215 0.469 0.799 1.000 0.714 CB 1.373 14 residues pruned to eliminate duplicates Z: 14 18.222 2.142 0.688 0.753 0.923 0.538 CB 1.208 14 residues pruned to eliminate duplicates Z: 8 13.647 2.216 0.876 0.808 0.857 0.286 CB 1.106 8 residues pruned to eliminate duplicates Z: 6 4.094 1.553 0.177 0.718 0.800 0.000 O 1.028 Z: 12 11.167 1.821 0.073 0.888 1.000 0.636 O 1.242 15 residues pruned to eliminate duplicates Z: 11 10.702 1.726 0.349 0.835 1.000 0.800 O 1.088 11 residues pruned to eliminate duplicates Z: 10 12.590 2.012 0.504 0.684 0.889 0.778 N 1.318 12 residues pruned to eliminate duplicates Z: 9 12.419 2.054 0.414 0.758 0.875 0.625 CB 1.374 9 residues pruned to eliminate duplicates Z: 9 16.336 2.200 0.333 0.594 1.000 0.500 N 1.800 9 residues pruned to eliminate duplicates Z: 10 6.698 2.129 0.069 0.367 0.667 0.444 CB 1.697 10 residues pruned to eliminate duplicates Z: 8 4.170 1.874 0.259 0.378 0.714 0.429 N 1.065 8 residues pruned to eliminate duplicates Z: 6 9.390 2.054 0.623 0.661 0.800 0.600 N 1.356 6 residues pruned to eliminate duplicates Z: 9 12.581 1.823 0.526 0.680 1.000 0.500 N 1.355 10 residues pruned to eliminate duplicates Z: 12 10.807 1.834 0.288 0.708 0.909 0.364 CB 1.256 12 residues pruned to eliminate duplicates Z: 10 4.213 1.643 0.618 0.244 0.667 0.556 CB 1.065 Z: 13 13.709 1.801 0.304 0.824 1.000 0.917 CB 1.273 13 residues pruned to eliminate duplicates Z: 12 11.323 1.998 0.146 0.634 0.818 0.364 CB 1.608 Z: 13 19.214 2.094 0.569 0.760 0.917 0.500 CB 1.462 24 residues pruned to eliminate duplicates Z: 12 22.249 2.219 0.684 0.850 0.909 0.727 CB 1.463 13 residues pruned to eliminate duplicates Z: 12 15.569 2.097 0.343 0.843 0.909 0.636 CB 1.365 12 residues pruned to eliminate duplicates Z: 12 21.540 2.235 0.507 0.834 0.909 0.636 CB 1.590 12 residues pruned to eliminate duplicates Z: 12 20.643 2.181 0.543 0.747 0.909 0.545 CB 1.632 12 residues pruned to eliminate duplicates Z: 9 27.423 2.449 0.508 0.900 1.000 0.875 CB 1.875 10 residues pruned to eliminate duplicates Z: 10 15.578 2.301 0.165 0.847 0.889 0.667 CB 1.618 10 residues pruned to eliminate duplicates Z: 9 12.955 2.305 0.334 0.673 0.750 0.625 N 1.693 9 residues pruned to eliminate duplicates Z: 10 12.328 1.921 0.414 0.685 0.889 0.778 O 1.436 7 residues pruned to eliminate duplicates Z: 13 19.098 2.158 0.493 0.748 0.917 0.667 CB 1.496 13 residues pruned to eliminate duplicates Z: 11 13.650 2.106 0.196 0.752 0.900 0.800 CB 1.521 12 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 10 E: 6 F: 10 G: 14 H: 11 I: 7 J: 14 K: 14 L: 14 CC for partial structure against native data = 10.75 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.586, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.691, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.712, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.705, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.687, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.689 for dens.mod. cycle 9 = 0.300, Contrast = 0.678, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1556 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 329 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 15.596 1.954 0.244 0.809 0.923 0.615 CB 1.472 B: 11 9.878 2.191 0.790 0.764 0.700 0.400 CB 0.901 C: 6 3.817 2.426 -0.360 0.445 1.000 0.400 CB 1.164 D: 9 16.553 2.189 0.426 0.842 0.875 0.875 CB 1.596 E: 10 15.278 2.204 0.265 0.840 1.000 0.556 CB 1.363 12 residues pruned to eliminate duplicates F: 13 13.321 1.912 0.556 0.796 0.833 0.750 CB 1.197 G: 9 17.634 2.121 0.401 0.768 0.875 0.875 O 1.891 13 residues pruned to eliminate duplicates H: 6 3.381 1.896 0.073 0.458 0.800 0.400 CB 0.969 I: 11 14.785 2.025 0.229 0.894 1.000 0.900 CB 1.347 11 residues pruned to eliminate duplicates J: 12 17.596 1.985 0.368 0.857 1.000 0.818 N 1.439 12 residues pruned to eliminate duplicates K: 12 23.998 2.263 0.638 0.857 0.909 0.636 O 1.582 9 residues pruned to eliminate duplicates L: 8 3.859 1.822 0.761 0.206 0.429 0.429 CB 1.503 M: 6 4.614 2.022 0.521 0.586 0.600 0.400 CB 1.030 N: 6 3.646 1.822 0.561 0.291 0.800 0.400 O 0.906 O: 11 13.380 2.277 0.503 0.651 0.800 0.400 CB 1.343 11 residues pruned to eliminate duplicates P: 11 13.319 2.141 0.213 0.785 1.000 0.700 CB 1.262 Q: 6 4.396 1.854 0.535 0.280 1.000 0.400 O 0.885 R: 9 7.663 2.058 0.120 0.531 0.750 0.625 N 1.520 9 residues pruned to eliminate duplicates S: 7 4.643 1.528 0.671 0.397 0.833 0.500 N 0.992 T: 12 14.933 2.137 0.599 0.850 0.909 0.636 CB 1.073 U: 15 7.179 1.674 0.501 0.422 0.786 0.643 CB 1.054 V: 8 10.520 2.179 0.350 0.536 0.857 0.571 CB 1.522 6 residues pruned to eliminate duplicates W: 14 10.042 1.834 0.100 0.868 0.923 0.769 CB 1.094 8 residues pruned to eliminate duplicates 6 1.702 1.273 1.443 0.289 0.600 0.400 N 0.517 ? X: 11 14.722 2.016 0.424 0.523 1.000 0.400 N 1.585 11 residues pruned to eliminate duplicates Y: 11 8.902 2.048 -0.143 0.526 0.900 0.600 N 1.736 11 residues pruned to eliminate duplicates Z: 8 4.406 1.796 0.183 0.275 0.714 0.571 N 1.416 Z: 9 4.010 1.502 0.381 0.366 0.875 0.500 CB 0.902 Z: 10 11.528 2.058 0.595 0.747 0.667 0.444 CB 1.407 8 residues pruned to eliminate duplicates Z: 6 11.814 1.782 0.721 0.754 1.000 1.000 CB 1.374 5 residues pruned to eliminate duplicates Z: 14 9.533 1.958 0.465 0.417 0.846 0.615 CB 1.188 6 0.724 1.503 0.018 0.372 0.600 0.400 CB 0.404 ? Z: 13 11.276 2.004 0.153 0.805 1.000 0.917 CB 1.079 13 residues pruned to eliminate duplicates Z: 6 3.913 1.611 0.629 0.423 0.600 0.600 O 1.205 Z: 6 4.284 1.514 0.399 0.375 1.000 0.600 CB 1.034 Z: 16 14.840 1.815 0.356 0.703 0.933 0.667 CB 1.387 15 residues pruned to eliminate duplicates Z: 6 4.397 1.882 -0.006 0.468 1.000 0.600 N 1.086 Z: 6 2.897 1.180 0.729 0.472 0.800 0.400 CA 0.817 Z: 7 7.011 1.944 0.190 0.435 1.000 0.833 CB 1.324 Z: 8 4.643 1.795 0.506 0.491 0.714 0.571 N 0.918 Z: 9 3.600 1.337 0.098 0.463 0.875 0.500 CB 1.029 6 1.560 1.472 0.081 0.366 0.800 0.400 CB 0.633 ? Z: 7 3.824 1.462 0.631 0.319 0.667 0.333 C 1.199 Z: 11 3.057 1.487 0.215 0.300 0.700 0.300 CB 0.955 Z: 9 3.511 1.690 0.570 0.370 0.625 0.375 N 0.860 8 residues pruned to eliminate duplicates Z: 6 3.395 1.438 0.310 0.313 0.800 0.800 CB 1.239 Z: 14 5.970 1.973 0.634 0.470 0.769 0.538 CB 0.689 Z: 8 2.665 1.154 0.302 0.302 0.857 0.286 O 0.976 Z: 11 8.673 1.874 0.437 0.652 0.900 0.600 CB 0.982 Z: 9 9.003 2.156 0.561 0.352 0.750 0.375 N 1.479 14 residues pruned to eliminate duplicates 8 1.413 1.156 0.160 0.327 0.571 0.286 CB 0.843 ? Z: 6 3.394 1.055 0.588 0.614 1.000 0.800 C 0.814 6 1.232 1.246 0.139 0.290 0.600 0.400 CB 0.818 ? 8 1.868 1.001 0.134 0.575 0.857 0.714 N 0.675 ? Z: 9 3.325 1.341 0.207 0.392 0.750 0.625 N 1.086 Z: 6 2.138 1.294 0.289 0.178 1.000 0.400 CB 0.846 Z: 9 12.901 1.919 0.705 0.535 0.875 0.500 O 1.539 9 residues pruned to eliminate duplicates Z: 7 2.974 1.425 0.127 0.262 0.833 0.333 N 1.191 Using tripeptides from previous cycle as seeds Z: 6 2.541 1.587 -0.104 0.498 0.800 0.400 CB 1.001 Z: 6 2.460 1.402 0.230 0.480 0.800 0.400 N 0.814 Z: 7 6.326 1.478 0.602 0.689 0.833 0.667 O 1.100 Z: 6 9.360 1.840 0.094 0.733 1.000 0.600 O 1.687 6 residues pruned to eliminate duplicates Z: 8 5.270 1.586 0.476 0.417 0.714 0.286 CA 1.300 7 residues pruned to eliminate duplicates Z: 7 6.439 1.602 0.531 0.725 0.833 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 7 7.434 1.676 0.682 0.580 0.833 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 8 6.210 1.621 0.638 0.605 0.714 0.429 N 1.121 7 residues pruned to eliminate duplicates Z: 6 8.283 1.621 0.471 0.840 1.000 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 9 19.270 2.241 0.392 0.687 1.000 0.750 N 1.840 9 residues pruned to eliminate duplicates Z: 9 6.575 2.196 0.234 0.453 0.625 0.500 CB 1.440 9 residues pruned to eliminate duplicates Z: 17 4.971 1.894 0.144 0.242 0.562 0.312 CB 1.375 22 residues pruned to eliminate duplicates Z: 13 10.495 2.055 -0.051 0.856 0.917 0.833 CB 1.249 13 residues pruned to eliminate duplicates Z: 14 10.742 2.004 0.312 0.440 0.923 0.615 CB 1.306 14 residues pruned to eliminate duplicates Z: 15 9.459 1.967 0.271 0.652 0.786 0.643 CB 1.117 15 residues pruned to eliminate duplicates Z: 12 12.208 2.222 0.132 0.701 1.000 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 13 12.732 2.152 0.122 0.810 0.833 0.583 CB 1.395 13 residues pruned to eliminate duplicates Z: 14 11.332 2.021 0.329 0.804 0.692 0.538 CB 1.297 14 residues pruned to eliminate duplicates Z: 13 11.814 1.950 0.470 0.743 0.750 0.333 CB 1.276 13 residues pruned to eliminate duplicates Z: 8 4.948 1.747 0.500 0.642 0.714 0.571 CB 0.875 Z: 7 3.922 1.925 0.162 0.687 0.667 0.500 CB 0.904 7 residues pruned to eliminate duplicates Z: 6 9.739 2.036 0.628 0.529 0.800 0.400 N 1.596 Z: 9 9.270 1.790 0.478 0.863 1.000 0.875 CB 0.909 6 residues pruned to eliminate duplicates Z: 9 7.090 1.727 0.323 0.895 1.000 0.875 CB 0.786 8 residues pruned to eliminate duplicates Z: 7 6.131 1.754 0.376 0.875 1.000 0.833 CB 0.754 8 residues pruned to eliminate duplicates Z: 8 8.103 1.663 0.499 0.866 1.000 0.714 CB 0.899 7 residues pruned to eliminate duplicates Z: 7 5.461 1.736 0.302 0.835 0.833 0.833 CB 0.887 7 residues pruned to eliminate duplicates Z: 6 4.275 1.591 0.222 0.648 0.800 0.400 CB 1.071 6 residues pruned to eliminate duplicates Z: 7 9.565 1.848 0.622 0.676 1.000 0.500 CB 1.108 6 residues pruned to eliminate duplicates Z: 7 4.763 1.503 0.436 0.693 0.833 0.500 O 0.907 Z: 6 5.555 1.553 0.640 0.794 0.800 0.400 CB 0.942 6 residues pruned to eliminate duplicates Z: 7 4.935 1.494 0.397 0.765 0.833 0.500 O 0.916 7 residues pruned to eliminate duplicates Z: 12 15.083 2.271 0.380 0.760 0.818 0.636 O 1.408 12 residues pruned to eliminate duplicates Z: 10 13.001 2.184 0.093 0.620 0.889 0.444 N 1.823 10 residues pruned to eliminate duplicates Z: 10 8.737 2.110 0.384 0.424 0.778 0.111 N 1.388 10 residues pruned to eliminate duplicates Z: 12 20.227 2.306 0.617 0.734 0.909 0.636 CB 1.458 12 residues pruned to eliminate duplicates Z: 11 23.398 2.412 0.430 0.823 1.000 0.800 CB 1.622 35 residues pruned to eliminate duplicates Z: 14 20.185 2.281 0.508 0.788 0.923 0.692 CB 1.369 14 residues pruned to eliminate duplicates Z: 12 17.959 2.288 0.308 0.837 0.909 0.727 CB 1.489 12 residues pruned to eliminate duplicates Z: 12 20.508 2.383 0.513 0.739 0.818 0.545 CB 1.693 12 residues pruned to eliminate duplicates Z: 12 15.450 2.295 0.698 0.708 0.818 0.545 CB 1.210 21 residues pruned to eliminate duplicates Z: 11 20.848 2.467 0.585 0.793 0.800 0.700 CB 1.630 11 residues pruned to eliminate duplicates Z: 14 12.887 2.219 0.320 0.714 0.769 0.538 CB 1.306 13 residues pruned to eliminate duplicates Z: 11 16.538 2.324 0.672 0.676 0.800 0.500 CB 1.431 12 residues pruned to eliminate duplicates Z: 16 17.675 1.904 0.317 0.762 0.933 0.733 CB 1.545 16 residues pruned to eliminate duplicates Z: 7 7.400 2.058 0.050 0.701 0.833 0.333 CB 1.397 Z: 15 15.161 1.848 0.365 0.763 0.857 0.714 N 1.484 22 residues pruned to eliminate duplicates Z: 16 17.242 1.979 0.484 0.761 0.800 0.667 CB 1.503 16 residues pruned to eliminate duplicates Z: 12 17.216 2.152 0.272 0.753 0.909 0.727 CB 1.665 11 residues pruned to eliminate duplicates Z: 10 14.000 2.114 0.116 0.712 1.000 0.556 O 1.632 10 residues pruned to eliminate duplicates Z: 10 13.379 2.070 0.214 0.685 1.000 0.667 CB 1.498 10 residues pruned to eliminate duplicates Z: 10 8.493 2.050 0.168 0.602 0.889 0.444 CB 1.207 10 residues pruned to eliminate duplicates Z: 15 13.570 2.020 0.327 0.516 0.786 0.714 N 1.694 15 residues pruned to eliminate duplicates Z: 14 15.569 1.988 0.470 0.514 0.923 0.538 CB 1.579 14 residues pruned to eliminate duplicates Z: 16 17.655 1.877 0.599 0.526 1.000 0.533 N 1.480 14 residues pruned to eliminate duplicates Z: 14 20.395 2.070 0.430 0.769 0.923 0.692 CB 1.631 16 residues pruned to eliminate duplicates Z: 12 17.725 2.237 0.604 0.727 0.909 0.455 CB 1.335 12 residues pruned to eliminate duplicates Z: 7 2.917 1.852 -0.026 0.666 0.667 0.500 CB 0.849 7 residues pruned to eliminate duplicates Z: 17 10.998 2.052 0.213 0.566 0.875 0.375 CB 1.184 17 residues pruned to eliminate duplicates Z: 11 17.371 2.229 0.505 0.664 0.900 0.500 CB 1.564 11 residues pruned to eliminate duplicates Z: 12 11.892 2.098 0.456 0.598 0.727 0.545 CB 1.471 12 residues pruned to eliminate duplicates Z: 9 24.573 2.381 0.560 0.883 0.875 0.875 N 1.934 9 residues pruned to eliminate duplicates Z: 11 25.226 2.295 0.475 0.885 1.000 0.900 N 1.701 10 residues pruned to eliminate duplicates Z: 12 16.367 1.869 0.498 0.857 1.000 0.818 CB 1.299 12 residues pruned to eliminate duplicates Z: 11 19.534 2.351 0.639 0.707 0.800 0.700 CB 1.660 11 residues pruned to eliminate duplicates Z: 13 19.067 2.188 0.490 0.801 0.917 0.750 CB 1.416 12 residues pruned to eliminate duplicates Z: 11 22.723 2.144 0.665 0.873 1.000 0.800 CB 1.466 11 residues pruned to eliminate duplicates Z: 10 17.498 2.141 0.420 0.866 0.889 0.667 CB 1.579 10 residues pruned to eliminate duplicates 142 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 8 E: 6 F: 9 G: 6 H: 9 I: 22 J: 11 K: 7 L: 13 M: 16 N: 14 CC for partial structure against native data = 12.97 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.616, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.711, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.737, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.724, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.717, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.711, Connect. = 0.678 for dens.mod. cycle 6 = 0.300, Contrast = 0.706, Connect. = 0.681 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.686 for dens.mod. cycle 9 = 0.300, Contrast = 0.693, Connect. = 0.687 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1599 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 311 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 17.444 2.098 0.666 0.906 0.929 0.857 CB 1.021 B: 14 10.694 1.755 0.155 0.754 0.923 0.769 CB 1.265 C: 10 7.144 2.366 0.266 0.593 0.667 0.333 CB 1.091 10 residues pruned to eliminate duplicates D: 9 10.043 2.054 -0.035 0.716 1.000 0.500 N 1.473 E: 13 10.949 1.791 0.047 0.805 1.000 0.917 CB 1.292 12 residues pruned to eliminate duplicates F: 14 16.619 1.861 0.532 0.853 0.923 0.769 CB 1.295 13 residues pruned to eliminate duplicates G: 6 3.764 1.903 0.064 0.496 0.600 0.600 O 1.392 H: 14 11.271 1.795 -0.015 0.896 1.000 0.846 CB 1.266 13 residues pruned to eliminate duplicates I: 12 6.477 1.678 0.622 0.403 0.818 0.545 CB 0.971 J: 7 10.089 2.198 0.522 0.701 0.667 0.667 CB 1.538 K: 8 9.165 2.101 0.766 0.314 0.714 0.429 N 1.605 L: 15 6.246 1.795 0.210 0.674 0.786 0.500 CB 0.833 12 residues pruned to eliminate duplicates M: 15 15.361 2.080 0.329 0.896 0.929 0.786 CB 1.146 15 residues pruned to eliminate duplicates N: 13 17.969 2.136 0.564 0.787 0.917 0.500 CB 1.317 12 residues pruned to eliminate duplicates O: 13 16.622 2.141 0.421 0.846 0.917 0.833 CB 1.278 14 residues pruned to eliminate duplicates P: 6 7.607 1.863 0.214 0.812 1.000 0.800 CB 1.146 Q: 14 20.199 2.107 0.596 0.864 1.000 0.846 CB 1.221 15 residues pruned to eliminate duplicates R: 7 8.866 1.778 0.641 0.712 0.833 0.667 CB 1.228 S: 7 4.958 1.538 0.338 0.837 0.833 0.833 O 0.883 T: 8 14.991 2.210 0.693 0.688 1.000 0.857 CB 1.275 8 residues pruned to eliminate duplicates U: 8 4.906 1.501 0.255 0.865 1.000 0.714 CB 0.721 V: 7 3.729 1.776 -0.106 0.772 0.833 0.833 CB 0.905 8 residues pruned to eliminate duplicates W: 12 5.880 1.927 0.013 0.287 0.727 0.545 CB 1.585 12 residues pruned to eliminate duplicates X: 13 16.842 2.290 0.304 0.840 0.833 0.750 CB 1.458 14 residues pruned to eliminate duplicates Y: 6 5.633 1.881 0.287 0.573 0.800 0.800 CB 1.213 Z: 13 19.565 2.217 0.343 0.881 1.000 0.917 CB 1.374 18 residues pruned to eliminate duplicates Z: 6 2.909 1.883 0.206 0.633 0.600 0.600 CB 0.843 Z: 16 4.326 1.757 0.251 0.317 0.800 0.400 CB 0.777 16 residues pruned to eliminate duplicates Z: 9 6.915 1.871 0.362 0.463 0.750 0.500 N 1.327 Z: 14 20.591 2.219 0.357 0.851 0.923 0.923 CB 1.520 14 residues pruned to eliminate duplicates Z: 11 11.298 2.189 0.522 0.794 0.900 0.800 CB 0.921 Z: 7 3.061 1.599 0.084 0.353 0.833 0.667 CB 1.015 Z: 8 8.010 1.903 0.765 0.451 0.857 0.571 N 1.105 8 residues pruned to eliminate duplicates Z: 14 14.878 1.969 0.391 0.785 0.769 0.615 CB 1.524 14 residues pruned to eliminate duplicates Z: 7 6.394 2.078 0.073 0.368 0.833 0.333 N 1.620 Z: 9 6.642 1.653 0.553 0.521 0.875 0.500 N 1.024 9 residues pruned to eliminate duplicates Z: 6 2.932 1.680 -0.010 0.390 1.000 0.400 CB 0.886 Z: 15 9.091 1.826 0.426 0.415 0.786 0.500 CB 1.298 16 residues pruned to eliminate duplicates Z: 14 8.731 1.873 0.283 0.714 1.000 0.538 CB 0.830 14 residues pruned to eliminate duplicates Z: 7 2.429 1.831 0.232 0.271 0.500 0.333 O 1.140 Z: 10 5.723 1.933 0.689 0.320 0.667 0.222 N 1.069 Z: 9 6.876 1.800 0.577 0.312 0.750 0.250 CB 1.407 14 residues pruned to eliminate duplicates 7 1.603 1.675 0.323 0.083 0.500 0.167 N 1.012 ? Z: 9 2.429 1.558 0.252 0.189 0.625 0.375 N 1.022 Z: 9 8.150 1.694 0.909 0.352 0.875 0.500 N 1.195 Z: 14 3.090 1.402 0.318 0.204 0.692 0.308 N 0.952 Z: 6 4.101 1.403 0.833 0.420 0.800 0.400 CB 0.969 Z: 12 7.487 1.929 0.184 0.499 0.636 0.364 O 1.555 Z: 12 13.036 1.939 0.813 0.563 0.727 0.636 CB 1.446 21 residues pruned to eliminate duplicates 7 1.775 1.353 0.473 0.243 0.667 0.333 CB 0.735 ? 7 1.472 1.342 -0.088 0.235 0.833 0.500 CB 0.802 ? Z: 6 3.656 1.250 0.069 0.740 1.000 0.600 CB 0.987 Z: 13 6.994 1.776 0.094 0.521 0.917 0.417 CB 1.111 13 residues pruned to eliminate duplicates Z: 9 3.645 1.544 0.545 0.244 0.750 0.375 CB 0.968 Z: 8 2.336 1.443 0.068 0.256 0.857 0.429 N 0.884 Z: 10 4.917 1.567 0.489 0.367 0.778 0.444 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 2.936 1.419 0.625 0.142 0.833 0.167 N 0.972 Z: 7 2.046 1.411 0.102 0.359 0.667 0.500 N 0.939 Z: 6 3.471 1.935 0.301 0.100 0.800 0.600 CB 1.285 Z: 7 2.860 1.414 -0.147 0.564 0.833 0.500 N 1.092 Z: 7 6.721 2.003 0.559 0.499 0.833 0.333 CB 1.056 Using tripeptides from previous cycle as seeds Z: 8 3.488 1.598 0.098 0.324 0.714 0.143 O 1.277 Z: 6 3.252 1.494 0.231 0.450 1.000 0.600 CB 0.833 6 residues pruned to eliminate duplicates Z: 6 3.879 1.628 0.410 0.460 0.800 0.600 CB 0.984 6 residues pruned to eliminate duplicates Z: 7 4.254 1.637 0.382 0.381 0.833 0.500 CB 1.045 8 residues pruned to eliminate duplicates Z: 6 3.258 1.268 0.492 0.442 1.000 0.800 CB 0.818 4 residues pruned to eliminate duplicates Z: 6 5.833 1.579 0.586 0.654 0.800 0.400 CB 1.129 Z: 7 6.451 2.030 0.451 0.583 0.667 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 12 10.748 1.906 0.456 0.581 0.818 0.636 CB 1.321 8 residues pruned to eliminate duplicates Z: 8 11.375 2.089 0.178 0.858 1.000 0.857 CB 1.287 9 residues pruned to eliminate duplicates Z: 6 12.520 2.096 0.500 0.868 1.000 1.000 CB 1.302 6 residues pruned to eliminate duplicates Z: 14 8.019 1.858 0.296 0.679 0.769 0.538 CB 1.018 14 residues pruned to eliminate duplicates Z: 12 12.290 2.104 0.387 0.705 0.727 0.545 CB 1.449 12 residues pruned to eliminate duplicates Z: 13 11.623 2.026 0.291 0.830 0.917 0.917 CB 1.053 Z: 10 11.315 2.084 0.275 0.764 0.889 0.667 CB 1.263 21 residues pruned to eliminate duplicates Z: 14 11.013 1.991 0.306 0.774 0.846 0.615 CB 1.089 13 residues pruned to eliminate duplicates Z: 6 5.535 1.812 -0.008 0.799 1.000 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 12 10.736 1.945 0.152 0.720 0.818 0.636 CB 1.447 12 residues pruned to eliminate duplicates Z: 6 3.560 1.934 -0.060 0.613 1.000 0.800 CB 0.787 6 residues pruned to eliminate duplicates Z: 6 6.307 1.792 0.893 0.534 0.800 0.400 N 1.005 Z: 10 9.874 1.807 0.425 0.889 1.000 0.889 CB 0.921 Z: 9 10.111 1.894 0.368 0.877 1.000 1.000 CB 1.002 10 residues pruned to eliminate duplicates Z: 7 3.552 1.564 0.489 0.793 1.000 0.833 CB 0.481 7 residues pruned to eliminate duplicates Z: 8 5.708 1.958 0.240 0.385 0.714 0.429 N 1.405 7 residues pruned to eliminate duplicates Z: 8 8.607 1.839 0.308 0.870 1.000 1.000 CB 0.987 8 residues pruned to eliminate duplicates Z: 6 5.889 1.923 0.293 0.634 0.800 0.400 CB 1.168 Z: 7 6.957 1.705 0.415 0.823 0.833 0.667 CB 1.068 13 residues pruned to eliminate duplicates Z: 9 6.337 1.741 0.267 0.418 0.875 0.125 CB 1.264 Z: 7 5.606 1.657 0.893 0.616 0.667 0.500 O 0.981 Z: 8 3.632 1.571 0.892 0.517 0.571 0.429 CB 0.795 8 residues pruned to eliminate duplicates Z: 7 5.621 1.536 1.050 0.661 0.833 0.500 CB 0.754 7 residues pruned to eliminate duplicates Z: 10 8.937 2.113 0.107 0.746 1.000 0.556 CB 1.022 11 residues pruned to eliminate duplicates Z: 6 8.124 1.984 0.007 0.745 1.000 0.800 N 1.461 8 residues pruned to eliminate duplicates Z: 12 10.761 1.966 0.253 0.801 0.909 0.909 CB 1.115 12 residues pruned to eliminate duplicates Z: 8 4.950 1.812 -0.029 0.685 1.000 0.286 CB 0.897 8 residues pruned to eliminate duplicates Z: 9 16.058 2.335 0.224 0.765 1.000 0.750 CB 1.571 9 residues pruned to eliminate duplicates Z: 11 17.872 2.332 0.254 0.786 0.900 0.800 CB 1.669 10 residues pruned to eliminate duplicates Z: 9 14.792 2.226 0.616 0.760 1.000 0.625 CB 1.154 9 residues pruned to eliminate duplicates Z: 11 13.490 2.346 0.571 0.445 0.700 0.400 CB 1.751 11 residues pruned to eliminate duplicates Z: 10 11.023 2.320 0.273 0.655 0.667 0.444 CB 1.616 10 residues pruned to eliminate duplicates Z: 9 10.317 2.044 0.408 0.575 0.750 0.500 CB 1.573 9 residues pruned to eliminate duplicates Z: 10 11.438 2.209 0.407 0.619 0.889 0.667 CB 1.233 10 residues pruned to eliminate duplicates Z: 10 6.281 1.736 0.273 0.446 0.778 0.333 CB 1.287 10 residues pruned to eliminate duplicates Z: 12 13.584 1.957 0.373 0.657 0.818 0.727 N 1.610 12 residues pruned to eliminate duplicates Z: 12 13.082 2.009 0.244 0.692 0.818 0.636 CB 1.619 12 residues pruned to eliminate duplicates Z: 13 14.445 1.929 0.379 0.619 0.917 0.667 CB 1.528 13 residues pruned to eliminate duplicates Z: 12 14.240 1.975 0.426 0.704 0.818 0.364 CB 1.548 12 residues pruned to eliminate duplicates Z: 12 13.557 2.006 0.576 0.714 0.818 0.364 N 1.302 12 residues pruned to eliminate duplicates Z: 12 9.012 2.037 0.135 0.521 0.727 0.364 N 1.584 12 residues pruned to eliminate duplicates Z: 10 12.409 2.109 0.422 0.529 0.778 0.444 CB 1.723 11 residues pruned to eliminate duplicates Z: 15 21.261 1.879 0.610 0.808 1.000 0.786 CB 1.436 15 residues pruned to eliminate duplicates Z: 15 19.006 1.859 0.412 0.864 1.000 0.714 N 1.419 15 residues pruned to eliminate duplicates Z: 12 7.896 1.919 0.465 0.317 0.818 0.364 N 1.267 12 residues pruned to eliminate duplicates Z: 6 6.468 1.688 1.108 0.392 1.000 0.200 CB 0.912 6 residues pruned to eliminate duplicates Z: 7 8.671 2.295 0.361 0.442 1.000 0.667 N 1.204 Z: 8 9.168 1.768 0.896 0.668 0.714 0.429 CB 1.238 16 residues pruned to eliminate duplicates Z: 14 17.182 2.134 0.543 0.625 0.846 0.462 CB 1.521 12 residues pruned to eliminate duplicates Z: 15 17.135 2.150 0.278 0.806 0.929 0.714 CB 1.375 15 residues pruned to eliminate duplicates Z: 14 18.669 2.177 0.440 0.720 0.846 0.692 CB 1.601 14 residues pruned to eliminate duplicates Z: 7 14.957 2.509 0.270 0.751 0.833 0.667 CB 1.838 7 residues pruned to eliminate duplicates Z: 8 26.815 2.560 0.460 0.879 1.000 0.714 CB 1.966 8 residues pruned to eliminate duplicates Z: 12 14.446 2.216 0.581 0.491 0.818 0.636 CB 1.532 12 residues pruned to eliminate duplicates Z: 10 17.658 2.479 0.623 0.708 0.667 0.556 CB 1.816 10 residues pruned to eliminate duplicates Z: 14 16.293 2.162 0.598 0.580 0.692 0.462 CB 1.749 14 residues pruned to eliminate duplicates Z: 15 19.754 2.110 0.711 0.726 0.857 0.571 CB 1.392 13 residues pruned to eliminate duplicates Z: 10 25.650 2.170 0.770 0.900 1.000 0.889 CB 1.591 13 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 7 E: 8 F: 6 G: 14 H: 10 I: 7 J: 13 K: 16 L: 15 CC for partial structure against native data = 10.59 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.606, Connect. = 0.580 for dens.mod. cycle 1 = 0.300, Contrast = 0.704, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.726, Connect. = 0.652 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.662 for dens.mod. cycle 4 = 0.300, Contrast = 0.708, Connect. = 0.669 for dens.mod. cycle 5 = 0.300, Contrast = 0.702, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.697, Connect. = 0.679 for dens.mod. cycle 7 = 0.300, Contrast = 0.693, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.685, Connect. = 0.687 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1589 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 322 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.097 2.021 0.117 0.862 1.000 0.875 CB 1.506 B: 11 14.535 2.312 0.314 0.806 1.000 0.700 CB 1.159 6 residues pruned to eliminate duplicates C: 9 7.351 1.818 0.296 0.857 1.000 1.000 CB 0.813 D: 10 11.033 1.678 0.353 0.829 1.000 1.000 N 1.219 E: 9 14.548 2.050 0.187 0.755 1.000 0.750 O 1.683 9 residues pruned to eliminate duplicates F: 7 14.815 2.287 0.282 0.825 0.833 0.833 CB 1.869 G: 15 19.010 2.067 0.654 0.738 0.929 0.643 CB 1.293 H: 6 10.124 2.230 0.685 0.688 0.800 0.600 CB 1.268 I: 7 10.094 1.977 0.420 0.734 1.000 0.667 CB 1.190 J: 6 4.161 1.593 0.270 0.519 0.800 0.400 N 1.128 K: 13 14.635 2.243 0.273 0.862 1.000 0.667 CB 1.086 13 residues pruned to eliminate duplicates L: 15 11.292 2.046 0.340 0.750 0.929 0.571 CB 0.948 15 residues pruned to eliminate duplicates M: 10 11.816 1.801 0.394 0.862 0.778 0.222 O 1.481 N: 11 14.414 2.335 0.330 0.833 0.900 0.700 CB 1.224 18 residues pruned to eliminate duplicates O: 7 3.928 2.028 0.271 0.262 0.500 0.333 CB 1.633 P: 7 4.292 1.488 0.368 0.691 0.667 0.500 N 1.085 Q: 15 15.983 2.028 0.198 0.882 1.000 0.929 CB 1.272 13 residues pruned to eliminate duplicates R: 10 5.977 2.114 0.537 0.884 1.000 0.889 CB 0.443 10 residues pruned to eliminate duplicates S: 6 3.443 1.739 0.803 0.468 0.600 0.400 CB 0.845 T: 8 3.645 1.563 0.144 0.263 0.857 0.571 O 1.179 U: 6 3.245 1.515 0.873 0.299 0.600 0.400 CB 1.067 V: 6 4.405 1.829 0.515 0.781 1.000 0.400 CB 0.555 4 residues pruned to eliminate duplicates W: 10 4.166 1.828 0.103 0.255 0.667 0.444 CB 1.368 X: 8 8.140 1.672 0.725 0.428 0.857 0.571 O 1.342 Y: 9 5.327 1.750 0.854 0.216 0.625 0.500 CB 1.298 4 residues pruned to eliminate duplicates Z: 7 2.065 1.203 0.292 0.351 0.833 0.500 CB 0.765 Z: 10 9.595 1.768 0.562 0.523 0.889 0.556 N 1.274 10 residues pruned to eliminate duplicates Z: 7 3.707 1.840 0.124 0.748 1.000 0.667 CB 0.586 6 residues pruned to eliminate duplicates 6 1.992 1.429 0.751 0.299 0.400 0.400 C 1.114 ? Z: 8 4.873 1.557 0.712 0.322 0.714 0.286 N 1.177 Z: 6 7.986 1.945 0.285 0.469 1.000 1.000 CB 1.475 Z: 7 6.309 1.258 0.321 0.877 1.000 0.667 C 1.125 Z: 10 3.281 1.788 0.662 0.159 0.444 0.333 O 1.256 10 residues pruned to eliminate duplicates Z: 6 4.486 1.516 0.489 0.385 0.800 0.400 O 1.256 Z: 8 5.151 1.598 0.624 0.325 0.714 0.429 N 1.272 Z: 8 4.309 1.960 0.317 0.162 0.714 0.143 N 1.333 6 1.482 1.325 0.346 0.298 0.600 0.600 CB 0.776 ? Z: 6 2.168 1.356 0.530 0.302 0.600 0.200 O 0.971 Z: 9 3.390 1.685 0.356 0.322 0.625 0.500 CB 1.021 Z: 9 2.100 1.141 0.079 0.441 0.875 0.375 O 0.732 Z: 6 2.466 1.601 0.426 0.297 0.800 0.400 N 0.757 Z: 9 4.466 1.464 0.384 0.378 0.750 0.500 O 1.184 Z: 7 2.546 1.807 0.854 0.216 0.333 0.167 CB 1.300 Z: 9 4.961 1.437 0.375 0.578 1.000 0.750 CB 0.824 Z: 8 6.059 1.980 0.250 0.491 0.857 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 9 2.996 1.546 0.648 0.249 0.500 0.375 O 1.111 Z: 6 2.735 1.593 0.654 0.452 0.800 0.600 N 0.610 Using tripeptides from previous cycle as seeds Z: 6 2.734 1.384 0.364 0.573 0.600 0.200 CB 1.006 Z: 7 2.383 1.360 0.504 0.299 0.667 0.333 CB 0.893 Z: 7 4.691 1.443 0.199 0.666 1.000 0.667 CB 0.949 7 residues pruned to eliminate duplicates Z: 6 8.114 1.363 1.034 0.830 1.000 0.600 N 0.985 Z: 14 12.564 2.035 0.317 0.819 0.923 0.538 CB 1.068 12 residues pruned to eliminate duplicates Z: 12 13.847 2.098 0.514 0.821 0.909 0.818 CB 1.095 13 residues pruned to eliminate duplicates Z: 12 15.433 2.015 0.265 0.897 1.000 0.909 CB 1.307 12 residues pruned to eliminate duplicates Z: 20 15.937 2.063 0.293 0.620 0.842 0.474 CB 1.453 20 residues pruned to eliminate duplicates Z: 15 13.692 1.998 0.422 0.614 0.786 0.643 CB 1.472 15 residues pruned to eliminate duplicates Z: 14 20.268 2.026 0.549 0.780 0.923 0.692 N 1.515 13 residues pruned to eliminate duplicates Z: 14 15.101 1.979 0.281 0.788 1.000 0.538 CB 1.282 14 residues pruned to eliminate duplicates Z: 11 7.662 1.719 0.509 0.423 0.900 0.300 CB 1.124 11 residues pruned to eliminate duplicates Z: 12 11.740 2.091 0.727 0.685 0.727 0.364 CB 1.137 12 residues pruned to eliminate duplicates Z: 14 9.810 2.077 0.277 0.549 0.846 0.462 CB 1.156 14 residues pruned to eliminate duplicates Z: 13 13.255 2.118 0.498 0.748 0.750 0.667 CB 1.289 12 residues pruned to eliminate duplicates Z: 12 12.821 1.749 0.625 0.827 1.000 0.818 CB 1.025 10 residues pruned to eliminate duplicates Z: 10 13.138 2.014 0.462 0.873 1.000 0.778 CB 1.083 10 residues pruned to eliminate duplicates Z: 9 12.865 1.971 0.298 0.819 1.000 0.875 CB 1.348 9 residues pruned to eliminate duplicates Z: 8 6.502 1.651 0.508 0.882 1.000 1.000 CB 0.714 8 residues pruned to eliminate duplicates Z: 7 10.215 2.197 0.411 0.580 1.000 0.667 N 1.246 7 residues pruned to eliminate duplicates Z: 7 7.712 2.121 0.796 0.294 0.667 0.167 N 1.562 7 residues pruned to eliminate duplicates Z: 6 12.300 2.126 0.882 0.397 1.000 0.000 N 1.533 6 residues pruned to eliminate duplicates Z: 6 7.227 2.190 0.808 0.467 0.600 0.000 N 1.407 6 residues pruned to eliminate duplicates Z: 7 4.757 1.798 0.494 0.176 0.833 0.333 O 1.284 Z: 6 3.769 1.631 -0.186 0.794 1.000 1.000 O 0.981 Z: 9 5.656 1.924 -0.202 0.774 0.875 0.625 O 1.168 5 residues pruned to eliminate duplicates Z: 7 4.672 1.827 -0.151 0.674 0.833 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 6 7.556 2.145 -0.128 0.677 1.000 0.400 CB 1.534 6 residues pruned to eliminate duplicates Z: 8 8.425 2.038 0.303 0.424 0.857 0.429 N 1.513 8 residues pruned to eliminate duplicates Z: 11 6.739 1.808 -0.145 0.716 0.800 0.500 O 1.418 11 residues pruned to eliminate duplicates Z: 8 9.019 1.950 0.542 0.618 0.857 0.714 CB 1.183 5 residues pruned to eliminate duplicates Z: 8 15.890 2.126 0.604 0.729 1.000 0.571 CB 1.433 9 residues pruned to eliminate duplicates Z: 10 11.039 1.920 0.598 0.669 0.889 0.778 CB 1.154 8 residues pruned to eliminate duplicates Z: 8 6.470 1.999 0.520 0.724 0.714 0.571 CB 0.920 8 residues pruned to eliminate duplicates Z: 8 5.056 1.976 0.173 0.631 0.571 0.143 N 1.277 Z: 14 9.468 1.740 0.129 0.796 0.846 0.615 O 1.219 20 residues pruned to eliminate duplicates Z: 14 9.312 1.605 0.497 0.606 0.769 0.538 N 1.263 Z: 10 12.874 1.767 0.509 0.805 0.889 0.667 CB 1.388 34 residues pruned to eliminate duplicates Z: 10 9.432 1.834 0.128 0.807 0.889 0.667 CB 1.308 10 residues pruned to eliminate duplicates Z: 13 10.759 1.845 0.281 0.497 0.833 0.500 N 1.582 12 residues pruned to eliminate duplicates Z: 14 16.362 1.766 0.516 0.816 0.923 0.692 CB 1.396 13 residues pruned to eliminate duplicates Z: 11 12.449 1.720 0.449 0.793 0.900 0.700 N 1.358 11 residues pruned to eliminate duplicates Z: 12 9.518 1.861 0.384 0.500 0.818 0.364 N 1.362 12 residues pruned to eliminate duplicates Z: 8 4.912 1.685 0.314 0.337 0.714 0.143 CB 1.402 8 residues pruned to eliminate duplicates Z: 15 9.845 1.698 0.521 0.390 0.786 0.286 N 1.457 15 residues pruned to eliminate duplicates Z: 11 9.377 1.643 0.625 0.522 0.800 0.300 N 1.359 11 residues pruned to eliminate duplicates Z: 11 8.477 1.682 0.511 0.565 0.900 0.200 N 1.100 11 residues pruned to eliminate duplicates Z: 14 20.329 2.202 0.229 0.878 0.923 0.923 CB 1.638 15 residues pruned to eliminate duplicates Z: 15 21.805 2.080 0.489 0.802 0.929 0.643 CB 1.556 14 residues pruned to eliminate duplicates Z: 16 21.373 2.033 0.525 0.769 0.933 0.533 CB 1.504 16 residues pruned to eliminate duplicates Z: 11 15.633 2.242 0.069 0.848 1.000 0.600 CB 1.531 11 residues pruned to eliminate duplicates Z: 14 21.781 2.264 0.380 0.837 1.000 0.846 CB 1.446 15 residues pruned to eliminate duplicates Z: 16 15.675 2.049 0.179 0.853 0.933 0.800 CB 1.327 16 residues pruned to eliminate duplicates Z: 12 10.825 1.966 0.452 0.542 0.818 0.182 CB 1.341 12 residues pruned to eliminate duplicates Z: 10 9.471 2.195 0.480 0.493 0.667 0.444 CB 1.467 10 residues pruned to eliminate duplicates Z: 14 13.444 2.093 0.412 0.672 0.846 0.615 CB 1.272 14 residues pruned to eliminate duplicates Z: 12 24.525 2.338 0.570 0.866 0.909 0.727 CB 1.622 12 residues pruned to eliminate duplicates Z: 13 12.741 1.949 0.731 0.478 0.750 0.500 N 1.486 10 residues pruned to eliminate duplicates Z: 12 21.706 2.126 0.861 0.776 0.909 0.455 CB 1.426 12 residues pruned to eliminate duplicates Z: 12 8.929 2.025 0.338 0.530 0.636 0.182 CB 1.516 12 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 9 D: 6 E: 7 F: 6 G: 15 H: 12 I: 7 J: 14 K: 12 L: 17 CC for partial structure against native data = 12.97 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.584, Connect. = 0.581 for dens.mod. cycle 1 = 0.300, Contrast = 0.684, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.705, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.675 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.680 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.683 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.679, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1594 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 311 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 24.205 2.227 0.630 0.857 1.000 0.667 CB 1.418 B: 12 24.416 2.274 0.578 0.788 0.909 0.545 N 1.753 11 residues pruned to eliminate duplicates C: 9 10.318 1.782 0.527 0.840 1.000 0.875 CB 1.001 D: 7 6.857 2.025 0.355 0.649 0.833 0.500 CB 1.066 E: 8 11.343 2.357 0.661 0.727 0.571 0.571 CB 1.562 8 residues pruned to eliminate duplicates F: 10 17.058 2.355 0.328 0.827 0.889 0.778 CB 1.542 10 residues pruned to eliminate duplicates G: 15 18.485 1.920 0.372 0.827 0.929 0.786 N 1.522 H: 7 12.389 2.214 0.314 0.803 1.000 0.667 CB 1.334 I: 11 24.734 2.304 0.443 0.892 1.000 0.900 CB 1.690 13 residues pruned to eliminate duplicates J: 7 2.015 1.914 -0.108 0.254 0.833 0.333 CB 0.767 K: 8 5.494 1.701 0.616 0.364 0.714 0.286 CB 1.225 L: 8 6.290 2.000 -0.162 0.798 1.000 1.000 O 1.092 8 residues pruned to eliminate duplicates M: 7 7.854 1.806 0.575 0.659 0.833 0.667 O 1.167 N: 9 5.227 1.996 0.017 0.822 1.000 1.000 CB 0.689 O: 9 10.506 1.892 0.719 0.693 0.875 0.500 CB 1.094 P: 6 4.567 2.049 0.269 0.251 0.800 0.200 CB 1.308 Q: 13 16.989 2.147 0.621 0.777 0.750 0.667 CB 1.472 13 residues pruned to eliminate duplicates R: 7 9.213 2.130 0.639 0.852 0.833 0.833 CB 0.956 7 residues pruned to eliminate duplicates S: 6 3.318 1.823 -0.293 0.706 1.000 0.800 CB 0.954 6 residues pruned to eliminate duplicates T: 6 4.303 1.779 0.049 0.463 0.800 0.600 CB 1.340 U: 8 6.118 1.841 0.129 0.565 0.714 0.571 N 1.462 V: 12 18.966 1.867 0.532 0.867 1.000 0.818 CB 1.463 12 residues pruned to eliminate duplicates W: 8 12.157 1.986 0.319 0.855 1.000 0.857 CB 1.295 X: 8 10.936 2.283 0.121 0.555 0.857 0.714 CB 1.786 Y: 16 16.993 2.042 0.527 0.796 0.867 0.533 CB 1.253 Z: 10 10.444 1.711 0.772 0.877 1.000 0.889 CB 0.834 9 residues pruned to eliminate duplicates Z: 7 5.757 1.939 0.583 0.604 0.667 0.667 N 1.040 Z: 9 10.654 2.123 0.234 0.884 1.000 0.750 CB 1.039 9 residues pruned to eliminate duplicates Z: 6 13.236 2.277 0.304 0.792 1.000 0.600 CB 1.544 Z: 10 21.828 2.126 0.672 0.831 1.000 0.778 O 1.538 15 residues pruned to eliminate duplicates Z: 7 7.213 2.024 0.149 0.879 1.000 0.833 CB 0.918 Z: 11 16.619 2.114 0.124 0.782 1.000 0.700 N 1.724 11 residues pruned to eliminate duplicates Z: 6 5.439 1.654 0.660 0.792 0.800 0.400 CB 0.858 Z: 11 5.890 1.732 -0.010 0.369 0.900 0.400 N 1.389 Z: 11 8.533 1.898 0.652 0.377 0.800 0.400 CB 1.226 6 1.452 1.608 0.394 0.298 0.800 0.600 CB 0.454 ? Z: 14 26.299 2.229 0.470 0.883 1.000 1.000 CB 1.609 14 residues pruned to eliminate duplicates Z: 10 8.951 1.864 0.447 0.468 0.889 0.444 N 1.286 10 residues pruned to eliminate duplicates Z: 8 4.500 1.515 0.164 0.478 0.857 0.714 CB 1.150 Z: 12 11.458 2.062 0.489 0.694 0.727 0.636 CB 1.295 Z: 6 3.062 1.615 -0.058 0.402 0.800 0.400 CB 1.247 14 residues pruned to eliminate duplicates Z: 7 6.062 1.888 0.168 0.715 0.833 0.667 CB 1.108 Z: 10 8.760 1.908 0.019 0.530 0.889 0.333 CB 1.641 11 residues pruned to eliminate duplicates Z: 9 4.973 1.508 0.091 0.469 0.875 0.375 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 3.950 1.738 0.368 0.457 0.800 0.400 N 0.970 6 1.426 1.345 0.277 0.276 0.600 0.600 CB 0.798 ? Z: 9 9.852 2.108 0.068 0.846 1.000 1.000 CB 1.150 23 residues pruned to eliminate duplicates Z: 9 3.928 1.722 0.368 0.565 0.625 0.250 O 0.885 9 residues pruned to eliminate duplicates Z: 9 6.267 1.758 0.543 0.462 0.875 0.500 CB 0.970 6 residues pruned to eliminate duplicates Z: 7 6.404 1.599 0.322 0.720 0.833 0.500 CB 1.217 6 1.758 1.458 -0.098 0.263 0.800 0.400 CB 0.979 ? Z: 10 3.530 1.706 0.356 0.256 0.667 0.444 CB 1.008 Z: 6 3.711 2.229 0.268 0.636 0.600 0.400 CB 0.862 Z: 8 11.157 2.123 0.197 0.721 1.000 0.857 N 1.360 9 residues pruned to eliminate duplicates Z: 12 23.479 2.350 0.378 0.902 1.000 1.000 CB 1.559 12 residues pruned to eliminate duplicates Z: 8 8.380 1.954 0.405 0.622 1.000 0.571 CB 1.028 Z: 6 5.340 1.775 -0.060 0.555 1.000 0.600 CB 1.357 Z: 8 7.566 2.150 0.379 0.594 0.571 0.286 CB 1.542 8 residues pruned to eliminate duplicates Z: 8 8.664 1.958 -0.209 0.825 1.000 1.000 CB 1.596 8 residues pruned to eliminate duplicates 6 1.339 1.392 0.215 0.271 0.600 0.600 N 0.765 ? Z: 7 2.068 1.537 0.099 0.249 0.667 0.500 CB 1.001 Z: 15 11.790 2.045 0.363 0.517 0.786 0.500 CB 1.414 18 residues pruned to eliminate duplicates Z: 6 4.075 1.332 0.495 0.406 1.000 0.800 N 1.010 Z: 7 3.138 1.883 0.235 0.250 0.667 0.333 CB 1.102 Z: 11 3.907 1.585 0.664 0.072 0.700 0.300 N 1.170 Z: 8 5.600 1.475 0.970 0.471 0.714 0.286 CB 1.050 Z: 7 3.712 1.612 0.332 0.347 0.833 0.167 N 1.000 Z: 8 9.784 1.909 1.315 0.348 0.714 0.286 CB 1.382 Z: 10 8.616 2.018 0.238 0.713 0.889 0.778 CB 1.066 14 residues pruned to eliminate duplicates Z: 8 7.976 2.079 0.111 0.881 1.000 0.857 CB 0.945 4 residues pruned to eliminate duplicates Z: 6 3.228 1.640 0.357 0.504 0.600 0.600 CB 1.077 6 1.992 1.287 0.055 0.309 0.800 0.400 CB 1.014 ? Z: 11 8.862 1.886 0.211 0.436 1.000 0.500 N 1.311 22 residues pruned to eliminate duplicates Z: 7 2.035 1.341 0.512 0.083 0.667 0.333 O 1.053 Z: 12 3.257 1.532 0.641 0.300 0.545 0.273 N 0.896 Z: 6 3.035 1.445 0.720 0.297 0.600 0.400 N 1.141 Using tripeptides from previous cycle as seeds Z: 6 3.312 1.483 0.309 0.256 1.000 0.600 O 1.010 6 residues pruned to eliminate duplicates Z: 6 5.942 1.779 0.303 0.571 0.800 0.600 O 1.338 5 residues pruned to eliminate duplicates Z: 8 5.571 1.614 0.355 0.483 0.857 0.429 CB 1.142 Z: 7 2.870 1.317 0.089 0.533 0.833 0.500 CB 0.949 7 residues pruned to eliminate duplicates Z: 6 4.068 1.399 0.426 0.801 1.000 0.400 CB 0.701 Z: 6 4.142 1.631 0.552 0.400 1.000 0.800 CB 0.813 3 residues pruned to eliminate duplicates Z: 8 5.177 1.622 0.381 0.484 0.857 0.714 CB 1.035 8 residues pruned to eliminate duplicates Z: 8 3.954 1.735 0.330 0.408 0.571 0.143 N 1.248 Z: 15 12.099 2.085 0.189 0.720 0.929 0.714 CB 1.151 8 residues pruned to eliminate duplicates Z: 7 13.194 2.335 0.366 0.820 1.000 0.667 CB 1.279 Z: 7 10.953 2.349 0.332 0.754 0.833 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 12 15.351 2.170 0.176 0.833 1.000 0.727 CB 1.361 18 residues pruned to eliminate duplicates Z: 12 15.509 2.155 0.218 0.791 1.000 0.818 CB 1.380 14 residues pruned to eliminate duplicates Z: 13 16.477 2.156 0.250 0.871 0.917 0.833 CB 1.404 22 residues pruned to eliminate duplicates Z: 14 10.907 2.145 -0.076 0.794 1.000 0.769 CB 1.180 15 residues pruned to eliminate duplicates Z: 15 13.066 2.147 0.179 0.729 0.929 0.643 CB 1.210 15 residues pruned to eliminate duplicates Z: 14 13.586 2.275 0.082 0.711 0.923 0.769 CB 1.369 14 residues pruned to eliminate duplicates Z: 15 10.659 2.176 0.049 0.693 0.929 0.857 CB 1.127 16 residues pruned to eliminate duplicates Z: 8 11.223 1.908 0.874 0.576 1.000 0.571 CB 1.103 7 residues pruned to eliminate duplicates Z: 13 10.247 2.172 0.375 0.642 0.750 0.500 CB 1.157 13 residues pruned to eliminate duplicates Z: 12 10.568 1.809 0.212 0.701 0.909 0.545 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 12.625 2.043 0.304 0.850 1.000 0.875 CB 1.242 9 residues pruned to eliminate duplicates Z: 9 10.936 2.003 0.443 0.653 0.750 0.750 CB 1.547 9 residues pruned to eliminate duplicates Z: 9 11.574 1.947 0.713 0.743 0.875 0.625 CB 1.128 11 residues pruned to eliminate duplicates Z: 9 14.863 1.979 0.727 0.873 1.000 1.000 CB 1.119 8 residues pruned to eliminate duplicates Z: 8 6.244 1.818 0.487 0.810 0.857 0.857 CB 0.778 8 residues pruned to eliminate duplicates Z: 9 6.981 1.703 0.856 0.504 0.750 0.375 CB 1.037 8 residues pruned to eliminate duplicates Z: 9 9.223 1.686 0.508 0.799 1.000 0.750 CB 0.988 9 residues pruned to eliminate duplicates Z: 12 10.588 1.786 0.566 0.768 0.818 0.727 CB 1.100 12 residues pruned to eliminate duplicates Z: 7 2.561 1.807 0.446 0.183 0.500 0.500 O 1.172 Z: 7 4.542 1.612 0.676 0.150 0.833 0.500 O 1.267 5 residues pruned to eliminate duplicates Z: 13 17.037 2.159 0.318 0.864 0.917 0.917 CB 1.381 11 residues pruned to eliminate duplicates Z: 10 14.071 2.320 0.060 0.849 0.889 0.778 CB 1.591 10 residues pruned to eliminate duplicates Z: 11 6.599 1.978 -0.031 0.470 0.800 0.300 N 1.404 11 residues pruned to eliminate duplicates Z: 10 11.359 2.100 0.173 0.739 0.889 0.556 CB 1.396 10 residues pruned to eliminate duplicates Z: 14 14.448 2.009 0.410 0.725 0.846 0.538 CB 1.365 14 residues pruned to eliminate duplicates Z: 10 10.452 2.204 -0.091 0.697 0.889 0.444 O 1.635 10 residues pruned to eliminate duplicates Z: 8 15.910 2.298 0.697 0.625 1.000 0.286 CB 1.371 8 residues pruned to eliminate duplicates Z: 11 11.325 2.130 0.669 0.657 0.700 0.700 CB 1.243 11 residues pruned to eliminate duplicates Z: 14 13.268 2.048 0.315 0.685 0.769 0.538 N 1.499 14 residues pruned to eliminate duplicates Z: 12 9.615 2.194 0.283 0.654 0.727 0.636 CB 1.227 12 residues pruned to eliminate duplicates Z: 14 10.109 2.008 0.577 0.564 0.692 0.692 CB 1.202 13 residues pruned to eliminate duplicates Z: 9 10.415 2.362 0.316 0.771 0.750 0.625 CB 1.242 9 residues pruned to eliminate duplicates Z: 13 15.367 2.051 0.422 0.763 0.833 0.750 N 1.445 13 residues pruned to eliminate duplicates Z: 8 5.942 1.962 0.188 0.435 0.714 0.429 N 1.443 8 residues pruned to eliminate duplicates Z: 16 16.013 1.968 0.289 0.591 0.933 0.600 CB 1.600 16 residues pruned to eliminate duplicates Z: 11 9.570 2.008 0.107 0.699 0.800 0.400 N 1.420 11 residues pruned to eliminate duplicates Z: 16 13.733 1.966 0.279 0.691 0.800 0.533 CB 1.480 15 residues pruned to eliminate duplicates Z: 15 15.485 1.874 0.271 0.803 0.929 0.714 CB 1.436 16 residues pruned to eliminate duplicates Z: 12 15.578 2.002 0.459 0.816 0.909 0.818 N 1.345 12 residues pruned to eliminate duplicates Z: 16 11.770 1.961 0.364 0.631 0.733 0.667 N 1.370 16 residues pruned to eliminate duplicates Z: 14 12.835 1.974 0.242 0.680 0.923 0.692 N 1.333 14 residues pruned to eliminate duplicates Z: 9 5.713 1.801 0.851 0.277 0.750 0.250 CB 1.040 7 residues pruned to eliminate duplicates Z: 10 13.544 2.374 0.079 0.789 0.889 0.778 CB 1.539 16 residues pruned to eliminate duplicates Z: 7 17.664 2.451 0.620 0.751 0.833 0.833 N 1.742 7 residues pruned to eliminate duplicates Z: 13 12.280 2.087 0.530 0.572 0.750 0.333 CB 1.380 13 residues pruned to eliminate duplicates Z: 12 22.895 2.435 0.300 0.817 0.909 0.818 CB 1.821 12 residues pruned to eliminate duplicates Z: 11 29.481 2.539 0.559 0.902 1.000 0.900 CB 1.680 11 residues pruned to eliminate duplicates Z: 14 28.453 2.331 0.667 0.782 1.000 0.538 CB 1.584 14 residues pruned to eliminate duplicates Z: 12 27.795 2.303 0.528 0.901 1.000 0.909 CB 1.700 13 residues pruned to eliminate duplicates Z: 9 19.904 2.452 0.357 0.858 0.875 0.750 O 1.780 9 residues pruned to eliminate duplicates Z: 15 20.255 2.225 0.552 0.717 0.929 0.643 CB 1.388 15 residues pruned to eliminate duplicates Z: 14 20.546 2.342 0.563 0.694 0.846 0.615 CB 1.541 14 residues pruned to eliminate duplicates Z: 10 20.387 2.347 0.936 0.713 0.667 0.556 N 1.849 10 residues pruned to eliminate duplicates Z: 17 22.959 2.264 0.570 0.668 0.938 0.688 CB 1.475 15 residues pruned to eliminate duplicates Z: 16 21.937 2.260 0.425 0.821 0.867 0.667 CB 1.536 16 residues pruned to eliminate duplicates Z: 12 25.521 2.320 0.611 0.766 0.909 0.727 CB 1.789 12 residues pruned to eliminate duplicates Z: 14 16.962 2.220 0.510 0.646 0.846 0.615 CB 1.447 14 residues pruned to eliminate duplicates 125 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 7 E: 8 F: 9 G: 15 H: 12 I: 9 J: 15 K: 6 L: 25 CC for partial structure against native data = 10.01 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.601, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.717, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.738, Connect. = 0.655 for dens.mod. cycle 3 = 0.300, Contrast = 0.723, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.714, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.704, Connect. = 0.675 for dens.mod. cycle 6 = 0.300, Contrast = 0.698, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.692, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.684 for dens.mod. cycle 9 = 0.300, Contrast = 0.684, Connect. = 0.686 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1601 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 311 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 17.152 2.101 0.254 0.859 1.000 0.727 CB 1.444 B: 9 16.696 2.183 0.754 0.699 0.750 0.500 CB 1.714 C: 13 10.337 2.180 0.103 0.825 0.917 0.917 CB 1.022 11 residues pruned to eliminate duplicates D: 7 5.958 1.695 0.568 0.674 0.667 0.333 CB 1.169 E: 15 14.328 2.000 0.480 0.786 0.786 0.571 CB 1.280 11 residues pruned to eliminate duplicates F: 9 5.474 1.710 0.611 0.472 0.875 0.375 CB 0.826 G: 6 5.620 1.768 0.310 0.703 1.000 0.600 CB 0.902 H: 7 11.527 2.001 0.398 0.854 0.833 0.833 CB 1.490 7 residues pruned to eliminate duplicates I: 8 10.031 2.017 0.212 0.818 0.857 0.571 CB 1.373 J: 7 2.495 1.909 0.494 0.485 0.500 0.167 CB 0.725 K: 7 3.659 1.565 0.496 0.358 0.667 0.667 C 1.115 L: 12 6.763 1.888 0.289 0.770 0.727 0.364 CB 0.907 M: 6 3.769 1.531 0.416 0.433 1.000 0.400 N 0.833 N: 6 2.628 1.382 0.294 0.473 0.800 0.600 N 0.844 O: 6 7.447 1.664 0.320 0.673 1.000 0.800 N 1.292 9 residues pruned to eliminate duplicates P: 9 3.616 1.713 0.133 0.350 0.750 0.625 N 1.034 Q: 8 3.867 1.475 0.364 0.404 0.857 0.429 CB 0.937 R: 10 3.360 1.750 0.144 0.353 0.556 0.333 O 1.180 S: 10 6.466 1.905 0.096 0.389 1.000 0.556 CB 1.161 9 residues pruned to eliminate duplicates T: 10 5.766 1.778 0.024 0.534 0.778 0.333 N 1.313 U: 9 3.654 1.795 0.208 0.194 0.625 0.500 N 1.374 V: 11 9.128 1.921 0.317 0.493 0.800 0.500 N 1.437 8 residues pruned to eliminate duplicates W: 6 2.607 1.421 0.539 0.345 0.600 0.400 CB 1.052 X: 12 23.028 2.218 0.746 0.818 0.818 0.818 CB 1.662 15 residues pruned to eliminate duplicates Y: 10 9.177 1.873 0.690 0.833 0.889 0.444 CB 0.816 11 residues pruned to eliminate duplicates Z: 9 4.246 1.667 0.277 0.492 0.750 0.750 CB 0.947 Z: 15 12.570 1.736 0.409 0.830 0.857 0.571 CB 1.204 Z: 6 4.461 1.399 1.054 0.753 0.800 0.800 CB 0.693 Z: 6 2.181 1.642 1.289 0.100 0.400 0.200 O 1.081 Z: 6 6.057 1.864 0.890 0.665 0.800 0.600 CB 0.825 6 residues pruned to eliminate duplicates Z: 6 2.177 1.499 0.274 0.375 0.600 0.600 N 0.971 Z: 6 3.741 1.504 1.023 0.280 0.800 0.400 N 0.881 Z: 9 10.628 2.028 0.537 0.798 0.875 0.750 CB 1.062 9 residues pruned to eliminate duplicates Z: 16 17.801 2.124 0.382 0.790 0.800 0.667 CB 1.517 16 residues pruned to eliminate duplicates Z: 6 4.879 1.482 0.134 0.637 1.000 0.800 CB 1.141 Z: 7 2.642 1.317 0.370 0.260 0.833 0.500 N 0.943 Z: 8 3.552 1.533 0.665 0.486 0.857 0.143 N 0.622 Z: 12 6.511 2.048 0.221 0.408 0.818 0.636 CB 1.057 12 residues pruned to eliminate duplicates Z: 7 5.821 1.573 0.638 0.370 0.833 0.333 CB 1.272 Z: 11 5.535 1.689 0.298 0.276 0.800 0.600 CB 1.285 Z: 6 4.966 1.761 0.130 0.738 0.800 0.800 O 1.127 Z: 7 4.607 1.759 0.273 0.349 0.833 0.667 CB 1.187 6 residues pruned to eliminate duplicates 6 0.991 1.161 -0.058 0.267 0.600 0.600 N 0.881 ? Z: 7 7.043 1.966 0.089 0.630 0.833 0.167 CB 1.426 7 residues pruned to eliminate duplicates Z: 6 3.725 1.519 0.918 0.380 0.600 0.400 N 1.083 Z: 9 3.379 1.653 0.534 0.412 0.500 0.500 N 1.033 Z: 9 7.240 1.588 0.578 0.704 0.875 0.625 CB 0.970 Z: 7 3.453 1.878 0.062 0.267 0.667 0.333 CB 1.382 Z: 13 7.909 1.790 0.639 0.352 0.667 0.250 N 1.370 12 residues pruned to eliminate duplicates Z: 7 4.857 1.744 -0.065 0.552 0.833 0.833 N 1.387 7 residues pruned to eliminate duplicates Z: 7 7.417 1.756 0.069 0.844 1.000 1.000 O 1.200 5 residues pruned to eliminate duplicates Z: 14 8.078 1.709 0.095 0.520 0.923 0.538 CB 1.271 14 residues pruned to eliminate duplicates Z: 6 2.031 1.283 0.167 0.294 0.800 0.400 CB 0.955 Z: 8 3.014 1.368 0.483 0.277 0.714 0.286 CB 1.011 8 residues pruned to eliminate duplicates Z: 6 4.513 1.789 0.009 0.451 0.800 0.800 CB 1.471 Z: 9 5.568 1.559 0.117 0.530 0.875 0.625 O 1.255 Z: 10 7.479 1.880 0.333 0.856 1.000 0.889 CB 0.734 9 residues pruned to eliminate duplicates Z: 10 5.532 1.604 0.235 0.422 0.889 0.556 CB 1.137 Z: 9 5.329 1.881 1.052 0.282 0.625 0.375 N 0.998 Z: 6 3.217 1.334 0.330 0.460 1.000 0.400 N 0.845 Z: 6 3.730 1.298 0.708 0.602 1.000 0.600 CB 0.682 6 0.917 1.340 0.756 0.320 0.400 0.200 N 0.532 ? Z: 13 8.448 1.755 0.330 0.534 0.833 0.500 CB 1.213 Z: 12 3.572 1.532 0.651 0.283 0.545 0.273 CB 0.996 8 1.426 1.406 0.239 0.133 0.571 0.286 O 0.856 ? Using tripeptides from previous cycle as seeds Z: 7 4.804 1.566 0.516 0.593 0.833 0.167 CB 0.907 Z: 6 5.879 1.558 0.696 0.780 0.600 0.600 O 1.295 5 residues pruned to eliminate duplicates Z: 7 3.039 1.321 0.666 0.342 0.667 0.333 O 1.004 5 residues pruned to eliminate duplicates Z: 6 3.305 1.889 0.211 0.448 1.000 0.600 CB 0.682 6 residues pruned to eliminate duplicates Z: 8 5.177 1.901 -0.118 0.551 1.000 0.286 CB 1.111 8 residues pruned to eliminate duplicates 7 1.899 1.679 0.090 0.516 0.833 0.500 CB 0.500 ? Z: 7 4.657 1.492 0.293 0.487 1.000 0.500 N 0.999 Z: 6 8.342 1.385 0.958 0.872 1.000 0.200 CB 1.002 6 residues pruned to eliminate duplicates Z: 6 3.507 1.574 0.865 0.386 0.800 0.600 CB 0.753 4 residues pruned to eliminate duplicates Z: 6 5.345 1.604 1.218 0.386 1.000 0.600 CB 0.758 6 residues pruned to eliminate duplicates Z: 7 10.678 2.125 0.469 0.823 1.000 0.667 CB 1.055 10 residues pruned to eliminate duplicates Z: 6 12.676 2.333 0.564 0.692 0.800 0.600 CB 1.629 6 residues pruned to eliminate duplicates Z: 11 8.286 2.082 0.045 0.405 0.800 0.300 N 1.664 8 residues pruned to eliminate duplicates Z: 7 9.727 2.005 0.181 0.850 1.000 1.000 CB 1.242 7 residues pruned to eliminate duplicates Z: 12 11.464 2.056 0.243 0.769 0.818 0.545 CB 1.303 14 residues pruned to eliminate duplicates Z: 12 8.942 2.040 0.022 0.845 1.000 0.727 CB 0.962 12 residues pruned to eliminate duplicates Z: 15 9.578 2.060 -0.066 0.775 1.000 0.643 CB 1.044 14 residues pruned to eliminate duplicates Z: 6 2.284 1.649 0.956 0.459 0.600 0.400 CB 0.550 Z: 6 6.271 1.927 0.613 0.583 1.000 0.600 CB 0.833 6 residues pruned to eliminate duplicates Z: 7 6.716 1.856 0.219 0.614 0.833 0.667 CB 1.304 6 residues pruned to eliminate duplicates Z: 8 13.421 2.094 0.695 0.869 1.000 0.714 CB 1.044 Z: 9 14.833 1.936 0.647 0.906 1.000 1.000 CB 1.170 14 residues pruned to eliminate duplicates Z: 9 9.557 1.957 0.427 0.813 0.875 0.750 CB 1.053 9 residues pruned to eliminate duplicates Z: 6 7.194 1.838 0.197 0.775 1.000 0.600 CB 1.147 6 residues pruned to eliminate duplicates Z: 6 14.101 2.191 0.650 0.776 1.000 0.800 N 1.366 6 residues pruned to eliminate duplicates Z: 7 3.934 2.043 0.034 0.551 0.833 0.500 CB 0.868 7 residues pruned to eliminate duplicates Z: 9 6.691 1.862 0.258 0.460 0.875 0.500 CB 1.203 9 residues pruned to eliminate duplicates Z: 8 7.993 1.766 0.671 0.678 0.857 0.429 CB 1.014 6 residues pruned to eliminate duplicates Z: 11 10.219 1.845 0.475 0.725 0.900 0.500 CB 1.078 11 residues pruned to eliminate duplicates Z: 10 5.202 1.830 0.805 0.166 0.667 0.333 CB 1.183 10 residues pruned to eliminate duplicates 8 1.584 1.851 0.192 0.084 0.571 0.286 O 0.813 ? Z: 7 4.280 1.881 0.155 0.240 0.833 0.333 O 1.305 Z: 6 2.670 1.847 0.118 0.174 0.600 0.600 O 1.431 3 residues pruned to eliminate duplicates Z: 6 3.717 1.788 0.328 0.299 1.000 0.400 O 0.876 6 residues pruned to eliminate duplicates Z: 10 9.122 1.866 0.153 0.868 1.000 0.778 CB 1.034 10 residues pruned to eliminate duplicates Z: 9 5.111 1.860 0.136 0.507 0.625 0.375 CB 1.358 9 residues pruned to eliminate duplicates Z: 8 12.356 1.875 0.628 0.792 1.000 0.714 O 1.184 8 residues pruned to eliminate duplicates Z: 10 11.983 2.075 0.301 0.643 0.889 0.778 CB 1.456 8 residues pruned to eliminate duplicates Z: 11 13.588 1.873 0.411 0.888 1.000 0.900 N 1.171 13 residues pruned to eliminate duplicates Z: 11 10.232 1.911 0.498 0.763 0.900 0.500 CB 0.994 9 residues pruned to eliminate duplicates Z: 10 9.525 1.845 0.659 0.610 0.667 0.333 N 1.402 10 residues pruned to eliminate duplicates Z: 11 10.939 2.059 0.490 0.680 0.700 0.600 CB 1.365 11 residues pruned to eliminate duplicates Z: 6 6.107 1.923 0.820 0.388 0.800 0.400 O 1.098 6 residues pruned to eliminate duplicates Z: 11 5.804 1.976 0.401 0.587 0.700 0.400 CB 0.871 9 residues pruned to eliminate duplicates Z: 9 10.025 1.837 0.277 0.756 1.000 1.000 CB 1.203 9 residues pruned to eliminate duplicates Z: 8 3.980 1.683 0.039 0.861 1.000 0.857 O 0.632 6 residues pruned to eliminate duplicates Z: 7 8.894 1.826 0.360 0.727 1.000 0.833 O 1.192 18 residues pruned to eliminate duplicates Z: 7 2.232 1.793 0.478 0.337 0.333 0.333 N 1.232 7 residues pruned to eliminate duplicates Z: 10 3.680 1.684 0.063 0.408 0.667 0.333 N 1.133 10 residues pruned to eliminate duplicates Z: 11 7.550 1.951 0.329 0.460 0.800 0.500 N 1.199 Z: 15 18.770 2.176 0.399 0.821 0.857 0.643 CB 1.454 26 residues pruned to eliminate duplicates Z: 12 9.277 1.769 0.500 0.502 0.818 0.455 CB 1.286 Z: 8 10.857 1.893 0.126 0.726 1.000 0.429 CB 1.570 9 residues pruned to eliminate duplicates Z: 14 18.306 2.002 0.463 0.826 0.923 0.538 CB 1.416 20 residues pruned to eliminate duplicates Z: 11 12.286 2.090 0.655 0.667 0.700 0.600 O 1.375 11 residues pruned to eliminate duplicates Z: 9 11.607 2.210 0.254 0.628 0.875 0.750 CB 1.501 9 residues pruned to eliminate duplicates Z: 17 12.696 2.044 0.329 0.515 0.750 0.500 CB 1.535 17 residues pruned to eliminate duplicates Z: 17 21.175 2.112 0.534 0.783 0.938 0.562 CB 1.359 15 residues pruned to eliminate duplicates Z: 13 19.206 2.151 0.787 0.781 0.750 0.667 CB 1.502 13 residues pruned to eliminate duplicates Z: 13 27.759 2.235 0.773 0.891 0.917 0.750 CB 1.585 14 residues pruned to eliminate duplicates Z: 12 20.965 2.298 0.844 0.829 0.727 0.636 CB 1.543 12 residues pruned to eliminate duplicates Z: 22 14.971 1.928 0.520 0.532 0.810 0.524 CB 1.334 22 residues pruned to eliminate duplicates Z: 14 18.708 2.074 0.671 0.663 0.846 0.538 CB 1.521 14 residues pruned to eliminate duplicates Z: 16 23.555 2.063 0.713 0.656 0.933 0.800 CB 1.595 16 residues pruned to eliminate duplicates Z: 9 2.903 1.478 0.405 0.161 0.750 0.375 N 0.997 Z: 8 4.134 1.674 0.328 0.806 0.857 0.714 CB 0.628 Z: 8 6.425 1.657 0.265 0.701 0.857 0.571 CB 1.125 8 residues pruned to eliminate duplicates Z: 6 4.107 1.597 0.829 0.438 0.600 0.400 N 1.117 6 residues pruned to eliminate duplicates Z: 9 3.874 1.620 1.128 0.286 0.625 0.250 CB 0.808 9 residues pruned to eliminate duplicates Z: 6 3.243 1.542 0.706 0.139 0.800 0.400 N 1.079 127 residues left after pruning, divided into chains as follows: A: 15 B: 7 C: 8 D: 6 E: 8 F: 8 G: 9 H: 13 I: 12 J: 10 K: 15 L: 16 CC for partial structure against native data = 11.18 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.611, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.715, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.719, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.709, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.699, Connect. = 0.677 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.678, Connect. = 0.686 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1608 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 18.948 2.395 0.537 0.853 0.900 0.800 CB 1.337 B: 16 14.323 2.018 0.255 0.866 0.933 0.733 CB 1.145 C: 7 8.353 1.882 0.650 0.648 0.833 0.500 N 1.148 D: 13 10.535 1.981 0.558 0.695 0.833 0.583 CB 0.989 13 residues pruned to eliminate duplicates E: 10 12.501 2.186 0.119 0.798 0.889 0.667 CB 1.476 F: 9 13.493 2.011 0.194 0.826 1.000 0.875 CB 1.498 G: 12 18.177 2.212 0.179 0.923 1.000 0.909 CB 1.476 13 residues pruned to eliminate duplicates H: 6 3.998 2.232 -0.234 0.766 0.800 0.800 CB 1.032 I: 16 12.672 1.844 0.064 0.746 0.933 0.667 N 1.433 9 residues pruned to eliminate duplicates J: 15 11.317 1.911 0.082 0.793 0.929 0.857 CB 1.218 15 residues pruned to eliminate duplicates K: 6 9.282 2.092 0.106 0.835 1.000 0.800 CB 1.344 7 residues pruned to eliminate duplicates L: 14 9.250 1.939 -0.179 0.769 0.846 0.692 O 1.501 14 residues pruned to eliminate duplicates M: 10 6.232 1.681 0.402 0.725 0.889 0.444 CB 0.809 N: 10 8.186 1.952 0.057 0.775 0.889 0.667 CB 1.167 O: 10 11.041 1.853 0.406 0.838 1.000 0.889 CB 1.055 10 residues pruned to eliminate duplicates P: 14 19.363 2.287 0.236 0.892 1.000 0.923 CB 1.365 15 residues pruned to eliminate duplicates Q: 12 11.002 1.970 0.088 0.686 0.909 0.636 CB 1.436 12 residues pruned to eliminate duplicates R: 11 5.405 1.787 0.393 0.504 0.700 0.700 CB 0.977 10 residues pruned to eliminate duplicates S: 7 4.629 1.489 0.155 0.796 0.833 0.667 CB 1.017 T: 12 19.408 2.363 0.247 0.893 1.000 0.818 CB 1.425 11 residues pruned to eliminate duplicates U: 9 3.522 1.755 -0.116 0.389 0.875 0.625 CB 1.031 V: 6 6.321 1.334 0.511 0.796 1.000 0.600 N 1.082 W: 8 4.422 1.798 -0.195 0.864 1.000 0.857 CB 0.846 8 residues pruned to eliminate duplicates X: 13 6.858 1.948 0.022 0.807 0.833 0.583 CB 0.913 6 residues pruned to eliminate duplicates Y: 10 6.736 1.510 0.648 0.375 1.000 0.667 CB 1.031 Z: 14 14.716 1.732 0.687 0.816 0.923 0.615 CB 1.149 10 residues pruned to eliminate duplicates Z: 6 2.992 1.589 0.546 0.450 0.800 0.600 N 0.716 Z: 8 13.723 2.180 0.497 0.858 0.857 0.857 CB 1.366 8 residues pruned to eliminate duplicates Z: 8 11.336 2.037 1.123 0.883 0.714 0.286 CB 1.003 8 residues pruned to eliminate duplicates Z: 10 8.417 2.033 0.144 0.798 0.778 0.778 CB 1.195 10 residues pruned to eliminate duplicates Z: 6 5.931 1.750 0.485 0.536 0.800 0.600 CB 1.232 Z: 6 8.741 1.468 1.211 0.849 0.800 0.800 CB 1.116 Z: 6 4.219 1.569 0.379 0.793 1.000 0.800 O 0.674 Z: 10 23.950 2.352 0.705 0.854 1.000 1.000 CB 1.470 11 residues pruned to eliminate duplicates Z: 7 3.548 1.425 0.681 0.351 0.833 0.667 N 0.853 Z: 10 12.659 2.093 0.144 0.809 0.889 0.667 CB 1.514 10 residues pruned to eliminate duplicates Z: 13 7.976 1.827 0.315 0.403 0.833 0.583 N 1.274 13 residues pruned to eliminate duplicates Z: 13 12.720 1.973 0.030 0.639 1.000 0.833 N 1.586 14 residues pruned to eliminate duplicates Z: 10 2.964 1.809 0.561 0.165 0.667 0.333 CB 0.789 Z: 6 3.840 1.564 0.237 0.639 0.800 0.600 CB 0.974 Z: 13 4.879 1.759 0.105 0.285 0.750 0.333 N 1.232 Z: 7 3.962 1.584 0.621 0.538 0.667 0.667 N 0.910 Z: 10 8.188 1.935 0.156 0.570 0.778 0.556 CB 1.466 Z: 11 8.546 2.077 0.204 0.698 1.000 0.800 CB 0.902 12 residues pruned to eliminate duplicates Z: 6 3.968 1.620 0.615 0.451 0.800 0.400 N 0.892 Z: 12 6.580 1.970 0.123 0.834 0.909 0.818 CB 0.739 12 residues pruned to eliminate duplicates Z: 13 4.655 1.640 0.174 0.338 0.667 0.417 O 1.250 7 residues pruned to eliminate duplicates Z: 10 9.293 1.638 0.288 0.873 0.778 0.778 CB 1.376 10 residues pruned to eliminate duplicates Z: 6 3.697 1.570 0.662 0.300 1.000 0.600 CB 0.792 Z: 6 2.302 1.659 0.386 0.350 0.600 0.400 CB 0.878 Z: 6 2.707 1.394 0.313 0.278 0.800 0.200 CB 1.062 Z: 7 3.367 1.502 0.137 0.499 0.833 0.500 CB 0.967 Z: 9 6.371 1.870 0.468 0.391 0.625 0.375 N 1.474 Z: 9 3.999 1.304 0.529 0.408 0.750 0.625 N 1.041 6 1.614 1.115 0.812 0.301 0.600 0.400 N 0.743 ? Z: 6 4.925 1.217 0.780 0.666 0.800 0.600 CB 1.090 Z: 7 14.160 2.186 0.373 0.715 1.000 0.833 N 1.585 7 residues pruned to eliminate duplicates Z: 6 2.166 1.449 1.265 0.774 0.600 0.400 CB 0.386 Z: 12 19.896 2.226 0.535 0.800 1.000 0.727 CB 1.350 12 residues pruned to eliminate duplicates Z: 11 6.560 2.057 0.232 0.372 0.600 0.500 CB 1.564 11 residues pruned to eliminate duplicates Z: 6 3.105 1.256 1.162 0.355 0.600 0.400 N 0.996 Z: 7 4.702 1.809 0.206 0.469 0.667 0.500 CB 1.362 Z: 11 7.363 1.892 0.259 0.524 0.700 0.700 CB 1.364 11 residues pruned to eliminate duplicates Z: 12 7.506 1.839 0.341 0.744 0.727 0.455 CB 1.014 19 residues pruned to eliminate duplicates Z: 6 2.775 1.798 1.121 0.284 0.600 0.600 CB 0.692 Z: 13 10.514 2.037 -0.045 0.612 1.000 0.833 CB 1.403 13 residues pruned to eliminate duplicates Z: 8 2.607 1.839 0.467 0.241 0.714 0.429 CB 0.691 Z: 7 2.179 1.692 0.125 0.360 0.667 0.333 CB 0.815 6 1.983 1.684 -0.388 0.606 0.600 0.400 CB 1.297 ? Using tripeptides from previous cycle as seeds Z: 11 8.684 1.596 0.559 0.515 0.900 0.100 CB 1.208 22 residues pruned to eliminate duplicates Z: 15 9.038 1.906 0.049 0.713 0.857 0.429 O 1.161 15 residues pruned to eliminate duplicates Z: 13 12.451 2.017 0.338 0.579 0.917 0.500 CB 1.347 13 residues pruned to eliminate duplicates Z: 10 16.599 2.127 0.395 0.733 0.889 0.556 CB 1.702 14 residues pruned to eliminate duplicates Z: 16 14.472 1.923 0.352 0.700 0.867 0.600 CB 1.383 11 residues pruned to eliminate duplicates Z: 15 15.683 1.905 0.354 0.668 0.929 0.714 CB 1.499 15 residues pruned to eliminate duplicates Z: 14 16.124 2.059 0.260 0.691 0.923 0.615 N 1.568 17 residues pruned to eliminate duplicates Z: 12 13.389 2.088 0.244 0.857 0.818 0.636 N 1.400 12 residues pruned to eliminate duplicates Z: 21 10.354 1.786 0.204 0.523 0.800 0.550 CB 1.316 13 residues pruned to eliminate duplicates Z: 13 13.720 2.067 0.119 0.789 0.833 0.667 CB 1.594 13 residues pruned to eliminate duplicates Z: 14 14.945 2.057 0.128 0.703 0.923 0.538 N 1.608 15 residues pruned to eliminate duplicates Z: 15 12.716 1.911 0.084 0.772 0.929 0.571 CB 1.388 14 residues pruned to eliminate duplicates Z: 14 13.073 1.999 0.199 0.710 0.846 0.538 N 1.477 14 residues pruned to eliminate duplicates Z: 6 2.519 1.538 0.288 0.100 0.800 0.600 CB 1.184 Z: 6 10.757 1.707 1.177 0.852 0.800 0.800 O 1.197 Z: 7 7.776 1.707 0.967 0.650 0.667 0.500 O 1.234 6 residues pruned to eliminate duplicates Z: 6 2.242 1.435 0.470 0.400 1.000 0.600 CB 0.528 Z: 8 9.387 2.067 0.536 0.790 0.571 0.429 CB 1.516 8 residues pruned to eliminate duplicates Z: 7 6.967 2.251 0.206 0.473 0.667 0.167 CB 1.615 Z: 9 10.129 1.857 0.387 0.843 0.875 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 9 10.054 2.079 0.296 0.830 0.750 0.750 CB 1.322 14 residues pruned to eliminate duplicates Z: 10 10.954 1.812 0.162 0.888 1.000 0.667 CB 1.249 9 residues pruned to eliminate duplicates Z: 11 11.304 1.894 0.020 0.825 1.000 0.600 CB 1.396 11 residues pruned to eliminate duplicates Z: 7 5.278 1.672 0.364 0.643 0.667 0.167 CB 1.240 6 residues pruned to eliminate duplicates Z: 10 14.483 1.977 0.516 0.851 1.000 1.000 CB 1.192 8 residues pruned to eliminate duplicates Z: 9 16.614 1.885 0.765 0.856 1.000 0.625 CB 1.302 10 residues pruned to eliminate duplicates Z: 11 14.044 1.840 0.607 0.833 0.900 0.700 CB 1.252 9 residues pruned to eliminate duplicates Z: 10 9.546 2.024 0.345 0.816 0.778 0.778 CB 1.141 10 residues pruned to eliminate duplicates Z: 12 11.444 1.898 0.637 0.614 0.727 0.455 CB 1.371 12 residues pruned to eliminate duplicates Z: 6 6.144 1.822 0.171 0.587 0.800 0.400 N 1.481 6 residues pruned to eliminate duplicates Z: 10 7.282 1.875 0.513 0.569 0.778 0.444 N 1.029 10 residues pruned to eliminate duplicates Z: 11 8.403 1.805 0.583 0.576 0.700 0.300 CB 1.235 11 residues pruned to eliminate duplicates 6 1.286 1.175 0.462 0.257 0.600 0.200 O 0.736 ? Z: 7 5.182 1.398 0.863 0.498 0.833 0.500 CB 0.977 Z: 7 4.309 1.518 0.545 0.320 1.000 0.667 O 0.916 Z: 9 11.575 1.909 0.333 0.843 1.000 0.500 CB 1.198 9 residues pruned to eliminate duplicates Z: 6 6.715 1.854 0.411 0.539 0.800 0.000 O 1.380 Z: 11 7.148 1.775 0.068 0.809 1.000 0.900 O 0.911 16 residues pruned to eliminate duplicates Z: 10 20.778 1.966 0.848 0.788 0.889 0.667 O 1.665 10 residues pruned to eliminate duplicates Z: 9 15.286 2.113 0.556 0.721 0.875 0.625 CB 1.540 9 residues pruned to eliminate duplicates Z: 9 12.522 2.195 0.528 0.593 0.875 0.500 CB 1.381 9 residues pruned to eliminate duplicates Z: 12 12.029 1.998 0.481 0.721 0.818 0.545 CB 1.227 12 residues pruned to eliminate duplicates Z: 10 7.142 1.948 0.761 0.676 0.556 0.444 CB 1.062 10 residues pruned to eliminate duplicates Z: 11 6.061 1.843 0.485 0.386 0.600 0.400 O 1.317 Z: 11 12.850 1.973 0.891 0.706 0.800 0.800 CB 1.129 21 residues pruned to eliminate duplicates Z: 9 14.023 2.222 0.302 0.904 1.000 1.000 CB 1.221 16 residues pruned to eliminate duplicates Z: 16 20.948 2.213 0.404 0.905 1.000 0.867 CB 1.239 16 residues pruned to eliminate duplicates Z: 15 17.460 1.935 0.532 0.840 0.929 0.857 CB 1.265 15 residues pruned to eliminate duplicates Z: 10 9.704 2.022 0.099 0.827 0.889 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 11 21.119 2.296 0.621 0.786 1.000 0.800 CB 1.396 11 residues pruned to eliminate duplicates Z: 28 17.539 1.998 0.404 0.587 0.852 0.481 CB 1.300 24 residues pruned to eliminate duplicates Z: 12 28.836 2.338 0.631 0.928 1.000 0.909 CB 1.597 12 residues pruned to eliminate duplicates Z: 12 20.828 2.386 0.730 0.786 1.000 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 16 19.138 2.200 0.605 0.665 0.867 0.533 CB 1.385 16 residues pruned to eliminate duplicates Z: 16 16.689 2.068 0.533 0.583 0.733 0.533 CB 1.711 16 residues pruned to eliminate duplicates Z: 13 20.733 2.325 0.460 0.789 0.917 0.667 CB 1.491 13 residues pruned to eliminate duplicates Z: 13 15.092 2.283 0.444 0.690 0.750 0.667 CB 1.480 13 residues pruned to eliminate duplicates Z: 19 13.641 2.008 0.668 0.535 0.722 0.389 CB 1.284 19 residues pruned to eliminate duplicates 113 residues left after pruning, divided into chains as follows: A: 15 B: 6 C: 7 D: 6 E: 6 F: 6 G: 6 H: 7 I: 12 J: 13 K: 16 L: 13 CC for partial structure against native data = 7.32 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.556, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.656 for dens.mod. cycle 4 = 0.300, Contrast = 0.678, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.672 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.667, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1605 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.018 2.291 -0.242 0.834 0.833 0.667 CB 1.273 B: 7 10.375 2.225 0.107 0.840 0.833 0.833 CB 1.541 C: 6 10.723 2.392 0.860 0.645 1.000 0.600 CB 0.941 7 residues pruned to eliminate duplicates D: 9 5.012 2.202 -0.146 0.353 0.750 0.500 CB 1.473 E: 7 9.771 2.094 0.109 0.838 0.833 0.667 CB 1.540 F: 7 8.251 1.889 0.846 0.408 0.667 0.333 O 1.595 G: 6 7.283 1.886 0.341 0.542 1.000 0.800 CB 1.236 H: 7 10.054 2.036 0.222 0.713 0.833 0.500 CB 1.632 I: 8 3.635 2.056 0.625 0.608 0.857 0.571 CB 0.433 J: 6 4.653 1.688 0.494 0.333 0.800 0.400 N 1.238 K: 8 4.085 1.944 -0.457 0.801 1.000 0.857 CB 1.124 8 residues pruned to eliminate duplicates L: 6 4.679 1.861 0.429 0.388 0.800 0.400 CB 1.109 M: 9 6.640 2.027 0.176 0.774 1.000 0.750 CB 0.773 7 residues pruned to eliminate duplicates N: 10 12.370 2.169 0.535 0.744 0.889 0.556 CB 1.120 O: 6 6.023 1.884 0.193 0.550 1.000 0.600 CB 1.141 P: 6 8.799 1.716 1.078 0.747 0.800 0.600 CB 1.106 Q: 13 6.390 1.925 0.553 0.249 0.667 0.333 CB 1.236 R: 8 6.300 1.962 0.152 0.845 1.000 0.857 CB 0.783 6 residues pruned to eliminate duplicates S: 8 13.015 2.018 0.860 0.813 0.857 0.857 CB 1.164 T: 7 11.509 1.929 0.355 0.677 1.000 0.500 N 1.528 U: 14 11.378 1.811 0.201 0.725 0.846 0.615 O 1.400 7 residues pruned to eliminate duplicates V: 6 2.816 1.481 0.970 0.301 0.400 0.400 N 1.347 W: 6 2.090 1.325 0.124 0.655 0.600 0.400 CB 0.905 X: 6 4.841 1.710 0.300 0.735 0.600 0.600 N 1.314 6 1.519 1.703 -0.002 0.425 1.000 0.600 CB 0.432 ? Y: 6 8.985 1.674 1.153 0.744 1.000 0.400 CB 0.896 5 residues pruned to eliminate duplicates Z: 6 5.127 1.745 0.188 0.547 0.800 0.400 N 1.321 Z: 7 5.373 1.823 0.181 0.871 0.833 0.667 CB 0.892 Z: 9 4.487 1.730 0.106 0.518 0.750 0.625 CB 1.086 Z: 13 9.062 1.973 0.171 0.873 1.000 0.833 CB 0.824 9 residues pruned to eliminate duplicates Z: 6 2.359 1.276 0.725 0.398 0.600 0.400 CB 0.890 Z: 10 3.365 1.862 0.072 0.167 0.667 0.333 CB 1.263 Z: 9 4.559 1.833 0.446 0.288 0.625 0.625 N 1.235 Z: 12 20.505 2.222 0.512 0.854 0.909 0.636 CB 1.495 10 residues pruned to eliminate duplicates Z: 7 6.807 1.773 0.219 0.743 1.000 0.833 O 1.034 10 residues pruned to eliminate duplicates Z: 6 3.104 1.588 0.301 0.295 0.600 0.400 N 1.407 Z: 7 4.176 1.485 0.323 0.324 0.833 0.500 N 1.264 Z: 6 3.587 1.668 0.263 0.383 1.000 0.600 CB 0.863 Z: 20 9.220 1.814 0.560 0.298 0.684 0.421 CB 1.369 17 residues pruned to eliminate duplicates Z: 11 3.164 1.591 0.708 0.114 0.600 0.300 CB 1.000 Z: 14 8.408 1.874 0.104 0.849 1.000 0.769 CB 0.836 13 residues pruned to eliminate duplicates Z: 10 28.251 2.307 0.640 0.861 1.000 0.889 N 1.829 10 residues pruned to eliminate duplicates Z: 10 4.857 1.648 0.301 0.354 0.889 0.556 CB 0.995 Z: 13 6.103 1.758 -0.039 0.663 0.667 0.667 O 1.344 13 residues pruned to eliminate duplicates 9 1.580 1.446 0.115 0.248 0.750 0.375 N 0.617 ? Z: 7 7.786 1.908 0.578 0.404 0.833 0.500 CB 1.401 7 residues pruned to eliminate duplicates Z: 8 4.482 1.637 0.641 0.288 0.714 0.429 N 1.120 6 1.974 1.375 0.274 0.435 0.600 0.400 N 0.899 ? Z: 6 3.451 1.110 0.506 0.635 1.000 0.600 CB 0.814 Z: 8 2.572 1.092 0.380 0.475 0.857 0.714 N 0.771 Z: 7 2.171 1.623 0.088 0.294 0.833 0.333 CB 0.759 Z: 6 2.378 1.186 0.389 0.353 1.000 0.600 N 0.757 Z: 6 2.689 1.276 0.141 0.521 0.800 0.600 CB 1.011 Z: 6 4.532 1.323 0.200 0.607 1.000 0.600 O 1.154 Z: 6 2.489 1.328 0.861 0.361 0.600 0.600 N 0.872 Z: 13 3.982 1.355 0.731 0.227 0.667 0.250 CB 1.011 Using tripeptides from previous cycle as seeds Z: 9 7.000 2.127 0.066 0.831 0.875 0.750 CB 0.937 Z: 13 10.676 1.960 0.198 0.832 0.917 0.833 CB 1.076 16 residues pruned to eliminate duplicates Z: 15 13.620 1.821 0.623 0.728 0.929 0.643 CB 1.080 13 residues pruned to eliminate duplicates Z: 11 12.797 2.096 0.306 0.821 0.800 0.700 CB 1.398 19 residues pruned to eliminate duplicates Z: 10 16.445 2.283 0.567 0.782 0.778 0.778 CB 1.537 10 residues pruned to eliminate duplicates Z: 14 14.653 1.947 0.562 0.525 0.923 0.462 CB 1.413 14 residues pruned to eliminate duplicates Z: 9 12.096 2.204 0.294 0.743 0.875 0.500 CB 1.379 9 residues pruned to eliminate duplicates Z: 9 9.791 1.732 0.893 0.552 0.875 0.375 CB 1.147 Z: 10 13.639 2.175 0.331 0.809 1.000 0.889 CB 1.201 32 residues pruned to eliminate duplicates Z: 6 5.283 2.028 -0.166 0.739 1.000 0.800 CB 1.128 6 residues pruned to eliminate duplicates Z: 8 7.690 2.234 0.469 0.272 0.857 0.571 CB 1.338 8 residues pruned to eliminate duplicates Z: 9 9.516 2.049 0.381 0.546 0.875 0.625 CB 1.298 Z: 9 12.442 1.798 0.747 0.754 0.875 0.625 CB 1.275 8 residues pruned to eliminate duplicates Z: 6 9.809 1.707 0.796 0.754 1.000 0.800 CB 1.141 6 residues pruned to eliminate duplicates Z: 7 7.677 1.629 0.935 0.634 0.667 0.333 CB 1.316 7 residues pruned to eliminate duplicates Z: 6 10.763 1.617 1.105 0.820 0.800 0.800 CB 1.339 5 residues pruned to eliminate duplicates Z: 6 11.851 1.619 1.450 0.796 0.800 0.600 N 1.288 6 residues pruned to eliminate duplicates Z: 7 6.386 1.991 0.050 0.478 1.000 0.500 CB 1.275 Z: 6 6.968 1.627 0.553 0.495 1.000 0.800 O 1.240 6 residues pruned to eliminate duplicates Z: 7 3.323 1.237 0.407 0.383 0.833 0.667 N 1.059 Z: 6 10.112 1.629 1.126 0.741 0.800 0.600 CB 1.316 Z: 6 10.327 1.628 1.108 0.726 0.800 0.800 O 1.373 6 residues pruned to eliminate duplicates Z: 6 6.700 1.707 1.005 0.545 0.600 0.600 N 1.395 6 residues pruned to eliminate duplicates Z: 7 9.142 1.739 0.979 0.680 0.667 0.500 O 1.378 7 residues pruned to eliminate duplicates Z: 6 7.110 1.579 0.886 0.674 0.800 0.600 O 1.137 6 residues pruned to eliminate duplicates Z: 11 7.361 1.947 0.451 0.487 0.700 0.400 N 1.192 11 residues pruned to eliminate duplicates Z: 13 8.494 2.028 0.330 0.386 0.833 0.167 N 1.230 Z: 11 8.491 2.190 0.085 0.731 0.900 0.800 CB 1.020 11 residues pruned to eliminate duplicates Z: 9 8.019 2.222 0.105 0.791 0.750 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 7 11.294 2.357 0.105 0.847 1.000 0.833 CB 1.314 12 residues pruned to eliminate duplicates Z: 14 12.916 2.022 0.368 0.769 0.923 0.462 CB 1.106 8 residues pruned to eliminate duplicates Z: 11 11.112 2.228 0.269 0.834 0.800 0.800 CB 1.165 11 residues pruned to eliminate duplicates Z: 16 6.451 1.813 0.318 0.245 0.733 0.267 CB 1.276 Z: 6 4.339 1.487 0.453 0.545 0.800 0.200 N 1.074 6 residues pruned to eliminate duplicates Z: 6 2.265 1.877 -0.082 0.657 0.600 0.400 CB 0.847 6 residues pruned to eliminate duplicates Z: 8 5.156 1.714 0.707 0.456 0.571 0.429 CB 1.220 Z: 10 11.780 1.855 0.780 0.765 0.889 0.667 CB 1.058 24 residues pruned to eliminate duplicates Z: 9 14.659 1.876 0.818 0.844 1.000 0.750 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 9.405 1.779 0.583 0.838 0.900 0.600 CB 0.877 11 residues pruned to eliminate duplicates Z: 10 8.085 1.796 0.633 0.612 0.778 0.444 CB 1.063 10 residues pruned to eliminate duplicates Z: 7 4.403 1.580 0.481 0.683 1.000 0.500 CB 0.649 4 residues pruned to eliminate duplicates Z: 7 2.673 1.677 -0.011 0.614 0.667 0.500 CB 0.885 7 residues pruned to eliminate duplicates Z: 9 8.711 1.595 0.685 0.530 1.000 0.375 CB 1.113 9 residues pruned to eliminate duplicates Z: 8 6.173 1.966 0.093 0.473 0.714 0.571 N 1.561 Z: 6 6.962 1.876 0.420 0.709 0.800 0.400 CB 1.208 7 residues pruned to eliminate duplicates Z: 13 16.127 1.901 0.480 0.808 0.917 0.583 CB 1.380 6 residues pruned to eliminate duplicates Z: 9 4.158 1.491 0.757 0.669 0.625 0.375 N 0.768 9 residues pruned to eliminate duplicates Z: 10 13.442 1.982 0.523 0.660 0.889 0.444 O 1.440 10 residues pruned to eliminate duplicates Z: 9 6.347 1.885 0.492 0.626 0.750 0.625 CB 0.945 9 residues pruned to eliminate duplicates Z: 10 11.225 1.938 0.460 0.720 0.889 0.556 CB 1.220 10 residues pruned to eliminate duplicates Z: 7 12.888 1.906 0.844 0.740 1.000 0.667 CB 1.207 Z: 8 12.417 1.993 0.727 0.700 0.857 0.571 CB 1.325 15 residues pruned to eliminate duplicates Z: 8 6.570 2.028 0.111 0.435 0.857 0.429 CB 1.376 8 residues pruned to eliminate duplicates Z: 8 7.454 2.133 0.419 0.524 0.571 0.429 N 1.590 8 residues pruned to eliminate duplicates Z: 12 10.077 1.903 0.339 0.353 0.909 0.364 O 1.537 11 residues pruned to eliminate duplicates Z: 10 9.583 1.844 0.338 0.663 0.889 0.778 CB 1.253 10 residues pruned to eliminate duplicates Z: 8 6.770 1.792 0.144 0.605 0.857 0.429 CB 1.318 Z: 10 8.636 1.769 0.553 0.829 1.000 1.000 CB 0.789 8 residues pruned to eliminate duplicates Z: 8 5.492 1.931 0.036 0.880 1.000 1.000 CB 0.752 7 residues pruned to eliminate duplicates Z: 7 8.611 2.111 0.421 0.722 0.833 0.500 CB 1.151 Z: 11 5.321 1.826 -0.095 0.832 1.000 0.800 CB 0.765 18 residues pruned to eliminate duplicates Z: 7 3.956 1.972 0.586 0.722 0.833 0.500 CB 0.507 6 1.773 1.727 -0.089 0.792 0.800 0.600 CB 0.488 ? 131 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 14 E: 6 F: 8 G: 6 H: 6 I: 12 J: 7 K: 7 L: 6 M: 14 N: 12 O: 15 CC for partial structure against native data = 11.81 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.566, Connect. = 0.582 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.693, Connect. = 0.655 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.685, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.671, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.686 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1592 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 306 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 21.223 1.931 0.847 0.825 1.000 0.800 N 1.420 B: 10 13.269 2.010 0.074 0.858 1.000 0.667 CB 1.509 C: 12 7.442 2.119 0.221 0.671 0.818 0.727 CB 0.905 D: 7 7.126 1.886 0.193 0.800 0.833 0.667 O 1.193 E: 10 12.639 1.950 0.841 0.597 0.889 0.444 CB 1.204 F: 9 11.663 1.698 0.445 0.847 1.000 0.875 CB 1.248 G: 6 10.531 2.178 0.476 0.815 0.800 0.800 CB 1.393 H: 9 9.639 1.966 0.482 0.772 0.750 0.375 CB 1.226 I: 6 12.822 1.984 0.496 0.562 1.000 0.800 O 1.818 7 residues pruned to eliminate duplicates J: 16 6.034 1.705 0.155 0.535 0.600 0.267 O 1.273 K: 10 7.408 2.051 0.034 0.830 1.000 1.000 CB 0.876 L: 7 5.680 1.852 0.992 0.402 0.500 0.333 CB 1.394 M: 14 10.116 1.863 0.226 0.682 0.846 0.769 O 1.228 14 residues pruned to eliminate duplicates N: 6 5.674 1.715 0.045 0.561 1.000 0.800 CB 1.335 6 residues pruned to eliminate duplicates O: 13 7.824 1.834 0.654 0.774 0.917 0.583 CB 0.638 P: 11 13.723 1.904 0.777 0.797 0.900 0.600 N 1.099 19 residues pruned to eliminate duplicates Q: 9 9.380 1.881 0.179 0.888 1.000 1.000 CB 1.077 R: 9 3.073 1.790 0.110 0.302 0.625 0.375 CB 1.092 S: 7 9.036 1.783 0.650 0.788 0.833 0.500 O 1.169 T: 7 13.481 2.235 0.418 0.776 1.000 0.667 CB 1.361 U: 6 2.660 1.783 -0.062 0.299 0.800 0.600 CB 1.113 V: 10 4.088 1.644 0.823 0.210 0.778 0.444 N 0.823 W: 6 5.932 2.027 0.522 0.815 0.800 0.800 CB 0.817 6 residues pruned to eliminate duplicates 6 1.828 1.990 -0.280 0.460 0.800 0.400 CB 0.743 ? X: 16 13.380 1.772 0.276 0.671 0.933 0.600 O 1.398 16 residues pruned to eliminate duplicates 6 1.846 1.247 0.092 0.640 1.000 0.600 CB 0.532 ? Y: 6 2.254 1.430 0.183 0.750 0.800 0.600 CB 0.595 6 residues pruned to eliminate duplicates Z: 9 14.871 2.081 0.278 0.826 1.000 0.875 O 1.490 6 residues pruned to eliminate duplicates Z: 12 14.847 2.199 0.361 0.888 1.000 0.727 CB 1.077 13 residues pruned to eliminate duplicates Z: 7 3.563 1.704 0.467 0.345 0.667 0.333 CB 1.033 Z: 7 9.748 2.107 0.488 0.839 1.000 0.833 CB 0.948 7 residues pruned to eliminate duplicates Z: 6 2.090 1.391 0.354 0.286 0.600 0.400 CB 1.053 Z: 6 10.566 2.166 0.703 0.812 0.800 0.800 CB 1.221 6 residues pruned to eliminate duplicates Z: 9 6.962 1.855 0.397 0.580 0.750 0.250 CB 1.174 9 residues pruned to eliminate duplicates Z: 8 8.523 1.674 0.492 0.854 0.857 0.714 N 1.112 Z: 12 15.750 2.035 0.322 0.819 1.000 0.727 CB 1.338 19 residues pruned to eliminate duplicates Z: 7 2.317 1.607 1.157 0.311 0.500 0.500 CB 0.673 Z: 6 5.409 1.351 0.567 0.656 1.000 0.600 O 0.989 Z: 12 19.644 1.933 0.467 0.929 1.000 1.000 N 1.461 14 residues pruned to eliminate duplicates Z: 7 12.486 2.266 1.128 0.567 0.833 0.500 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 3.973 1.422 0.525 0.541 0.667 0.333 N 1.079 Z: 6 4.649 1.918 0.619 0.750 0.800 0.800 CB 0.670 6 1.024 1.322 -0.196 0.434 0.800 0.400 CB 0.576 ? Z: 7 3.883 1.634 0.852 0.380 0.500 0.333 N 1.191 Z: 7 11.716 1.783 0.342 0.865 1.000 1.000 CB 1.464 9 residues pruned to eliminate duplicates Z: 7 5.294 1.785 0.340 0.605 0.833 0.667 CB 0.981 8 residues pruned to eliminate duplicates 7 0.972 1.275 0.328 0.229 0.500 0.333 N 0.643 ? Z: 9 6.176 1.531 0.827 0.551 0.875 0.625 N 0.849 Z: 12 11.264 1.970 0.305 0.767 0.909 0.818 CB 1.147 14 residues pruned to eliminate duplicates Z: 7 3.203 1.377 0.370 0.242 0.833 0.667 CB 1.122 Z: 6 2.751 1.837 -0.101 0.304 0.800 0.400 CB 1.158 Z: 7 7.504 1.742 0.503 0.696 0.667 0.333 CB 1.466 Z: 9 4.040 1.743 0.274 0.537 0.625 0.375 CB 0.993 Z: 8 3.726 1.481 0.538 0.417 0.714 0.429 CB 0.944 Z: 6 2.457 1.209 0.342 0.632 0.800 0.600 O 0.748 Z: 8 9.507 1.720 0.692 0.792 0.857 0.429 N 1.115 6 residues pruned to eliminate duplicates Z: 17 14.176 1.727 0.336 0.812 0.875 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 11 4.696 1.711 0.447 0.194 0.700 0.600 CB 1.236 Z: 8 3.736 1.727 0.209 0.406 0.714 0.714 CB 1.045 Z: 6 2.476 1.353 0.349 0.286 0.800 0.600 CB 0.964 Z: 9 4.954 1.686 0.737 0.230 0.625 0.500 CB 1.311 Using tripeptides from previous cycle as seeds Z: 6 3.046 1.601 0.072 0.256 0.800 0.200 CB 1.312 Z: 7 4.981 1.188 0.658 0.545 1.000 0.333 CA 0.988 Z: 17 16.451 1.754 0.372 0.740 1.000 0.688 CB 1.378 24 residues pruned to eliminate duplicates Z: 15 14.828 1.867 0.260 0.786 0.929 0.714 CB 1.410 15 residues pruned to eliminate duplicates Z: 11 14.254 2.052 0.449 0.602 1.000 0.200 N 1.375 12 residues pruned to eliminate duplicates Z: 17 14.050 1.764 0.394 0.660 0.938 0.500 CB 1.314 17 residues pruned to eliminate duplicates Z: 16 11.788 1.944 0.324 0.574 0.800 0.467 CB 1.376 16 residues pruned to eliminate duplicates Z: 14 16.572 2.016 0.520 0.658 0.923 0.462 CB 1.403 14 residues pruned to eliminate duplicates Z: 18 15.029 1.839 0.391 0.532 0.941 0.471 CB 1.467 18 residues pruned to eliminate duplicates Z: 9 8.278 1.984 0.561 0.488 0.875 0.500 CB 1.093 9 residues pruned to eliminate duplicates Z: 14 12.705 1.988 0.434 0.621 0.846 0.308 CB 1.303 13 residues pruned to eliminate duplicates Z: 12 6.935 1.734 0.299 0.693 0.727 0.364 CB 1.070 12 residues pruned to eliminate duplicates Z: 24 8.476 1.748 0.298 0.394 0.739 0.304 CB 1.180 24 residues pruned to eliminate duplicates Z: 14 17.597 1.969 0.226 0.860 1.000 0.692 CB 1.487 14 residues pruned to eliminate duplicates Z: 7 4.530 1.664 0.281 0.611 0.667 0.333 CB 1.170 Z: 8 5.011 1.473 0.503 0.728 0.857 0.429 CB 0.813 8 residues pruned to eliminate duplicates Z: 6 2.855 1.453 0.165 0.743 1.000 0.800 CB 0.607 6 residues pruned to eliminate duplicates Z: 6 3.676 1.628 -0.113 0.482 1.000 0.600 N 1.160 6 residues pruned to eliminate duplicates Z: 9 2.926 1.460 0.095 0.308 0.875 0.500 CB 0.915 Z: 7 3.007 1.431 0.073 0.449 0.833 0.333 CB 1.011 Z: 12 15.142 2.073 0.515 0.857 1.000 0.636 CB 1.071 7 residues pruned to eliminate duplicates Z: 11 14.246 2.105 0.528 0.888 1.000 0.900 CB 1.010 12 residues pruned to eliminate duplicates Z: 13 13.401 2.014 0.128 0.900 1.000 0.833 CB 1.217 13 residues pruned to eliminate duplicates Z: 8 9.864 2.276 0.608 0.627 0.714 0.286 CB 1.266 8 residues pruned to eliminate duplicates Z: 12 10.348 2.094 0.148 0.737 0.818 0.636 CB 1.283 12 residues pruned to eliminate duplicates Z: 14 10.789 2.119 0.296 0.639 0.923 0.462 CB 1.037 14 residues pruned to eliminate duplicates Z: 6 4.183 1.885 -0.022 0.588 0.800 0.800 O 1.166 6 residues pruned to eliminate duplicates Z: 11 6.505 2.028 0.306 0.359 0.900 0.600 CB 1.005 11 residues pruned to eliminate duplicates Z: 8 4.396 1.612 1.064 0.421 0.714 0.571 CB 0.759 6 residues pruned to eliminate duplicates Z: 9 12.197 1.937 0.874 0.742 0.875 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 7 3.210 1.762 0.776 0.236 0.500 0.167 N 1.138 6 residues pruned to eliminate duplicates Z: 7 16.652 2.009 0.890 0.849 0.833 0.833 CB 1.592 7 residues pruned to eliminate duplicates Z: 6 13.861 1.978 0.807 0.596 1.000 0.400 CB 1.583 6 residues pruned to eliminate duplicates Z: 7 12.578 1.871 0.994 0.671 0.833 0.667 CB 1.411 7 residues pruned to eliminate duplicates Z: 6 21.382 1.980 1.447 0.809 1.000 0.800 CB 1.508 7 residues pruned to eliminate duplicates Z: 6 2.815 1.351 0.120 0.666 0.800 0.800 N 0.891 Z: 7 3.480 1.297 0.430 0.593 0.833 0.333 N 0.841 7 residues pruned to eliminate duplicates Z: 8 6.296 1.574 0.177 0.480 1.000 0.571 CB 1.310 11 residues pruned to eliminate duplicates Z: 7 5.337 1.540 0.184 0.460 1.000 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 6 3.955 1.776 0.479 0.310 0.600 0.400 N 1.385 Z: 6 12.468 2.018 0.644 0.791 0.800 0.600 O 1.627 6 residues pruned to eliminate duplicates Z: 6 10.250 1.985 0.918 0.715 0.600 0.600 CB 1.651 6 residues pruned to eliminate duplicates Z: 7 7.384 1.765 0.823 0.396 0.833 0.333 CB 1.254 7 residues pruned to eliminate duplicates Z: 8 9.475 2.187 0.466 0.602 0.857 0.571 CB 1.182 6 residues pruned to eliminate duplicates Z: 7 14.900 2.314 0.310 0.848 1.000 0.833 CB 1.488 13 residues pruned to eliminate duplicates Z: 6 10.683 2.443 0.047 0.817 1.000 1.000 CB 1.418 7 residues pruned to eliminate duplicates Z: 14 16.791 2.167 0.319 0.820 0.923 0.769 CB 1.337 7 residues pruned to eliminate duplicates Z: 13 12.107 2.090 0.152 0.859 1.000 0.833 CB 1.069 13 residues pruned to eliminate duplicates Z: 11 8.989 2.253 -0.034 0.685 0.800 0.600 CB 1.377 11 residues pruned to eliminate duplicates Z: 13 14.469 2.108 0.385 0.660 0.917 0.417 CB 1.345 13 residues pruned to eliminate duplicates Z: 12 10.296 2.132 0.557 0.702 0.818 0.727 CB 0.951 12 residues pruned to eliminate duplicates Z: 10 10.040 2.023 0.590 0.393 0.889 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 13 11.325 1.992 0.646 0.707 0.750 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 13 8.744 1.984 0.348 0.516 0.833 0.583 CB 1.115 13 residues pruned to eliminate duplicates Z: 10 9.764 1.999 0.513 0.533 0.778 0.556 CB 1.339 10 residues pruned to eliminate duplicates Z: 7 11.784 2.022 0.479 0.516 1.000 0.333 CA 1.583 Z: 9 13.102 1.735 0.829 0.841 1.000 0.875 CB 1.088 16 residues pruned to eliminate duplicates Z: 10 12.462 1.821 0.602 0.906 1.000 0.889 CB 1.013 10 residues pruned to eliminate duplicates Z: 10 14.037 1.780 0.536 0.838 1.000 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 11 14.552 1.961 1.086 0.703 0.800 0.600 CB 1.170 11 residues pruned to eliminate duplicates Z: 8 10.927 1.807 0.588 0.661 1.000 0.857 CB 1.239 7 residues pruned to eliminate duplicates Z: 10 11.719 1.945 0.574 0.736 0.889 0.667 N 1.161 10 residues pruned to eliminate duplicates Z: 9 11.887 1.841 0.631 0.722 0.875 0.500 N 1.309 9 residues pruned to eliminate duplicates Z: 11 15.896 1.890 0.721 0.750 1.000 0.600 CB 1.236 11 residues pruned to eliminate duplicates Z: 6 6.513 1.739 0.474 0.651 0.800 0.600 N 1.234 6 residues pruned to eliminate duplicates Z: 14 14.603 1.967 0.359 0.788 0.846 0.615 O 1.390 14 residues pruned to eliminate duplicates Z: 8 6.063 1.846 0.408 0.466 0.857 0.429 N 1.065 8 residues pruned to eliminate duplicates Z: 11 14.920 1.965 0.270 0.804 1.000 0.800 CB 1.449 10 residues pruned to eliminate duplicates Z: 9 16.377 2.135 0.483 0.834 0.875 0.750 N 1.567 9 residues pruned to eliminate duplicates Z: 6 9.766 2.076 0.700 0.793 1.000 0.400 N 0.957 6 residues pruned to eliminate duplicates Z: 9 22.159 2.191 0.684 0.830 1.000 0.500 O 1.595 9 residues pruned to eliminate duplicates Z: 12 12.505 2.033 0.544 0.591 0.727 0.455 CB 1.513 12 residues pruned to eliminate duplicates Z: 13 19.503 2.033 0.761 0.721 0.917 0.417 CB 1.405 13 residues pruned to eliminate duplicates Z: 9 6.614 2.036 0.795 0.527 0.750 0.250 CB 0.830 9 residues pruned to eliminate duplicates Z: 14 12.227 1.986 0.631 0.618 0.846 0.385 CB 1.107 14 residues pruned to eliminate duplicates Z: 14 11.266 2.051 0.662 0.581 0.692 0.615 CB 1.225 14 residues pruned to eliminate duplicates Z: 14 16.285 2.103 0.614 0.705 0.769 0.692 CB 1.436 16 residues pruned to eliminate duplicates Z: 9 13.205 2.034 0.701 0.720 0.875 0.750 CB 1.265 9 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 6 D: 21 E: 7 F: 13 G: 7 H: 9 I: 6 J: 14 K: 12 L: 13 CC for partial structure against native data = 13.47 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.566, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.658, Connect. = 0.612 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.650 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.661 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.669 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.667, Connect. = 0.678 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.680 for dens.mod. cycle 8 = 0.300, Contrast = 0.661, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.659, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1597 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 311 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 17.361 2.043 0.438 0.889 1.000 1.000 CB 1.346 B: 11 9.135 2.269 0.286 0.779 1.000 0.700 CB 0.774 C: 6 4.912 1.843 0.479 0.499 0.600 0.600 CB 1.345 D: 10 11.213 1.990 0.078 0.846 0.889 0.778 O 1.455 10 residues pruned to eliminate duplicates E: 12 17.226 2.118 0.418 0.916 1.000 0.909 CB 1.221 F: 10 7.212 1.965 0.169 0.702 0.778 0.444 CB 1.119 G: 6 3.202 2.179 0.079 0.752 1.000 0.600 CB 0.486 H: 8 6.244 1.571 0.297 0.422 1.000 0.571 CB 1.256 I: 14 15.857 1.852 0.765 0.782 0.769 0.615 N 1.365 J: 8 6.465 2.133 0.459 0.698 0.714 0.429 CB 0.918 K: 8 4.523 2.140 0.162 0.809 0.857 0.714 CB 0.612 L: 12 15.027 1.898 0.372 0.787 0.909 0.818 N 1.487 9 residues pruned to eliminate duplicates M: 8 5.533 2.083 0.202 0.778 0.857 0.571 CB 0.763 8 residues pruned to eliminate duplicates N: 11 12.127 1.927 0.322 0.676 0.900 0.300 N 1.423 13 residues pruned to eliminate duplicates O: 14 15.402 1.995 0.822 0.848 0.923 0.692 CB 0.945 10 residues pruned to eliminate duplicates P: 7 3.829 1.877 0.108 0.647 0.833 0.167 CB 0.787 Q: 11 10.950 2.016 0.443 0.900 1.000 0.800 CB 0.850 8 residues pruned to eliminate duplicates R: 7 3.112 1.903 -0.008 0.303 0.500 0.500 N 1.676 S: 10 6.122 1.953 0.190 0.705 0.556 0.556 O 1.312 10 residues pruned to eliminate duplicates T: 15 11.428 1.792 0.663 0.858 0.929 0.643 CB 0.813 14 residues pruned to eliminate duplicates U: 13 8.949 1.782 0.443 0.578 0.833 0.750 CB 1.119 V: 8 13.200 2.067 0.506 0.819 0.857 0.714 CB 1.418 W: 12 11.652 1.878 0.481 0.458 0.818 0.636 CB 1.611 10 residues pruned to eliminate duplicates X: 9 11.305 2.056 0.471 0.841 0.875 0.625 CB 1.127 8 residues pruned to eliminate duplicates Y: 10 12.484 1.819 0.636 0.837 1.000 0.778 CB 1.046 Z: 14 4.845 1.478 0.428 0.491 0.615 0.462 CB 1.043 Z: 15 12.320 1.925 0.660 0.711 0.857 0.571 CB 0.992 17 residues pruned to eliminate duplicates Z: 11 9.430 1.872 0.347 0.782 0.900 0.500 CB 1.026 Z: 12 12.880 1.979 0.440 0.754 0.909 0.545 CB 1.195 11 residues pruned to eliminate duplicates Z: 8 3.346 1.680 0.301 0.209 0.714 0.286 CB 1.142 Z: 9 4.305 1.538 0.004 0.310 0.875 0.500 O 1.390 6 1.445 1.764 0.355 0.263 0.600 0.600 CB 0.590 ? Z: 14 14.011 1.669 0.357 0.869 1.000 0.846 CB 1.253 12 residues pruned to eliminate duplicates Z: 6 8.626 2.051 0.023 0.818 1.000 1.000 CB 1.394 6 residues pruned to eliminate duplicates Z: 7 7.136 1.804 0.742 0.809 0.833 0.833 CB 0.850 Z: 16 5.095 1.473 0.493 0.287 0.733 0.467 CB 1.036 Z: 14 10.295 1.902 0.259 0.391 0.846 0.385 O 1.580 12 residues pruned to eliminate duplicates Z: 11 14.424 2.033 0.244 0.875 0.900 0.900 CB 1.458 11 residues pruned to eliminate duplicates Z: 10 16.685 1.952 0.771 0.853 1.000 0.778 CB 1.189 8 residues pruned to eliminate duplicates Z: 6 2.666 1.733 0.125 0.337 0.600 0.600 CB 1.218 Z: 14 6.490 2.068 0.303 0.480 0.846 0.385 CB 0.805 8 residues pruned to eliminate duplicates Z: 8 10.077 2.024 0.509 0.720 0.714 0.714 CB 1.431 8 residues pruned to eliminate duplicates Z: 9 4.072 1.708 0.255 0.307 0.625 0.250 O 1.331 9 residues pruned to eliminate duplicates Z: 7 5.359 1.719 0.290 0.330 0.833 0.500 CB 1.427 Z: 10 5.697 1.544 0.565 0.829 1.000 0.444 CB 0.591 Z: 7 3.947 1.402 0.548 0.528 0.833 0.500 O 0.866 Z: 6 7.718 1.570 0.388 0.799 1.000 0.600 N 1.219 Z: 6 2.715 1.395 0.807 0.268 0.800 0.600 O 0.784 6 residues pruned to eliminate duplicates Z: 10 5.371 1.803 0.550 0.273 0.889 0.444 CB 0.933 Z: 10 6.138 1.986 0.300 0.332 0.778 0.556 N 1.224 10 residues pruned to eliminate duplicates Z: 18 7.168 1.789 0.260 0.287 0.824 0.412 CB 1.190 Z: 7 3.801 2.070 0.187 0.239 0.500 0.333 CB 1.709 Z: 7 7.672 1.890 0.479 0.570 0.667 0.500 CB 1.570 Z: 11 10.237 1.709 0.429 0.501 0.900 0.600 O 1.471 11 residues pruned to eliminate duplicates Z: 13 16.521 1.987 0.411 0.799 0.917 0.667 N 1.428 13 residues pruned to eliminate duplicates Z: 12 5.671 1.913 0.174 0.653 0.727 0.636 CB 0.908 Z: 12 17.339 2.112 0.124 0.882 1.000 0.818 CB 1.594 35 residues pruned to eliminate duplicates Z: 6 6.288 1.762 0.759 0.291 0.800 0.800 CB 1.434 Z: 7 4.720 1.973 0.486 0.302 0.667 0.500 N 1.230 Z: 6 2.636 1.434 0.556 0.494 0.800 0.400 CB 0.665 Z: 7 2.735 1.221 0.519 0.377 0.667 0.333 O 1.030 Z: 8 2.373 1.664 0.322 0.446 0.571 0.286 N 0.754 Z: 11 2.796 1.553 0.462 0.144 0.600 0.300 CB 1.008 Z: 16 10.321 1.779 0.489 0.492 0.733 0.333 N 1.383 14 residues pruned to eliminate duplicates Z: 7 2.412 1.164 0.270 0.604 0.833 0.500 CB 0.724 Z: 6 3.423 1.490 0.571 0.229 0.800 0.600 CB 1.122 Z: 12 13.520 2.098 0.441 0.536 0.909 0.636 CB 1.432 12 residues pruned to eliminate duplicates Z: 11 7.616 1.758 0.460 0.474 0.900 0.500 CB 1.070 11 residues pruned to eliminate duplicates Z: 6 2.734 1.694 -0.104 0.379 0.800 0.600 N 1.146 Z: 6 2.901 1.644 0.550 0.297 0.600 0.400 CB 1.065 Z: 7 5.489 1.628 0.575 0.236 0.833 0.500 O 1.425 6 1.916 1.303 1.273 0.424 0.800 0.600 CB 0.392 ? Z: 6 3.192 1.773 -0.062 0.470 0.800 0.400 CB 1.106 6 residues pruned to eliminate duplicates 6 1.548 1.115 0.675 0.313 0.600 0.400 CB 0.759 ? Z: 6 3.035 1.562 -0.312 0.791 1.000 0.600 CB 0.978 Using tripeptides from previous cycle as seeds Z: 9 6.565 1.672 0.597 0.526 0.750 0.250 CB 1.130 9 residues pruned to eliminate duplicates Z: 6 4.003 1.893 0.537 0.249 0.800 0.200 CB 1.028 6 residues pruned to eliminate duplicates Z: 15 6.070 1.542 0.426 0.352 0.857 0.571 CB 1.011 15 residues pruned to eliminate duplicates Z: 6 5.532 1.845 0.541 0.604 0.600 0.600 N 1.313 6 residues pruned to eliminate duplicates Z: 6 2.704 1.331 0.009 0.435 1.000 0.400 CB 0.963 6 residues pruned to eliminate duplicates Z: 6 2.071 1.308 -0.123 0.295 1.000 0.600 O 1.016 6 residues pruned to eliminate duplicates Z: 6 3.400 1.726 -0.014 0.288 0.800 0.800 N 1.417 5 residues pruned to eliminate duplicates Z: 12 9.797 2.025 0.365 0.643 0.909 0.727 CB 1.028 19 residues pruned to eliminate duplicates Z: 15 12.074 1.967 0.280 0.613 0.929 0.571 CB 1.240 15 residues pruned to eliminate duplicates Z: 15 7.574 1.926 0.245 0.536 0.786 0.500 CB 1.037 15 residues pruned to eliminate duplicates Z: 8 10.315 2.159 0.228 0.552 0.857 0.286 N 1.631 8 residues pruned to eliminate duplicates Z: 21 11.505 1.918 0.299 0.508 0.850 0.500 CB 1.205 21 residues pruned to eliminate duplicates Z: 21 15.135 1.956 0.480 0.538 0.850 0.550 CB 1.325 23 residues pruned to eliminate duplicates Z: 15 15.336 1.927 0.411 0.768 0.857 0.714 CB 1.387 15 residues pruned to eliminate duplicates Z: 13 14.267 2.100 0.389 0.524 0.917 0.667 CB 1.505 13 residues pruned to eliminate duplicates Z: 15 12.413 2.065 0.146 0.612 0.929 0.571 CB 1.357 15 residues pruned to eliminate duplicates Z: 8 11.899 1.874 0.577 0.685 0.857 0.571 CB 1.497 7 residues pruned to eliminate duplicates Z: 12 23.467 2.136 0.549 0.809 1.000 0.909 CB 1.634 13 residues pruned to eliminate duplicates Z: 15 18.816 1.880 0.591 0.835 0.929 0.643 CB 1.357 15 residues pruned to eliminate duplicates Z: 6 3.067 1.536 -0.302 0.592 1.000 0.400 CB 1.170 Z: 6 2.035 1.283 0.362 0.363 0.600 0.400 O 1.005 6 residues pruned to eliminate duplicates Z: 8 11.338 2.305 0.519 0.597 0.857 0.714 CB 1.301 8 residues pruned to eliminate duplicates Z: 9 11.329 2.243 0.538 0.572 0.875 0.500 CB 1.238 9 residues pruned to eliminate duplicates Z: 8 11.933 2.230 1.018 0.694 0.714 0.429 N 1.175 8 residues pruned to eliminate duplicates Z: 8 6.743 2.351 0.212 0.712 0.714 0.714 CB 1.033 8 residues pruned to eliminate duplicates Z: 7 7.746 2.250 0.582 0.667 0.667 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 9 6.305 2.103 0.282 0.352 0.750 0.250 CB 1.293 9 residues pruned to eliminate duplicates Z: 13 8.046 2.004 0.440 0.726 0.917 0.750 CB 0.716 13 residues pruned to eliminate duplicates Z: 13 7.465 2.127 0.246 0.575 0.750 0.500 CB 1.009 13 residues pruned to eliminate duplicates Z: 8 6.597 1.854 0.670 0.517 0.714 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 7 6.407 1.833 0.300 0.628 0.833 0.167 CB 1.167 7 residues pruned to eliminate duplicates Z: 9 11.376 1.710 0.636 0.781 0.875 0.750 CB 1.283 Z: 7 17.215 2.013 0.649 0.787 1.000 0.833 N 1.645 9 residues pruned to eliminate duplicates Z: 8 12.851 1.870 0.632 0.735 0.857 0.714 O 1.504 8 residues pruned to eliminate duplicates Z: 9 15.155 1.749 0.724 0.802 1.000 0.875 CB 1.364 8 residues pruned to eliminate duplicates Z: 9 12.644 1.889 0.332 0.721 1.000 0.875 O 1.456 9 residues pruned to eliminate duplicates Z: 6 4.082 1.550 0.018 0.591 1.000 1.000 CB 1.061 Z: 7 3.353 1.396 0.424 0.568 0.833 0.333 CB 0.774 6 residues pruned to eliminate duplicates Z: 7 3.141 1.410 -0.044 0.635 1.000 0.500 CB 0.838 7 residues pruned to eliminate duplicates Z: 6 2.048 1.838 0.240 0.271 0.600 0.200 CB 0.869 6 residues pruned to eliminate duplicates Z: 6 2.363 1.919 0.466 0.258 0.600 0.200 CB 0.826 12 residues pruned to eliminate duplicates Z: 7 11.213 1.936 0.582 0.730 0.833 0.667 CB 1.458 7 residues pruned to eliminate duplicates Z: 8 11.664 1.772 0.634 0.757 0.857 0.714 O 1.414 7 residues pruned to eliminate duplicates Z: 6 15.923 2.165 0.661 0.807 0.800 0.600 N 1.893 7 residues pruned to eliminate duplicates Z: 6 10.647 2.186 0.857 0.690 0.600 0.600 CB 1.643 6 residues pruned to eliminate duplicates Z: 8 6.303 2.278 0.210 0.448 0.714 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 7 8.992 2.255 0.369 0.569 0.833 0.833 CB 1.335 7 residues pruned to eliminate duplicates Z: 9 8.857 2.281 0.387 0.529 0.625 0.375 CB 1.539 9 residues pruned to eliminate duplicates Z: 9 12.737 2.225 0.263 0.722 1.000 0.750 CB 1.312 9 residues pruned to eliminate duplicates Z: 10 17.950 2.220 0.504 0.632 1.000 0.778 N 1.583 14 residues pruned to eliminate duplicates Z: 10 14.534 2.330 0.006 0.846 1.000 0.778 CB 1.536 10 residues pruned to eliminate duplicates Z: 13 9.965 1.871 0.159 0.733 0.833 0.667 CB 1.292 13 residues pruned to eliminate duplicates Z: 8 7.096 2.156 0.646 0.568 0.571 0.429 N 1.239 8 residues pruned to eliminate duplicates Z: 11 7.119 1.981 0.385 0.531 0.600 0.400 CB 1.326 11 residues pruned to eliminate duplicates Z: 17 12.876 1.986 0.332 0.698 0.875 0.625 CB 1.161 13 residues pruned to eliminate duplicates Z: 13 8.898 2.168 0.190 0.656 0.750 0.583 CB 1.148 13 residues pruned to eliminate duplicates Z: 10 6.887 1.893 0.326 0.559 0.778 0.444 CB 1.110 10 residues pruned to eliminate duplicates Z: 7 10.248 1.962 0.779 0.554 0.667 0.167 N 1.705 Z: 10 17.953 1.878 0.776 0.842 1.000 0.444 CB 1.337 7 residues pruned to eliminate duplicates Z: 10 12.550 2.005 0.774 0.817 0.889 0.667 CB 1.005 10 residues pruned to eliminate duplicates Z: 8 13.467 2.072 0.888 0.865 1.000 1.000 CB 0.953 8 residues pruned to eliminate duplicates Z: 10 9.897 1.918 0.504 0.703 0.778 0.444 CB 1.222 10 residues pruned to eliminate duplicates Z: 7 10.064 1.711 0.837 0.756 1.000 0.667 CB 1.040 7 residues pruned to eliminate duplicates Z: 9 6.301 1.758 0.774 0.331 0.875 0.375 CB 0.983 9 residues pruned to eliminate duplicates Z: 9 8.989 1.749 0.677 0.792 0.750 0.500 CB 1.118 9 residues pruned to eliminate duplicates Z: 11 10.961 1.858 0.463 0.638 1.000 0.600 CB 1.121 11 residues pruned to eliminate duplicates Z: 12 8.063 1.780 0.431 0.375 0.727 0.273 CB 1.500 12 residues pruned to eliminate duplicates Z: 10 9.021 1.952 0.382 0.498 0.778 0.222 N 1.436 22 residues pruned to eliminate duplicates Z: 10 14.465 1.910 0.300 0.809 1.000 0.889 CB 1.483 10 residues pruned to eliminate duplicates Z: 8 9.349 2.049 0.600 0.731 0.714 0.429 N 1.226 8 residues pruned to eliminate duplicates Z: 8 12.322 2.058 0.686 0.817 0.857 0.571 N 1.189 8 residues pruned to eliminate duplicates Z: 8 11.099 2.074 0.813 0.463 0.857 0.429 CB 1.352 8 residues pruned to eliminate duplicates Z: 14 15.614 2.086 0.570 0.635 0.769 0.538 N 1.515 14 residues pruned to eliminate duplicates Z: 9 9.858 1.926 0.501 0.574 0.875 0.250 CB 1.282 9 residues pruned to eliminate duplicates Z: 10 13.625 2.023 0.774 0.649 0.778 0.444 CB 1.416 10 residues pruned to eliminate duplicates Z: 7 2.980 1.762 0.315 0.474 0.500 0.333 CB 1.078 7 residues pruned to eliminate duplicates Z: 15 9.047 1.886 0.459 0.452 0.714 0.357 CB 1.292 15 residues pruned to eliminate duplicates 144 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 6 D: 7 E: 6 F: 6 G: 8 H: 9 I: 20 J: 8 K: 9 L: 7 M: 15 N: 10 O: 14 CC for partial structure against native data = 10.62 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.580, Connect. = 0.589 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.612 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.647 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.660 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.668 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.673 for dens.mod. cycle 6 = 0.300, Contrast = 0.671, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.680 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.659, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1615 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 313 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 20.317 2.231 0.352 0.863 1.000 0.778 CB 1.647 B: 13 14.182 1.885 0.213 0.899 1.000 0.917 CB 1.280 C: 13 13.352 2.071 0.256 0.742 0.833 0.583 CB 1.431 12 residues pruned to eliminate duplicates D: 9 13.939 2.137 0.583 0.710 0.750 0.375 CB 1.605 E: 6 5.676 2.016 0.647 0.623 1.000 0.400 CB 0.681 F: 11 16.294 2.108 0.858 0.750 0.900 0.700 CB 1.169 10 residues pruned to eliminate duplicates G: 12 14.622 2.084 0.128 0.904 1.000 0.636 CB 1.336 12 residues pruned to eliminate duplicates H: 12 11.484 1.988 0.462 0.783 1.000 0.818 CB 0.928 7 1.777 1.874 0.756 0.083 0.333 0.333 CB 1.134 ? I: 9 10.019 1.713 0.522 0.878 1.000 0.875 CB 0.987 J: 10 22.211 2.178 0.805 0.902 1.000 1.000 CB 1.343 10 residues pruned to eliminate duplicates K: 9 16.368 2.141 0.840 0.731 0.875 0.750 CB 1.364 8 residues pruned to eliminate duplicates L: 6 7.002 2.178 0.317 0.568 0.800 0.800 CB 1.277 6 residues pruned to eliminate duplicates M: 12 11.481 1.990 0.226 0.711 0.909 0.545 CB 1.289 12 residues pruned to eliminate duplicates N: 9 8.065 1.822 0.092 0.785 1.000 0.750 CB 1.116 O: 11 11.546 1.807 0.539 0.872 0.900 0.700 CB 1.063 P: 10 5.963 1.720 0.316 0.433 0.778 0.667 CB 1.211 6 1.787 1.678 0.163 0.381 0.600 0.600 CB 0.775 ? Q: 9 13.677 2.297 0.549 0.551 0.875 0.500 CB 1.478 9 residues pruned to eliminate duplicates R: 9 8.106 1.928 0.092 0.841 0.875 0.625 CB 1.160 S: 10 4.606 1.528 0.141 0.411 1.000 0.333 CB 0.967 T: 8 7.576 1.685 0.184 0.802 1.000 0.714 CB 1.102 U: 6 2.591 2.000 -0.111 0.259 0.800 0.400 CB 1.073 V: 7 8.435 1.560 0.776 0.690 1.000 0.667 O 1.044 W: 7 3.226 1.866 0.700 0.246 0.500 0.333 CB 1.113 X: 6 4.962 1.670 0.607 0.361 0.800 0.600 N 1.199 Y: 9 9.228 1.564 0.737 0.863 1.000 0.750 CB 0.881 Z: 10 2.557 1.311 0.440 0.292 0.667 0.444 N 0.855 Z: 15 4.700 1.827 0.489 0.109 0.571 0.357 CB 1.328 Z: 7 6.803 1.810 0.579 0.387 0.833 0.333 CB 1.314 7 residues pruned to eliminate duplicates 6 0.968 1.537 0.189 0.396 0.800 0.600 CB 0.331 ? Z: 12 4.606 1.870 0.254 0.338 0.636 0.364 CB 1.111 12 residues pruned to eliminate duplicates Z: 13 8.174 2.098 0.315 0.306 0.833 0.333 CB 1.273 6 residues pruned to eliminate duplicates Z: 8 11.843 2.097 0.321 0.683 1.000 0.857 CB 1.366 Z: 7 7.230 1.953 0.318 0.501 1.000 0.667 CB 1.146 Z: 9 10.426 1.667 0.574 0.768 0.875 0.500 CB 1.266 8 residues pruned to eliminate duplicates Z: 6 3.965 1.455 0.556 0.325 0.800 0.400 CB 1.187 Z: 11 16.923 2.022 0.388 0.852 1.000 0.800 CB 1.411 11 residues pruned to eliminate duplicates Z: 10 11.767 2.118 0.183 0.833 0.889 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 12 6.351 1.769 0.608 0.623 0.818 0.455 CB 0.732 12 residues pruned to eliminate duplicates Z: 7 4.959 1.481 0.635 0.545 0.667 0.500 N 1.200 Z: 6 4.068 1.463 0.683 0.741 0.800 0.800 CB 0.744 Z: 6 5.737 1.629 -0.106 0.796 1.000 0.800 N 1.360 Z: 6 3.145 1.440 0.732 0.319 0.800 0.400 CB 0.861 Z: 9 8.669 1.708 0.390 0.637 1.000 0.875 CB 1.136 8 residues pruned to eliminate duplicates Z: 6 5.905 1.707 0.144 0.709 1.000 0.600 CB 1.119 Z: 7 5.267 1.959 0.781 0.878 1.000 0.667 CB 0.447 Z: 6 6.353 1.814 0.290 0.484 1.000 0.600 CB 1.235 Z: 6 2.427 1.459 0.354 0.288 0.600 0.200 N 1.162 Z: 6 5.518 1.652 0.768 0.465 0.800 0.400 N 1.095 Z: 7 3.289 1.405 0.376 0.378 0.667 0.333 N 1.186 6 1.925 1.149 0.744 0.345 0.800 0.400 N 0.635 ? Z: 11 4.350 1.478 0.353 0.335 0.800 0.400 O 1.030 9 residues pruned to eliminate duplicates Z: 8 5.907 1.521 0.709 0.400 0.857 0.286 N 1.114 Z: 12 6.215 1.813 0.185 0.512 0.818 0.455 CB 1.054 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 21.588 2.339 0.558 0.789 1.000 0.444 CB 1.531 10 residues pruned to eliminate duplicates Z: 10 18.692 2.307 0.371 0.774 0.889 0.667 CB 1.740 12 residues pruned to eliminate duplicates Z: 11 25.961 2.197 0.819 0.899 1.000 1.000 CB 1.468 11 residues pruned to eliminate duplicates Z: 12 16.705 2.159 0.336 0.786 0.909 0.636 CB 1.494 12 residues pruned to eliminate duplicates Z: 7 19.671 2.599 0.206 0.836 1.000 1.000 CB 1.918 7 residues pruned to eliminate duplicates Z: 9 19.186 2.299 0.488 0.690 1.000 0.500 CB 1.667 9 residues pruned to eliminate duplicates Z: 11 19.492 2.190 0.320 0.870 1.000 0.700 CB 1.556 10 residues pruned to eliminate duplicates Z: 11 22.730 2.188 0.600 0.918 1.000 1.000 CB 1.448 11 residues pruned to eliminate duplicates Z: 10 20.838 2.233 0.322 0.876 1.000 0.889 CB 1.710 10 residues pruned to eliminate duplicates Z: 6 2.917 1.779 0.067 0.452 0.600 0.400 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 4.747 1.601 0.135 0.548 1.000 0.600 CB 1.115 6 residues pruned to eliminate duplicates Z: 7 3.226 1.678 -0.047 0.400 1.000 0.667 CB 0.916 7 residues pruned to eliminate duplicates Z: 7 5.222 1.639 0.370 0.246 1.000 0.500 CB 1.273 Z: 6 3.985 1.456 0.177 0.740 0.800 0.800 O 1.048 Z: 9 4.451 1.331 0.311 0.714 0.875 0.750 O 0.849 6 residues pruned to eliminate duplicates Z: 6 4.651 1.581 0.036 0.733 0.800 0.800 O 1.287 5 residues pruned to eliminate duplicates Z: 7 3.023 1.499 -0.137 0.675 0.667 0.333 O 1.218 7 residues pruned to eliminate duplicates Z: 10 4.720 1.429 0.093 0.524 1.000 0.667 CB 0.984 Z: 12 15.473 2.148 0.241 0.816 1.000 0.636 CB 1.330 14 residues pruned to eliminate duplicates Z: 13 16.544 1.933 0.697 0.784 0.917 0.750 CB 1.237 13 residues pruned to eliminate duplicates Z: 12 9.737 1.985 0.736 0.502 0.818 0.455 CB 1.039 12 residues pruned to eliminate duplicates Z: 15 17.801 1.931 0.453 0.663 1.000 0.714 CB 1.458 18 residues pruned to eliminate duplicates Z: 15 19.473 1.822 0.649 0.843 1.000 0.714 CB 1.289 14 residues pruned to eliminate duplicates Z: 12 17.075 2.089 0.608 0.807 0.909 0.727 CB 1.290 12 residues pruned to eliminate duplicates Z: 13 13.475 2.109 0.032 0.677 0.917 0.583 CB 1.657 13 residues pruned to eliminate duplicates Z: 9 11.712 2.114 0.322 0.645 0.875 0.750 CB 1.479 9 residues pruned to eliminate duplicates Z: 8 14.922 2.230 0.412 0.659 1.000 0.571 CB 1.545 8 residues pruned to eliminate duplicates Z: 12 9.775 1.940 0.409 0.632 0.727 0.455 CB 1.310 12 residues pruned to eliminate duplicates Z: 15 16.054 1.944 0.375 0.669 0.929 0.571 CB 1.479 15 residues pruned to eliminate duplicates Z: 13 7.672 1.889 0.225 0.502 0.833 0.417 CB 1.147 13 residues pruned to eliminate duplicates Z: 6 4.896 1.989 0.562 0.388 0.600 0.400 CB 1.322 5 residues pruned to eliminate duplicates Z: 8 12.456 1.786 0.493 0.826 1.000 0.714 CB 1.331 9 residues pruned to eliminate duplicates Z: 9 13.700 1.809 0.570 0.789 1.000 0.625 CB 1.323 8 residues pruned to eliminate duplicates Z: 7 18.268 2.013 0.844 0.734 1.000 0.333 N 1.628 9 residues pruned to eliminate duplicates Z: 7 18.167 2.004 0.841 0.747 1.000 0.833 CB 1.612 7 residues pruned to eliminate duplicates Z: 9 12.794 1.839 0.607 0.589 1.000 0.500 N 1.406 9 residues pruned to eliminate duplicates Z: 6 3.601 1.695 0.146 0.568 0.800 0.200 CB 0.971 Z: 6 2.468 1.555 -0.078 0.372 0.800 0.400 CB 1.103 Z: 7 5.226 1.693 0.239 0.442 1.000 0.167 CB 1.079 12 residues pruned to eliminate duplicates Z: 7 9.876 1.687 0.674 0.703 1.000 0.500 CB 1.187 Z: 7 6.808 1.886 0.563 0.708 0.667 0.500 O 1.171 7 residues pruned to eliminate duplicates Z: 8 8.813 1.708 0.820 0.717 0.714 0.429 O 1.232 7 residues pruned to eliminate duplicates Z: 7 10.100 1.877 0.674 0.720 0.833 0.333 CB 1.290 7 residues pruned to eliminate duplicates Z: 6 9.602 2.508 0.219 0.638 0.800 0.400 CB 1.542 5 residues pruned to eliminate duplicates Z: 12 10.427 2.070 0.203 0.741 0.909 0.545 CB 1.118 12 residues pruned to eliminate duplicates Z: 12 5.489 1.835 0.449 0.235 0.636 0.273 CB 1.331 12 residues pruned to eliminate duplicates Z: 10 11.353 2.144 0.469 0.554 0.778 0.778 CB 1.466 21 residues pruned to eliminate duplicates Z: 11 12.125 2.186 0.418 0.675 0.800 0.600 CB 1.315 21 residues pruned to eliminate duplicates Z: 12 10.150 1.896 0.316 0.812 0.818 0.727 CB 1.142 12 residues pruned to eliminate duplicates Z: 11 8.414 2.240 0.399 0.568 0.600 0.300 CB 1.324 11 residues pruned to eliminate duplicates Z: 15 7.268 1.935 0.480 0.484 0.643 0.357 CB 1.073 15 residues pruned to eliminate duplicates Z: 14 11.503 2.059 0.669 0.567 0.769 0.615 CB 1.131 15 residues pruned to eliminate duplicates Z: 10 12.951 1.866 0.583 0.884 0.889 0.778 CB 1.188 12 residues pruned to eliminate duplicates Z: 11 6.103 1.958 -0.049 0.650 0.900 0.500 CB 1.002 11 residues pruned to eliminate duplicates Z: 6 6.471 1.985 0.698 0.724 0.600 0.600 CB 1.169 Z: 9 15.991 1.801 1.011 0.914 1.000 0.875 CB 1.104 14 residues pruned to eliminate duplicates Z: 9 9.815 1.816 0.359 0.831 1.000 0.625 CB 1.056 9 residues pruned to eliminate duplicates Z: 10 7.100 1.785 0.454 0.768 0.889 0.556 CB 0.809 10 residues pruned to eliminate duplicates Z: 8 9.263 1.824 0.947 0.534 0.857 0.429 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 9.016 1.761 0.631 0.720 0.714 0.571 CB 1.362 8 residues pruned to eliminate duplicates Z: 6 4.309 1.617 0.494 0.498 0.800 0.600 N 1.000 6 residues pruned to eliminate duplicates Z: 8 13.065 1.767 0.921 0.746 0.857 0.571 CB 1.362 8 residues pruned to eliminate duplicates Z: 7 6.895 1.779 0.384 0.456 0.833 0.333 N 1.436 Z: 11 12.375 1.807 0.348 0.863 1.000 0.800 CB 1.179 17 residues pruned to eliminate duplicates Z: 8 4.234 1.391 0.636 0.760 0.714 0.714 N 0.782 7 residues pruned to eliminate duplicates Z: 10 9.247 1.677 0.642 0.768 0.889 0.667 O 0.994 10 residues pruned to eliminate duplicates Z: 13 13.858 1.721 0.724 0.717 0.833 0.583 CB 1.329 12 residues pruned to eliminate duplicates Z: 12 16.750 1.837 0.869 0.837 0.909 0.636 CB 1.211 15 residues pruned to eliminate duplicates Z: 7 8.485 1.960 0.382 0.657 0.833 0.500 O 1.326 7 residues pruned to eliminate duplicates Z: 7 6.739 1.977 0.209 0.504 0.833 0.500 CB 1.376 7 residues pruned to eliminate duplicates Z: 10 9.471 1.913 0.627 0.501 0.667 0.333 N 1.520 10 residues pruned to eliminate duplicates Z: 7 11.992 1.784 0.709 0.729 1.000 0.667 CB 1.306 7 residues pruned to eliminate duplicates Z: 11 10.508 1.738 0.687 0.495 0.900 0.400 CB 1.267 9 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 10 E: 7 F: 7 G: 8 H: 14 I: 10 J: 14 K: 24 CC for partial structure against native data = 11.36 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.567, Connect. = 0.577 for dens.mod. cycle 1 = 0.300, Contrast = 0.662, Connect. = 0.616 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.651 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.661 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.674, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.671, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.668, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.684 for dens.mod. cycle 9 = 0.300, Contrast = 0.662, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1543 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 17.251 2.188 1.152 0.728 0.750 0.750 N 1.406 B: 10 7.950 1.891 0.036 0.768 0.778 0.778 CB 1.372 C: 9 14.079 2.227 0.597 0.693 0.750 0.625 CB 1.564 9 residues pruned to eliminate duplicates D: 12 18.363 1.919 0.645 0.861 0.909 0.636 CB 1.417 10 residues pruned to eliminate duplicates E: 8 9.400 1.862 0.591 0.732 0.714 0.571 CB 1.363 F: 10 14.561 2.051 0.555 0.846 0.889 0.778 CB 1.272 G: 6 5.870 1.952 -0.049 0.779 1.000 0.600 CB 1.106 H: 6 2.824 2.088 -0.139 0.620 0.800 0.600 CB 0.784 I: 7 6.105 1.800 0.225 0.741 0.833 0.833 O 1.093 7 residues pruned to eliminate duplicates J: 7 10.399 1.997 0.554 0.867 1.000 0.833 CB 1.001 K: 7 6.102 2.163 0.509 0.779 0.667 0.500 CB 0.896 L: 6 3.470 1.854 0.391 0.273 0.600 0.400 CB 1.298 7 1.997 1.759 0.454 0.240 0.333 0.333 CB 1.291 ? M: 6 3.339 1.710 0.650 0.330 0.600 0.400 CB 1.062 N: 8 14.077 2.004 0.915 0.661 0.857 0.429 CB 1.394 8 residues pruned to eliminate duplicates O: 8 7.271 1.989 0.516 0.843 0.857 0.857 CB 0.791 P: 7 11.870 1.989 0.244 0.814 1.000 0.667 N 1.490 8 residues pruned to eliminate duplicates Q: 12 4.053 1.824 0.869 0.192 0.364 0.364 CB 1.423 R: 6 5.298 1.984 0.436 0.436 0.800 0.400 CB 1.110 S: 7 9.459 1.811 0.572 0.773 0.833 0.667 CB 1.279 7 residues pruned to eliminate duplicates 7 1.656 1.634 0.506 0.168 0.667 0.167 CB 0.617 ? T: 9 8.730 1.970 -0.113 0.870 1.000 0.625 CB 1.290 U: 7 7.233 1.850 0.566 0.828 0.833 0.667 CB 0.921 V: 6 5.734 1.562 1.156 0.476 0.800 0.400 O 0.976 W: 10 9.594 2.179 -0.248 0.901 1.000 1.000 CB 1.393 X: 10 10.225 2.071 0.177 0.908 1.000 1.000 CB 0.993 Y: 6 4.611 1.629 0.552 0.296 0.800 0.800 CB 1.281 Z: 7 6.191 2.147 -0.006 0.409 0.833 0.500 CB 1.564 5 residues pruned to eliminate duplicates Z: 7 5.963 1.919 0.304 0.837 0.833 0.667 CB 0.873 7 residues pruned to eliminate duplicates Z: 11 17.825 2.247 0.480 0.881 0.900 0.900 CB 1.363 9 residues pruned to eliminate duplicates Z: 8 5.268 2.011 0.566 0.294 0.714 0.429 N 1.115 Z: 7 2.415 1.906 0.291 0.222 0.667 0.500 CB 0.832 Z: 7 2.355 1.746 0.366 0.165 0.500 0.167 CB 1.212 Z: 8 4.584 1.835 0.232 0.317 0.714 0.286 CB 1.313 15 residues pruned to eliminate duplicates Z: 6 4.254 1.395 1.081 0.449 0.800 0.400 N 0.863 Z: 6 4.176 2.068 0.334 0.193 0.600 0.200 CB 1.627 Z: 6 2.728 1.810 0.641 0.100 0.600 0.200 CB 1.141 Z: 7 3.296 1.635 0.385 0.300 0.667 0.333 O 1.115 Z: 6 5.675 1.636 0.511 0.546 0.800 0.400 O 1.227 Z: 6 4.958 1.602 0.330 0.465 0.800 0.600 CB 1.347 Z: 6 4.196 1.915 0.113 0.791 0.800 0.800 CB 0.853 Z: 9 6.752 1.995 0.300 0.722 0.875 0.750 CB 0.861 Z: 6 2.333 1.324 0.642 0.299 0.800 0.400 N 0.751 Z: 7 4.077 1.545 0.234 0.361 0.833 0.333 O 1.216 6 1.765 1.476 0.764 0.300 1.000 0.400 N 0.379 ? Z: 8 3.074 1.242 0.493 0.563 0.714 0.714 CB 0.825 Z: 10 6.431 2.130 0.336 0.716 0.778 0.667 CB 0.797 Z: 9 3.305 1.428 0.480 0.173 0.750 0.125 N 1.096 Z: 7 3.400 2.121 -0.010 0.389 0.833 0.333 CB 0.891 Z: 14 16.709 2.020 0.609 0.867 1.000 0.846 CB 1.043 18 residues pruned to eliminate duplicates 6 1.673 1.468 0.794 0.462 0.400 0.400 N 0.739 ? Z: 9 3.951 1.576 0.143 0.417 0.750 0.500 CB 1.127 Z: 6 4.823 1.801 0.097 0.827 1.000 0.600 CB 0.823 6 residues pruned to eliminate duplicates Z: 8 8.491 1.889 0.648 0.654 0.857 0.429 CB 1.042 Z: 6 3.772 1.788 0.255 0.370 0.800 0.400 CB 1.080 Z: 6 2.044 1.195 -0.054 0.557 1.000 0.600 CB 0.765 Z: 6 3.394 1.473 0.797 0.309 0.800 0.200 O 0.886 Z: 12 11.768 1.986 0.583 0.810 1.000 0.818 CB 0.861 6 residues pruned to eliminate duplicates Z: 6 11.380 2.305 0.341 0.828 1.000 1.000 CB 1.241 6 residues pruned to eliminate duplicates Z: 9 7.468 1.985 0.154 0.440 0.875 0.375 CB 1.403 10 residues pruned to eliminate duplicates Z: 7 4.902 1.538 0.519 0.422 0.833 0.500 N 1.115 Z: 6 3.984 1.339 0.759 0.537 0.800 0.400 CB 0.912 6 1.290 1.775 -0.457 0.236 1.000 0.600 N 0.813 ? Z: 7 7.289 1.690 0.514 0.703 0.833 0.667 O 1.160 Z: 12 9.405 1.924 0.442 0.434 0.727 0.364 CB 1.505 Z: 6 2.568 1.288 0.373 0.476 0.800 0.400 CB 0.832 Z: 9 3.618 1.684 0.303 0.417 0.750 0.750 CB 0.848 9 residues pruned to eliminate duplicates Z: 7 5.797 1.874 0.545 0.574 1.000 0.833 CB 0.761 7 residues pruned to eliminate duplicates Z: 16 6.369 1.823 0.106 0.418 0.733 0.467 CB 1.212 12 residues pruned to eliminate duplicates 7 1.267 1.564 0.461 0.242 0.333 0.167 CB 0.916 ? Using tripeptides from previous cycle as seeds Z: 13 6.203 1.725 0.054 0.310 0.917 0.417 CB 1.326 Z: 12 16.434 2.051 0.730 0.777 0.909 0.545 CB 1.203 12 residues pruned to eliminate duplicates Z: 11 17.187 2.269 0.546 0.690 0.900 0.500 CB 1.448 11 residues pruned to eliminate duplicates Z: 11 15.946 2.231 0.587 0.712 0.900 0.800 CB 1.305 11 residues pruned to eliminate duplicates Z: 7 21.646 2.442 0.629 0.850 0.833 0.833 O 1.975 7 residues pruned to eliminate duplicates Z: 10 16.785 2.363 0.824 0.641 0.667 0.667 N 1.707 10 residues pruned to eliminate duplicates Z: 11 21.204 2.290 0.737 0.784 1.000 0.800 CB 1.313 11 residues pruned to eliminate duplicates Z: 12 18.626 1.988 0.735 0.802 0.818 0.727 CB 1.529 12 residues pruned to eliminate duplicates Z: 11 23.448 2.263 0.782 0.821 1.000 0.900 CB 1.391 11 residues pruned to eliminate duplicates Z: 10 22.732 2.281 0.513 0.859 1.000 0.889 CB 1.615 10 residues pruned to eliminate duplicates Z: 7 4.469 1.485 0.169 0.463 1.000 0.667 N 1.091 Z: 6 2.999 1.473 -0.101 0.805 1.000 0.800 O 0.777 6 residues pruned to eliminate duplicates Z: 7 4.174 1.554 0.172 0.479 0.833 0.500 N 1.148 5 residues pruned to eliminate duplicates Z: 8 2.192 1.420 0.405 0.446 0.714 0.286 O 0.615 6 residues pruned to eliminate duplicates Z: 7 4.211 1.467 0.243 0.712 0.833 0.667 O 0.934 7 residues pruned to eliminate duplicates Z: 7 5.304 1.540 0.457 0.510 0.833 0.500 CB 1.146 6 residues pruned to eliminate duplicates Z: 8 3.447 1.433 0.759 0.466 0.571 0.429 CB 0.937 8 residues pruned to eliminate duplicates Z: 8 12.553 2.041 0.950 0.499 0.714 0.429 N 1.671 Z: 9 13.599 1.760 0.637 0.769 1.000 0.500 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 15.000 1.946 0.761 0.696 0.857 0.429 N 1.614 9 residues pruned to eliminate duplicates Z: 9 13.953 1.741 0.740 0.769 1.000 0.500 CB 1.283 9 residues pruned to eliminate duplicates Z: 6 3.893 2.189 0.860 0.587 0.400 0.000 N 0.983 6 residues pruned to eliminate duplicates Z: 6 5.513 1.416 0.508 0.597 1.000 0.000 CB 1.052 Z: 7 7.401 1.930 0.363 0.633 0.667 0.500 O 1.519 Z: 7 9.839 1.828 0.537 0.674 1.000 0.333 O 1.217 7 residues pruned to eliminate duplicates Z: 6 6.432 1.826 0.458 0.816 0.800 0.600 CB 1.026 5 residues pruned to eliminate duplicates Z: 6 10.797 2.132 0.793 0.661 0.600 0.400 O 1.814 6 residues pruned to eliminate duplicates Z: 6 6.985 1.871 0.592 0.750 0.800 0.600 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 9.336 2.016 0.816 0.725 0.600 0.400 O 1.552 6 residues pruned to eliminate duplicates Z: 12 9.032 2.218 0.314 0.342 0.909 0.455 CB 1.222 Z: 13 7.526 1.959 0.602 0.559 0.583 0.250 CB 1.121 14 residues pruned to eliminate duplicates Z: 11 21.046 2.396 0.818 0.654 0.900 0.600 CB 1.470 10 residues pruned to eliminate duplicates Z: 9 11.384 2.259 0.639 0.645 0.750 0.375 CB 1.266 9 residues pruned to eliminate duplicates Z: 9 10.006 2.390 0.647 0.430 0.625 0.375 CB 1.546 9 residues pruned to eliminate duplicates Z: 13 7.460 2.139 0.403 0.379 0.583 0.250 CB 1.400 13 residues pruned to eliminate duplicates Z: 8 11.947 2.410 0.782 0.535 0.571 0.286 N 1.777 8 residues pruned to eliminate duplicates Z: 10 12.597 2.371 0.784 0.565 0.778 0.444 CB 1.199 10 residues pruned to eliminate duplicates Z: 12 13.340 2.178 0.320 0.658 0.909 0.545 CB 1.329 12 residues pruned to eliminate duplicates Z: 13 15.101 2.206 0.628 0.714 0.833 0.583 CB 1.200 10 residues pruned to eliminate duplicates Z: 6 6.476 2.015 0.122 0.702 0.800 0.400 CB 1.332 7 residues pruned to eliminate duplicates Z: 9 11.335 2.052 0.096 0.814 1.000 0.625 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 14.815 1.957 0.563 0.846 1.000 0.571 CB 1.359 15 residues pruned to eliminate duplicates Z: 10 9.173 1.774 0.383 0.772 0.889 0.667 CB 1.103 10 residues pruned to eliminate duplicates Z: 8 9.724 1.844 0.747 0.518 0.857 0.714 CB 1.308 8 residues pruned to eliminate duplicates Z: 11 8.726 1.802 0.391 0.746 0.900 0.700 CB 0.982 10 residues pruned to eliminate duplicates Z: 9 14.847 2.079 0.620 0.883 0.875 0.750 CB 1.288 10 residues pruned to eliminate duplicates Z: 9 17.174 2.021 0.653 0.878 1.000 0.875 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 11.046 1.878 0.681 0.888 0.875 0.875 CB 1.019 8 residues pruned to eliminate duplicates Z: 7 8.945 1.868 0.800 0.671 0.667 0.333 N 1.391 7 residues pruned to eliminate duplicates Z: 12 16.799 1.999 0.713 0.747 0.818 0.636 CB 1.450 12 residues pruned to eliminate duplicates Z: 13 17.251 1.976 0.524 0.784 0.833 0.667 CB 1.546 12 residues pruned to eliminate duplicates Z: 8 11.226 1.965 0.598 0.717 0.857 0.429 CB 1.295 8 residues pruned to eliminate duplicates Z: 9 13.099 2.192 0.743 0.784 0.750 0.625 CB 1.258 9 residues pruned to eliminate duplicates Z: 8 4.397 2.123 0.386 0.294 0.571 0.286 CB 1.245 8 residues pruned to eliminate duplicates Z: 9 5.477 2.024 0.199 0.307 0.750 0.250 CB 1.319 9 residues pruned to eliminate duplicates Z: 7 6.712 2.405 0.298 0.556 0.667 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 12 11.531 1.881 0.576 0.544 0.818 0.545 O 1.374 12 residues pruned to eliminate duplicates Z: 14 11.190 1.819 0.672 0.444 0.769 0.462 CB 1.406 13 residues pruned to eliminate duplicates Z: 9 18.899 2.029 0.511 0.842 1.000 0.750 N 1.624 9 residues pruned to eliminate duplicates Z: 12 6.856 1.987 0.444 0.396 0.636 0.364 CB 1.264 12 residues pruned to eliminate duplicates Z: 6 4.147 1.677 0.467 0.488 0.800 0.400 N 0.953 6 residues pruned to eliminate duplicates Z: 14 13.905 1.825 0.346 0.844 0.923 0.923 CB 1.266 22 residues pruned to eliminate duplicates Z: 12 8.688 1.850 0.101 0.865 0.909 0.636 CB 1.037 12 residues pruned to eliminate duplicates Z: 12 7.207 1.831 0.224 0.452 0.909 0.818 CB 1.120 10 residues pruned to eliminate duplicates Z: 11 13.010 1.951 0.070 0.860 1.000 0.800 CB 1.450 12 residues pruned to eliminate duplicates Z: 10 13.996 2.272 -0.106 0.877 1.000 0.889 CB 1.668 11 residues pruned to eliminate duplicates Z: 18 15.176 1.731 0.450 0.822 1.000 0.824 CB 1.109 14 residues pruned to eliminate duplicates Z: 11 20.020 2.090 0.567 0.903 1.000 0.800 CB 1.378 11 residues pruned to eliminate duplicates Z: 11 11.238 2.011 0.217 0.826 0.900 0.800 CB 1.216 11 residues pruned to eliminate duplicates Z: 15 9.115 1.868 0.355 0.490 0.714 0.429 N 1.362 15 residues pruned to eliminate duplicates Z: 11 4.534 1.912 0.454 0.294 0.500 0.400 CB 1.300 11 residues pruned to eliminate duplicates Z: 15 15.005 1.930 0.278 0.690 0.929 0.571 CB 1.472 15 residues pruned to eliminate duplicates Z: 13 13.161 2.071 0.176 0.753 0.917 0.500 CB 1.358 13 residues pruned to eliminate duplicates Z: 12 8.001 1.693 0.532 0.556 0.909 0.636 CB 0.969 12 residues pruned to eliminate duplicates Z: 9 4.107 1.553 0.161 0.550 0.750 0.125 O 1.023 9 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 11 D: 12 E: 8 F: 6 G: 8 H: 12 I: 10 J: 14 K: 15 CC for partial structure against native data = 9.89 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.584, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.678, Connect. = 0.615 for dens.mod. cycle 2 = 0.300, Contrast = 0.700, Connect. = 0.651 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.662 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.669 for dens.mod. cycle 5 = 0.300, Contrast = 0.678, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.677 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.680 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.683 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1543 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 320 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 19.656 2.302 0.278 0.886 1.000 1.000 O 1.705 B: 6 7.490 1.960 0.254 0.726 1.000 0.800 CB 1.111 C: 11 9.926 1.897 0.080 0.739 0.800 0.500 CB 1.547 D: 8 9.056 2.000 0.388 0.827 1.000 0.714 CB 0.930 6 1.049 1.791 0.032 0.401 0.600 0.400 CB 0.469 ? E: 9 14.738 2.051 0.759 0.846 0.875 0.875 CB 1.227 F: 8 17.391 2.054 0.671 0.790 0.857 0.714 CA 1.732 7 residues pruned to eliminate duplicates G: 8 8.726 2.031 0.188 0.869 1.000 1.000 CB 0.998 H: 12 9.376 1.864 0.373 0.767 1.000 0.909 CB 0.872 I: 12 15.625 2.050 0.668 0.781 0.818 0.727 CB 1.315 9 residues pruned to eliminate duplicates J: 6 3.422 1.418 0.555 0.747 0.800 0.400 CB 0.695 K: 8 14.769 1.988 0.520 0.737 1.000 0.714 CB 1.494 L: 11 6.161 1.854 -0.150 0.775 0.900 0.800 O 1.077 M: 6 7.370 1.805 0.139 0.722 1.000 0.600 O 1.312 N: 14 11.051 1.853 0.912 0.384 0.846 0.231 CB 1.157 O: 9 7.767 1.861 0.197 0.846 1.000 1.000 CB 0.916 9 residues pruned to eliminate duplicates P: 7 3.455 1.562 0.379 0.260 0.667 0.500 CB 1.291 Q: 6 4.552 2.045 -0.056 0.608 0.600 0.400 CB 1.587 R: 10 9.554 1.957 0.521 0.517 0.778 0.667 CB 1.353 9 residues pruned to eliminate duplicates S: 7 14.271 2.061 0.808 0.838 0.833 0.833 CB 1.402 14 residues pruned to eliminate duplicates T: 12 10.121 1.829 0.078 0.869 1.000 0.727 CB 1.131 U: 9 17.639 2.039 0.570 0.819 1.000 0.875 N 1.477 18 residues pruned to eliminate duplicates V: 8 6.962 1.933 0.007 0.816 0.857 0.714 CB 1.198 8 residues pruned to eliminate duplicates W: 7 5.012 2.003 -0.372 0.795 1.000 0.667 CB 1.256 7 residues pruned to eliminate duplicates X: 6 4.769 1.602 0.118 0.733 0.800 0.600 CB 1.207 Y: 7 5.836 1.838 0.011 0.639 0.833 0.667 N 1.351 Z: 12 4.828 1.647 0.164 0.645 0.818 0.545 CB 0.810 6 residues pruned to eliminate duplicates Z: 6 4.262 1.481 0.752 0.338 0.800 0.600 O 1.095 Z: 11 14.474 1.878 0.837 0.831 0.800 0.800 CB 1.246 9 residues pruned to eliminate duplicates Z: 8 2.001 1.477 0.500 0.325 0.571 0.286 CB 0.724 Z: 6 5.259 2.114 0.038 0.763 1.000 1.000 CB 0.848 6 residues pruned to eliminate duplicates Z: 7 8.318 2.045 0.694 0.652 0.833 0.500 CB 1.021 Z: 6 2.889 1.331 0.885 0.464 0.800 0.800 CB 0.668 Z: 7 7.759 1.773 0.650 0.749 0.833 0.667 CB 1.040 Z: 6 2.491 1.712 0.192 0.388 0.800 0.600 CB 0.768 Z: 15 12.514 1.602 0.544 0.737 0.857 0.643 N 1.275 Z: 9 7.773 2.139 1.099 0.288 0.500 0.500 CB 1.555 9 residues pruned to eliminate duplicates Z: 9 6.777 1.938 0.159 0.319 0.875 0.750 N 1.489 Z: 7 4.593 1.807 0.386 0.298 0.667 0.500 N 1.408 Z: 9 3.345 1.686 0.485 0.412 0.750 0.250 CB 0.690 9 residues pruned to eliminate duplicates Z: 6 2.088 1.504 -0.111 0.833 0.800 0.800 CB 0.654 Z: 8 3.394 1.667 0.346 0.303 0.857 0.429 CB 0.830 Z: 8 4.730 1.891 -0.071 0.449 0.714 0.571 CB 1.502 Z: 6 9.179 2.259 0.212 0.778 0.800 0.600 CB 1.466 Z: 9 2.648 1.433 0.138 0.472 0.625 0.375 N 0.944 Z: 12 4.610 1.763 0.419 0.255 0.636 0.273 N 1.156 Z: 6 3.244 1.745 0.066 0.684 1.000 0.400 CB 0.659 Z: 6 4.606 1.620 0.966 0.306 0.800 0.600 N 1.003 Z: 8 5.458 1.953 0.934 0.262 0.571 0.429 N 1.255 8 residues pruned to eliminate duplicates Z: 9 5.547 1.814 0.839 0.244 0.625 0.375 CB 1.264 Z: 7 8.324 2.009 0.868 0.669 1.000 0.833 CB 0.775 7 residues pruned to eliminate duplicates Z: 8 2.384 1.326 0.365 0.433 0.571 0.429 CB 0.934 Z: 8 4.610 1.740 0.290 0.306 0.857 0.286 CB 1.124 Z: 8 2.741 1.709 0.112 0.271 0.714 0.571 CB 0.990 Z: 6 3.495 1.308 0.474 0.576 0.800 0.400 O 0.942 Z: 9 4.111 1.824 0.117 0.496 0.875 0.500 CB 0.819 9 residues pruned to eliminate duplicates Z: 8 11.220 1.970 1.227 0.581 0.857 0.714 O 1.043 Z: 7 3.825 1.543 0.429 0.403 1.000 0.333 CB 0.785 Z: 9 3.319 1.855 0.098 0.287 0.625 0.375 N 1.171 Z: 8 3.786 1.486 0.774 0.246 0.857 0.571 CB 0.849 Z: 12 7.599 1.780 0.368 0.305 0.909 0.273 CB 1.285 Z: 9 3.418 1.519 0.500 0.213 0.875 0.375 CB 0.850 Z: 6 2.846 1.154 0.475 0.297 1.000 0.800 N 0.937 Z: 11 5.111 1.732 -0.006 0.565 0.700 0.400 O 1.259 11 residues pruned to eliminate duplicates Z: 8 5.974 1.730 0.840 0.282 0.857 0.429 CB 1.058 Z: 9 9.245 1.836 0.681 0.527 0.750 0.500 CB 1.375 10 residues pruned to eliminate duplicates Z: 6 3.326 1.532 0.538 0.435 0.800 0.400 O 0.844 Z: 7 3.448 1.897 0.823 0.105 0.667 0.500 CB 1.009 Using tripeptides from previous cycle as seeds Z: 6 2.929 1.482 0.331 0.426 0.800 0.800 CB 0.896 Z: 11 19.309 2.197 0.586 0.790 0.900 0.600 CB 1.509 11 residues pruned to eliminate duplicates Z: 10 22.663 2.354 0.830 0.770 0.889 0.444 CB 1.553 10 residues pruned to eliminate duplicates Z: 12 21.249 2.241 0.618 0.835 0.909 0.727 CB 1.455 12 residues pruned to eliminate duplicates Z: 11 18.848 2.284 0.902 0.649 0.800 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 8 7.779 2.252 0.587 0.304 0.714 0.429 CB 1.432 8 residues pruned to eliminate duplicates Z: 6 8.303 2.212 0.584 0.530 0.800 0.200 CB 1.285 6 residues pruned to eliminate duplicates Z: 9 16.013 2.322 0.762 0.611 0.875 0.625 CB 1.424 9 residues pruned to eliminate duplicates Z: 11 12.126 2.066 0.938 0.467 0.800 0.600 CB 1.238 11 residues pruned to eliminate duplicates Z: 9 11.217 2.113 1.165 0.459 0.750 0.125 CB 1.205 9 residues pruned to eliminate duplicates 6 1.536 1.285 0.502 0.100 0.800 0.400 CB 0.742 ? Z: 6 4.863 1.605 0.027 0.516 1.000 0.200 O 1.299 Z: 8 4.872 1.262 0.534 0.562 0.857 0.143 N 1.044 7 residues pruned to eliminate duplicates Z: 7 14.991 1.978 1.104 0.697 0.833 0.333 N 1.474 7 residues pruned to eliminate duplicates Z: 7 13.282 1.935 0.900 0.738 0.833 0.500 CB 1.429 7 residues pruned to eliminate duplicates Z: 9 16.157 1.807 0.736 0.845 0.875 0.750 N 1.547 9 residues pruned to eliminate duplicates Z: 8 6.437 1.732 0.302 0.675 0.714 0.286 N 1.287 7 residues pruned to eliminate duplicates Z: 10 12.344 1.804 0.505 0.753 0.889 0.556 CB 1.361 7 residues pruned to eliminate duplicates Z: 9 14.737 1.945 0.450 0.766 0.875 0.750 CB 1.668 9 residues pruned to eliminate duplicates Z: 6 10.102 2.185 0.692 0.727 0.600 0.400 CB 1.660 6 residues pruned to eliminate duplicates Z: 10 7.649 1.943 0.364 0.520 0.667 0.333 CB 1.415 10 residues pruned to eliminate duplicates Z: 8 8.005 2.041 0.724 0.585 0.571 0.429 CB 1.387 8 residues pruned to eliminate duplicates Z: 10 11.202 1.916 0.476 0.626 0.889 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 10 14.703 2.274 0.610 0.679 0.778 0.444 CB 1.460 Z: 11 9.848 2.042 0.704 0.728 0.800 0.600 CB 0.911 11 residues pruned to eliminate duplicates Z: 14 14.350 1.961 0.404 0.769 0.846 0.692 CB 1.346 11 residues pruned to eliminate duplicates Z: 11 11.538 2.174 0.727 0.552 0.800 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 8 11.635 2.083 0.438 0.610 0.857 0.286 N 1.543 8 residues pruned to eliminate duplicates Z: 10 6.692 1.868 0.743 0.606 0.444 0.333 CB 1.393 10 residues pruned to eliminate duplicates Z: 9 9.115 1.940 0.679 0.462 0.875 0.250 N 1.176 9 residues pruned to eliminate duplicates Z: 11 12.729 2.022 0.583 0.587 1.000 0.600 CB 1.157 Z: 9 6.155 1.796 0.723 0.562 0.875 0.375 CB 0.757 9 residues pruned to eliminate duplicates Z: 11 10.419 1.947 0.526 0.743 0.900 0.800 CB 0.991 Z: 8 10.757 2.113 0.383 0.802 1.000 0.857 CB 1.068 8 residues pruned to eliminate duplicates Z: 13 10.470 1.863 0.365 0.739 0.917 0.750 CB 1.047 11 residues pruned to eliminate duplicates Z: 9 10.071 1.935 0.449 0.881 1.000 0.875 CB 0.920 9 residues pruned to eliminate duplicates Z: 6 7.017 2.209 0.086 0.635 0.800 0.600 CB 1.440 Z: 11 12.495 1.881 0.510 0.782 0.900 0.700 CB 1.205 17 residues pruned to eliminate duplicates Z: 8 9.727 2.134 0.413 0.810 0.857 0.714 CB 1.086 8 residues pruned to eliminate duplicates Z: 9 8.836 1.719 0.492 0.732 0.875 0.625 N 1.130 9 residues pruned to eliminate duplicates Z: 8 5.519 1.800 0.358 0.478 0.714 0.143 N 1.221 7 residues pruned to eliminate duplicates Z: 8 14.487 1.947 0.752 0.776 0.857 0.571 CB 1.468 8 residues pruned to eliminate duplicates Z: 8 14.537 1.899 0.662 0.620 1.000 0.429 CB 1.555 8 residues pruned to eliminate duplicates Z: 12 6.648 1.765 0.853 0.471 0.636 0.364 N 0.992 9 residues pruned to eliminate duplicates Z: 8 16.879 2.090 0.656 0.897 1.000 0.714 O 1.320 14 residues pruned to eliminate duplicates Z: 10 16.864 2.093 0.593 0.801 0.889 0.889 CB 1.458 8 residues pruned to eliminate duplicates Z: 9 15.008 2.033 0.346 0.890 1.000 0.625 O 1.395 9 residues pruned to eliminate duplicates Z: 12 10.275 1.897 0.542 0.519 0.727 0.545 O 1.429 12 residues pruned to eliminate duplicates Z: 10 14.068 1.976 0.623 0.557 0.889 0.333 N 1.555 Z: 12 15.580 2.000 0.603 0.793 0.909 0.818 CB 1.246 22 residues pruned to eliminate duplicates Z: 10 11.626 2.072 0.502 0.584 0.778 0.444 N 1.477 10 residues pruned to eliminate duplicates Z: 12 10.596 1.937 0.401 0.467 0.818 0.455 CB 1.488 12 residues pruned to eliminate duplicates Z: 9 6.332 1.853 0.540 0.389 0.625 0.500 O 1.411 7 residues pruned to eliminate duplicates Z: 7 9.780 1.985 0.336 0.770 0.833 0.500 O 1.423 7 residues pruned to eliminate duplicates Z: 17 11.675 1.765 0.303 0.588 0.812 0.375 N 1.435 23 residues pruned to eliminate duplicates Z: 14 11.916 1.730 0.304 0.808 0.923 0.769 O 1.213 14 residues pruned to eliminate duplicates Z: 7 2.894 1.651 -0.041 0.600 0.833 0.333 N 0.813 7 residues pruned to eliminate duplicates Z: 13 7.282 1.875 0.668 0.535 0.500 0.333 N 1.299 13 residues pruned to eliminate duplicates Z: 6 4.381 2.006 0.210 0.390 0.800 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 9 9.370 1.823 0.909 0.795 0.750 0.625 CB 0.980 9 residues pruned to eliminate duplicates Z: 14 11.583 1.752 1.005 0.686 0.615 0.385 CB 1.252 14 residues pruned to eliminate duplicates Z: 15 11.881 1.789 0.772 0.605 0.643 0.357 CB 1.411 15 residues pruned to eliminate duplicates Z: 9 7.174 1.720 0.496 0.267 1.000 0.500 N 1.285 9 residues pruned to eliminate duplicates Z: 6 3.092 1.669 0.447 0.361 0.600 0.400 O 1.108 Z: 16 14.269 1.703 0.449 0.759 0.933 0.600 CB 1.271 23 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 6 E: 6 F: 11 G: 7 H: 10 I: 13 J: 13 K: 19 L: 19 CC for partial structure against native data = 11.45 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.585, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.686, Connect. = 0.616 for dens.mod. cycle 2 = 0.300, Contrast = 0.710, Connect. = 0.653 for dens.mod. cycle 3 = 0.300, Contrast = 0.700, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.692, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.687, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.679 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.671, Connect. = 0.684 for dens.mod. cycle 9 = 0.300, Contrast = 0.667, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1607 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 309 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.913 1.931 0.328 0.793 0.818 0.545 CB 1.212 B: 9 13.178 1.999 0.673 0.843 0.750 0.750 CB 1.383 C: 11 25.533 2.211 0.854 0.902 1.000 1.000 CB 1.405 D: 12 19.142 2.180 0.482 0.824 0.818 0.636 CB 1.648 11 residues pruned to eliminate duplicates E: 7 10.560 1.827 0.528 0.802 1.000 0.833 N 1.186 F: 7 5.331 1.933 0.483 0.255 1.000 0.333 CB 1.006 G: 7 9.524 2.034 0.305 0.563 0.833 0.500 O 1.653 H: 11 6.323 1.840 0.193 0.700 0.800 0.500 CB 0.949 I: 11 23.662 2.221 0.369 0.880 1.000 0.900 N 1.783 12 residues pruned to eliminate duplicates J: 8 8.261 1.924 0.405 0.841 1.000 0.857 CB 0.862 7 residues pruned to eliminate duplicates K: 6 4.747 1.778 0.612 0.349 0.800 0.400 CB 1.090 L: 7 4.876 1.975 0.297 0.248 0.667 0.500 CB 1.558 M: 8 8.291 1.991 0.375 0.874 0.857 0.571 CB 0.972 N: 9 5.380 1.800 0.221 0.376 0.875 0.375 CB 1.130 O: 13 11.006 1.733 0.391 0.743 1.000 0.583 CB 1.061 P: 8 5.370 2.037 0.153 0.793 0.857 0.714 CB 0.780 8 residues pruned to eliminate duplicates Q: 6 5.120 1.872 0.817 0.423 0.800 0.800 CB 0.911 R: 7 4.646 1.541 0.099 0.481 1.000 0.333 O 1.142 S: 7 4.555 2.077 0.629 0.245 0.667 0.667 CB 1.106 T: 7 6.939 2.120 0.207 0.707 1.000 0.500 CB 0.918 U: 10 3.627 1.638 0.081 0.240 0.778 0.444 N 1.187 V: 9 8.197 1.696 0.803 0.543 0.750 0.625 N 1.212 W: 8 11.940 1.703 0.860 0.721 0.857 0.571 O 1.361 X: 8 3.934 2.024 0.038 0.474 0.714 0.429 N 1.017 Y: 7 4.459 1.791 0.579 0.567 0.833 0.500 CB 0.724 Z: 6 6.770 1.747 0.291 0.461 1.000 0.600 N 1.397 Z: 6 3.767 2.077 0.492 0.120 0.600 0.400 CB 1.461 6 residues pruned to eliminate duplicates Z: 7 3.073 1.612 0.576 0.246 0.667 0.500 CB 0.994 Z: 11 5.734 1.884 0.441 0.550 0.600 0.400 CB 1.061 7 residues pruned to eliminate duplicates Z: 9 11.670 1.683 0.590 0.839 1.000 0.750 N 1.151 8 residues pruned to eliminate duplicates Z: 8 9.473 1.916 0.720 0.618 0.714 0.571 CB 1.361 9 residues pruned to eliminate duplicates Z: 6 3.330 1.887 0.159 0.281 0.600 0.400 N 1.454 Z: 9 11.136 1.835 0.723 0.914 1.000 1.000 CB 0.881 6 residues pruned to eliminate duplicates Z: 7 2.776 1.720 0.354 0.321 0.500 0.333 O 1.185 Z: 8 10.225 1.859 0.611 0.837 0.714 0.714 CB 1.351 Z: 7 3.843 1.817 0.119 0.301 0.833 0.500 O 1.156 Z: 8 2.686 1.528 0.022 0.371 1.000 0.714 CB 0.747 Z: 6 4.593 1.713 0.514 0.258 0.800 0.400 N 1.306 Z: 9 7.997 2.164 0.225 0.805 0.875 0.875 CB 0.934 6 residues pruned to eliminate duplicates Z: 7 4.669 1.598 0.289 0.497 0.833 0.667 CB 1.114 Z: 7 2.484 1.206 0.385 0.553 1.000 0.833 N 0.577 Z: 7 2.451 1.420 0.291 0.246 0.667 0.667 CB 1.098 Z: 13 11.730 1.987 0.695 0.825 0.833 0.750 CB 0.910 17 residues pruned to eliminate duplicates Z: 8 2.964 1.288 0.668 0.304 0.714 0.286 O 0.908 5 residues pruned to eliminate duplicates Z: 7 7.056 1.902 0.882 0.435 0.667 0.333 CB 1.291 7 residues pruned to eliminate duplicates Z: 6 2.436 1.152 0.179 0.485 1.000 0.800 CB 0.815 Z: 6 8.189 1.529 0.602 0.829 1.000 0.600 CB 1.125 Z: 10 4.448 1.797 0.507 0.276 0.889 0.333 CB 0.794 Z: 6 2.272 1.434 0.063 0.305 0.800 0.600 CB 1.035 Z: 9 5.537 1.769 0.412 0.330 0.750 0.500 N 1.259 Z: 8 3.542 1.406 0.237 0.315 0.857 0.571 CB 1.101 Z: 12 8.006 1.740 0.354 0.552 1.000 0.545 CB 0.974 Z: 10 4.357 1.352 0.220 0.450 0.889 0.556 CB 1.043 Z: 13 6.523 1.814 0.334 0.549 0.667 0.167 N 1.113 20 residues pruned to eliminate duplicates Z: 6 2.979 1.537 0.437 0.344 0.600 0.400 CB 1.191 Z: 9 6.328 1.802 0.237 0.524 0.750 0.500 O 1.306 Z: 10 6.622 1.683 0.695 0.617 0.556 0.444 CB 1.247 10 residues pruned to eliminate duplicates Z: 11 4.269 1.733 0.385 0.230 0.700 0.400 CB 1.101 7 residues pruned to eliminate duplicates Z: 9 4.438 1.899 0.438 0.230 0.750 0.375 N 1.050 Using tripeptides from previous cycle as seeds Z: 8 4.957 1.429 0.342 0.474 0.857 0.429 O 1.170 Z: 6 4.819 1.510 0.282 0.690 1.000 1.000 CB 0.936 Z: 25 21.179 1.935 0.444 0.781 0.958 0.708 CB 1.261 20 residues pruned to eliminate duplicates Z: 12 28.568 2.087 0.978 0.879 1.000 0.818 O 1.514 12 residues pruned to eliminate duplicates Z: 13 17.371 2.095 0.393 0.721 0.917 0.500 N 1.535 11 residues pruned to eliminate duplicates Z: 10 18.206 2.287 0.387 0.857 0.889 0.778 O 1.585 10 residues pruned to eliminate duplicates Z: 10 13.026 2.362 0.215 0.639 0.778 0.667 CB 1.708 12 residues pruned to eliminate duplicates Z: 12 22.428 2.176 0.652 0.854 0.818 0.727 CB 1.699 12 residues pruned to eliminate duplicates Z: 9 16.871 2.191 0.824 0.606 0.875 0.625 CB 1.542 9 residues pruned to eliminate duplicates Z: 8 11.087 2.163 0.426 0.648 0.857 0.571 CB 1.380 8 residues pruned to eliminate duplicates Z: 12 24.611 2.228 0.724 0.751 0.909 0.727 CB 1.699 12 residues pruned to eliminate duplicates Z: 8 6.320 1.498 0.418 0.696 0.857 0.571 O 1.097 Z: 6 6.095 1.575 0.614 0.714 1.000 0.400 CB 0.883 7 residues pruned to eliminate duplicates Z: 7 5.442 1.617 -0.023 0.609 1.000 0.667 CB 1.267 Z: 10 15.755 1.891 0.611 0.760 0.889 0.333 CB 1.539 8 residues pruned to eliminate duplicates Z: 8 15.042 1.998 0.586 0.819 0.857 0.571 O 1.586 17 residues pruned to eliminate duplicates Z: 9 11.735 1.925 0.397 0.754 0.875 0.250 CB 1.406 9 residues pruned to eliminate duplicates Z: 10 7.041 1.778 0.431 0.474 0.778 0.444 CB 1.218 8 residues pruned to eliminate duplicates Z: 8 7.459 1.963 0.172 0.628 0.714 0.429 O 1.521 8 residues pruned to eliminate duplicates Z: 9 9.818 1.958 0.577 0.517 0.750 0.500 N 1.474 9 residues pruned to eliminate duplicates Z: 8 11.669 2.088 0.583 0.656 0.714 0.571 CB 1.616 9 residues pruned to eliminate duplicates Z: 7 7.472 1.932 0.365 0.578 1.000 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 6 2.710 2.166 -0.003 0.288 0.600 0.600 N 1.188 6 residues pruned to eliminate duplicates Z: 9 8.379 2.313 0.292 0.557 0.750 0.375 CB 1.251 21 residues pruned to eliminate duplicates Z: 10 11.934 2.043 0.581 0.721 0.778 0.444 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 13.354 2.173 0.512 0.748 0.889 0.556 CB 1.221 11 residues pruned to eliminate duplicates Z: 14 16.014 1.979 0.428 0.870 0.846 0.538 CB 1.357 10 residues pruned to eliminate duplicates Z: 14 13.036 1.856 0.611 0.838 0.846 0.385 CB 1.068 14 residues pruned to eliminate duplicates Z: 11 10.457 1.997 0.456 0.607 0.800 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 8 5.436 1.870 0.352 0.618 0.571 0.143 CB 1.272 8 residues pruned to eliminate duplicates Z: 10 7.378 1.658 0.406 0.394 0.889 0.333 N 1.327 10 residues pruned to eliminate duplicates Z: 6 7.186 1.980 0.741 0.319 0.800 0.200 N 1.422 Z: 6 8.730 1.651 0.735 0.634 1.000 0.400 N 1.201 5 residues pruned to eliminate duplicates Z: 10 11.912 1.914 0.408 0.874 1.000 0.889 CB 1.072 13 residues pruned to eliminate duplicates Z: 11 11.573 1.866 0.362 0.830 1.000 0.800 CB 1.082 12 residues pruned to eliminate duplicates Z: 10 15.401 1.929 0.542 0.870 1.000 0.778 CB 1.260 11 residues pruned to eliminate duplicates Z: 11 11.454 1.860 0.489 0.905 1.000 0.900 CB 0.931 10 residues pruned to eliminate duplicates Z: 10 14.412 1.871 0.628 0.879 1.000 0.889 CB 1.144 10 residues pruned to eliminate duplicates Z: 7 16.965 2.037 0.574 0.854 1.000 0.667 CB 1.595 7 residues pruned to eliminate duplicates Z: 8 5.463 1.722 -0.010 0.592 0.857 0.714 CB 1.295 8 residues pruned to eliminate duplicates Z: 11 13.376 1.838 0.649 0.654 0.900 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 11 5.801 1.910 0.408 0.311 0.600 0.300 CB 1.401 Z: 10 6.925 2.001 0.410 0.733 0.778 0.778 CB 0.853 23 residues pruned to eliminate duplicates Z: 7 8.729 1.893 0.851 0.663 0.833 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 11 7.461 1.873 0.622 0.569 0.800 0.500 CB 0.908 20 residues pruned to eliminate duplicates Z: 12 13.920 2.093 0.583 0.762 0.818 0.727 CB 1.228 13 residues pruned to eliminate duplicates Z: 10 10.356 2.078 0.642 0.664 0.778 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 8 6.123 2.172 0.686 0.393 0.571 0.286 CB 1.238 8 residues pruned to eliminate duplicates Z: 8 8.535 2.200 0.654 0.604 0.714 0.143 CB 1.124 8 residues pruned to eliminate duplicates Z: 7 2.898 2.029 1.286 0.445 0.333 0.000 CB 0.810 Z: 12 8.571 1.879 0.932 0.742 0.818 0.455 CB 0.700 19 residues pruned to eliminate duplicates Z: 14 5.192 1.915 0.847 0.380 0.615 0.308 CB 0.752 9 residues pruned to eliminate duplicates Z: 6 2.401 1.683 0.099 0.285 1.000 0.400 CB 0.739 Z: 7 6.213 1.739 0.131 0.588 1.000 0.667 O 1.185 7 residues pruned to eliminate duplicates Z: 12 13.350 1.890 0.345 0.672 0.909 0.636 CB 1.485 25 residues pruned to eliminate duplicates Z: 9 3.558 1.829 -0.021 0.694 0.625 0.500 O 0.942 9 residues pruned to eliminate duplicates Z: 11 6.365 1.829 0.415 0.366 0.900 0.500 N 0.998 11 residues pruned to eliminate duplicates Z: 14 9.149 1.816 0.773 0.397 0.615 0.308 N 1.428 14 residues pruned to eliminate duplicates Z: 10 10.996 1.855 0.723 0.615 0.778 0.444 CB 1.322 10 residues pruned to eliminate duplicates Z: 13 11.787 1.790 0.577 0.809 0.750 0.750 CB 1.228 13 residues pruned to eliminate duplicates Z: 7 5.186 1.914 0.572 0.519 0.667 0.500 CB 1.036 7 residues pruned to eliminate duplicates Z: 8 10.170 1.936 0.254 0.653 1.000 0.714 N 1.373 8 residues pruned to eliminate duplicates Z: 14 7.148 1.845 0.164 0.496 0.846 0.462 N 1.095 11 residues pruned to eliminate duplicates Z: 12 10.939 1.753 0.139 0.728 1.000 0.727 CB 1.345 7 residues pruned to eliminate duplicates Z: 15 8.871 1.663 0.143 0.706 0.857 0.643 CB 1.207 15 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 30 E: 7 F: 10 G: 13 H: 12 I: 18 CC for partial structure against native data = 7.89 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.562, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.610 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.646 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.659 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.666, Connect. = 0.677 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.659, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1642 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 316 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.406 1.922 0.491 0.722 0.889 0.556 CB 1.543 B: 7 3.766 1.710 0.837 0.376 0.667 0.500 CB 0.838 C: 6 6.211 1.981 0.544 0.625 0.800 0.600 CB 1.009 D: 6 2.445 2.171 -0.247 0.617 0.800 0.600 CB 0.748 E: 7 6.838 1.957 0.023 0.844 0.833 0.833 CB 1.245 F: 13 12.318 1.875 0.314 0.806 0.917 0.583 CB 1.205 G: 9 16.758 2.150 0.294 0.897 1.000 0.875 N 1.524 8 residues pruned to eliminate duplicates H: 13 5.940 1.646 0.736 0.284 0.667 0.333 N 1.148 I: 8 4.753 2.133 -0.157 0.791 0.714 0.571 CB 1.084 J: 9 5.578 1.704 0.547 0.524 0.625 0.500 CB 1.169 K: 8 7.585 1.919 0.157 0.635 0.857 0.429 CB 1.327 7 residues pruned to eliminate duplicates L: 7 6.430 2.129 0.340 0.644 0.833 0.500 CB 0.965 M: 11 18.499 2.081 0.358 0.869 1.000 0.800 N 1.512 10 residues pruned to eliminate duplicates N: 10 6.409 1.776 0.439 0.569 0.667 0.556 CB 1.173 8 residues pruned to eliminate duplicates O: 6 4.757 1.460 0.375 0.788 0.800 0.800 N 1.028 P: 14 10.408 1.609 0.210 0.817 0.923 0.769 O 1.220 10 residues pruned to eliminate duplicates Q: 11 8.320 1.692 0.287 0.842 1.000 0.600 CB 0.900 R: 6 2.480 1.678 0.215 0.357 0.600 0.400 CB 1.059 6 1.627 1.604 -0.008 0.296 0.800 0.800 N 0.718 ? S: 9 14.394 2.254 0.393 0.790 0.875 0.750 CB 1.436 9 residues pruned to eliminate duplicates 6 1.944 1.315 0.417 0.292 0.800 0.600 N 0.737 ? T: 11 31.053 2.276 0.909 0.843 1.000 0.900 N 1.683 11 residues pruned to eliminate duplicates 6 1.886 1.498 0.005 0.305 0.600 0.400 CB 1.158 ? U: 6 4.916 1.783 0.516 0.503 0.600 0.600 CB 1.352 7 1.320 1.761 0.301 0.774 0.833 0.667 CB 0.222 ? V: 9 3.480 1.836 0.894 0.502 0.500 0.375 CB 0.706 W: 8 4.696 1.747 -0.106 0.680 0.714 0.286 CB 1.348 X: 7 3.507 1.504 0.286 0.429 0.833 0.667 CB 0.956 Y: 12 4.206 1.852 -0.069 0.253 0.727 0.273 O 1.342 8 residues pruned to eliminate duplicates Z: 8 2.189 1.658 0.470 0.203 0.429 0.429 O 1.128 Z: 8 8.928 1.740 0.594 0.690 0.857 0.429 CB 1.193 8 residues pruned to eliminate duplicates Z: 7 7.094 1.516 0.248 0.781 1.000 0.833 N 1.195 7 residues pruned to eliminate duplicates 6 1.761 1.208 0.225 0.400 0.600 0.400 O 0.986 ? 7 1.408 1.528 -0.025 0.247 0.500 0.167 CB 1.032 ? Z: 7 4.888 1.651 0.049 0.692 0.833 0.333 O 1.160 Z: 8 13.252 2.027 0.344 0.726 1.000 0.714 CB 1.498 6 residues pruned to eliminate duplicates Z: 8 7.350 1.830 1.100 0.235 0.714 0.429 O 1.376 Z: 6 2.158 1.573 -0.101 0.300 0.800 0.600 CB 1.066 Z: 7 5.058 1.655 0.627 0.369 0.833 0.500 N 1.059 Z: 6 5.127 1.533 0.669 0.731 0.800 0.800 CB 0.910 Z: 8 7.226 1.905 0.324 0.838 0.857 0.571 CB 0.944 18 residues pruned to eliminate duplicates Z: 6 2.214 1.185 0.296 0.295 0.800 0.400 CB 1.014 Z: 6 4.956 1.757 0.121 0.476 1.000 0.400 C 1.153 Z: 7 7.079 1.610 0.163 0.776 1.000 0.667 CB 1.209 7 residues pruned to eliminate duplicates Z: 10 6.032 1.715 0.121 0.481 0.778 0.667 N 1.371 Z: 12 4.717 1.494 0.392 0.339 0.727 0.636 O 1.122 Z: 9 20.712 2.357 0.495 0.910 1.000 0.875 CB 1.474 9 residues pruned to eliminate duplicates Z: 10 4.516 2.171 0.128 0.310 0.556 0.333 CB 1.367 10 residues pruned to eliminate duplicates 8 1.668 1.520 0.180 0.338 0.714 0.571 CB 0.587 ? Z: 6 6.022 1.447 0.402 0.834 1.000 1.000 O 0.995 Z: 6 3.208 1.571 0.324 0.825 1.000 0.600 N 0.520 6 residues pruned to eliminate duplicates Z: 6 4.408 1.524 0.615 0.346 0.800 0.800 CB 1.184 Z: 9 4.617 1.556 0.355 0.360 0.750 0.500 O 1.200 Z: 7 2.618 1.561 0.392 0.145 0.667 0.500 CB 1.144 Z: 6 2.055 1.296 0.321 0.247 0.800 0.400 O 0.898 Using tripeptides from previous cycle as seeds Z: 7 4.269 1.565 0.194 0.502 0.833 0.333 CB 1.117 Z: 8 4.541 1.433 0.255 0.433 0.857 0.286 CB 1.193 8 residues pruned to eliminate duplicates Z: 7 3.834 1.613 0.279 0.296 0.833 0.500 CB 1.143 Z: 8 3.217 1.258 0.419 0.715 1.000 0.571 CB 0.561 Z: 11 26.128 2.282 0.605 0.820 1.000 0.600 O 1.709 11 residues pruned to eliminate duplicates Z: 10 17.677 2.396 0.193 0.758 0.889 0.667 CB 1.844 10 residues pruned to eliminate duplicates Z: 7 14.723 2.439 0.350 0.800 1.000 0.833 CB 1.405 7 residues pruned to eliminate duplicates Z: 21 15.894 1.936 0.387 0.679 0.900 0.550 CB 1.248 21 residues pruned to eliminate duplicates Z: 11 21.422 2.210 0.626 0.791 0.900 0.600 N 1.623 11 residues pruned to eliminate duplicates Z: 12 14.536 2.088 0.388 0.672 0.727 0.636 CB 1.773 12 residues pruned to eliminate duplicates Z: 13 23.024 2.155 0.770 0.753 1.000 0.667 CB 1.390 13 residues pruned to eliminate duplicates Z: 18 17.688 1.983 0.416 0.772 0.941 0.588 CB 1.276 18 residues pruned to eliminate duplicates Z: 15 10.573 1.792 0.449 0.465 0.786 0.143 N 1.436 15 residues pruned to eliminate duplicates Z: 6 3.049 1.499 0.198 0.615 0.600 0.400 O 1.135 5 residues pruned to eliminate duplicates Z: 9 6.020 1.546 0.371 0.565 0.875 0.375 CB 1.077 11 residues pruned to eliminate duplicates Z: 7 4.300 1.671 0.326 0.678 0.667 0.667 CB 1.010 7 residues pruned to eliminate duplicates Z: 8 3.823 1.703 0.110 0.621 0.857 0.429 CB 0.795 8 residues pruned to eliminate duplicates Z: 21 9.020 1.756 0.428 0.488 0.850 0.350 N 0.958 19 residues pruned to eliminate duplicates Z: 12 7.936 1.754 0.221 0.795 1.000 0.727 CB 0.863 11 residues pruned to eliminate duplicates Z: 7 5.399 1.641 0.548 0.708 0.833 0.500 CB 0.862 7 residues pruned to eliminate duplicates Z: 15 8.476 1.840 0.316 0.492 0.786 0.429 CB 1.200 15 residues pruned to eliminate duplicates Z: 11 8.597 1.597 0.578 0.711 1.000 0.600 CB 0.891 11 residues pruned to eliminate duplicates Z: 9 6.671 1.839 0.343 0.385 0.875 0.625 CB 1.234 9 residues pruned to eliminate duplicates Z: 14 9.755 1.910 0.250 0.602 0.846 0.385 CB 1.215 12 residues pruned to eliminate duplicates Z: 10 7.398 1.903 0.039 0.677 0.778 0.222 N 1.363 10 residues pruned to eliminate duplicates Z: 14 6.748 1.841 0.040 0.408 0.846 0.231 N 1.271 8 residues pruned to eliminate duplicates Z: 6 2.045 1.347 0.572 0.386 0.600 0.200 N 0.812 6 residues pruned to eliminate duplicates 7 1.543 1.830 0.126 0.292 0.667 0.500 CB 0.579 ? Z: 7 3.278 1.379 0.543 0.382 0.833 0.333 N 0.856 5 residues pruned to eliminate duplicates Z: 7 2.965 1.467 0.135 0.663 0.667 0.333 O 0.938 7 residues pruned to eliminate duplicates Z: 7 11.789 2.297 0.354 0.563 0.833 0.167 CB 1.748 7 residues pruned to eliminate duplicates Z: 9 7.583 1.965 0.305 0.619 0.750 0.375 CB 1.246 28 residues pruned to eliminate duplicates Z: 9 12.241 1.990 0.589 0.721 0.750 0.250 CB 1.495 8 residues pruned to eliminate duplicates Z: 9 12.940 2.034 0.486 0.744 0.875 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 9 11.892 2.011 0.408 0.794 0.875 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 9 13.562 2.015 0.674 0.567 0.875 0.250 CB 1.523 9 residues pruned to eliminate duplicates Z: 8 9.029 2.111 0.002 0.785 0.857 0.714 O 1.464 8 residues pruned to eliminate duplicates Z: 10 14.768 2.347 0.469 0.695 0.778 0.222 N 1.536 14 residues pruned to eliminate duplicates Z: 9 17.471 2.258 0.947 0.761 0.750 0.125 CB 1.485 Z: 8 8.414 2.244 0.565 0.652 0.571 0.286 N 1.375 8 residues pruned to eliminate duplicates Z: 13 6.042 2.024 0.284 0.493 0.500 0.250 CB 1.352 10 residues pruned to eliminate duplicates Z: 13 16.661 2.180 0.472 0.829 0.917 0.583 CB 1.230 23 residues pruned to eliminate duplicates Z: 8 9.582 2.352 0.604 0.632 0.714 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 8.136 1.851 0.809 0.588 0.714 0.429 CB 1.181 8 residues pruned to eliminate duplicates Z: 10 11.176 1.921 0.322 0.700 1.000 0.444 CB 1.223 10 residues pruned to eliminate duplicates Z: 10 11.388 2.056 0.441 0.594 0.889 0.667 CB 1.317 10 residues pruned to eliminate duplicates Z: 14 10.177 2.123 0.488 0.533 0.692 0.385 CB 1.249 14 residues pruned to eliminate duplicates Z: 10 5.851 2.088 0.716 0.164 0.556 0.222 CB 1.476 10 residues pruned to eliminate duplicates Z: 8 8.798 1.874 0.260 0.785 1.000 0.714 CB 1.096 Z: 9 9.398 1.715 0.628 0.776 0.875 0.750 CB 1.065 8 residues pruned to eliminate duplicates Z: 9 9.171 1.705 0.279 0.843 1.000 0.875 CB 1.107 9 residues pruned to eliminate duplicates Z: 8 8.552 1.794 0.525 0.861 1.000 0.857 CB 0.868 7 residues pruned to eliminate duplicates Z: 6 8.021 1.732 0.334 0.855 1.000 0.800 CB 1.146 6 residues pruned to eliminate duplicates Z: 8 6.193 1.692 0.570 0.491 0.714 0.571 O 1.245 8 residues pruned to eliminate duplicates Z: 7 9.811 1.685 0.530 0.798 1.000 0.667 CB 1.196 7 residues pruned to eliminate duplicates Z: 6 10.198 1.801 0.580 0.847 1.000 0.600 N 1.190 6 residues pruned to eliminate duplicates Z: 9 10.354 1.824 0.607 0.833 0.875 0.750 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 11.551 1.587 0.664 0.808 1.000 0.750 N 1.183 7 residues pruned to eliminate duplicates Z: 6 5.279 1.754 0.594 0.790 1.000 0.800 CB 0.655 Z: 12 18.092 2.019 0.662 0.863 0.909 0.818 CB 1.312 6 residues pruned to eliminate duplicates Z: 6 5.192 2.159 0.212 0.664 0.800 0.600 O 0.953 6 residues pruned to eliminate duplicates Z: 10 6.568 2.086 0.616 0.516 0.667 0.333 CB 0.958 10 residues pruned to eliminate duplicates Z: 8 10.311 1.915 1.039 0.458 0.714 0.286 N 1.459 8 residues pruned to eliminate duplicates Z: 14 6.863 1.875 0.653 0.312 0.615 0.154 CB 1.229 6 1.686 1.923 0.497 0.416 0.200 0.000 CB 1.429 ? 115 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 8 E: 8 F: 9 G: 13 H: 12 I: 12 J: 33 CC for partial structure against native data = 11.33 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.581, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.609 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.645 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.655 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.661 for dens.mod. cycle 5 = 0.300, Contrast = 0.671, Connect. = 0.668 for dens.mod. cycle 6 = 0.300, Contrast = 0.667, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.663, Connect. = 0.677 for dens.mod. cycle 9 = 0.300, Contrast = 0.660, Connect. = 0.680 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.59 - 5.20 - 4.52 - 4.10 - 3.81 - 3.58 - 3.39 - 3.24 - 3.12 - 3.00 0.661 0.648 0.671 0.632 0.614 0.677 0.636 0.545 0.471 0.432 0.845 0.817 0.827 0.775 0.752 0.824 0.790 0.665 0.578 0.510 N 1972 1973 1995 1975 1918 1969 2065 1969 1876 1954 Estimated mean FOM = 0.600 Pseudo-free CC = 62.54 % Best trace (cycle 4 with CC 14.98%) was saved as ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 13.4 - FFTs and peak-searches 24.8 - Sphere of influence 1.1 - Rest of density modification 0.0 - Alpha-helix search 1861.5 - Tripeptide search 4907.6 - Chain tracing 0.0 - NCS analysis 34.0 - B-value refinement for trace 0.5 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:23:48 Total time: 6843.03 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 114.72 Used memory is bytes: 44136128