null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:47:59 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: ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.ins Phases from ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.phi Native data from ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.hkl Listing output to ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.lst Phases output to ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vjn-3.0-parrot-noncs/1vjn-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: P 1 Allowed origin shift code: 1 8201 Reflections read from file ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.phi 8201 Reflections read from file ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.hkl 8201 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.003383h^2 -0.000840k^2 -0.000893l^2 +0.002411kl +0.002452hl +0.000103hk 123 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 64 x 64 x 64 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.724 = 0.300, Contrast = 0.389, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.460, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.583, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.585, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 922 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 224 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.918 1.808 0.434 0.487 0.800 0.600 N 1.511 B: 6 7.113 1.727 0.438 0.609 0.800 0.600 N 1.444 6 residues pruned to eliminate duplicates C: 7 6.764 1.733 0.903 0.463 0.667 0.500 CB 1.304 7 residues pruned to eliminate duplicates D: 7 7.829 1.694 0.908 0.572 0.667 0.667 CB 1.385 6 residues pruned to eliminate duplicates E: 7 5.950 1.600 0.746 0.574 0.667 0.667 N 1.213 7 residues pruned to eliminate duplicates F: 6 2.077 1.515 0.133 0.353 0.600 0.400 CB 1.057 G: 7 7.155 1.606 0.832 0.482 0.833 0.500 O 1.213 H: 12 5.204 1.467 0.535 0.314 0.727 0.455 O 1.177 I: 6 7.405 1.458 0.656 0.649 1.000 0.600 CB 1.194 J: 6 4.176 1.610 0.321 0.399 0.800 0.600 O 1.220 K: 10 6.941 1.609 0.629 0.815 0.889 0.556 CB 0.755 L: 8 5.058 1.454 0.291 0.677 0.857 0.714 CB 1.009 M: 6 2.832 1.425 0.301 0.278 0.800 0.600 O 1.098 N: 8 9.803 1.654 0.918 0.829 1.000 0.714 CB 0.879 O: 8 3.187 1.482 0.506 0.460 0.714 0.286 CB 0.787 P: 12 9.930 1.547 0.597 0.569 0.909 0.636 CB 1.248 Q: 8 7.775 1.685 0.515 0.472 0.857 0.286 CB 1.381 8 residues pruned to eliminate duplicates R: 12 6.934 1.581 0.670 0.431 0.727 0.455 CB 1.170 12 residues pruned to eliminate duplicates S: 8 3.501 1.510 0.060 0.315 0.857 0.571 N 1.184 T: 7 3.916 1.558 -0.023 0.479 0.833 0.667 N 1.287 7 residues pruned to eliminate duplicates U: 7 2.774 1.264 0.302 0.266 0.833 0.667 CB 1.078 V: 6 5.128 1.543 0.285 0.640 0.800 0.800 N 1.268 6 residues pruned to eliminate duplicates W: 7 4.409 1.539 0.425 0.352 0.833 0.833 CA 1.156 X: 7 2.290 1.332 0.842 0.249 0.667 0.333 CB 0.764 Y: 7 2.242 1.403 0.807 0.236 0.500 0.333 N 0.982 Z: 7 7.515 1.576 0.458 0.470 1.000 0.833 O 1.376 Z: 6 3.472 1.528 0.418 0.496 0.800 0.400 CB 0.899 6 residues pruned to eliminate duplicates Z: 7 2.925 1.164 0.679 0.392 1.000 0.500 N 0.685 Z: 6 8.438 1.576 0.570 0.876 1.000 1.000 CB 1.108 Z: 6 5.157 1.446 0.529 0.667 0.800 0.800 N 1.117 Z: 9 3.586 1.456 0.756 0.247 0.625 0.250 CB 1.062 9 residues pruned to eliminate duplicates Z: 13 5.149 1.591 0.043 0.487 0.833 0.333 CB 1.089 Z: 7 11.768 1.710 0.869 0.776 0.833 0.667 O 1.413 7 residues pruned to eliminate duplicates Z: 8 3.815 1.552 0.179 0.380 0.857 0.571 N 1.044 Z: 11 5.387 1.505 0.305 0.461 0.800 0.600 CB 1.129 11 residues pruned to eliminate duplicates Z: 7 2.075 1.497 0.838 0.463 0.667 0.333 CB 0.479 Z: 6 4.769 1.376 0.841 0.784 1.000 0.800 CB 0.656 Z: 7 6.006 1.487 0.634 0.491 0.833 0.333 O 1.222 Z: 8 2.648 1.498 0.073 0.201 0.857 0.714 N 1.036 Z: 6 2.426 1.478 0.632 0.300 0.600 0.400 CB 0.938 Z: 8 5.339 1.636 0.008 0.509 0.857 0.143 O 1.415 8 residues pruned to eliminate duplicates Z: 14 8.690 1.596 0.827 0.462 0.846 0.615 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 3.052 1.364 0.243 0.614 0.800 0.800 CB 0.903 Z: 7 5.499 1.679 0.325 0.390 1.000 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 15 6.285 1.610 0.456 0.358 0.643 0.429 CB 1.298 12 residues pruned to eliminate duplicates Z: 6 5.161 1.388 0.638 0.451 1.000 1.000 O 1.067 Z: 6 4.095 1.297 0.449 0.607 0.800 0.600 CB 1.100 Z: 8 5.368 1.554 0.597 0.588 0.857 0.571 CB 0.876 8 residues pruned to eliminate duplicates Z: 6 4.085 1.325 0.551 0.449 0.800 0.800 O 1.171 6 residues pruned to eliminate duplicates Z: 6 5.553 1.593 0.283 0.628 0.800 0.800 CB 1.346 Z: 6 2.291 1.297 0.456 0.413 0.600 0.600 O 0.990 6 residues pruned to eliminate duplicates Z: 7 3.038 1.239 0.520 0.452 0.833 0.333 O 0.830 Z: 13 8.870 1.531 0.876 0.457 0.750 0.667 N 1.241 7 residues pruned to eliminate duplicates Z: 8 6.574 1.385 0.609 0.859 0.857 0.857 N 0.957 8 residues pruned to eliminate duplicates Z: 6 3.910 1.338 0.873 0.448 0.800 0.800 N 0.920 Z: 6 3.089 1.591 0.698 0.311 0.600 0.600 N 1.051 Z: 6 7.692 1.758 0.436 0.832 1.000 1.000 CB 1.023 6 residues pruned to eliminate duplicates Z: 8 3.228 1.571 0.279 0.271 0.714 0.286 CB 1.103 Z: 7 2.925 1.384 0.265 0.277 1.000 0.667 CB 0.878 Z: 7 3.191 1.245 0.191 0.514 0.833 0.500 CB 1.039 Z: 11 3.272 1.364 0.346 0.150 0.800 0.200 CB 1.082 Z: 6 8.345 1.578 1.191 0.844 1.000 1.000 CB 0.803 Z: 6 2.393 1.470 0.527 0.296 0.600 0.400 CA 0.998 Z: 8 4.388 1.391 0.511 0.394 0.857 0.571 O 1.031 Z: 7 3.271 1.293 0.576 0.491 0.667 0.500 N 0.992 Z: 7 2.316 1.319 0.269 0.454 0.833 0.667 CB 0.710 7 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 10 D: 8 E: 12 F: 7 G: 7 H: 6 I: 14 J: 9 K: 6 L: 13 M: 7 N: 6 O: 18 P: 14 CC for partial structure against native data = 21.32 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.408, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.487, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 962 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 209 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.610 1.543 0.526 0.355 0.625 0.500 CB 1.013 B: 8 8.665 1.593 0.789 0.607 0.857 0.857 CB 1.211 C: 8 5.573 1.714 0.653 0.472 0.571 0.571 N 1.339 D: 6 4.854 1.684 0.252 0.820 0.800 0.600 CB 0.975 E: 7 4.767 1.750 0.461 0.285 0.833 0.500 CB 1.164 F: 8 5.830 1.749 0.325 0.386 0.714 0.429 CB 1.502 G: 9 7.346 1.586 0.676 0.426 0.875 0.750 N 1.206 H: 12 3.001 1.567 0.592 0.375 0.727 0.455 CB 0.570 I: 10 5.823 1.501 0.511 0.412 0.778 0.556 N 1.207 6 1.707 1.511 0.386 0.300 0.600 0.600 CB 0.760 ? J: 8 9.201 1.598 0.516 0.557 1.000 0.857 CB 1.358 K: 6 2.661 1.455 0.046 0.405 0.800 0.600 CB 1.081 L: 6 7.298 1.529 0.484 0.562 1.000 0.400 O 1.354 M: 7 8.737 1.646 0.790 0.416 1.000 0.500 N 1.322 N: 9 7.126 1.547 0.382 0.531 0.875 0.625 CB 1.306 O: 9 5.543 1.576 0.228 0.443 0.875 0.625 N 1.228 6 1.517 0.988 0.228 0.538 0.600 0.200 O 0.898 ? P: 9 3.373 1.583 0.481 0.335 0.500 0.250 CB 1.218 Q: 7 5.626 1.693 0.821 0.397 0.667 0.500 CB 1.246 R: 6 3.719 1.602 0.679 0.447 0.600 0.600 O 1.088 S: 6 4.141 1.399 0.150 0.838 1.000 0.800 O 0.860 T: 7 2.503 1.528 0.551 0.333 0.500 0.500 N 1.035 U: 7 9.387 1.657 0.504 0.580 1.000 0.833 CB 1.424 V: 13 10.455 1.674 0.785 0.515 0.833 0.500 CB 1.193 W: 6 3.027 1.328 1.112 0.379 0.800 0.600 N 0.686 X: 10 5.045 1.693 0.754 0.343 0.778 0.444 CB 0.863 Y: 16 5.914 1.647 0.501 0.287 0.667 0.467 CB 1.177 7 residues pruned to eliminate duplicates Z: 11 5.845 1.636 0.352 0.721 0.800 0.600 CB 0.855 Z: 6 4.023 1.596 0.429 0.597 0.800 0.400 CB 0.898 Z: 6 9.379 1.882 0.595 0.855 1.000 0.800 CB 1.031 Z: 10 8.626 1.658 0.181 0.808 1.000 0.889 O 1.122 6 residues pruned to eliminate duplicates Z: 7 9.275 1.634 1.033 0.658 1.000 0.667 CB 0.984 8 residues pruned to eliminate duplicates Z: 6 3.651 1.375 0.368 0.457 1.000 0.800 O 0.907 Z: 7 4.518 1.554 0.730 0.274 0.833 0.500 CB 1.064 Z: 7 2.437 1.619 0.164 0.136 0.667 0.500 CB 1.245 Z: 12 8.757 1.652 0.603 0.500 0.818 0.364 CB 1.219 12 residues pruned to eliminate duplicates Z: 8 5.923 1.449 0.672 0.464 1.000 0.857 CB 0.958 Z: 9 4.376 1.586 0.446 0.295 0.625 0.500 CB 1.358 9 residues pruned to eliminate duplicates Z: 7 4.459 1.416 0.842 0.277 1.000 0.333 N 0.898 Z: 6 2.875 1.511 0.478 0.444 0.600 0.400 CB 1.016 Z: 6 4.659 1.798 0.498 0.684 0.800 0.800 CB 0.817 Z: 14 6.441 1.489 0.291 0.496 0.846 0.385 N 1.104 9 residues pruned to eliminate duplicates Z: 8 3.839 1.377 0.403 0.515 0.714 0.429 N 1.035 Z: 7 4.509 1.388 0.435 0.801 1.000 0.667 O 0.710 7 residues pruned to eliminate duplicates Z: 6 2.528 1.679 0.124 0.388 0.600 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 8 2.956 1.525 0.700 0.334 0.571 0.429 CB 0.904 Z: 9 2.783 1.499 0.142 0.403 0.625 0.500 CB 1.019 Z: 10 6.186 1.434 0.418 0.425 1.000 0.333 CB 1.096 Z: 6 7.593 1.858 0.357 0.784 1.000 0.600 CB 1.048 Z: 7 4.489 1.548 0.234 0.497 0.833 0.167 N 1.155 Z: 10 3.951 1.596 0.466 0.252 0.667 0.333 N 1.123 10 residues pruned to eliminate duplicates Z: 7 6.401 1.804 0.138 0.656 1.000 0.667 CB 1.102 5 residues pruned to eliminate duplicates Z: 8 4.437 1.568 0.242 0.388 0.857 0.714 O 1.132 8 residues pruned to eliminate duplicates Z: 7 2.882 1.663 0.123 0.301 0.667 0.500 CB 1.180 8 residues pruned to eliminate duplicates Z: 7 2.621 1.511 0.380 0.374 0.667 0.500 CB 0.881 Z: 10 4.206 1.502 0.301 0.276 0.889 0.444 N 1.040 8 residues pruned to eliminate duplicates Z: 11 3.839 1.369 0.487 0.254 0.800 0.300 CB 0.989 Z: 8 3.439 1.496 0.364 0.480 0.857 0.714 CB 0.758 Z: 6 3.094 1.549 0.349 0.415 0.600 0.600 N 1.206 Z: 7 6.750 1.655 0.601 0.385 1.000 0.833 CB 1.175 7 1.772 1.312 0.061 0.291 0.833 0.333 CB 0.788 ? Using tripeptides from previous cycle as seeds Z: 14 9.187 1.567 0.673 0.341 0.923 0.692 N 1.252 7 residues pruned to eliminate duplicates Z: 6 5.613 1.780 0.466 0.314 0.800 0.600 CB 1.477 6 residues pruned to eliminate duplicates Z: 8 10.940 1.692 0.730 0.531 1.000 0.857 CB 1.370 8 residues pruned to eliminate duplicates Z: 7 7.665 1.743 0.379 0.631 0.833 0.500 O 1.381 7 residues pruned to eliminate duplicates Z: 9 7.246 1.658 0.756 0.416 0.750 0.375 CB 1.281 9 residues pruned to eliminate duplicates Z: 6 8.260 1.770 0.403 0.473 1.000 0.400 O 1.529 Z: 7 3.637 1.101 0.866 0.510 1.000 0.667 N 0.716 6 residues pruned to eliminate duplicates Z: 10 8.299 1.644 0.296 0.830 1.000 0.778 CB 0.976 10 residues pruned to eliminate duplicates Z: 8 4.581 1.675 0.262 0.550 0.857 0.571 CB 0.911 Z: 13 5.228 1.635 0.521 0.527 0.750 0.500 CB 0.788 21 residues pruned to eliminate duplicates Z: 8 6.524 1.723 0.516 0.537 0.714 0.286 CB 1.274 8 residues pruned to eliminate duplicates Z: 9 8.261 1.749 0.466 0.651 0.875 0.375 CB 1.131 9 residues pruned to eliminate duplicates Z: 10 9.285 1.724 0.620 0.618 0.778 0.222 CB 1.275 10 residues pruned to eliminate duplicates Z: 8 7.538 1.678 0.486 0.644 0.857 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 9 6.638 1.662 0.426 0.656 0.750 0.500 O 1.142 9 residues pruned to eliminate duplicates Z: 12 7.980 1.721 0.444 0.577 0.636 0.455 O 1.413 12 residues pruned to eliminate duplicates Z: 11 11.579 1.776 0.691 0.541 0.800 0.300 N 1.464 12 residues pruned to eliminate duplicates Z: 7 7.740 1.574 0.493 0.712 1.000 0.500 O 1.109 7 residues pruned to eliminate duplicates Z: 13 9.649 1.696 0.687 0.442 0.750 0.417 O 1.378 13 residues pruned to eliminate duplicates Z: 7 4.128 1.778 0.311 0.247 0.833 0.667 CB 1.161 Z: 6 7.028 1.545 0.596 0.627 1.000 0.400 CB 1.131 6 residues pruned to eliminate duplicates Z: 6 5.227 1.598 0.417 0.707 0.800 0.800 CB 1.069 6 residues pruned to eliminate duplicates Z: 8 6.927 1.723 0.296 0.715 0.857 0.857 CB 1.127 8 residues pruned to eliminate duplicates Z: 9 3.860 1.746 0.274 0.539 0.875 0.750 CB 0.675 6 residues pruned to eliminate duplicates Z: 7 4.339 1.514 0.492 0.784 0.833 0.500 CB 0.732 7 residues pruned to eliminate duplicates Z: 7 5.725 1.794 0.610 0.525 0.833 0.333 CB 0.947 7 residues pruned to eliminate duplicates Z: 8 6.853 1.797 0.616 0.581 0.857 0.714 CB 0.962 16 residues pruned to eliminate duplicates Z: 7 9.663 1.860 0.375 0.765 1.000 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 8.215 1.847 0.689 0.434 0.800 0.300 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 2.523 1.452 -0.005 0.477 1.000 1.000 CB 0.800 Z: 6 10.819 1.794 0.606 0.723 1.000 0.600 CB 1.374 Z: 7 6.427 1.787 0.841 0.493 0.667 0.500 N 1.206 Z: 7 13.919 1.880 0.737 0.808 0.833 0.667 O 1.597 Z: 6 9.201 1.795 0.779 0.577 0.800 0.600 N 1.495 Z: 11 7.619 1.707 0.913 0.433 0.700 0.300 N 1.129 5 residues pruned to eliminate duplicates Z: 13 7.093 1.649 0.674 0.395 0.750 0.417 N 1.105 13 residues pruned to eliminate duplicates Z: 13 9.353 1.694 0.728 0.414 0.750 0.667 N 1.347 13 residues pruned to eliminate duplicates Z: 8 6.795 1.565 0.563 0.538 0.857 0.714 N 1.180 8 residues pruned to eliminate duplicates Z: 7 6.067 1.640 0.792 0.393 0.833 0.833 N 1.133 7 residues pruned to eliminate duplicates Z: 8 6.927 1.540 0.703 0.470 1.000 0.857 CB 1.029 8 residues pruned to eliminate duplicates Z: 13 8.362 1.705 0.456 0.472 0.750 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 7 2.944 1.663 -0.094 0.257 0.833 0.333 CB 1.264 7 residues pruned to eliminate duplicates Z: 14 5.270 1.591 0.291 0.335 0.846 0.538 CB 1.008 14 residues pruned to eliminate duplicates Z: 6 4.046 1.312 0.160 0.482 1.000 0.800 O 1.211 6 residues pruned to eliminate duplicates Z: 8 6.177 1.739 0.503 0.463 0.714 0.714 CB 1.299 9 residues pruned to eliminate duplicates Z: 8 4.028 1.223 0.644 0.524 0.857 0.857 O 0.862 6 residues pruned to eliminate duplicates Z: 6 2.059 1.078 0.850 0.298 0.800 0.600 N 0.723 6 residues pruned to eliminate duplicates Z: 7 2.460 1.308 0.878 0.339 0.667 0.500 CB 0.731 7 residues pruned to eliminate duplicates Z: 6 5.252 1.811 0.524 0.723 1.000 0.600 CB 0.696 6 residues pruned to eliminate duplicates Z: 8 10.873 1.807 1.061 0.801 1.000 0.857 CB 0.848 7 residues pruned to eliminate duplicates Z: 8 8.777 1.834 0.742 0.670 0.857 0.714 CB 1.036 Z: 7 11.534 1.908 0.883 0.826 1.000 0.833 CB 0.988 15 residues pruned to eliminate duplicates Z: 7 7.674 1.815 0.861 0.680 0.833 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 8.131 1.791 0.886 0.721 0.857 0.714 CB 0.870 8 residues pruned to eliminate duplicates Z: 8 10.522 1.839 1.176 0.823 1.000 0.714 CB 0.751 8 residues pruned to eliminate duplicates 130 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 10 D: 7 E: 14 F: 7 G: 12 H: 7 I: 7 J: 21 K: 7 L: 21 CC for partial structure against native data = 20.09 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.435, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.617, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.618, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 966 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.677 1.812 0.609 0.566 0.714 0.571 CB 1.478 B: 7 9.061 1.728 0.580 0.560 1.000 0.667 O 1.278 C: 7 7.438 1.798 0.300 0.619 0.833 0.500 CB 1.393 D: 7 5.206 1.803 0.279 0.354 0.667 0.500 N 1.619 E: 10 9.123 1.697 0.721 0.829 1.000 0.667 CB 0.783 F: 8 6.668 1.650 0.264 0.474 0.857 0.571 CB 1.448 G: 9 4.020 1.626 0.370 0.474 0.625 0.500 CB 1.049 H: 7 10.824 1.933 0.967 0.697 0.833 0.667 CB 1.166 I: 8 7.747 1.254 0.826 0.778 1.000 0.714 O 1.001 J: 6 4.266 1.550 0.859 0.391 0.800 0.800 CB 0.928 K: 10 8.829 1.731 0.036 0.851 1.000 0.889 O 1.215 10 residues pruned to eliminate duplicates L: 8 5.950 1.819 0.086 0.890 1.000 1.000 CB 0.819 M: 9 6.732 1.799 0.187 0.276 1.000 0.500 N 1.435 N: 6 4.998 1.711 0.266 0.523 0.800 0.800 N 1.261 6 residues pruned to eliminate duplicates O: 7 2.901 1.483 0.507 0.301 0.667 0.333 N 0.992 7 1.748 1.625 -0.020 0.434 0.667 0.500 CB 0.719 ? P: 6 9.861 1.862 0.440 0.640 1.000 0.600 O 1.442 Q: 6 9.090 1.657 0.497 0.620 1.000 0.600 N 1.463 7 1.849 1.589 0.206 0.340 0.500 0.333 CB 0.937 ? R: 8 4.208 1.337 0.433 0.525 1.000 0.857 CB 0.809 S: 8 7.734 1.483 0.833 0.512 0.857 0.571 N 1.239 8 residues pruned to eliminate duplicates T: 7 3.167 1.391 0.372 0.248 0.833 0.667 CB 1.086 U: 9 7.923 1.730 0.239 0.689 0.875 0.500 CB 1.257 9 residues pruned to eliminate duplicates V: 6 3.556 1.536 0.309 0.448 0.800 0.600 CB 1.043 W: 8 7.164 1.739 0.569 0.428 0.714 0.714 CB 1.498 9 residues pruned to eliminate duplicates X: 12 7.700 1.659 0.694 0.464 0.727 0.636 CB 1.179 Y: 6 4.740 1.522 0.502 0.540 0.800 0.600 N 1.115 Z: 7 7.852 1.854 0.519 0.769 1.000 0.833 CB 0.897 Z: 6 3.750 1.607 0.386 0.271 0.800 0.600 CB 1.220 7 residues pruned to eliminate duplicates Z: 7 4.740 1.689 0.165 0.751 0.833 0.667 CB 0.943 Z: 8 8.460 1.863 0.217 0.844 1.000 0.857 CB 1.049 Z: 10 5.016 1.525 0.455 0.274 0.778 0.556 N 1.251 10 residues pruned to eliminate duplicates Z: 9 3.513 1.418 0.338 0.362 0.750 0.500 N 1.013 Z: 7 3.474 1.355 0.131 0.361 1.000 0.333 CB 1.075 Z: 13 9.405 1.754 0.527 0.359 0.833 0.667 CB 1.417 6 residues pruned to eliminate duplicates Z: 7 3.351 1.432 0.995 0.387 0.833 0.333 CB 0.648 Z: 6 2.634 1.447 0.240 0.576 0.800 0.800 N 0.763 Z: 12 2.501 1.354 0.385 0.189 0.727 0.273 N 0.802 Z: 8 2.284 1.326 0.319 0.285 0.857 0.571 CB 0.734 Z: 9 6.973 1.611 0.335 0.527 0.875 0.750 CB 1.275 9 residues pruned to eliminate duplicates Z: 6 5.909 1.851 0.514 0.400 0.800 0.800 N 1.310 8 residues pruned to eliminate duplicates Z: 7 8.394 1.709 0.500 0.668 0.833 0.500 CB 1.374 13 residues pruned to eliminate duplicates 10 1.629 1.255 0.206 0.317 0.667 0.333 N 0.659 ? Z: 6 8.079 1.530 0.648 0.754 1.000 1.000 CB 1.143 Z: 11 7.161 1.673 0.434 0.591 0.700 0.600 O 1.235 10 residues pruned to eliminate duplicates Z: 6 3.748 1.423 0.185 0.370 1.000 0.800 N 1.143 Z: 10 6.769 1.613 0.336 0.372 1.000 0.778 N 1.202 6 residues pruned to eliminate duplicates Z: 9 3.182 1.312 0.544 0.382 0.875 0.250 CB 0.719 Z: 11 5.183 1.599 0.258 0.379 0.800 0.400 N 1.159 6 residues pruned to eliminate duplicates Z: 10 8.682 1.704 0.433 0.840 0.889 0.556 CB 0.995 10 residues pruned to eliminate duplicates Z: 7 2.892 1.590 0.330 0.194 0.833 0.333 N 0.965 Z: 6 4.049 1.856 0.465 0.235 0.800 0.800 CB 1.133 Z: 8 3.602 1.303 0.532 0.703 0.714 0.571 CB 0.793 Z: 11 4.725 1.657 0.031 0.643 0.700 0.600 CB 1.093 11 residues pruned to eliminate duplicates Z: 7 3.034 1.209 0.789 0.469 0.667 0.667 CA 0.886 Using tripeptides from previous cycle as seeds Z: 9 6.466 1.594 0.494 0.353 0.875 0.500 CB 1.286 23 residues pruned to eliminate duplicates Z: 10 7.097 1.718 0.131 0.764 0.889 0.889 O 1.083 9 residues pruned to eliminate duplicates Z: 9 6.226 1.748 -0.141 0.811 1.000 0.750 O 1.119 9 residues pruned to eliminate duplicates Z: 11 6.398 1.709 0.231 0.501 0.800 0.500 N 1.201 11 residues pruned to eliminate duplicates Z: 10 10.715 1.750 0.457 0.761 0.889 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 12 7.438 1.663 0.066 0.774 0.818 0.545 CB 1.214 12 residues pruned to eliminate duplicates Z: 10 9.576 1.797 0.543 0.706 0.778 0.444 CB 1.227 10 residues pruned to eliminate duplicates Z: 10 8.212 1.783 0.250 0.659 0.889 0.333 CB 1.192 10 residues pruned to eliminate duplicates Z: 10 9.256 1.842 0.300 0.725 0.778 0.333 CB 1.352 10 residues pruned to eliminate duplicates Z: 11 8.749 1.610 0.734 0.539 0.900 0.500 CB 1.060 6 1.393 1.167 0.304 0.256 1.000 0.600 N 0.541 ? Z: 6 5.765 1.730 0.577 0.295 0.800 0.600 CB 1.485 Z: 6 6.829 1.610 0.752 0.441 1.000 0.800 O 1.151 6 residues pruned to eliminate duplicates Z: 6 3.431 1.286 1.004 0.238 0.800 0.400 CB 1.009 6 1.085 1.555 0.175 0.266 0.600 0.200 CB 0.578 ? Z: 7 3.625 1.595 0.373 0.401 0.667 0.167 N 1.125 Z: 13 8.547 1.836 0.531 0.419 0.667 0.417 N 1.433 17 residues pruned to eliminate duplicates Z: 8 6.095 1.654 0.455 0.475 0.857 0.429 CB 1.145 8 residues pruned to eliminate duplicates Z: 11 7.702 1.731 0.493 0.440 0.800 0.500 N 1.253 11 residues pruned to eliminate duplicates Z: 11 10.139 1.866 0.613 0.433 0.800 0.600 N 1.427 11 residues pruned to eliminate duplicates Z: 9 9.881 1.809 0.698 0.530 0.750 0.375 N 1.473 9 residues pruned to eliminate duplicates Z: 7 2.430 1.591 0.338 0.199 0.833 0.667 N 0.800 Z: 7 8.231 1.531 0.760 0.651 0.833 0.500 N 1.301 7 residues pruned to eliminate duplicates Z: 6 4.523 1.581 0.086 0.395 1.000 0.800 O 1.316 6 residues pruned to eliminate duplicates Z: 10 5.539 1.831 0.116 0.278 0.889 0.556 CB 1.308 8 residues pruned to eliminate duplicates Z: 6 3.854 1.415 0.488 0.647 1.000 0.600 CB 0.713 5 residues pruned to eliminate duplicates Z: 6 5.755 1.774 0.786 0.496 0.800 0.400 O 1.019 11 residues pruned to eliminate duplicates Z: 6 7.952 1.655 0.873 0.558 1.000 0.200 CB 1.084 Z: 12 6.721 1.840 0.450 0.350 0.818 0.273 CB 1.093 22 residues pruned to eliminate duplicates Z: 14 5.960 1.819 0.474 0.303 0.692 0.538 CB 1.108 14 residues pruned to eliminate duplicates Z: 11 3.480 1.656 0.474 0.213 0.600 0.400 CB 1.054 5 residues pruned to eliminate duplicates Z: 8 10.425 1.903 0.819 0.683 0.857 0.857 CB 1.123 8 residues pruned to eliminate duplicates Z: 9 8.917 1.773 0.705 0.631 0.875 0.625 CB 1.053 9 residues pruned to eliminate duplicates Z: 11 14.446 1.822 0.763 0.597 0.900 0.500 CB 1.441 7 residues pruned to eliminate duplicates Z: 6 11.410 1.962 0.965 0.838 1.000 1.000 CB 0.989 6 residues pruned to eliminate duplicates Z: 12 5.419 1.723 0.398 0.214 0.727 0.273 CB 1.306 8 residues pruned to eliminate duplicates Z: 10 5.607 1.807 0.170 0.412 0.778 0.556 CB 1.246 10 residues pruned to eliminate duplicates Z: 10 6.876 1.745 0.487 0.279 0.889 0.444 CB 1.276 10 residues pruned to eliminate duplicates Z: 7 6.738 1.874 0.156 0.413 1.000 0.667 CB 1.391 7 residues pruned to eliminate duplicates Z: 10 7.781 1.789 0.345 0.434 0.778 0.556 CB 1.484 10 residues pruned to eliminate duplicates Z: 7 5.557 1.770 0.543 0.364 0.833 0.333 CB 1.154 7 residues pruned to eliminate duplicates Z: 8 9.539 1.845 0.436 0.658 0.857 0.571 CB 1.371 8 residues pruned to eliminate duplicates Z: 9 7.859 1.688 0.571 0.414 0.875 0.750 CB 1.310 9 residues pruned to eliminate duplicates Z: 7 8.539 1.756 0.449 0.640 0.833 0.500 N 1.442 7 residues pruned to eliminate duplicates Z: 8 9.512 1.833 0.441 0.595 0.857 0.571 CB 1.450 11 residues pruned to eliminate duplicates Z: 8 5.710 1.627 0.207 0.439 0.857 0.571 O 1.366 6 1.400 1.189 0.203 0.223 1.000 1.000 CB 0.605 ? Z: 6 4.163 1.476 0.355 0.431 1.000 0.600 O 1.000 Z: 9 5.995 1.376 0.812 0.581 0.875 0.625 CB 0.898 Z: 6 4.058 1.428 0.490 0.622 0.800 0.400 N 0.950 107 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 11 D: 6 E: 14 F: 8 G: 19 H: 11 I: 15 J: 10 CC for partial structure against native data = 16.41 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.444, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 956 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.124 1.718 0.375 0.191 0.625 0.250 CB 1.429 B: 17 3.887 1.578 0.180 0.258 0.688 0.438 CB 1.002 C: 7 6.312 1.824 0.447 0.498 0.833 0.667 CB 1.174 D: 8 14.993 1.924 0.569 0.726 1.000 0.571 O 1.530 6 residues pruned to eliminate duplicates E: 7 6.586 1.650 0.335 0.698 1.000 1.000 CB 1.019 8 residues pruned to eliminate duplicates F: 8 4.321 1.745 0.429 0.462 0.857 0.571 CB 0.794 G: 13 4.139 1.575 0.276 0.250 0.667 0.333 CB 1.189 H: 7 6.401 1.919 0.339 0.351 0.833 0.667 CB 1.435 7 residues pruned to eliminate duplicates I: 11 12.911 1.844 0.641 0.551 0.900 0.600 CB 1.427 J: 7 7.309 1.837 0.416 0.595 0.833 0.667 CB 1.257 7 residues pruned to eliminate duplicates K: 7 3.981 1.784 0.157 0.726 0.833 0.667 CB 0.771 L: 6 10.195 2.011 0.453 0.767 1.000 1.000 CB 1.232 M: 7 7.323 1.742 0.778 0.338 0.833 0.500 N 1.383 7 residues pruned to eliminate duplicates N: 9 3.660 1.780 0.459 0.384 0.750 0.375 CB 0.751 O: 7 2.258 1.495 0.238 0.246 0.667 0.667 N 1.001 P: 8 2.690 1.794 -0.274 0.359 1.000 0.571 CB 0.909 Q: 6 5.768 1.734 0.255 0.402 1.000 1.000 N 1.315 R: 10 3.160 1.573 0.411 0.292 0.667 0.556 CB 0.898 S: 6 11.370 1.769 0.628 0.588 1.000 0.800 CB 1.622 T: 8 8.255 1.643 0.400 0.782 1.000 0.571 CB 1.059 U: 9 3.107 1.391 0.135 0.353 0.875 0.625 CB 0.932 V: 11 6.888 1.779 0.163 0.732 0.800 0.500 CB 1.068 8 residues pruned to eliminate duplicates W: 7 3.684 1.617 0.186 0.478 0.667 0.500 CB 1.202 7 residues pruned to eliminate duplicates X: 12 8.785 1.710 0.404 0.846 0.909 0.636 CB 0.902 7 residues pruned to eliminate duplicates Y: 6 2.843 1.316 0.313 0.507 1.000 0.400 CB 0.731 Z: 6 9.518 1.885 0.379 0.687 1.000 0.600 O 1.379 Z: 12 6.823 1.599 0.423 0.405 0.818 0.364 N 1.221 Z: 6 2.036 1.424 0.233 0.473 0.600 0.400 CB 0.889 Z: 8 5.025 1.592 0.568 0.600 0.857 0.571 CB 0.807 Z: 10 3.070 1.668 -0.066 0.346 0.889 0.667 CB 0.874 Z: 7 2.295 1.288 0.695 0.344 0.500 0.333 O 1.017 Z: 6 7.217 1.440 0.668 0.840 1.000 0.800 N 1.003 Z: 6 2.395 1.483 0.446 0.420 0.600 0.400 CB 0.905 Z: 14 9.169 1.668 0.550 0.620 0.769 0.538 CB 1.142 10 residues pruned to eliminate duplicates Z: 7 5.297 1.774 0.150 0.826 0.833 0.667 CB 0.959 7 residues pruned to eliminate duplicates Z: 8 3.456 1.561 0.687 0.320 0.571 0.571 O 1.058 8 residues pruned to eliminate duplicates Z: 11 9.648 1.653 0.751 0.389 1.000 0.600 N 1.187 14 residues pruned to eliminate duplicates Z: 6 11.925 1.994 0.841 0.758 1.000 0.800 CB 1.155 6 residues pruned to eliminate duplicates Z: 7 5.726 1.805 0.068 0.429 1.000 0.833 CB 1.306 10 residues pruned to eliminate duplicates Z: 12 9.607 1.742 0.307 0.804 0.818 0.727 CB 1.192 12 residues pruned to eliminate duplicates Z: 9 4.293 1.512 0.380 0.347 0.750 0.500 N 1.145 Z: 8 2.640 1.237 0.590 0.309 0.571 0.429 N 1.098 7 residues pruned to eliminate duplicates Z: 6 3.667 1.291 0.396 0.359 1.000 0.800 N 1.059 6 1.538 1.319 0.343 0.209 0.800 0.800 CB 0.685 ? Z: 6 2.441 1.478 0.216 0.460 0.800 0.800 CB 0.791 Z: 11 4.460 1.472 0.139 0.545 1.000 0.400 CB 0.805 Z: 9 3.164 1.550 0.561 0.346 0.625 0.625 CB 0.875 Z: 6 2.006 1.422 0.173 0.295 0.800 0.800 CB 0.845 Z: 11 5.667 1.656 0.206 0.763 0.800 0.400 CB 0.888 11 residues pruned to eliminate duplicates Z: 7 3.043 1.307 0.365 0.486 0.833 0.333 N 0.847 Using tripeptides from previous cycle as seeds Z: 6 3.564 1.240 0.716 0.404 0.800 0.200 CB 1.035 Z: 7 3.926 1.494 0.085 0.661 0.833 0.500 CB 1.022 6 residues pruned to eliminate duplicates Z: 8 9.468 1.825 0.437 0.830 1.000 0.857 CB 1.027 9 residues pruned to eliminate duplicates Z: 8 10.797 1.848 0.142 0.867 1.000 1.000 CB 1.415 8 residues pruned to eliminate duplicates Z: 11 4.727 1.612 0.294 0.471 0.700 0.300 CB 1.054 11 residues pruned to eliminate duplicates Z: 10 8.701 1.854 0.363 0.623 0.778 0.556 CB 1.314 10 residues pruned to eliminate duplicates Z: 11 10.075 1.871 0.218 0.710 0.900 0.700 CB 1.284 11 residues pruned to eliminate duplicates Z: 12 13.889 1.738 0.696 0.762 1.000 0.636 CB 1.126 12 residues pruned to eliminate duplicates Z: 12 6.389 1.655 0.210 0.737 0.727 0.727 CB 1.069 12 residues pruned to eliminate duplicates Z: 11 13.684 1.852 0.322 0.826 1.000 0.800 CB 1.333 11 residues pruned to eliminate duplicates Z: 8 9.236 1.638 0.668 0.463 1.000 0.714 N 1.327 Z: 7 9.523 1.556 1.076 0.506 1.000 1.000 N 1.196 7 residues pruned to eliminate duplicates Z: 7 7.045 1.628 0.956 0.341 0.833 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 7 2.848 1.730 0.471 0.195 0.667 0.333 CB 0.986 Z: 7 4.914 1.545 0.563 0.422 0.833 0.333 N 1.081 8 residues pruned to eliminate duplicates Z: 9 10.606 1.701 0.389 0.658 1.000 0.750 O 1.371 12 residues pruned to eliminate duplicates Z: 6 9.328 1.855 0.367 0.657 1.000 0.600 N 1.422 6 residues pruned to eliminate duplicates Z: 11 8.830 1.860 0.172 0.485 0.900 0.400 N 1.444 11 residues pruned to eliminate duplicates Z: 10 7.464 1.751 0.533 0.464 0.778 0.556 N 1.236 10 residues pruned to eliminate duplicates Z: 12 10.721 1.847 0.321 0.563 0.909 0.364 CB 1.371 12 residues pruned to eliminate duplicates Z: 13 9.126 1.847 0.243 0.545 0.750 0.333 CB 1.464 13 residues pruned to eliminate duplicates Z: 6 4.308 1.508 0.730 0.499 0.800 0.600 O 0.924 6 residues pruned to eliminate duplicates Z: 12 6.584 1.698 0.420 0.376 0.727 0.364 CB 1.292 12 residues pruned to eliminate duplicates Z: 8 10.055 1.889 0.447 0.608 0.857 0.571 CB 1.464 8 residues pruned to eliminate duplicates Z: 10 7.356 1.758 0.424 0.499 0.667 0.444 CB 1.471 10 residues pruned to eliminate duplicates Z: 9 7.241 1.732 0.523 0.412 0.750 0.375 CB 1.419 8 residues pruned to eliminate duplicates Z: 11 4.958 1.794 -0.021 0.342 0.900 0.600 CB 1.178 8 residues pruned to eliminate duplicates Z: 16 4.010 1.723 0.009 0.308 0.667 0.533 CB 1.105 13 residues pruned to eliminate duplicates Z: 8 3.639 1.934 -0.165 0.214 1.000 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 13 5.139 1.710 0.307 0.252 0.750 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 19 6.410 1.738 0.261 0.279 0.833 0.222 CB 1.062 12 residues pruned to eliminate duplicates Z: 10 5.304 1.871 0.140 0.284 0.778 0.333 N 1.358 10 residues pruned to eliminate duplicates Z: 11 5.898 1.863 0.368 0.186 0.800 0.400 O 1.333 11 residues pruned to eliminate duplicates Z: 10 4.165 1.786 0.331 0.378 0.667 0.444 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 8.401 1.798 0.538 0.822 1.000 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 7 8.027 1.930 0.502 0.535 0.833 0.333 N 1.312 7 residues pruned to eliminate duplicates Z: 13 5.554 1.792 0.143 0.291 0.750 0.417 CB 1.320 12 residues pruned to eliminate duplicates Z: 8 4.709 1.840 0.055 0.598 0.857 0.571 CB 0.974 8 residues pruned to eliminate duplicates Z: 10 6.457 1.924 0.344 0.384 0.778 0.444 CB 1.210 10 residues pruned to eliminate duplicates Z: 12 2.346 1.676 0.145 0.115 0.545 0.273 CB 1.098 6 residues pruned to eliminate duplicates Z: 7 2.242 1.597 0.397 0.212 0.500 0.167 O 1.152 7 residues pruned to eliminate duplicates Z: 17 7.089 1.893 0.212 0.313 0.750 0.500 CB 1.268 17 residues pruned to eliminate duplicates Z: 13 16.300 1.759 0.811 0.592 0.917 0.417 CB 1.475 11 residues pruned to eliminate duplicates Z: 12 7.592 1.838 0.238 0.444 0.727 0.364 CB 1.466 12 residues pruned to eliminate duplicates Z: 12 8.402 1.845 0.591 0.478 0.727 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 10 10.089 1.931 0.343 0.497 0.889 0.667 CB 1.463 10 residues pruned to eliminate duplicates Z: 12 14.394 1.875 0.704 0.542 0.909 0.545 CB 1.434 13 residues pruned to eliminate duplicates Z: 11 13.662 1.917 0.688 0.539 0.900 0.500 CB 1.428 11 residues pruned to eliminate duplicates Z: 10 13.507 1.993 0.547 0.575 0.889 0.778 CB 1.529 10 residues pruned to eliminate duplicates Z: 7 10.685 1.951 0.755 0.665 0.833 0.667 CB 1.312 7 residues pruned to eliminate duplicates Z: 9 9.868 1.935 0.653 0.575 0.750 0.625 CB 1.354 9 residues pruned to eliminate duplicates Z: 7 8.317 1.763 0.656 0.567 0.833 0.667 N 1.308 Z: 7 8.692 1.870 0.469 0.623 0.833 0.500 CB 1.380 7 residues pruned to eliminate duplicates Z: 6 8.490 1.895 0.491 0.621 0.800 0.800 N 1.498 6 residues pruned to eliminate duplicates Z: 6 5.604 1.949 0.414 0.320 0.800 0.800 CB 1.387 Z: 6 5.344 1.739 0.392 0.458 0.800 0.600 CB 1.288 6 residues pruned to eliminate duplicates Z: 10 6.612 1.800 0.455 0.386 0.778 0.667 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 3.316 1.541 0.081 0.400 0.800 0.400 N 1.236 6 residues pruned to eliminate duplicates Z: 8 5.630 1.735 0.197 0.422 0.857 0.429 CB 1.296 13 residues pruned to eliminate duplicates 87 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 12 D: 12 E: 10 F: 10 G: 12 H: 7 I: 12 CC for partial structure against native data = 14.55 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.450, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.525, Connect. = 0.651 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.688 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 967 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 7.504 1.583 0.573 0.434 0.818 0.636 CB 1.189 B: 6 5.249 1.818 -0.031 0.637 1.000 0.800 CB 1.171 C: 7 3.834 1.962 0.168 0.363 0.500 0.500 CB 1.583 D: 6 2.545 1.684 -0.224 0.299 1.000 0.800 CB 1.091 E: 13 12.533 1.795 0.159 0.881 1.000 1.000 CB 1.258 F: 9 11.612 1.828 0.480 0.652 0.875 0.375 N 1.505 G: 10 11.684 1.941 0.668 0.526 0.778 0.444 CB 1.507 H: 6 13.230 2.132 0.568 0.852 1.000 0.800 CB 1.309 6 residues pruned to eliminate duplicates I: 8 3.360 1.767 0.527 0.475 0.857 0.571 CB 0.563 J: 7 8.926 1.933 0.386 0.595 0.833 0.833 CB 1.491 7 residues pruned to eliminate duplicates 6 0.983 1.751 -0.584 0.296 0.800 0.600 CB 0.947 ? K: 12 11.470 1.782 0.186 0.856 1.000 0.909 CB 1.206 11 residues pruned to eliminate duplicates L: 7 16.631 2.143 0.722 0.846 1.000 1.000 CB 1.367 10 residues pruned to eliminate duplicates M: 8 5.912 1.795 0.249 0.546 0.714 0.714 O 1.335 8 residues pruned to eliminate duplicates N: 7 11.583 2.049 0.516 0.854 1.000 0.667 CB 1.124 8 residues pruned to eliminate duplicates O: 8 8.098 1.717 0.423 0.633 0.857 0.571 CB 1.290 13 residues pruned to eliminate duplicates P: 10 5.405 1.584 0.345 0.470 0.778 0.667 CB 1.121 Q: 6 13.922 2.061 0.754 0.810 1.000 1.000 CB 1.315 6 residues pruned to eliminate duplicates R: 7 4.467 1.559 0.619 0.404 0.833 0.833 N 0.959 S: 8 4.893 1.909 0.306 0.406 0.571 0.429 O 1.432 8 residues pruned to eliminate duplicates T: 8 4.222 1.698 0.395 0.406 0.714 0.429 CB 1.041 8 residues pruned to eliminate duplicates U: 10 9.659 1.750 0.300 0.873 1.000 0.889 O 1.030 10 residues pruned to eliminate duplicates V: 8 2.596 1.691 0.054 0.218 0.571 0.429 CB 1.342 8 residues pruned to eliminate duplicates W: 12 13.603 1.799 0.611 0.567 0.909 0.545 CB 1.459 8 residues pruned to eliminate duplicates X: 6 10.605 1.870 0.387 0.844 1.000 0.800 CB 1.361 Y: 8 4.795 1.724 0.616 0.409 0.571 0.429 CB 1.253 Z: 6 3.653 1.721 0.167 0.296 0.800 0.800 O 1.276 Z: 11 7.246 1.714 0.352 0.597 0.800 0.500 CB 1.127 Z: 7 8.442 2.025 0.467 0.792 1.000 1.000 CB 0.898 7 residues pruned to eliminate duplicates Z: 8 4.729 1.704 0.080 0.389 0.857 0.429 CB 1.275 9 residues pruned to eliminate duplicates 7 1.433 1.488 0.358 0.410 0.667 0.500 CB 0.477 ? Z: 8 2.218 1.533 -0.018 0.213 0.714 0.286 CB 1.094 Z: 6 3.748 1.278 0.427 0.826 1.000 1.000 CB 0.693 Z: 10 4.179 1.659 0.316 0.264 0.667 0.333 O 1.253 11 residues pruned to eliminate duplicates Z: 9 9.292 1.749 0.482 0.729 0.875 0.250 CB 1.178 8 residues pruned to eliminate duplicates 6 1.167 0.869 0.465 0.293 1.000 0.800 O 0.517 ? Z: 7 7.195 1.843 0.437 0.394 0.833 0.333 CB 1.490 7 residues pruned to eliminate duplicates Z: 10 2.564 1.249 0.161 0.281 0.778 0.444 CB 0.971 Z: 7 7.137 1.507 0.263 0.807 1.000 0.833 N 1.171 Z: 10 2.139 1.498 0.521 0.230 0.444 0.444 N 0.964 9 1.902 1.540 0.201 0.159 0.500 0.125 CB 1.103 ? Z: 12 11.391 1.751 0.414 0.856 1.000 0.818 CB 1.023 12 residues pruned to eliminate duplicates Z: 7 3.121 1.619 0.277 0.258 0.667 0.500 CB 1.220 Z: 6 2.277 1.291 0.555 0.452 0.600 0.400 N 0.888 Z: 7 6.299 1.939 0.157 0.429 0.833 0.333 CB 1.480 7 residues pruned to eliminate duplicates Z: 6 2.667 1.348 0.394 0.299 0.800 0.400 CB 0.994 Using tripeptides from previous cycle as seeds Z: 6 4.871 1.504 0.667 0.332 0.800 0.200 N 1.305 Z: 7 7.298 1.869 0.361 0.496 0.833 0.500 CB 1.411 12 residues pruned to eliminate duplicates Z: 6 3.811 1.471 0.725 0.397 0.800 0.400 N 0.935 9 residues pruned to eliminate duplicates Z: 12 12.553 1.911 0.170 0.807 1.000 0.455 CB 1.295 12 residues pruned to eliminate duplicates Z: 12 10.319 1.855 0.107 0.752 0.909 0.636 O 1.331 12 residues pruned to eliminate duplicates Z: 12 6.856 1.741 0.207 0.478 0.727 0.545 N 1.383 12 residues pruned to eliminate duplicates Z: 11 14.100 1.832 0.581 0.724 0.900 0.600 CB 1.397 12 residues pruned to eliminate duplicates Z: 11 10.205 1.837 0.316 0.823 1.000 0.800 CB 1.009 11 residues pruned to eliminate duplicates Z: 10 10.400 1.893 0.324 0.807 0.889 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 7 4.401 1.734 0.187 0.628 0.833 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 13 6.127 1.794 0.222 0.549 0.750 0.583 CB 1.026 13 residues pruned to eliminate duplicates Z: 12 10.594 1.910 0.300 0.726 0.818 0.636 CB 1.283 11 residues pruned to eliminate duplicates Z: 6 3.604 1.798 0.544 0.365 0.600 0.000 N 1.118 5 residues pruned to eliminate duplicates Z: 7 5.970 1.835 0.537 0.427 0.833 0.333 N 1.119 Z: 9 6.123 1.840 0.081 0.318 1.000 0.500 N 1.330 16 residues pruned to eliminate duplicates Z: 7 9.879 1.732 0.577 0.853 0.833 0.833 N 1.310 12 residues pruned to eliminate duplicates Z: 7 10.331 1.760 0.225 0.802 1.000 0.500 O 1.503 Z: 11 8.254 1.799 0.412 0.597 0.800 0.400 N 1.171 8 residues pruned to eliminate duplicates Z: 12 7.556 1.744 0.214 0.601 0.727 0.273 O 1.345 12 residues pruned to eliminate duplicates Z: 10 7.076 1.867 0.319 0.433 0.778 0.556 CB 1.320 9 residues pruned to eliminate duplicates Z: 6 2.038 1.707 0.358 0.275 0.800 0.400 CB 0.634 6 residues pruned to eliminate duplicates Z: 6 3.757 1.527 0.140 0.535 1.000 0.800 CB 0.932 6 residues pruned to eliminate duplicates Z: 7 10.777 2.030 0.206 0.744 0.833 0.500 N 1.735 8 residues pruned to eliminate duplicates Z: 7 4.359 1.684 0.594 0.287 0.833 0.500 CB 1.011 Z: 6 2.424 1.273 0.260 0.368 1.000 0.600 O 0.778 5 residues pruned to eliminate duplicates Z: 6 2.028 1.553 -0.345 0.251 1.000 0.600 O 1.186 Z: 6 3.349 1.556 0.273 0.351 0.800 0.400 N 1.110 Z: 6 2.908 1.720 -0.179 0.392 0.800 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 11 16.411 2.074 0.546 0.576 0.900 0.600 CB 1.672 11 residues pruned to eliminate duplicates Z: 6 5.301 1.418 0.577 0.453 1.000 0.800 O 1.113 6 residues pruned to eliminate duplicates Z: 9 11.122 1.969 0.856 0.552 0.750 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 8 7.004 1.902 0.455 0.396 0.714 0.571 CB 1.494 8 residues pruned to eliminate duplicates Z: 9 7.335 1.906 0.257 0.451 0.750 0.625 CB 1.517 9 residues pruned to eliminate duplicates Z: 9 4.786 1.745 0.234 0.274 0.750 0.375 N 1.353 9 residues pruned to eliminate duplicates Z: 10 5.727 1.891 0.291 0.371 0.667 0.667 CB 1.348 16 residues pruned to eliminate duplicates Z: 7 3.803 1.382 0.511 0.393 0.833 0.500 N 0.999 Z: 11 4.541 1.711 0.248 0.269 0.700 0.500 N 1.250 95 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 12 E: 9 F: 6 G: 6 H: 11 I: 13 J: 17 CC for partial structure against native data = 15.06 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.434, Connect. = 0.615 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.617, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 980 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.561 1.915 0.209 0.486 0.889 0.556 N 1.571 B: 8 5.319 1.697 0.284 0.208 0.857 0.429 O 1.520 C: 6 5.190 1.898 0.129 0.441 1.000 0.400 CB 1.151 7 residues pruned to eliminate duplicates D: 7 4.350 1.727 0.434 0.378 0.667 0.333 CB 1.225 E: 6 5.186 1.717 0.720 0.432 0.600 0.400 O 1.404 F: 10 12.502 2.000 0.681 0.526 0.778 0.667 O 1.553 G: 13 12.832 1.770 0.238 0.859 1.000 1.000 CB 1.244 H: 13 7.631 1.783 0.428 0.380 0.667 0.500 N 1.475 10 residues pruned to eliminate duplicates I: 11 6.385 1.749 0.300 0.760 1.000 0.800 CB 0.705 J: 11 4.597 1.786 0.426 0.334 0.600 0.300 N 1.141 K: 6 4.732 1.898 0.249 0.310 0.800 0.600 CB 1.378 L: 11 7.919 1.701 0.534 0.472 0.700 0.500 N 1.410 6 residues pruned to eliminate duplicates M: 12 15.583 1.974 0.592 0.558 0.909 0.545 CB 1.554 10 residues pruned to eliminate duplicates 6 1.989 1.704 -0.129 0.380 0.600 0.600 CB 1.135 ? N: 6 9.748 2.168 0.273 0.796 1.000 1.000 CB 1.219 6 residues pruned to eliminate duplicates O: 7 4.935 1.593 0.537 0.379 0.833 0.333 CB 1.123 P: 13 8.601 1.727 0.129 0.834 1.000 0.667 CB 0.955 11 residues pruned to eliminate duplicates Q: 7 4.781 1.574 0.456 0.379 0.833 0.500 CB 1.164 R: 14 12.399 1.676 0.488 0.850 1.000 0.769 CB 1.021 13 residues pruned to eliminate duplicates S: 9 4.446 1.642 0.192 0.292 0.750 0.250 CB 1.352 T: 9 8.484 1.946 0.607 0.679 0.875 0.750 CB 0.929 9 residues pruned to eliminate duplicates U: 6 6.270 1.959 0.423 0.441 0.800 0.400 N 1.335 6 residues pruned to eliminate duplicates V: 7 7.474 1.970 0.430 0.564 0.833 0.833 CB 1.222 7 residues pruned to eliminate duplicates W: 10 8.258 1.845 0.132 0.896 1.000 1.000 CB 0.943 10 residues pruned to eliminate duplicates X: 9 9.293 1.848 0.640 0.545 0.750 0.375 N 1.384 15 residues pruned to eliminate duplicates Y: 8 2.563 1.741 0.191 0.186 0.714 0.429 CB 0.953 8 residues pruned to eliminate duplicates Z: 18 7.392 1.576 0.489 0.443 0.824 0.529 CB 0.983 Z: 11 9.559 1.812 0.687 0.436 0.800 0.700 N 1.320 11 residues pruned to eliminate duplicates Z: 6 7.640 1.926 0.203 0.854 1.000 0.600 CB 1.089 8 residues pruned to eliminate duplicates Z: 8 2.492 1.488 0.339 0.311 0.571 0.286 CB 1.020 Z: 6 3.356 1.452 0.661 0.426 0.600 0.400 N 1.121 Z: 9 6.128 1.910 0.287 0.280 0.750 0.375 N 1.507 9 residues pruned to eliminate duplicates Z: 6 3.264 1.768 0.143 0.186 0.800 0.400 N 1.316 Z: 11 8.425 1.793 0.326 0.876 0.900 0.700 CB 0.904 11 residues pruned to eliminate duplicates Z: 13 9.792 1.823 0.185 0.683 0.833 0.583 CB 1.329 13 residues pruned to eliminate duplicates Z: 7 3.605 1.448 0.395 0.486 0.667 0.333 CB 1.109 Z: 6 2.262 1.138 0.718 0.484 0.600 0.600 N 0.876 Z: 11 11.121 1.809 0.194 0.832 1.000 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 6 3.478 1.469 0.211 0.390 1.000 0.800 CB 0.982 Z: 6 6.556 1.935 -0.090 0.510 1.000 0.600 O 1.648 7 residues pruned to eliminate duplicates 6 1.209 1.390 0.461 0.336 0.400 0.400 CB 0.796 ? Z: 8 4.023 1.808 -0.044 0.352 0.714 0.143 N 1.445 8 residues pruned to eliminate duplicates Z: 6 8.805 1.772 0.429 0.880 1.000 1.000 CB 1.126 Z: 9 3.975 1.446 0.423 0.297 0.750 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 12 13.316 1.732 0.389 0.863 1.000 0.818 N 1.224 11 residues pruned to eliminate duplicates Z: 6 2.552 1.284 0.437 0.482 0.800 0.600 CB 0.787 6 1.060 1.229 0.000 0.297 0.600 0.400 CB 0.807 ? Using tripeptides from previous cycle as seeds Z: 8 6.507 1.566 0.830 0.440 0.857 0.714 CB 1.066 7 residues pruned to eliminate duplicates Z: 7 5.853 1.560 0.685 0.344 0.833 0.333 O 1.291 8 residues pruned to eliminate duplicates Z: 7 6.928 1.543 0.613 0.367 1.000 0.667 N 1.312 Z: 8 7.406 1.850 0.515 0.413 0.714 0.571 CB 1.531 6 residues pruned to eliminate duplicates Z: 7 8.480 1.939 0.370 0.486 1.000 0.667 CB 1.321 7 residues pruned to eliminate duplicates Z: 7 10.696 1.826 0.685 0.383 1.000 0.500 O 1.607 7 residues pruned to eliminate duplicates Z: 6 2.772 1.540 0.213 0.203 1.000 0.200 N 0.944 Z: 6 7.040 1.654 0.525 0.568 1.000 0.600 N 1.168 6 residues pruned to eliminate duplicates Z: 10 11.641 1.928 0.143 0.841 1.000 0.667 O 1.313 10 residues pruned to eliminate duplicates Z: 11 9.299 1.817 0.159 0.853 1.000 0.300 CB 1.032 11 residues pruned to eliminate duplicates Z: 10 8.014 1.818 0.338 0.448 0.778 0.556 O 1.489 10 residues pruned to eliminate duplicates Z: 9 13.730 1.985 0.569 0.829 1.000 0.750 CB 1.173 12 residues pruned to eliminate duplicates Z: 10 10.752 1.910 0.360 0.813 0.889 0.778 CB 1.182 9 residues pruned to eliminate duplicates Z: 11 10.643 1.855 0.283 0.788 1.000 0.900 CB 1.098 11 residues pruned to eliminate duplicates Z: 12 14.198 1.991 0.274 0.757 1.000 0.636 CB 1.342 10 residues pruned to eliminate duplicates Z: 12 10.999 1.911 0.346 0.654 0.909 0.636 CB 1.229 12 residues pruned to eliminate duplicates Z: 14 9.810 1.848 0.145 0.641 0.846 0.385 CB 1.332 14 residues pruned to eliminate duplicates Z: 13 9.298 1.847 0.296 0.657 0.833 0.500 CB 1.163 13 residues pruned to eliminate duplicates Z: 11 9.758 1.718 0.550 0.459 0.900 0.500 N 1.343 11 residues pruned to eliminate duplicates Z: 9 8.234 1.881 0.486 0.563 0.750 0.500 N 1.306 9 residues pruned to eliminate duplicates Z: 8 12.329 1.962 0.267 0.775 0.857 0.429 N 1.715 8 residues pruned to eliminate duplicates Z: 8 9.029 1.943 0.254 0.696 0.714 0.571 N 1.639 8 residues pruned to eliminate duplicates Z: 9 8.872 1.869 0.388 0.567 0.750 0.250 CB 1.511 9 residues pruned to eliminate duplicates Z: 10 13.029 1.850 0.573 0.513 1.000 0.444 CB 1.474 13 residues pruned to eliminate duplicates Z: 7 4.049 1.747 0.242 0.351 0.833 0.500 CB 1.075 Z: 6 3.992 1.718 0.345 0.339 0.800 0.600 N 1.152 Z: 6 3.432 1.612 0.503 0.481 0.800 0.800 CB 0.807 6 residues pruned to eliminate duplicates Z: 12 9.085 1.838 0.579 0.435 0.727 0.545 CB 1.388 12 residues pruned to eliminate duplicates Z: 12 14.129 1.975 0.580 0.535 0.818 0.455 CB 1.612 12 residues pruned to eliminate duplicates Z: 9 8.558 2.067 0.427 0.523 0.750 0.625 CB 1.336 9 residues pruned to eliminate duplicates Z: 12 8.494 1.811 0.469 0.353 0.727 0.545 N 1.552 11 residues pruned to eliminate duplicates Z: 10 5.009 1.378 0.328 0.417 0.889 0.556 N 1.119 8 residues pruned to eliminate duplicates Z: 6 4.176 1.648 0.127 0.385 1.000 1.000 CB 1.136 6 residues pruned to eliminate duplicates Z: 11 7.752 1.840 0.493 0.453 0.600 0.400 N 1.562 15 residues pruned to eliminate duplicates Z: 8 7.772 1.517 0.546 0.574 1.000 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 9 9.837 2.009 0.307 0.487 0.875 0.875 CB 1.534 8 residues pruned to eliminate duplicates Z: 7 4.549 1.608 0.301 0.510 0.833 0.500 N 1.054 9 residues pruned to eliminate duplicates Z: 9 10.068 1.789 0.373 0.573 0.875 0.625 O 1.543 12 residues pruned to eliminate duplicates Z: 8 7.176 1.821 0.034 0.588 1.000 0.571 CB 1.324 8 residues pruned to eliminate duplicates Z: 10 10.971 1.899 0.144 0.632 1.000 0.333 N 1.488 10 residues pruned to eliminate duplicates Z: 7 6.225 1.642 0.395 0.717 0.833 0.500 CB 1.094 6 residues pruned to eliminate duplicates Z: 7 10.911 1.796 0.337 0.764 1.000 0.667 O 1.467 8 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 6 D: 6 E: 7 F: 9 G: 6 H: 12 I: 9 J: 6 K: 13 L: 12 CC for partial structure against native data = 15.27 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.427, Connect. = 0.622 for dens.mod. cycle 1 = 0.300, Contrast = 0.505, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 990 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 7.637 1.947 0.344 0.314 0.818 0.545 CB 1.321 B: 6 5.158 1.849 0.064 0.392 1.000 0.600 O 1.315 C: 8 5.667 1.809 0.219 0.642 0.857 0.714 CB 0.993 D: 12 10.766 1.735 0.336 0.769 0.909 0.636 CB 1.214 E: 11 4.618 1.595 0.294 0.460 0.600 0.500 CB 1.228 F: 13 14.456 1.834 0.223 0.856 1.000 0.917 O 1.372 12 residues pruned to eliminate duplicates G: 6 6.829 1.703 0.989 0.299 0.800 0.600 N 1.410 H: 9 6.784 1.765 0.455 0.396 0.750 0.500 O 1.390 6 residues pruned to eliminate duplicates I: 7 12.578 1.967 0.572 0.745 0.833 0.500 N 1.601 J: 7 7.722 1.666 0.331 0.826 0.833 0.667 CB 1.287 K: 6 5.061 1.788 0.213 0.480 0.800 0.400 CB 1.332 L: 13 7.801 1.831 0.511 0.442 0.667 0.500 CB 1.296 12 residues pruned to eliminate duplicates M: 13 14.475 1.861 0.275 0.841 1.000 0.833 CB 1.313 13 residues pruned to eliminate duplicates N: 6 3.535 1.239 0.316 0.831 1.000 0.600 CB 0.729 O: 10 6.666 1.888 0.096 0.486 0.889 0.444 CB 1.224 8 residues pruned to eliminate duplicates P: 9 4.914 1.864 -0.001 0.566 0.875 0.750 CB 1.000 9 residues pruned to eliminate duplicates Q: 10 9.336 1.875 0.386 0.514 0.889 0.556 CB 1.328 11 residues pruned to eliminate duplicates R: 6 10.087 2.124 0.237 0.750 1.000 1.000 CB 1.373 6 residues pruned to eliminate duplicates S: 10 9.766 1.904 0.122 0.855 1.000 0.889 CB 1.124 6 residues pruned to eliminate duplicates T: 8 7.142 1.789 0.899 0.491 0.714 0.429 N 1.122 U: 12 12.770 1.844 0.172 0.850 1.000 0.727 O 1.320 12 residues pruned to eliminate duplicates V: 7 10.627 1.945 0.156 0.776 1.000 0.667 CB 1.512 7 residues pruned to eliminate duplicates W: 7 4.942 1.677 0.405 0.493 0.833 0.500 O 1.034 X: 8 3.561 1.885 -0.049 0.317 0.857 0.429 CB 1.073 Y: 12 13.887 1.764 0.305 0.875 1.000 0.818 CB 1.322 12 residues pruned to eliminate duplicates Z: 10 12.087 1.880 0.425 0.802 0.889 0.889 CB 1.300 11 residues pruned to eliminate duplicates Z: 8 3.344 1.663 0.834 0.301 0.571 0.571 N 0.905 Z: 9 2.664 1.460 0.512 0.186 0.750 0.500 N 0.829 7 residues pruned to eliminate duplicates Z: 11 7.438 1.752 0.095 0.635 0.800 0.600 N 1.350 11 residues pruned to eliminate duplicates Z: 7 3.379 1.320 0.566 0.635 0.833 0.667 CB 0.705 Z: 10 6.115 1.824 0.368 0.338 0.778 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 7.289 1.907 -0.011 0.803 1.000 0.778 CB 0.989 10 residues pruned to eliminate duplicates Z: 11 8.400 1.795 0.448 0.592 0.900 0.600 CB 1.040 11 residues pruned to eliminate duplicates Z: 7 3.918 1.680 0.407 0.255 0.833 0.333 CB 1.076 5 residues pruned to eliminate duplicates Z: 6 4.980 1.833 0.568 0.461 0.600 0.600 CB 1.343 Z: 10 2.968 1.586 -0.053 0.387 1.000 0.556 CB 0.742 7 residues pruned to eliminate duplicates Z: 6 2.713 1.284 0.315 0.459 0.800 0.600 CB 0.937 Z: 8 5.692 1.720 0.377 0.613 0.714 0.429 CB 1.143 8 residues pruned to eliminate duplicates Z: 7 9.628 1.783 0.644 0.543 0.833 0.667 O 1.542 8 residues pruned to eliminate duplicates Z: 6 2.966 1.725 -0.077 0.294 0.800 0.400 O 1.312 6 1.377 1.322 0.023 0.381 0.600 0.400 N 0.862 ? 7 1.471 1.172 0.169 0.322 0.667 0.333 O 0.800 ? Z: 12 8.892 1.608 0.259 0.794 1.000 0.727 CB 1.023 12 residues pruned to eliminate duplicates Z: 8 3.772 1.483 0.602 0.350 0.714 0.429 CB 0.988 Z: 8 3.491 1.521 0.283 0.323 0.857 0.286 CB 0.959 Z: 11 4.049 1.785 0.392 0.473 0.700 0.500 CB 0.756 10 residues pruned to eliminate duplicates Z: 6 3.201 1.461 0.363 0.351 0.800 0.400 O 1.056 Z: 8 3.119 1.583 0.427 0.320 0.857 0.286 CB 0.743 8 residues pruned to eliminate duplicates Z: 7 6.815 1.761 0.373 0.519 1.000 0.833 CB 1.129 Z: 6 2.772 1.442 0.088 0.508 0.800 0.600 N 0.980 Z: 9 5.878 1.748 0.464 0.549 0.750 0.375 N 1.033 9 residues pruned to eliminate duplicates Z: 7 2.563 1.217 -0.013 0.502 0.833 0.667 O 1.043 6 1.061 1.253 -0.081 0.293 0.600 0.600 O 0.866 ? Z: 7 2.098 1.325 0.069 0.281 0.833 0.500 CB 0.929 Z: 6 3.303 1.199 0.435 0.782 0.800 0.600 O 0.837 Z: 12 10.282 1.680 0.554 0.888 1.000 0.818 CB 0.856 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.735 1.550 0.772 0.458 1.000 1.000 O 1.146 7 residues pruned to eliminate duplicates Z: 10 7.307 1.975 0.344 0.511 0.778 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 9 4.228 1.710 0.480 0.195 0.750 0.375 CB 1.133 9 residues pruned to eliminate duplicates Z: 8 6.016 1.512 0.735 0.420 0.857 0.571 CB 1.099 7 residues pruned to eliminate duplicates Z: 6 4.596 1.584 0.575 0.469 0.800 0.800 N 1.063 5 residues pruned to eliminate duplicates Z: 7 3.784 1.748 0.163 0.370 0.667 0.333 CB 1.311 7 residues pruned to eliminate duplicates Z: 6 2.565 1.584 0.262 0.330 0.600 0.400 N 1.153 Z: 6 3.268 1.399 0.422 0.211 1.000 0.400 O 1.033 6 residues pruned to eliminate duplicates Z: 6 4.598 1.487 0.775 0.398 1.000 0.400 N 0.867 7 residues pruned to eliminate duplicates Z: 8 6.443 1.598 0.514 0.472 0.857 0.286 N 1.209 9 residues pruned to eliminate duplicates Z: 7 7.818 1.674 0.529 0.421 1.000 0.667 CB 1.354 6 residues pruned to eliminate duplicates Z: 7 8.344 1.791 0.443 0.419 1.000 0.333 O 1.435 7 residues pruned to eliminate duplicates Z: 8 7.974 1.855 0.342 0.453 0.857 0.571 O 1.481 8 residues pruned to eliminate duplicates Z: 12 9.721 1.651 0.258 0.613 0.909 0.636 O 1.394 12 residues pruned to eliminate duplicates Z: 8 8.249 2.008 0.075 0.839 1.000 0.714 CB 1.079 8 residues pruned to eliminate duplicates Z: 13 11.048 1.803 0.124 0.818 1.000 0.667 CB 1.194 13 residues pruned to eliminate duplicates Z: 8 7.585 1.990 0.429 0.609 0.714 0.714 CB 1.272 8 residues pruned to eliminate duplicates Z: 11 11.936 1.782 0.508 0.699 1.000 0.600 CB 1.171 11 residues pruned to eliminate duplicates Z: 10 12.592 1.934 0.268 0.707 1.000 0.667 CB 1.418 10 residues pruned to eliminate duplicates Z: 11 12.297 1.933 0.470 0.704 0.900 0.700 CB 1.263 12 residues pruned to eliminate duplicates Z: 12 8.389 1.983 0.202 0.605 0.727 0.545 CB 1.320 12 residues pruned to eliminate duplicates Z: 12 10.419 1.988 0.109 0.730 0.818 0.636 CB 1.417 11 residues pruned to eliminate duplicates Z: 12 9.286 1.987 0.201 0.697 0.818 0.636 CB 1.198 12 residues pruned to eliminate duplicates Z: 10 9.035 1.953 0.096 0.743 1.000 0.556 CB 1.132 10 residues pruned to eliminate duplicates Z: 7 11.081 1.984 0.404 0.672 0.833 0.667 CB 1.663 6 residues pruned to eliminate duplicates Z: 10 8.514 1.435 0.614 0.646 0.889 0.778 N 1.203 11 residues pruned to eliminate duplicates Z: 6 3.893 1.738 0.007 0.340 0.800 0.600 N 1.481 6 residues pruned to eliminate duplicates Z: 14 8.283 1.748 0.334 0.488 0.769 0.615 CB 1.297 14 residues pruned to eliminate duplicates Z: 7 4.442 1.982 0.137 0.358 0.667 0.333 CB 1.407 Z: 6 6.739 1.815 0.061 0.637 1.000 0.800 O 1.377 Z: 8 7.053 1.479 0.567 0.685 1.000 0.571 CB 0.971 6 residues pruned to eliminate duplicates Z: 8 5.914 1.526 0.261 0.757 0.857 0.429 CB 1.079 9 residues pruned to eliminate duplicates Z: 7 7.549 1.651 0.260 0.752 1.000 0.333 O 1.183 7 residues pruned to eliminate duplicates Z: 9 9.262 1.715 0.334 0.740 1.000 0.625 N 1.155 12 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 13 B: 6 C: 6 D: 8 E: 8 F: 9 G: 8 H: 12 I: 15 J: 11 CC for partial structure against native data = 16.25 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.439, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.648 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.698 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.704 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.713 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.714 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.716 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1017 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 2.781 1.571 0.505 0.173 0.571 0.429 N 1.156 B: 12 9.736 1.809 0.126 0.764 1.000 0.636 CB 1.140 C: 11 4.965 1.514 0.585 0.366 0.700 0.300 CB 1.079 D: 6 8.882 2.077 0.147 0.664 0.800 0.800 O 1.790 E: 12 12.313 1.812 0.226 0.772 0.909 0.545 CB 1.445 F: 9 4.490 1.484 0.373 0.404 0.875 0.500 CB 0.985 G: 6 4.226 1.702 0.119 0.644 0.800 0.600 O 1.084 6 residues pruned to eliminate duplicates H: 11 10.451 1.748 0.363 0.806 0.900 0.800 CB 1.180 11 residues pruned to eliminate duplicates I: 10 11.892 1.913 0.310 0.778 1.000 0.778 CB 1.238 11 residues pruned to eliminate duplicates J: 6 6.087 1.797 0.107 0.825 1.000 0.600 O 1.033 6 residues pruned to eliminate duplicates K: 8 10.789 1.930 0.189 0.716 1.000 0.714 CB 1.460 6 residues pruned to eliminate duplicates L: 9 7.645 1.726 0.391 0.605 0.750 0.500 O 1.359 M: 7 4.928 1.555 0.448 0.477 0.667 0.667 N 1.372 N: 10 6.047 1.856 0.482 0.365 0.667 0.111 CB 1.271 O: 9 4.004 1.618 0.129 0.274 0.750 0.375 CB 1.335 9 residues pruned to eliminate duplicates P: 8 7.674 1.698 0.933 0.388 0.714 0.429 O 1.394 Q: 8 6.373 1.803 -0.176 0.727 1.000 0.857 CB 1.321 7 residues pruned to eliminate duplicates R: 6 2.295 1.669 -0.088 0.281 0.800 0.400 CB 1.078 6 residues pruned to eliminate duplicates S: 12 6.249 1.699 0.295 0.283 0.818 0.364 N 1.337 8 residues pruned to eliminate duplicates T: 14 15.333 1.680 0.462 0.861 1.000 0.846 O 1.273 12 residues pruned to eliminate duplicates U: 6 4.293 1.474 0.204 0.614 1.000 0.600 CB 0.971 V: 6 3.198 1.634 0.013 0.480 1.000 0.600 CB 0.882 W: 9 3.392 1.391 0.442 0.185 0.875 0.375 CB 0.997 X: 8 2.443 1.652 0.094 0.384 0.571 0.571 N 1.012 3 residues pruned to eliminate duplicates Y: 6 5.264 1.605 0.250 0.804 1.000 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 8 4.793 1.369 0.115 0.549 1.000 0.571 CB 1.131 Z: 7 7.393 1.996 0.075 0.684 1.000 0.667 CB 1.187 Z: 9 8.176 1.640 0.623 0.445 0.875 0.500 N 1.314 10 residues pruned to eliminate duplicates Z: 6 4.215 1.579 0.088 0.763 1.000 0.800 N 0.868 Z: 6 2.756 1.343 0.150 0.707 1.000 0.600 O 0.661 6 residues pruned to eliminate duplicates Z: 10 7.222 1.833 0.247 0.430 0.778 0.333 CB 1.457 11 residues pruned to eliminate duplicates Z: 8 5.565 1.952 0.272 0.422 0.857 0.571 CB 1.072 Z: 7 4.351 1.403 0.463 0.595 0.833 0.500 O 0.948 Z: 6 4.607 1.530 0.042 0.834 1.000 1.000 CB 0.969 6 residues pruned to eliminate duplicates Z: 7 4.248 1.737 0.164 0.505 0.833 0.500 CB 1.024 Z: 8 3.718 1.659 0.464 0.281 0.714 0.286 CB 1.038 Z: 8 3.039 1.678 0.239 0.389 0.857 0.571 CB 0.726 Z: 10 5.345 1.699 0.309 0.332 0.778 0.444 CB 1.238 10 residues pruned to eliminate duplicates Z: 7 7.830 1.929 0.204 0.692 1.000 0.833 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 7.622 1.664 0.315 0.641 1.000 0.333 CB 1.247 Z: 6 3.756 1.380 0.351 0.504 0.800 0.600 CB 1.122 Z: 7 9.575 1.742 0.471 0.526 1.000 0.500 O 1.487 8 residues pruned to eliminate duplicates Z: 6 3.248 1.433 1.053 0.295 0.600 0.400 CB 1.035 Z: 10 4.228 1.543 0.557 0.297 0.667 0.333 CB 1.104 4 residues pruned to eliminate duplicates Z: 6 7.127 1.544 0.224 0.772 1.000 1.000 O 1.326 Z: 6 3.104 1.219 0.194 0.635 1.000 0.600 O 0.840 Z: 12 6.122 1.673 0.539 0.764 0.636 0.455 CB 0.891 12 residues pruned to eliminate duplicates Z: 6 3.109 1.375 0.560 0.426 0.800 0.400 N 0.875 Z: 6 5.466 1.657 0.124 0.760 0.800 0.600 O 1.302 5 residues pruned to eliminate duplicates Z: 6 3.260 1.646 0.417 0.314 0.800 0.400 N 0.959 Z: 7 3.637 1.581 0.182 0.382 1.000 0.667 N 0.901 Z: 7 3.743 1.666 0.319 0.409 0.667 0.500 CB 1.147 Using tripeptides from previous cycle as seeds Z: 7 6.043 1.740 0.469 0.568 0.833 0.333 O 1.084 7 residues pruned to eliminate duplicates Z: 14 11.661 1.764 0.111 0.739 1.000 0.615 O 1.332 14 residues pruned to eliminate duplicates Z: 9 7.656 1.723 0.200 0.570 1.000 0.750 N 1.223 8 residues pruned to eliminate duplicates Z: 13 17.527 1.972 0.265 0.787 1.000 0.667 O 1.575 14 residues pruned to eliminate duplicates Z: 12 14.261 1.905 0.190 0.837 1.000 1.000 CB 1.419 12 residues pruned to eliminate duplicates Z: 12 14.628 1.964 0.251 0.826 1.000 0.818 CB 1.354 12 residues pruned to eliminate duplicates Z: 17 12.633 1.719 0.400 0.530 1.000 0.562 CB 1.273 17 residues pruned to eliminate duplicates Z: 14 8.147 1.866 0.077 0.647 0.846 0.692 CB 1.158 14 residues pruned to eliminate duplicates Z: 17 11.870 1.734 0.199 0.559 1.000 0.625 CB 1.347 17 residues pruned to eliminate duplicates Z: 16 8.554 1.720 0.138 0.606 0.867 0.800 CB 1.176 16 residues pruned to eliminate duplicates Z: 6 3.420 1.835 0.456 0.425 0.600 0.200 O 1.031 6 residues pruned to eliminate duplicates Z: 6 2.774 1.703 -0.094 0.458 0.800 0.600 N 1.050 6 residues pruned to eliminate duplicates Z: 7 4.048 1.710 0.127 0.410 0.833 0.500 N 1.131 7 residues pruned to eliminate duplicates Z: 7 3.479 1.592 0.396 0.307 0.667 0.167 CB 1.188 8 residues pruned to eliminate duplicates Z: 11 5.028 1.698 0.139 0.399 0.800 0.500 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 2.760 1.664 0.045 0.391 0.800 0.400 O 0.996 5 residues pruned to eliminate duplicates Z: 6 6.873 1.454 0.557 0.824 1.000 0.600 N 1.025 4 residues pruned to eliminate duplicates Z: 9 6.348 1.616 0.710 0.388 1.000 0.500 N 0.914 9 residues pruned to eliminate duplicates Z: 7 10.048 1.817 0.719 0.477 1.000 0.333 N 1.343 8 residues pruned to eliminate duplicates Z: 9 6.440 1.596 0.726 0.412 0.875 0.375 N 1.036 9 residues pruned to eliminate duplicates Z: 9 8.097 1.617 0.685 0.531 1.000 0.875 N 1.019 9 residues pruned to eliminate duplicates Z: 9 9.756 1.693 0.411 0.511 1.000 0.625 N 1.428 9 residues pruned to eliminate duplicates Z: 8 10.061 1.884 0.383 0.478 1.000 0.571 CB 1.491 11 residues pruned to eliminate duplicates Z: 9 6.798 1.760 0.205 0.509 0.875 0.750 CB 1.284 8 residues pruned to eliminate duplicates Z: 7 6.833 1.891 0.384 0.340 0.833 0.500 CB 1.524 7 residues pruned to eliminate duplicates Z: 8 8.265 1.842 0.536 0.393 0.857 0.286 O 1.443 8 residues pruned to eliminate duplicates Z: 6 4.163 1.705 0.212 0.249 1.000 0.000 CB 1.202 Z: 11 6.751 1.561 0.271 0.429 0.900 0.400 O 1.287 17 residues pruned to eliminate duplicates Z: 7 11.115 1.754 0.584 0.641 1.000 1.000 O 1.432 Z: 10 6.628 1.865 0.614 0.528 0.556 0.333 CB 1.285 10 residues pruned to eliminate duplicates Z: 9 6.123 1.451 0.197 0.606 1.000 0.750 CB 1.128 9 residues pruned to eliminate duplicates Z: 10 8.744 1.843 0.228 0.539 0.889 0.556 N 1.394 10 residues pruned to eliminate duplicates Z: 7 5.643 1.499 0.490 0.532 1.000 0.833 CB 0.999 Z: 6 3.875 1.498 0.425 0.601 0.800 0.600 N 0.922 6 residues pruned to eliminate duplicates Z: 8 3.033 1.796 0.092 0.406 0.571 0.571 CB 1.129 Z: 6 2.654 1.623 0.392 0.402 0.800 0.600 CB 0.728 14 residues pruned to eliminate duplicates Z: 6 5.731 1.706 0.591 0.539 0.800 0.600 CB 1.136 8 residues pruned to eliminate duplicates Z: 6 8.599 1.450 0.642 0.817 1.000 0.800 N 1.227 Z: 7 2.290 1.648 0.337 0.190 0.500 0.000 CB 1.230 Z: 7 3.873 1.798 0.228 0.411 0.667 0.500 CB 1.180 Z: 6 3.466 1.860 0.355 0.280 0.800 0.000 CB 0.986 6 residues pruned to eliminate duplicates Z: 6 2.721 1.899 0.131 0.287 0.800 0.600 CB 0.901 7 residues pruned to eliminate duplicates Z: 11 8.902 1.824 0.298 0.592 0.800 0.300 N 1.361 9 residues pruned to eliminate duplicates Z: 6 4.890 1.539 0.703 0.444 0.800 0.400 N 1.104 6 residues pruned to eliminate duplicates Z: 14 9.428 1.751 0.089 0.565 1.000 0.462 N 1.288 14 residues pruned to eliminate duplicates Z: 14 8.274 1.805 0.054 0.474 0.923 0.385 N 1.341 14 residues pruned to eliminate duplicates Z: 12 9.358 1.827 0.310 0.554 0.818 0.455 N 1.367 12 residues pruned to eliminate duplicates Z: 6 4.519 1.797 0.281 0.562 0.600 0.400 O 1.378 6 residues pruned to eliminate duplicates Z: 10 7.891 1.850 0.182 0.529 0.778 0.333 N 1.503 10 residues pruned to eliminate duplicates Z: 11 5.080 1.701 0.493 0.431 0.600 0.400 N 1.132 11 residues pruned to eliminate duplicates Z: 13 8.101 1.744 0.182 0.601 0.917 0.500 O 1.124 8 residues pruned to eliminate duplicates 95 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 12 D: 8 E: 7 F: 8 G: 11 H: 15 I: 13 CC for partial structure against native data = 14.19 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.430, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.651 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.617, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.619, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.619, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1006 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.351 1.771 0.031 0.449 0.857 0.429 CB 0.852 B: 8 9.387 1.835 0.473 0.556 0.857 0.571 CB 1.450 C: 13 12.946 1.808 0.116 0.865 1.000 0.917 N 1.357 D: 8 4.429 1.522 0.289 0.437 0.714 0.571 N 1.275 E: 9 8.084 1.806 0.564 0.690 1.000 0.750 CB 0.851 8 residues pruned to eliminate duplicates F: 6 6.598 1.736 0.251 0.694 0.800 0.800 CB 1.423 G: 7 7.643 1.975 -0.019 0.871 1.000 0.833 CB 1.175 H: 6 7.132 2.058 -0.039 0.692 1.000 0.600 CB 1.353 I: 8 11.820 1.749 0.635 0.489 1.000 0.571 CB 1.579 J: 14 12.802 1.818 0.132 0.830 1.000 0.769 CB 1.297 13 residues pruned to eliminate duplicates K: 7 8.541 1.944 0.287 0.782 0.833 0.833 CB 1.305 6 residues pruned to eliminate duplicates L: 14 13.921 1.800 0.213 0.793 1.000 0.538 CB 1.368 14 residues pruned to eliminate duplicates M: 9 6.353 1.692 0.291 0.440 0.750 0.625 O 1.458 N: 6 9.271 2.128 0.058 0.819 1.000 1.000 CB 1.396 7 residues pruned to eliminate duplicates O: 9 9.570 1.918 0.544 0.601 0.750 0.750 CB 1.383 7 residues pruned to eliminate duplicates P: 7 8.152 1.957 0.266 0.508 1.000 0.333 CB 1.333 7 residues pruned to eliminate duplicates Q: 8 5.562 1.618 0.911 0.294 0.714 0.286 N 1.198 R: 6 5.065 1.592 0.683 0.558 0.800 0.400 N 0.998 S: 10 8.347 1.682 0.889 0.441 0.667 0.333 CB 1.397 T: 10 5.767 1.852 0.119 0.385 0.778 0.556 O 1.347 U: 9 6.584 1.737 0.551 0.497 0.750 0.500 CB 1.156 10 residues pruned to eliminate duplicates V: 8 3.069 1.432 0.423 0.397 0.714 0.429 CB 0.889 W: 9 6.945 1.930 0.405 0.392 0.750 0.500 CB 1.353 X: 6 6.058 1.709 0.086 0.775 1.000 0.800 O 1.145 Y: 6 2.603 1.780 0.494 0.408 0.600 0.400 CB 0.803 Z: 8 6.771 1.758 0.313 0.521 0.857 0.714 CB 1.267 Z: 6 4.517 1.766 0.025 0.427 1.000 1.000 N 1.203 6 residues pruned to eliminate duplicates Z: 6 4.910 1.445 0.560 0.771 1.000 0.600 N 0.767 6 residues pruned to eliminate duplicates Z: 8 3.769 1.619 0.679 0.385 0.571 0.286 CB 1.036 Z: 7 4.188 1.689 0.113 0.715 1.000 0.833 O 0.749 7 residues pruned to eliminate duplicates Z: 8 9.825 1.848 0.447 0.724 1.000 0.857 CB 1.135 7 residues pruned to eliminate duplicates Z: 8 3.777 1.821 -0.282 0.484 0.857 0.429 O 1.296 Z: 15 11.681 1.741 0.343 0.636 0.929 0.857 CB 1.265 15 residues pruned to eliminate duplicates Z: 8 4.904 1.738 0.061 0.568 0.714 0.429 CB 1.318 8 residues pruned to eliminate duplicates Z: 7 5.138 1.695 0.095 0.566 1.000 0.667 CB 1.060 7 residues pruned to eliminate duplicates Z: 9 5.632 1.576 0.214 0.571 0.750 0.625 CB 1.295 Z: 6 3.431 1.673 0.147 0.258 0.800 0.400 CB 1.319 Z: 7 5.849 1.578 0.398 0.734 0.833 0.833 N 1.052 Z: 9 6.431 1.729 0.644 0.439 0.750 0.250 N 1.136 Z: 14 11.887 1.832 0.177 0.685 0.923 0.923 CB 1.398 14 residues pruned to eliminate duplicates Z: 8 2.972 1.329 0.472 0.296 0.714 0.571 N 1.009 Z: 6 5.155 1.472 0.406 0.634 0.800 0.400 CB 1.228 Z: 12 5.901 1.622 0.325 0.492 0.818 0.455 CB 1.020 Z: 6 4.695 1.385 0.245 0.767 1.000 0.600 N 0.961 Z: 7 4.207 1.598 -0.084 0.391 1.000 0.500 O 1.318 Z: 9 4.325 1.159 0.822 0.378 0.875 0.500 N 0.942 Z: 8 2.132 1.302 0.228 0.264 0.714 0.429 N 0.923 Z: 6 2.717 1.533 0.249 0.328 0.800 0.400 N 0.959 Z: 8 3.862 1.427 0.158 0.458 0.857 0.429 CB 1.076 Z: 8 2.855 1.785 -0.187 0.403 0.714 0.429 O 1.152 9 residues pruned to eliminate duplicates Z: 6 2.145 1.244 0.268 0.320 0.800 0.600 CB 0.927 7 1.765 1.287 0.223 0.371 0.667 0.500 N 0.789 ? Using tripeptides from previous cycle as seeds Z: 6 4.761 1.685 0.421 0.439 0.800 0.400 N 1.184 6 residues pruned to eliminate duplicates Z: 14 9.639 1.773 0.161 0.661 0.846 0.692 CB 1.323 14 residues pruned to eliminate duplicates Z: 8 4.541 1.748 0.239 0.481 0.714 0.286 CB 1.131 8 residues pruned to eliminate duplicates Z: 11 7.866 1.728 0.438 0.427 0.900 0.400 N 1.200 11 residues pruned to eliminate duplicates Z: 10 9.771 1.837 0.320 0.699 1.000 0.778 CB 1.120 10 residues pruned to eliminate duplicates Z: 11 12.244 1.895 0.323 0.763 1.000 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 13 8.324 1.766 0.074 0.605 0.833 0.667 CB 1.376 13 residues pruned to eliminate duplicates Z: 10 8.075 1.860 0.036 0.753 0.889 0.889 CB 1.254 10 residues pruned to eliminate duplicates Z: 14 7.373 1.786 0.033 0.675 0.769 0.538 O 1.227 14 residues pruned to eliminate duplicates Z: 13 7.109 1.658 0.442 0.637 0.667 0.417 O 1.133 13 residues pruned to eliminate duplicates Z: 13 11.892 1.854 0.281 0.758 0.917 0.667 CB 1.254 13 residues pruned to eliminate duplicates Z: 14 11.887 1.757 0.195 0.767 0.923 0.692 N 1.342 14 residues pruned to eliminate duplicates Z: 6 2.021 1.571 0.014 0.294 0.600 0.400 N 1.192 6 residues pruned to eliminate duplicates Z: 7 4.642 1.843 0.212 0.458 0.833 0.667 CB 1.063 6 residues pruned to eliminate duplicates Z: 7 10.360 1.638 0.463 0.765 1.000 0.667 N 1.395 7 residues pruned to eliminate duplicates Z: 7 6.178 1.586 0.555 0.628 0.833 0.333 N 1.089 7 residues pruned to eliminate duplicates Z: 6 8.489 1.715 0.433 0.787 1.000 0.400 N 1.200 6 residues pruned to eliminate duplicates Z: 9 7.185 1.813 0.474 0.397 0.875 0.500 N 1.211 9 residues pruned to eliminate duplicates Z: 8 6.343 1.634 0.853 0.411 0.714 0.286 O 1.216 8 residues pruned to eliminate duplicates Z: 10 5.886 1.695 0.820 0.365 0.778 0.667 N 0.946 10 residues pruned to eliminate duplicates Z: 10 7.047 1.564 0.640 0.397 0.889 0.556 N 1.149 Z: 8 8.012 1.717 0.678 0.531 0.714 0.571 CB 1.428 Z: 7 9.254 1.831 0.462 0.661 1.000 0.833 CB 1.215 8 residues pruned to eliminate duplicates Z: 8 6.648 1.738 0.303 0.502 0.857 0.571 CB 1.292 8 residues pruned to eliminate duplicates Z: 7 9.732 1.794 0.473 0.649 0.833 0.833 CB 1.570 7 residues pruned to eliminate duplicates Z: 7 9.167 1.973 0.320 0.604 0.833 0.500 CB 1.562 7 residues pruned to eliminate duplicates Z: 8 8.808 1.895 0.236 0.785 1.000 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 6 8.204 2.031 0.355 0.388 1.000 0.600 CB 1.502 Z: 9 9.485 1.870 0.444 0.444 0.875 0.625 CB 1.502 31 residues pruned to eliminate duplicates Z: 6 3.802 1.500 0.711 0.349 0.800 0.600 CB 0.975 Z: 8 6.988 1.324 0.825 0.694 0.857 0.286 N 1.067 6 residues pruned to eliminate duplicates Z: 7 3.990 1.597 0.072 0.524 1.000 0.833 CB 0.929 Z: 6 4.076 1.544 0.848 0.572 0.600 0.400 CB 0.993 6 residues pruned to eliminate duplicates Z: 11 6.194 1.809 0.249 0.384 0.700 0.200 O 1.401 Z: 7 3.395 1.650 0.105 0.477 0.667 0.500 O 1.167 7 residues pruned to eliminate duplicates Z: 10 4.562 1.885 -0.161 0.446 0.778 0.111 N 1.306 10 residues pruned to eliminate duplicates Z: 14 8.704 1.708 0.214 0.463 0.923 0.462 N 1.310 12 residues pruned to eliminate duplicates Z: 6 4.790 1.529 0.199 0.738 0.800 0.400 O 1.179 Z: 6 3.366 1.369 0.531 0.662 1.000 0.400 O 0.618 7 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 12 D: 6 E: 14 F: 7 G: 7 H: 9 I: 8 J: 13 CC for partial structure against native data = 12.66 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.437, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 973 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.148 1.614 0.272 0.507 0.800 0.600 N 1.121 B: 6 8.073 1.852 0.146 0.866 1.000 1.000 CB 1.246 C: 10 6.307 1.878 -0.089 0.704 0.889 0.778 O 1.148 D: 7 6.896 1.814 0.213 0.632 1.000 0.833 CB 1.130 E: 9 8.657 1.874 0.509 0.529 0.750 0.750 CB 1.403 F: 6 6.610 1.673 0.851 0.544 0.800 0.800 CB 1.143 G: 6 6.527 1.771 0.089 0.565 1.000 0.600 CB 1.422 H: 9 6.296 1.519 0.565 0.753 0.875 0.625 CB 0.854 I: 14 11.656 1.881 0.014 0.826 1.000 0.769 CB 1.278 J: 12 12.170 1.837 0.357 0.793 1.000 0.818 CB 1.138 12 residues pruned to eliminate duplicates K: 6 7.346 1.585 0.659 0.821 0.800 0.800 O 1.181 L: 7 8.015 2.015 0.014 0.669 0.833 0.667 O 1.645 8 residues pruned to eliminate duplicates M: 6 2.134 1.819 0.285 0.364 0.400 0.400 CB 1.182 6 residues pruned to eliminate duplicates N: 6 6.969 1.835 -0.014 0.859 1.000 0.800 CB 1.267 6 residues pruned to eliminate duplicates O: 8 3.590 1.869 -0.044 0.576 0.571 0.571 CB 1.235 8 residues pruned to eliminate duplicates P: 8 9.760 1.990 0.396 0.789 0.857 0.857 CB 1.202 7 residues pruned to eliminate duplicates Q: 6 2.812 1.577 -0.248 0.697 1.000 0.600 O 0.886 6 residues pruned to eliminate duplicates R: 6 3.339 1.515 0.580 0.342 0.800 0.600 N 0.925 S: 6 2.328 1.521 -0.081 0.544 0.600 0.400 N 1.189 T: 6 3.279 1.352 0.343 0.451 0.800 0.400 O 1.061 U: 8 7.190 1.787 0.181 0.782 1.000 0.571 O 1.004 7 residues pruned to eliminate duplicates V: 6 5.303 1.727 0.557 0.416 0.800 0.400 CB 1.204 6 residues pruned to eliminate duplicates W: 12 10.028 1.834 0.105 0.805 1.000 0.909 CB 1.143 11 residues pruned to eliminate duplicates X: 11 11.962 1.793 0.403 0.792 0.900 0.600 CB 1.293 11 residues pruned to eliminate duplicates Y: 7 8.362 2.024 0.380 0.465 1.000 0.667 CB 1.267 7 residues pruned to eliminate duplicates 6 1.092 1.604 0.327 0.276 0.600 0.400 CB 0.492 ? 6 1.887 1.840 0.083 0.578 0.800 0.600 CB 0.491 ? Z: 7 5.788 1.966 0.143 0.546 0.833 0.833 CB 1.205 Z: 7 7.248 1.625 0.322 0.689 1.000 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 3.659 1.670 -0.197 0.620 0.800 0.800 CB 1.362 5 residues pruned to eliminate duplicates Z: 8 10.336 1.519 0.879 0.801 1.000 0.714 N 1.053 Z: 14 13.006 1.809 0.320 0.833 0.923 0.462 CB 1.227 14 residues pruned to eliminate duplicates Z: 8 5.816 1.651 0.563 0.567 0.857 0.571 CB 0.932 Z: 9 7.255 1.588 0.720 0.466 0.875 0.375 N 1.111 9 residues pruned to eliminate duplicates Z: 6 4.357 1.648 0.099 0.805 0.800 0.600 O 1.031 6 residues pruned to eliminate duplicates Z: 6 7.813 1.724 0.629 0.733 0.800 0.600 O 1.261 6 residues pruned to eliminate duplicates Z: 6 3.015 1.320 0.529 0.336 0.800 0.600 N 0.999 8 1.874 1.561 0.101 0.166 0.714 0.286 N 0.866 ? Z: 7 3.816 1.208 0.209 0.626 1.000 0.667 CB 0.947 Z: 13 7.650 1.806 0.226 0.770 1.000 0.667 CB 0.786 13 residues pruned to eliminate duplicates Z: 7 3.206 1.578 0.251 0.484 0.833 0.333 CB 0.809 Z: 11 8.011 1.711 0.459 0.776 0.900 0.800 CB 0.883 11 residues pruned to eliminate duplicates Z: 7 9.654 1.664 0.657 0.696 1.000 0.667 N 1.195 7 residues pruned to eliminate duplicates Z: 9 3.080 1.437 0.106 0.304 0.875 0.625 CB 0.975 Z: 7 3.556 1.661 0.502 0.248 0.667 0.333 CB 1.166 Z: 6 4.728 1.597 0.041 0.839 1.000 0.800 O 0.950 6 residues pruned to eliminate duplicates Z: 13 4.208 1.511 0.377 0.307 0.750 0.250 CB 0.964 6 1.448 1.402 0.258 0.248 0.600 0.400 CB 0.818 ? Z: 6 3.813 1.640 0.527 0.100 0.800 0.000 CB 1.418 Using tripeptides from previous cycle as seeds Z: 6 2.008 1.519 0.305 0.405 0.800 0.400 O 0.626 Z: 8 6.004 2.039 0.215 0.443 0.857 0.571 CB 1.133 18 residues pruned to eliminate duplicates Z: 6 3.070 1.539 0.045 0.463 0.800 0.600 O 1.108 6 residues pruned to eliminate duplicates Z: 7 6.750 2.056 0.551 0.375 0.667 0.333 CB 1.482 8 residues pruned to eliminate duplicates Z: 7 6.157 1.528 0.616 0.399 1.000 0.500 N 1.132 4 residues pruned to eliminate duplicates Z: 6 2.366 1.384 1.106 0.293 0.400 0.000 O 1.144 Z: 6 2.341 1.402 0.725 0.147 0.600 0.400 O 1.115 4 residues pruned to eliminate duplicates Z: 7 4.497 1.674 0.397 0.327 0.667 0.333 N 1.424 7 residues pruned to eliminate duplicates Z: 7 4.907 1.483 0.436 0.497 0.833 0.333 CB 1.132 Z: 6 3.169 1.572 -0.054 0.443 1.000 0.800 N 1.011 Z: 8 3.004 1.463 0.079 0.400 0.714 0.571 N 1.119 Z: 12 8.656 1.680 0.193 0.715 0.818 0.545 N 1.310 12 residues pruned to eliminate duplicates Z: 6 2.341 1.772 -0.010 0.691 0.800 0.400 CB 0.626 6 residues pruned to eliminate duplicates Z: 17 4.690 1.504 0.163 0.333 0.750 0.375 N 1.073 17 residues pruned to eliminate duplicates Z: 17 7.785 1.720 0.001 0.599 0.938 0.688 CB 1.098 16 residues pruned to eliminate duplicates Z: 10 11.772 1.819 0.169 0.773 1.000 0.889 CB 1.449 10 residues pruned to eliminate duplicates Z: 14 11.512 1.889 0.198 0.692 1.000 0.615 CB 1.183 14 residues pruned to eliminate duplicates Z: 15 12.964 1.791 0.162 0.844 1.000 0.786 CB 1.239 16 residues pruned to eliminate duplicates Z: 13 11.411 1.860 0.335 0.772 0.833 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 15 9.314 1.694 0.241 0.700 0.929 0.500 CB 1.062 15 residues pruned to eliminate duplicates Z: 8 6.097 1.722 0.106 0.675 0.857 0.714 O 1.201 8 residues pruned to eliminate duplicates Z: 6 3.338 1.920 0.162 0.537 0.600 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 7 5.054 1.872 0.111 0.504 0.833 0.667 CB 1.185 6 residues pruned to eliminate duplicates Z: 6 10.989 1.795 0.802 0.708 1.000 0.400 N 1.257 6 residues pruned to eliminate duplicates Z: 11 7.347 1.548 0.646 0.440 0.900 0.200 N 1.078 11 residues pruned to eliminate duplicates Z: 9 7.980 1.603 0.550 0.711 0.750 0.375 N 1.250 9 residues pruned to eliminate duplicates Z: 6 9.929 1.866 0.778 0.699 0.800 0.600 O 1.396 12 residues pruned to eliminate duplicates Z: 8 9.614 1.514 0.695 0.850 1.000 1.000 N 1.049 8 residues pruned to eliminate duplicates Z: 9 5.871 1.893 0.129 0.450 1.000 0.375 CB 1.022 8 residues pruned to eliminate duplicates Z: 6 3.962 1.640 0.922 0.461 0.600 0.400 CB 0.975 Z: 10 9.685 1.501 0.599 0.750 1.000 0.333 N 1.076 Z: 10 8.070 1.475 0.623 0.727 0.889 0.333 N 1.030 10 residues pruned to eliminate duplicates Z: 8 6.070 1.533 0.536 0.531 0.857 0.286 CB 1.103 8 residues pruned to eliminate duplicates Z: 12 6.890 1.663 0.480 0.491 0.727 0.182 CB 1.171 Z: 6 6.211 1.588 0.642 0.700 0.800 0.200 N 1.109 Z: 8 2.745 1.821 -0.092 0.215 0.714 0.286 CB 1.228 Z: 10 7.029 1.969 -0.108 0.492 0.889 0.333 N 1.513 8 residues pruned to eliminate duplicates Z: 6 4.667 1.613 0.411 0.606 0.800 0.600 CB 1.037 Z: 6 7.295 1.758 0.113 0.809 1.000 0.800 O 1.273 9 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 6 B: 13 C: 7 D: 7 E: 14 F: 8 G: 9 H: 10 I: 13 J: 6 CC for partial structure against native data = 13.67 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.430, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.652 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 999 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.634 1.712 0.205 0.452 0.800 0.800 N 1.319 B: 7 6.896 1.561 0.558 0.587 0.833 0.500 N 1.277 6 residues pruned to eliminate duplicates C: 9 7.675 1.987 0.268 0.656 0.750 0.625 CB 1.243 D: 10 4.864 1.866 0.113 0.555 0.556 0.444 CB 1.332 E: 15 12.530 1.806 0.261 0.771 1.000 0.714 CB 1.157 F: 12 13.502 1.919 0.201 0.849 1.000 0.818 CB 1.309 13 residues pruned to eliminate duplicates G: 14 10.668 1.855 0.174 0.818 0.923 0.692 CB 1.117 14 residues pruned to eliminate duplicates H: 8 6.389 1.948 -0.161 0.685 0.857 0.714 CB 1.456 9 residues pruned to eliminate duplicates I: 6 5.244 1.836 0.094 0.476 0.800 0.600 O 1.496 J: 6 6.173 1.540 0.158 0.750 1.000 0.800 O 1.238 K: 7 3.718 1.822 0.435 0.401 0.833 0.667 CB 0.773 7 residues pruned to eliminate duplicates L: 8 2.614 1.812 0.159 0.289 0.714 0.429 CB 0.834 7 residues pruned to eliminate duplicates M: 7 3.670 1.676 0.059 0.587 0.833 0.667 N 0.931 6 residues pruned to eliminate duplicates N: 11 5.214 1.583 0.085 0.400 0.900 0.700 CB 1.186 13 residues pruned to eliminate duplicates 8 1.876 1.557 0.312 0.297 0.571 0.286 CB 0.762 ? O: 8 6.127 1.850 0.064 0.544 1.000 0.571 CB 1.127 P: 10 8.695 1.861 0.240 0.679 0.889 0.667 CB 1.199 Q: 9 8.541 1.912 0.355 0.717 0.875 0.500 CB 1.094 9 residues pruned to eliminate duplicates R: 8 7.127 1.897 0.328 0.607 0.714 0.714 CB 1.352 9 residues pruned to eliminate duplicates S: 14 11.419 1.918 0.031 0.773 1.000 0.846 CB 1.257 14 residues pruned to eliminate duplicates T: 8 6.756 1.518 0.565 0.339 1.000 0.429 O 1.281 U: 6 3.056 1.410 0.738 0.402 0.800 0.600 CB 0.772 V: 9 10.624 1.567 0.968 0.725 0.875 0.625 N 1.136 W: 7 3.553 1.689 0.024 0.573 0.833 0.333 O 0.938 X: 13 7.350 1.817 0.481 0.312 0.750 0.500 CB 1.294 20 residues pruned to eliminate duplicates Y: 14 13.184 1.897 0.076 0.820 0.923 0.846 CB 1.470 14 residues pruned to eliminate duplicates Z: 6 4.029 1.731 0.187 0.498 0.800 0.400 N 1.099 Z: 8 3.610 1.510 0.423 0.299 0.714 0.429 CB 1.113 Z: 11 6.757 1.769 0.328 0.475 0.800 0.500 CB 1.166 11 residues pruned to eliminate duplicates Z: 8 7.584 1.964 0.050 0.595 1.000 0.429 CB 1.269 8 residues pruned to eliminate duplicates 6 1.645 1.679 0.008 0.447 1.000 0.400 CB 0.459 ? Z: 7 4.188 1.620 0.375 0.383 0.833 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 10 2.935 1.728 0.167 0.240 0.667 0.333 CB 0.983 Z: 6 3.752 1.759 0.258 0.602 0.800 0.600 CB 0.860 6 residues pruned to eliminate duplicates Z: 6 3.778 1.748 -0.291 0.794 1.000 0.800 CB 1.054 Z: 6 3.109 1.918 0.062 0.394 0.800 0.400 CB 0.955 Z: 9 3.921 1.425 0.337 0.370 0.750 0.250 CB 1.115 Z: 10 12.184 1.958 0.351 0.753 1.000 0.556 CB 1.226 10 residues pruned to eliminate duplicates Z: 13 8.094 1.688 0.341 0.423 0.917 0.333 CB 1.219 12 residues pruned to eliminate duplicates Z: 13 7.108 1.746 0.700 0.675 0.750 0.417 CB 0.784 13 residues pruned to eliminate duplicates Z: 9 10.333 1.561 0.934 0.715 1.000 0.500 N 0.996 9 residues pruned to eliminate duplicates Z: 18 7.265 1.670 0.241 0.587 0.824 0.471 CB 0.950 18 residues pruned to eliminate duplicates Z: 8 4.242 1.596 0.405 0.299 0.714 0.571 CB 1.253 Z: 12 5.111 1.464 0.098 0.526 0.818 0.455 CB 1.142 Z: 6 2.719 1.422 0.426 0.290 1.000 0.800 CB 0.759 Z: 8 14.288 1.822 0.531 0.769 1.000 1.000 CB 1.526 8 residues pruned to eliminate duplicates Z: 6 2.638 1.302 0.518 0.417 0.800 0.600 O 0.814 Z: 7 3.496 1.405 0.716 0.232 0.667 0.333 O 1.214 Z: 6 2.140 1.480 0.646 0.100 0.600 0.400 CB 1.091 Z: 7 2.124 1.255 0.390 0.566 0.833 0.333 N 0.559 Z: 12 5.776 1.409 0.331 0.447 0.818 0.273 N 1.199 6 residues pruned to eliminate duplicates Z: 14 12.588 1.883 0.339 0.831 1.000 0.923 CB 1.040 15 residues pruned to eliminate duplicates 6 1.774 1.219 0.572 0.412 0.600 0.400 CB 0.756 ? Z: 6 4.335 1.502 0.835 0.469 0.800 0.400 N 0.908 Z: 6 4.430 1.382 0.616 0.796 0.800 0.600 CB 0.856 Using tripeptides from previous cycle as seeds Z: 6 3.349 1.604 0.440 0.379 0.600 0.400 O 1.230 Z: 6 5.153 1.794 0.617 0.397 0.600 0.400 O 1.477 Z: 6 5.970 1.862 0.313 0.443 0.800 0.600 CB 1.448 6 residues pruned to eliminate duplicates Z: 10 6.839 2.012 0.342 0.363 0.778 0.444 CB 1.258 10 residues pruned to eliminate duplicates Z: 10 8.522 2.085 0.392 0.439 0.778 0.556 CB 1.340 10 residues pruned to eliminate duplicates Z: 9 4.903 2.105 0.089 0.362 0.750 0.250 CB 1.170 9 residues pruned to eliminate duplicates Z: 9 7.429 2.067 0.523 0.414 0.750 0.375 CB 1.218 16 residues pruned to eliminate duplicates Z: 6 4.785 1.538 0.404 0.447 0.800 0.600 O 1.307 5 residues pruned to eliminate duplicates Z: 8 2.477 1.705 -0.023 0.230 0.714 0.429 CB 1.078 8 residues pruned to eliminate duplicates Z: 14 3.137 1.569 0.205 0.248 0.692 0.385 CB 0.888 10 residues pruned to eliminate duplicates Z: 9 3.169 1.660 0.098 0.264 0.625 0.250 CB 1.287 9 residues pruned to eliminate duplicates Z: 6 4.112 1.771 0.144 0.412 0.800 0.400 N 1.244 Z: 9 9.719 2.029 -0.003 0.843 1.000 0.875 CB 1.265 15 residues pruned to eliminate duplicates Z: 14 14.845 1.935 0.176 0.821 1.000 0.769 CB 1.370 14 residues pruned to eliminate duplicates Z: 14 15.832 1.962 0.217 0.781 1.000 0.769 CB 1.436 14 residues pruned to eliminate duplicates Z: 14 12.422 1.867 0.014 0.806 0.923 0.692 CB 1.509 14 residues pruned to eliminate duplicates Z: 15 11.600 1.868 0.090 0.720 1.000 0.786 CB 1.249 15 residues pruned to eliminate duplicates Z: 13 14.936 2.011 0.152 0.825 1.000 0.917 CB 1.404 14 residues pruned to eliminate duplicates Z: 14 14.706 1.971 0.182 0.786 1.000 0.769 CB 1.361 13 residues pruned to eliminate duplicates Z: 13 13.814 1.947 0.163 0.823 1.000 0.833 CB 1.331 13 residues pruned to eliminate duplicates Z: 15 10.087 1.876 0.362 0.583 0.786 0.500 CB 1.240 16 residues pruned to eliminate duplicates Z: 8 13.290 1.989 0.354 0.835 1.000 0.571 CB 1.397 8 residues pruned to eliminate duplicates Z: 20 8.897 1.694 0.226 0.538 0.895 0.526 CB 1.059 18 residues pruned to eliminate duplicates Z: 9 12.469 1.709 0.674 0.783 1.000 0.875 N 1.201 7 residues pruned to eliminate duplicates Z: 7 7.948 1.841 0.387 0.702 0.833 0.500 O 1.268 7 residues pruned to eliminate duplicates Z: 6 11.022 1.850 0.663 0.779 1.000 0.600 N 1.252 6 residues pruned to eliminate duplicates Z: 6 13.424 1.875 0.797 0.833 1.000 1.000 N 1.337 6 residues pruned to eliminate duplicates Z: 9 7.615 1.597 0.849 0.538 0.750 0.375 N 1.171 9 residues pruned to eliminate duplicates Z: 8 8.976 1.620 0.880 0.676 0.857 0.571 N 1.105 8 residues pruned to eliminate duplicates Z: 11 5.421 1.868 0.232 0.279 0.700 0.300 CB 1.366 9 residues pruned to eliminate duplicates Z: 10 7.171 1.877 0.242 0.444 0.778 0.444 CB 1.397 10 residues pruned to eliminate duplicates Z: 9 7.494 2.006 0.327 0.557 0.750 0.625 CB 1.257 9 residues pruned to eliminate duplicates Z: 10 7.552 1.923 0.223 0.607 0.778 0.778 CB 1.243 10 residues pruned to eliminate duplicates Z: 8 8.817 1.990 0.260 0.765 0.857 0.857 CB 1.226 8 residues pruned to eliminate duplicates Z: 8 8.742 2.010 0.354 0.703 0.857 0.714 CB 1.178 10 residues pruned to eliminate duplicates Z: 8 8.693 2.031 0.321 0.695 0.857 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 10 7.474 1.656 0.337 0.685 0.778 0.444 CB 1.221 7 residues pruned to eliminate duplicates Z: 11 10.199 1.511 0.666 0.723 0.900 0.600 CB 1.164 9 residues pruned to eliminate duplicates Z: 11 14.026 1.602 0.824 0.807 1.000 0.600 N 1.161 11 residues pruned to eliminate duplicates Z: 11 13.747 1.673 0.603 0.823 1.000 0.800 CB 1.225 11 residues pruned to eliminate duplicates Z: 8 13.717 1.819 0.515 0.816 1.000 0.429 N 1.429 8 residues pruned to eliminate duplicates Z: 18 9.164 1.576 0.429 0.422 0.882 0.529 CB 1.213 10 residues pruned to eliminate duplicates Z: 6 11.070 1.742 0.600 0.791 1.000 0.800 O 1.375 6 residues pruned to eliminate duplicates Z: 12 7.812 1.667 0.316 0.606 0.909 0.364 CB 1.067 12 residues pruned to eliminate duplicates Z: 9 5.560 1.817 -0.120 0.514 0.875 0.375 N 1.386 Z: 12 7.641 1.920 -0.120 0.502 0.909 0.455 CB 1.498 20 residues pruned to eliminate duplicates Z: 6 5.692 1.654 0.304 0.709 0.800 0.600 N 1.221 Z: 12 8.077 1.947 -0.014 0.537 0.909 0.364 CB 1.346 13 residues pruned to eliminate duplicates Z: 7 3.235 1.871 -0.251 0.490 0.833 0.667 N 1.143 7 residues pruned to eliminate duplicates Z: 11 7.168 1.810 0.120 0.435 0.800 0.600 CB 1.495 10 residues pruned to eliminate duplicates Z: 6 5.863 1.779 0.174 0.738 1.000 0.400 CB 1.014 Z: 6 8.849 1.857 0.086 0.822 1.000 0.400 CB 1.484 11 residues pruned to eliminate duplicates Z: 6 5.667 1.656 0.450 0.444 0.800 0.400 CB 1.398 97 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 14 D: 7 E: 15 F: 11 G: 8 H: 16 I: 14 CC for partial structure against native data = 14.16 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.432, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.650 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1012 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.135 1.716 0.291 0.576 0.800 0.400 O 1.439 B: 14 11.503 1.860 0.279 0.740 0.846 0.846 CB 1.279 C: 10 7.148 1.857 0.136 0.357 0.889 0.333 CB 1.482 6 1.761 1.540 0.412 0.150 0.600 0.200 CB 0.928 ? D: 6 5.769 1.747 -0.082 0.815 1.000 1.000 CB 1.224 E: 6 5.601 1.729 0.139 0.690 0.800 0.600 O 1.337 F: 7 6.107 1.792 0.109 0.679 0.833 0.667 CB 1.277 G: 9 4.093 1.873 0.170 0.440 0.875 0.500 CB 0.802 9 residues pruned to eliminate duplicates H: 14 9.696 1.891 -0.138 0.794 1.000 0.846 O 1.275 14 residues pruned to eliminate duplicates I: 7 6.717 1.681 0.312 0.729 1.000 0.667 CB 1.012 J: 12 11.541 1.952 0.256 0.763 0.909 0.636 CB 1.235 K: 6 3.974 1.505 0.217 0.611 0.800 0.600 CB 1.092 L: 8 3.261 1.996 0.012 0.290 0.571 0.286 CB 1.351 M: 6 5.915 1.744 -0.034 0.839 1.000 1.000 O 1.172 N: 12 5.064 1.581 0.148 0.377 0.818 0.364 CB 1.171 12 residues pruned to eliminate duplicates O: 13 11.969 1.788 0.473 0.814 1.000 0.583 CB 0.999 13 residues pruned to eliminate duplicates P: 12 8.933 1.819 0.347 0.804 0.818 0.545 CB 1.030 11 residues pruned to eliminate duplicates Q: 11 10.993 1.950 0.040 0.797 1.000 0.800 CB 1.321 13 residues pruned to eliminate duplicates R: 8 5.760 1.642 0.301 0.441 1.000 0.286 CB 1.083 S: 6 6.107 1.475 1.203 0.463 0.800 0.400 O 1.090 T: 6 2.534 1.702 0.175 0.506 1.000 0.400 CB 0.564 8 1.519 1.453 0.122 0.255 0.571 0.429 CB 0.817 ? U: 14 13.937 1.919 0.063 0.856 1.000 0.846 N 1.397 14 residues pruned to eliminate duplicates V: 9 13.740 1.971 0.665 0.774 0.875 0.750 CB 1.328 10 residues pruned to eliminate duplicates W: 7 5.625 1.594 0.499 0.460 0.833 0.500 O 1.202 7 residues pruned to eliminate duplicates X: 6 3.525 1.550 0.132 0.478 0.800 0.400 O 1.148 Y: 13 11.643 1.921 0.154 0.733 0.917 0.750 CB 1.341 13 residues pruned to eliminate duplicates Z: 9 6.338 1.865 0.277 0.522 0.750 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 7 6.482 1.882 0.414 0.515 0.833 0.500 CB 1.175 7 residues pruned to eliminate duplicates Z: 10 4.829 1.755 0.240 0.267 0.778 0.222 CB 1.240 Z: 7 6.328 1.992 0.441 0.521 0.667 0.500 CB 1.322 Z: 11 5.567 1.908 0.143 0.390 0.700 0.300 N 1.295 8 residues pruned to eliminate duplicates Z: 8 2.533 1.461 0.180 0.320 0.714 0.571 O 0.948 Z: 7 3.331 1.609 0.246 0.451 0.667 0.500 CB 1.070 6 residues pruned to eliminate duplicates Z: 7 4.208 1.678 0.279 0.260 0.833 0.333 N 1.265 7 residues pruned to eliminate duplicates 7 1.713 1.474 0.826 0.324 0.833 0.500 CB 0.378 ? Z: 6 2.634 1.566 0.301 0.369 1.000 0.400 CB 0.665 Z: 8 4.140 1.766 0.227 0.499 0.571 0.571 CB 1.265 8 residues pruned to eliminate duplicates 6 1.886 1.513 0.069 0.297 1.000 0.800 CB 0.654 ? Z: 9 4.184 1.696 -0.031 0.634 0.875 0.750 CB 0.908 8 residues pruned to eliminate duplicates Z: 7 3.362 1.489 0.456 0.384 0.667 0.500 CB 1.075 Z: 8 3.713 1.369 0.450 0.359 0.857 0.857 CB 0.960 Z: 7 5.816 2.093 0.117 0.506 0.833 0.500 CB 1.211 6 residues pruned to eliminate duplicates Z: 9 5.317 1.539 0.551 0.328 0.875 0.375 O 1.086 Z: 9 6.200 1.748 0.665 0.798 0.625 0.375 CB 0.928 9 residues pruned to eliminate duplicates Z: 10 5.402 1.513 0.159 0.542 1.000 0.556 CB 0.985 9 residues pruned to eliminate duplicates Z: 6 3.725 1.890 0.641 0.495 0.600 0.400 CB 0.900 6 residues pruned to eliminate duplicates 6 1.110 1.661 -0.225 0.419 0.400 0.200 N 1.049 ? Z: 8 4.332 1.501 0.574 0.256 0.857 0.571 N 1.069 Z: 10 4.615 1.549 0.430 0.237 0.889 0.333 CB 1.060 Z: 6 3.075 1.825 -0.104 0.328 0.800 0.600 CB 1.270 6 residues pruned to eliminate duplicates Z: 9 3.454 1.647 0.416 0.302 0.875 0.375 CB 0.747 Z: 10 11.015 1.812 0.392 0.816 1.000 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 8 4.255 1.455 0.854 0.615 0.714 0.143 N 0.748 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.623 1.609 0.546 0.527 1.000 0.500 N 1.218 5 residues pruned to eliminate duplicates Z: 6 3.380 1.842 0.248 0.382 0.600 0.600 N 1.243 Z: 6 3.382 1.442 0.351 0.497 0.800 0.600 N 0.973 5 residues pruned to eliminate duplicates Z: 14 14.551 1.947 0.050 0.793 1.000 0.692 CB 1.527 14 residues pruned to eliminate duplicates Z: 6 3.960 1.800 0.103 0.751 0.800 0.800 CB 0.891 6 residues pruned to eliminate duplicates Z: 11 6.386 1.821 -0.007 0.599 0.900 0.500 CB 1.129 11 residues pruned to eliminate duplicates Z: 14 6.537 1.783 0.251 0.395 0.692 0.462 N 1.313 14 residues pruned to eliminate duplicates Z: 14 13.918 1.945 0.125 0.772 0.923 0.692 N 1.503 14 residues pruned to eliminate duplicates Z: 14 13.511 1.913 0.191 0.767 1.000 0.692 N 1.299 14 residues pruned to eliminate duplicates Z: 14 14.381 1.930 0.161 0.788 1.000 0.538 N 1.383 14 residues pruned to eliminate duplicates Z: 14 14.196 1.895 0.230 0.827 1.000 0.923 N 1.273 14 residues pruned to eliminate duplicates Z: 14 13.592 1.876 0.304 0.829 0.846 0.538 CB 1.370 14 residues pruned to eliminate duplicates Z: 14 13.778 1.954 0.001 0.832 1.000 0.846 N 1.467 14 residues pruned to eliminate duplicates Z: 14 13.039 1.914 0.175 0.807 1.000 0.769 CB 1.231 14 residues pruned to eliminate duplicates Z: 18 12.671 1.797 0.281 0.573 0.941 0.529 N 1.321 17 residues pruned to eliminate duplicates Z: 13 12.539 1.891 0.346 0.801 0.833 0.750 N 1.312 13 residues pruned to eliminate duplicates Z: 8 9.159 1.679 0.547 0.719 1.000 0.571 N 1.093 9 residues pruned to eliminate duplicates Z: 9 10.253 1.748 0.624 0.781 0.875 0.500 N 1.139 9 residues pruned to eliminate duplicates Z: 6 8.472 1.736 0.857 0.677 1.000 0.200 N 0.998 6 residues pruned to eliminate duplicates Z: 8 8.825 1.700 0.670 0.620 1.000 0.571 CB 1.049 8 residues pruned to eliminate duplicates Z: 7 10.005 1.790 0.462 0.672 1.000 1.000 N 1.332 7 residues pruned to eliminate duplicates Z: 10 7.856 1.656 0.611 0.623 0.889 0.444 CB 0.984 10 residues pruned to eliminate duplicates Z: 9 7.670 1.682 0.643 0.697 0.875 0.625 N 0.937 9 residues pruned to eliminate duplicates Z: 6 4.332 1.659 0.406 0.577 0.800 0.000 CB 0.964 6 residues pruned to eliminate duplicates Z: 12 6.316 1.724 0.339 0.488 0.818 0.545 CB 1.021 21 residues pruned to eliminate duplicates Z: 7 7.073 1.580 0.387 0.507 1.000 0.500 CB 1.308 16 residues pruned to eliminate duplicates Z: 6 2.039 1.377 0.714 0.299 0.400 0.400 CA 1.210 6 residues pruned to eliminate duplicates Z: 8 8.729 1.962 0.504 0.618 0.714 0.571 CB 1.400 9 residues pruned to eliminate duplicates Z: 9 10.353 1.914 0.291 0.749 0.875 0.500 CB 1.356 Z: 8 9.006 1.838 0.031 0.870 1.000 0.714 CB 1.310 8 residues pruned to eliminate duplicates Z: 8 4.648 1.925 0.096 0.503 0.857 0.286 CB 0.968 11 residues pruned to eliminate duplicates Z: 7 10.561 1.811 0.345 0.860 1.000 0.833 N 1.302 7 residues pruned to eliminate duplicates Z: 7 10.077 1.803 0.364 0.861 1.000 0.833 N 1.229 7 residues pruned to eliminate duplicates Z: 14 8.274 1.690 0.198 0.561 0.846 0.615 CB 1.262 14 residues pruned to eliminate duplicates Z: 7 4.318 1.500 0.355 0.509 0.833 0.333 O 1.031 7 residues pruned to eliminate duplicates Z: 9 5.596 1.881 0.113 0.431 0.875 0.125 CB 1.159 11 residues pruned to eliminate duplicates Z: 8 6.004 1.699 0.243 0.421 1.000 0.857 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 2.457 1.843 -0.114 0.413 0.800 0.400 N 0.921 Z: 10 9.869 1.992 0.328 0.487 0.889 0.444 N 1.417 13 residues pruned to eliminate duplicates Z: 6 5.306 1.725 0.113 0.553 1.000 0.600 N 1.174 6 residues pruned to eliminate duplicates Z: 11 5.805 1.785 0.093 0.565 0.800 0.600 CB 1.104 10 residues pruned to eliminate duplicates Z: 6 7.419 1.640 0.690 0.708 0.800 0.800 N 1.238 6 residues pruned to eliminate duplicates Z: 6 7.233 1.645 0.655 0.763 0.800 0.400 N 1.176 6 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 6 F: 10 G: 15 H: 8 I: 9 J: 13 K: 14 CC for partial structure against native data = 14.57 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.440, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.587, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.615, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 974 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.693 1.943 0.000 0.721 1.000 0.600 CB 1.261 B: 6 9.134 1.819 0.342 0.804 1.000 1.000 N 1.283 C: 7 5.197 1.696 0.185 0.733 0.833 0.833 CB 1.027 7 residues pruned to eliminate duplicates D: 11 13.182 1.905 0.424 0.875 1.000 0.700 N 1.118 E: 15 11.064 1.749 0.452 0.774 0.929 0.643 CB 0.984 15 residues pruned to eliminate duplicates F: 6 2.770 1.641 -0.142 0.654 0.800 0.600 CB 0.953 6 residues pruned to eliminate duplicates G: 16 6.888 1.515 0.318 0.450 0.800 0.467 N 1.172 H: 6 2.536 1.732 -0.177 0.474 0.800 0.400 CB 1.021 6 residues pruned to eliminate duplicates I: 15 14.382 1.837 0.399 0.811 1.000 0.786 CB 1.141 11 residues pruned to eliminate duplicates J: 13 14.212 1.944 0.247 0.817 1.000 0.833 CB 1.284 14 residues pruned to eliminate duplicates K: 14 13.418 1.950 0.075 0.842 1.000 0.846 CB 1.323 14 residues pruned to eliminate duplicates L: 8 2.135 1.392 0.427 0.162 0.714 0.143 N 0.859 M: 11 3.213 1.488 0.166 0.311 0.700 0.300 N 1.031 N: 9 5.814 1.690 0.358 0.602 0.750 0.500 N 1.084 O: 10 6.789 1.834 0.369 0.501 0.778 0.556 CB 1.158 12 residues pruned to eliminate duplicates P: 6 4.514 1.437 0.798 0.456 0.800 0.400 CB 1.022 Q: 12 12.496 1.837 0.278 0.849 1.000 0.818 CB 1.190 9 residues pruned to eliminate duplicates R: 14 8.798 1.728 0.245 0.737 0.846 0.615 CB 1.084 7 residues pruned to eliminate duplicates S: 13 3.705 1.698 0.070 0.187 0.667 0.250 CB 1.285 T: 8 5.897 1.674 0.129 0.397 1.000 0.429 CB 1.315 U: 9 6.915 1.749 0.653 0.483 0.875 0.500 CB 0.983 9 residues pruned to eliminate duplicates V: 9 7.349 1.737 0.766 0.271 0.875 0.375 CB 1.256 8 residues pruned to eliminate duplicates W: 9 2.626 1.650 0.145 0.378 0.750 0.500 CB 0.746 8 residues pruned to eliminate duplicates X: 9 3.794 1.485 0.430 0.347 0.875 0.375 CB 0.852 10 residues pruned to eliminate duplicates Y: 9 4.577 1.698 0.723 0.320 0.625 0.375 N 1.079 Z: 8 7.066 2.003 0.467 0.503 0.857 0.571 CB 1.057 Z: 11 5.553 1.610 -0.071 0.469 1.000 0.500 CB 1.212 8 residues pruned to eliminate duplicates Z: 11 4.708 1.839 0.133 0.327 0.800 0.400 CB 1.080 Z: 7 8.413 1.629 0.333 0.783 1.000 0.833 N 1.233 Z: 6 4.686 1.856 -0.006 0.606 0.800 0.600 CB 1.284 Z: 9 4.402 1.788 0.326 0.413 0.875 0.625 CB 0.822 Z: 7 3.034 1.271 0.918 0.573 0.500 0.333 N 0.946 Z: 14 11.764 1.946 0.144 0.722 0.923 0.692 CB 1.299 14 residues pruned to eliminate duplicates Z: 6 3.564 1.506 -0.004 0.662 0.800 0.800 N 1.143 Z: 6 3.820 1.609 0.126 0.631 0.800 0.600 CB 1.042 6 residues pruned to eliminate duplicates Z: 6 2.924 1.261 0.242 0.703 0.800 0.600 CB 0.868 Z: 7 2.528 1.361 0.324 0.394 0.833 0.667 CB 0.769 Z: 7 7.062 1.682 0.227 0.582 1.000 0.333 N 1.291 Z: 8 6.060 1.541 0.395 0.757 0.857 0.571 CB 0.989 Z: 10 10.645 1.950 0.098 0.754 0.889 0.778 N 1.486 10 residues pruned to eliminate duplicates Z: 13 5.919 1.729 0.082 0.454 0.833 0.583 N 1.149 13 residues pruned to eliminate duplicates Z: 11 8.348 1.985 0.053 0.765 0.800 0.800 CB 1.247 11 residues pruned to eliminate duplicates Z: 6 2.815 1.149 0.282 0.497 1.000 0.600 CA 0.857 Z: 11 8.777 1.630 0.563 0.447 0.900 0.500 N 1.278 Z: 9 3.495 1.661 0.208 0.273 0.750 0.250 CB 1.062 9 residues pruned to eliminate duplicates Z: 9 4.645 1.701 -0.031 0.510 0.875 0.625 CB 1.127 9 residues pruned to eliminate duplicates Z: 13 12.512 1.927 0.108 0.828 1.000 0.750 CB 1.274 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.700 1.694 0.192 0.532 0.833 0.667 N 1.105 7 residues pruned to eliminate duplicates Z: 7 2.464 1.701 0.082 0.491 0.667 0.500 CB 0.827 6 1.755 1.341 0.081 0.331 1.000 0.400 O 0.651 ? Z: 6 5.149 1.691 0.319 0.318 1.000 0.400 CB 1.262 6 residues pruned to eliminate duplicates Z: 9 4.624 1.777 0.504 0.173 0.625 0.125 CB 1.455 9 residues pruned to eliminate duplicates Z: 11 7.692 1.792 0.360 0.461 0.800 0.500 CB 1.298 9 residues pruned to eliminate duplicates Z: 6 4.693 1.575 0.421 0.445 0.800 0.600 O 1.240 6 residues pruned to eliminate duplicates Z: 11 7.947 1.836 0.372 0.481 0.900 0.600 CB 1.130 11 residues pruned to eliminate duplicates Z: 9 6.606 1.906 0.510 0.506 0.875 0.625 CB 0.922 9 residues pruned to eliminate duplicates Z: 12 8.501 1.947 -0.057 0.540 0.909 0.636 O 1.477 12 residues pruned to eliminate duplicates Z: 14 14.823 2.001 0.027 0.816 1.000 0.846 CB 1.520 14 residues pruned to eliminate duplicates Z: 14 12.428 1.968 -0.014 0.740 1.000 0.615 CB 1.433 14 residues pruned to eliminate duplicates Z: 14 13.361 1.936 0.094 0.688 1.000 0.846 CB 1.472 14 residues pruned to eliminate duplicates Z: 13 11.107 1.985 -0.108 0.773 0.917 0.667 CB 1.550 13 residues pruned to eliminate duplicates Z: 17 10.955 1.739 0.118 0.582 0.938 0.500 N 1.389 14 residues pruned to eliminate duplicates Z: 13 14.890 1.959 0.178 0.836 1.000 0.833 N 1.394 16 residues pruned to eliminate duplicates Z: 13 13.029 1.968 0.163 0.783 0.917 0.667 N 1.397 13 residues pruned to eliminate duplicates Z: 14 17.359 2.000 0.262 0.788 1.000 0.769 CB 1.480 14 residues pruned to eliminate duplicates Z: 13 15.697 1.957 0.351 0.801 1.000 0.583 N 1.317 13 residues pruned to eliminate duplicates Z: 13 13.350 1.981 0.169 0.801 1.000 0.833 CB 1.280 13 residues pruned to eliminate duplicates Z: 15 11.872 1.927 0.275 0.653 0.857 0.500 CB 1.307 14 residues pruned to eliminate duplicates Z: 6 14.499 1.906 0.759 0.799 1.000 0.800 N 1.489 6 residues pruned to eliminate duplicates Z: 9 10.348 1.760 0.556 0.657 0.875 0.500 CB 1.320 10 residues pruned to eliminate duplicates Z: 7 11.031 1.812 0.529 0.806 1.000 0.833 O 1.244 8 residues pruned to eliminate duplicates Z: 8 10.087 1.851 0.435 0.658 0.857 0.571 N 1.446 8 residues pruned to eliminate duplicates Z: 11 9.269 1.601 0.484 0.546 1.000 0.400 N 1.180 11 residues pruned to eliminate duplicates Z: 8 9.807 1.875 0.671 0.656 0.857 0.429 CB 1.194 8 residues pruned to eliminate duplicates Z: 10 9.388 1.969 0.278 0.536 0.778 0.556 CB 1.543 18 residues pruned to eliminate duplicates Z: 7 3.195 1.518 0.335 0.253 0.667 0.333 N 1.282 7 residues pruned to eliminate duplicates Z: 11 9.383 1.838 0.236 0.561 0.900 0.500 CB 1.368 15 residues pruned to eliminate duplicates Z: 11 10.074 1.751 0.356 0.601 0.900 0.600 CB 1.353 22 residues pruned to eliminate duplicates Z: 7 11.096 1.812 0.446 0.867 1.000 0.667 CB 1.264 8 residues pruned to eliminate duplicates Z: 13 10.073 1.863 0.369 0.622 0.833 0.500 CB 1.219 14 residues pruned to eliminate duplicates Z: 16 7.335 1.679 0.412 0.494 0.733 0.400 CB 1.096 16 residues pruned to eliminate duplicates Z: 12 12.366 1.919 0.486 0.666 0.909 0.636 CB 1.233 12 residues pruned to eliminate duplicates Z: 14 9.172 1.782 0.441 0.529 0.846 0.385 CB 1.138 14 residues pruned to eliminate duplicates 6 1.694 1.646 -0.092 0.361 0.600 0.400 CB 0.981 ? Z: 13 10.615 1.889 0.352 0.706 0.917 0.667 CB 1.086 12 residues pruned to eliminate duplicates Z: 6 10.399 1.602 0.707 0.816 1.000 0.800 O 1.292 85 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 7 D: 6 E: 10 F: 15 G: 11 H: 13 I: 6 CC for partial structure against native data = 13.96 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.450, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 999 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.212 1.917 0.186 0.572 0.889 0.333 CB 1.418 B: 13 11.731 1.826 0.561 0.768 0.833 0.750 CB 1.124 C: 7 8.072 1.889 0.289 0.464 1.000 0.667 CB 1.404 D: 9 5.239 1.592 0.301 0.420 0.750 0.625 N 1.295 E: 11 11.720 1.804 0.762 0.838 0.900 0.800 CB 0.968 11 residues pruned to eliminate duplicates F: 14 18.302 1.935 0.631 0.785 1.000 0.692 CB 1.251 13 residues pruned to eliminate duplicates G: 7 9.633 1.742 0.390 0.816 1.000 0.667 O 1.234 H: 12 9.497 1.943 -0.067 0.838 1.000 0.727 CB 1.180 I: 10 11.839 1.965 0.655 0.784 0.778 0.444 CB 1.215 9 residues pruned to eliminate duplicates J: 7 5.333 2.059 0.293 0.602 0.667 0.333 CB 1.112 K: 13 12.226 1.982 0.064 0.810 0.917 0.667 CB 1.394 13 residues pruned to eliminate duplicates L: 7 3.348 1.598 0.679 0.312 0.667 0.500 N 0.941 M: 6 2.121 1.623 0.348 0.468 0.600 0.400 CB 0.747 5 residues pruned to eliminate duplicates N: 6 3.845 1.347 -0.086 0.761 1.000 0.800 CB 1.109 O: 6 4.312 1.996 0.020 0.568 1.000 1.000 CB 0.887 P: 7 2.111 1.541 0.094 0.346 0.667 0.333 CB 0.907 Q: 8 3.434 1.517 0.230 0.342 0.857 0.429 O 0.964 R: 13 12.002 1.913 0.420 0.832 0.833 0.583 N 1.149 13 residues pruned to eliminate duplicates S: 9 6.197 1.822 0.130 0.553 0.750 0.375 CB 1.348 9 residues pruned to eliminate duplicates T: 9 4.829 1.666 0.043 0.388 0.875 0.750 CB 1.265 9 residues pruned to eliminate duplicates U: 11 4.259 1.735 0.548 0.251 0.700 0.200 CB 0.955 8 residues pruned to eliminate duplicates V: 11 7.374 1.924 0.364 0.495 0.700 0.400 CB 1.276 W: 6 6.621 1.744 0.097 0.877 1.000 1.000 CB 1.123 X: 14 5.397 1.648 0.181 0.438 0.769 0.385 CB 1.066 Y: 8 8.311 1.528 0.369 0.846 1.000 0.714 CB 1.116 Z: 7 3.219 1.914 0.166 0.394 0.667 0.667 CB 0.988 Z: 11 5.808 1.641 0.050 0.469 0.900 0.700 CB 1.223 15 residues pruned to eliminate duplicates Z: 6 3.804 1.267 0.423 0.571 1.000 0.800 CB 0.882 Z: 12 4.077 1.568 0.494 0.245 0.727 0.364 CB 0.968 Z: 9 9.823 1.928 0.318 0.612 0.875 0.625 CB 1.405 Z: 11 2.223 1.395 0.118 0.396 0.500 0.300 N 1.005 6 1.058 1.697 0.107 0.100 0.400 0.200 CB 1.049 ? Z: 14 4.571 1.723 0.420 0.325 0.615 0.385 CB 1.021 11 residues pruned to eliminate duplicates Z: 16 12.623 1.813 0.511 0.629 0.933 0.533 CB 1.129 13 residues pruned to eliminate duplicates Z: 12 11.412 1.988 0.228 0.812 0.909 0.545 CB 1.181 12 residues pruned to eliminate duplicates 9 1.865 1.566 0.060 0.302 0.625 0.500 CB 0.793 ? Z: 7 3.274 1.441 0.606 0.348 0.667 0.333 CB 1.021 Z: 7 3.233 1.613 0.622 0.222 0.500 0.333 O 1.397 11 residues pruned to eliminate duplicates Z: 7 4.345 1.569 0.055 0.618 1.000 0.667 CB 0.958 6 1.319 1.308 0.323 0.367 0.600 0.600 N 0.656 ? Z: 10 11.892 1.739 0.612 0.506 1.000 0.556 N 1.404 7 residues pruned to eliminate duplicates Z: 10 9.647 1.615 0.418 0.598 1.000 0.667 N 1.279 14 residues pruned to eliminate duplicates Z: 9 8.532 1.884 0.447 0.543 0.875 0.625 CB 1.212 7 residues pruned to eliminate duplicates Z: 16 13.353 1.833 0.435 0.718 0.933 0.733 CB 1.153 15 residues pruned to eliminate duplicates Z: 6 6.830 1.766 0.367 0.452 1.000 0.400 O 1.329 Z: 7 3.243 1.502 0.442 0.603 1.000 0.667 N 0.554 Z: 6 2.700 1.587 0.169 0.625 0.800 0.600 CB 0.723 Using tripeptides from previous cycle as seeds Z: 6 2.024 1.455 0.178 0.173 0.800 0.200 CB 0.981 6 residues pruned to eliminate duplicates Z: 13 7.124 1.865 0.057 0.395 0.917 0.417 CB 1.271 14 residues pruned to eliminate duplicates Z: 7 3.335 1.798 0.527 0.258 0.667 0.333 CB 0.982 Z: 12 6.419 1.860 0.140 0.382 0.909 0.000 CB 1.138 19 residues pruned to eliminate duplicates Z: 13 7.790 1.951 0.087 0.464 0.833 0.250 CB 1.320 13 residues pruned to eliminate duplicates Z: 19 9.541 1.827 0.420 0.336 0.778 0.278 CB 1.334 16 residues pruned to eliminate duplicates Z: 6 2.858 1.831 -0.213 0.245 0.800 0.000 O 1.489 Z: 7 6.755 1.955 -0.015 0.659 0.833 0.333 CB 1.483 Z: 7 8.942 1.911 0.007 0.689 1.000 0.667 CB 1.595 7 residues pruned to eliminate duplicates Z: 6 8.810 1.750 0.516 0.735 1.000 0.400 CB 1.203 6 residues pruned to eliminate duplicates Z: 8 8.328 1.667 0.220 0.715 1.000 0.571 CB 1.274 8 residues pruned to eliminate duplicates Z: 6 5.470 1.681 0.140 0.482 1.000 0.800 N 1.299 6 residues pruned to eliminate duplicates Z: 8 4.040 1.616 -0.159 0.501 0.857 0.714 CB 1.309 8 residues pruned to eliminate duplicates Z: 6 3.167 1.814 0.338 0.350 0.600 0.400 CB 1.143 6 residues pruned to eliminate duplicates Z: 8 5.804 2.022 0.351 0.548 0.571 0.286 CB 1.342 8 residues pruned to eliminate duplicates Z: 10 5.933 1.846 0.363 0.516 0.667 0.444 CB 1.160 8 residues pruned to eliminate duplicates Z: 6 3.573 1.578 0.009 0.400 1.000 0.200 O 1.115 6 residues pruned to eliminate duplicates Z: 10 5.046 2.001 0.173 0.373 0.778 0.444 CB 1.056 10 residues pruned to eliminate duplicates Z: 9 7.128 2.048 0.313 0.495 0.875 0.500 CB 1.076 9 residues pruned to eliminate duplicates Z: 9 10.850 2.011 0.477 0.504 1.000 0.375 CB 1.286 11 residues pruned to eliminate duplicates Z: 13 14.254 2.006 0.089 0.806 1.000 0.667 CB 1.442 13 residues pruned to eliminate duplicates Z: 9 9.581 2.145 0.042 0.609 0.875 0.375 N 1.562 9 residues pruned to eliminate duplicates Z: 13 7.238 1.930 0.179 0.383 0.667 0.417 N 1.560 13 residues pruned to eliminate duplicates Z: 17 7.457 1.687 0.378 0.321 0.812 0.375 CB 1.203 15 residues pruned to eliminate duplicates Z: 12 13.142 1.938 0.254 0.841 0.909 0.727 N 1.337 12 residues pruned to eliminate duplicates Z: 17 12.834 1.863 0.178 0.655 1.000 0.562 CB 1.266 17 residues pruned to eliminate duplicates Z: 16 10.973 1.917 0.177 0.545 0.867 0.533 CB 1.387 16 residues pruned to eliminate duplicates Z: 14 10.785 2.037 0.217 0.648 0.846 0.538 CB 1.242 14 residues pruned to eliminate duplicates Z: 13 11.329 2.028 0.061 0.714 0.917 0.667 CB 1.364 13 residues pruned to eliminate duplicates Z: 14 12.322 2.009 0.377 0.701 0.846 0.692 CB 1.215 14 residues pruned to eliminate duplicates Z: 18 11.370 1.814 0.165 0.574 0.882 0.412 CB 1.378 18 residues pruned to eliminate duplicates Z: 8 6.456 1.809 0.266 0.510 0.857 0.429 N 1.231 8 residues pruned to eliminate duplicates Z: 21 11.792 1.844 0.259 0.508 0.850 0.400 N 1.325 20 residues pruned to eliminate duplicates Z: 6 3.526 1.585 0.454 0.435 0.800 0.200 CB 0.915 Z: 7 2.457 1.480 -0.010 0.191 0.833 0.333 N 1.188 7 residues pruned to eliminate duplicates Z: 10 11.426 1.841 0.548 0.599 0.889 0.444 O 1.368 Z: 12 13.525 1.981 0.346 0.670 0.909 0.455 CB 1.438 29 residues pruned to eliminate duplicates Z: 10 10.142 1.588 0.665 0.770 1.000 0.444 CB 1.006 12 residues pruned to eliminate duplicates Z: 8 8.247 1.661 0.237 0.836 0.857 0.571 O 1.324 6 residues pruned to eliminate duplicates Z: 8 8.712 1.889 0.134 0.821 1.000 0.571 CB 1.164 8 residues pruned to eliminate duplicates Z: 12 12.825 1.938 0.431 0.597 1.000 0.455 CB 1.271 12 residues pruned to eliminate duplicates Z: 13 9.644 1.818 0.413 0.552 0.917 0.667 CB 1.123 14 residues pruned to eliminate duplicates Z: 7 5.699 1.561 0.250 0.814 0.833 0.833 O 1.089 6 residues pruned to eliminate duplicates Z: 7 10.844 1.728 0.369 0.797 1.000 0.833 CB 1.443 9 residues pruned to eliminate duplicates Z: 6 4.979 1.801 0.395 0.854 1.000 0.800 CB 0.654 6 residues pruned to eliminate duplicates Z: 10 8.224 1.959 0.423 0.521 0.778 0.556 CB 1.239 10 residues pruned to eliminate duplicates 85 residues left after pruning, divided into chains as follows: A: 9 B: 13 C: 6 D: 10 E: 7 F: 9 G: 14 H: 17 CC for partial structure against native data = 13.06 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.446, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.648 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.698 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 983 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.500 1.944 -0.116 0.553 0.833 0.500 N 1.489 B: 9 3.507 1.658 0.317 0.425 0.625 0.500 CB 0.982 C: 9 3.710 1.800 0.235 0.409 0.750 0.625 CB 0.866 D: 14 12.786 1.914 0.215 0.828 1.000 0.692 CB 1.149 E: 7 8.109 1.745 0.371 0.776 1.000 0.667 O 1.084 7 residues pruned to eliminate duplicates F: 6 9.005 2.127 -0.099 0.811 1.000 0.800 CB 1.604 7 residues pruned to eliminate duplicates G: 8 6.202 1.987 0.355 0.346 0.714 0.429 CB 1.440 6 1.788 1.747 -0.145 0.451 0.600 0.400 CB 0.937 ? H: 6 3.810 1.699 0.251 0.497 0.600 0.600 CB 1.340 I: 8 4.477 1.547 0.402 0.463 1.000 0.429 CB 0.810 J: 10 8.086 1.647 0.551 0.452 0.778 0.556 N 1.426 K: 6 6.253 1.608 0.144 0.773 1.000 0.400 O 1.194 L: 11 9.216 1.825 0.209 0.558 0.900 0.600 N 1.387 9 residues pruned to eliminate duplicates M: 12 14.080 1.872 0.369 0.796 1.000 0.727 CB 1.278 N: 11 12.940 1.898 0.302 0.703 1.000 0.700 CB 1.376 11 residues pruned to eliminate duplicates O: 6 2.498 1.564 0.298 0.298 0.600 0.400 N 1.149 P: 7 7.250 2.070 0.041 0.529 0.833 0.667 CB 1.601 6 residues pruned to eliminate duplicates Q: 12 4.070 1.415 0.368 0.278 0.727 0.364 O 1.121 R: 6 4.492 1.713 0.161 0.637 0.800 0.800 N 1.110 S: 6 3.246 1.729 0.299 0.726 0.800 0.400 CB 0.659 7 residues pruned to eliminate duplicates T: 7 3.723 1.541 0.343 0.446 0.667 0.333 O 1.165 U: 7 6.089 1.819 0.200 0.772 0.833 0.667 CB 1.074 V: 6 7.941 1.890 0.238 0.631 1.000 1.000 CB 1.342 7 residues pruned to eliminate duplicates W: 6 4.387 1.684 0.261 0.548 0.600 0.200 N 1.470 6 residues pruned to eliminate duplicates X: 9 11.610 1.859 0.226 0.718 1.000 0.750 CB 1.479 9 residues pruned to eliminate duplicates Y: 9 5.288 1.439 0.196 0.783 0.750 0.625 CB 1.130 Z: 14 4.600 1.576 0.329 0.238 0.923 0.385 CB 0.895 9 residues pruned to eliminate duplicates Z: 8 8.429 1.847 0.135 0.645 1.000 0.857 CB 1.328 8 residues pruned to eliminate duplicates Z: 8 9.619 1.717 0.387 0.899 0.857 0.714 CB 1.273 7 residues pruned to eliminate duplicates Z: 7 3.977 1.586 0.532 0.265 0.667 0.667 O 1.311 Z: 15 8.744 1.840 0.004 0.829 1.000 0.714 CB 0.952 15 residues pruned to eliminate duplicates Z: 6 5.617 1.907 0.541 0.452 0.800 0.200 CB 1.122 Z: 9 2.802 1.780 0.204 0.381 0.625 0.625 CB 0.840 9 residues pruned to eliminate duplicates Z: 6 2.939 1.656 0.312 0.312 0.600 0.400 CB 1.241 5 residues pruned to eliminate duplicates 6 1.834 1.451 0.032 0.379 0.600 0.400 O 1.039 ? Z: 6 3.406 1.478 0.878 0.100 0.800 0.400 O 1.143 Z: 9 6.041 1.920 -0.159 0.782 1.000 0.750 CB 1.032 9 residues pruned to eliminate duplicates Z: 9 10.218 1.740 0.467 0.803 1.000 0.625 CB 1.087 8 residues pruned to eliminate duplicates Z: 11 5.844 1.949 -0.025 0.356 1.000 0.400 CB 1.136 11 residues pruned to eliminate duplicates Z: 12 13.261 1.835 0.315 0.830 0.909 0.727 N 1.371 12 residues pruned to eliminate duplicates Z: 11 3.349 1.527 0.357 0.224 0.700 0.300 N 1.009 Z: 9 6.163 1.480 0.759 0.464 0.875 0.500 CB 0.992 8 residues pruned to eliminate duplicates Z: 6 4.699 1.639 0.769 0.362 0.800 0.600 CB 1.052 Z: 11 6.285 1.586 0.229 0.449 0.900 0.500 N 1.193 11 residues pruned to eliminate duplicates Z: 8 3.232 1.467 0.523 0.277 0.714 0.429 CB 0.985 Z: 14 3.363 1.306 0.417 0.246 0.692 0.385 N 0.976 6 residues pruned to eliminate duplicates Z: 6 3.307 1.277 0.921 0.383 0.800 0.400 N 0.853 Z: 17 10.185 1.724 0.408 0.549 0.812 0.438 CB 1.231 Z: 6 4.029 1.744 -0.027 0.651 1.000 0.800 CB 0.923 Using tripeptides from previous cycle as seeds Z: 8 2.532 1.199 0.578 0.459 0.714 0.286 N 0.738 8 residues pruned to eliminate duplicates Z: 11 6.293 1.816 0.131 0.372 0.800 0.600 CB 1.389 11 residues pruned to eliminate duplicates Z: 6 5.293 1.623 0.493 0.455 0.800 0.600 N 1.278 7 residues pruned to eliminate duplicates Z: 8 8.550 2.082 0.329 0.848 1.000 0.857 CB 0.866 7 residues pruned to eliminate duplicates Z: 9 14.160 2.087 0.159 0.840 1.000 0.875 CB 1.544 9 residues pruned to eliminate duplicates Z: 9 10.838 2.062 0.049 0.689 1.000 0.625 CB 1.490 10 residues pruned to eliminate duplicates Z: 13 15.022 1.888 0.346 0.710 1.000 0.583 N 1.410 12 residues pruned to eliminate duplicates Z: 12 11.045 1.884 0.372 0.701 0.818 0.545 N 1.312 12 residues pruned to eliminate duplicates Z: 11 10.560 1.911 0.416 0.675 0.800 0.300 CB 1.312 11 residues pruned to eliminate duplicates Z: 12 11.566 1.938 0.331 0.706 0.818 0.455 N 1.370 12 residues pruned to eliminate duplicates Z: 13 13.151 1.863 0.534 0.790 0.917 0.500 N 1.124 13 residues pruned to eliminate duplicates Z: 8 5.622 1.975 0.328 0.521 0.571 0.143 CB 1.389 8 residues pruned to eliminate duplicates Z: 8 3.865 1.754 0.259 0.434 0.571 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 10 5.026 1.752 0.358 0.468 0.667 0.556 CB 1.092 10 residues pruned to eliminate duplicates Z: 8 2.638 1.652 -0.008 0.320 0.571 0.286 CB 1.299 6 residues pruned to eliminate duplicates Z: 7 4.412 1.642 0.259 0.377 0.833 0.667 O 1.192 7 residues pruned to eliminate duplicates Z: 8 7.344 1.903 0.165 0.491 1.000 0.429 N 1.264 8 residues pruned to eliminate duplicates Z: 9 8.029 1.826 0.261 0.558 0.875 0.625 N 1.332 10 residues pruned to eliminate duplicates Z: 7 7.672 1.882 0.263 0.637 0.833 0.333 CB 1.390 9 residues pruned to eliminate duplicates Z: 9 9.501 1.585 0.298 0.800 1.000 0.625 CB 1.256 7 residues pruned to eliminate duplicates Z: 8 8.602 1.724 0.248 0.733 1.000 0.571 CB 1.226 8 residues pruned to eliminate duplicates Z: 7 7.535 1.868 0.020 0.733 1.000 0.667 CB 1.308 7 residues pruned to eliminate duplicates Z: 12 8.682 1.899 0.333 0.461 0.818 0.636 CB 1.314 14 residues pruned to eliminate duplicates Z: 7 6.470 1.715 0.627 0.316 0.833 0.167 N 1.392 9 residues pruned to eliminate duplicates Z: 6 5.753 1.871 0.258 0.241 1.000 0.600 CB 1.475 8 residues pruned to eliminate duplicates Z: 12 9.660 1.726 0.368 0.700 0.818 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 17 8.974 1.693 0.371 0.461 0.812 0.250 CB 1.238 15 residues pruned to eliminate duplicates Z: 8 9.269 1.762 0.248 0.867 0.857 0.714 CB 1.360 8 residues pruned to eliminate duplicates Z: 9 7.561 1.643 0.213 0.850 0.875 0.750 CB 1.135 9 residues pruned to eliminate duplicates Z: 13 12.749 2.015 0.210 0.630 1.000 0.583 CB 1.336 13 residues pruned to eliminate duplicates Z: 13 8.403 1.829 0.243 0.477 0.833 0.333 N 1.310 13 residues pruned to eliminate duplicates Z: 14 11.354 1.825 0.306 0.669 0.923 0.615 CB 1.224 14 residues pruned to eliminate duplicates Z: 14 11.305 1.853 0.121 0.764 1.000 0.615 CB 1.195 14 residues pruned to eliminate duplicates Z: 6 2.870 1.898 -0.268 0.562 1.000 0.600 CB 0.870 6 residues pruned to eliminate duplicates Z: 10 2.029 1.812 0.128 0.228 0.778 0.444 CB 0.584 7 residues pruned to eliminate duplicates Z: 7 3.342 2.007 -0.088 0.391 0.833 0.333 CB 1.003 7 residues pruned to eliminate duplicates Z: 7 5.816 1.776 0.514 0.403 0.833 0.500 CB 1.173 Z: 7 5.477 1.748 0.554 0.483 0.833 0.167 N 1.005 7 residues pruned to eliminate duplicates Z: 10 8.480 1.980 0.050 0.492 0.889 0.444 N 1.542 6 residues pruned to eliminate duplicates Z: 6 6.102 1.969 -0.095 0.660 1.000 0.600 CB 1.320 5 residues pruned to eliminate duplicates Z: 6 8.600 1.724 0.307 0.742 1.000 0.800 N 1.374 6 residues pruned to eliminate duplicates Z: 6 7.847 1.919 -0.027 0.837 1.000 1.000 CB 1.406 5 residues pruned to eliminate duplicates Z: 6 5.108 1.855 -0.182 0.712 1.000 0.400 CB 1.242 6 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 7 D: 10 E: 9 F: 9 G: 16 H: 13 CC for partial structure against native data = 13.14 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.444, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 967 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 180 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.654 2.003 -0.108 0.681 0.833 0.500 N 1.543 B: 8 6.712 1.974 0.223 0.429 0.714 0.571 N 1.584 4 residues pruned to eliminate duplicates C: 7 8.975 2.184 -0.040 0.632 0.833 0.500 CB 1.851 8 residues pruned to eliminate duplicates D: 9 5.620 1.972 0.389 0.331 0.625 0.500 CB 1.397 E: 9 6.399 1.703 0.125 0.644 0.875 0.625 N 1.179 8 residues pruned to eliminate duplicates F: 13 10.085 1.869 0.150 0.821 0.917 0.833 CB 1.118 G: 14 13.021 1.893 0.400 0.792 0.923 0.692 CB 1.143 12 residues pruned to eliminate duplicates H: 9 2.323 1.670 -0.037 0.359 0.625 0.500 CB 0.951 I: 6 3.491 1.698 0.126 0.493 0.600 0.600 N 1.371 J: 11 10.749 1.913 0.189 0.805 0.900 0.700 O 1.273 K: 7 2.692 1.743 0.342 0.329 0.833 0.500 N 0.680 L: 9 13.050 1.981 0.169 0.871 1.000 1.000 CB 1.453 9 residues pruned to eliminate duplicates M: 12 7.406 1.945 -0.024 0.603 0.818 0.545 CB 1.304 6 residues pruned to eliminate duplicates N: 6 6.674 1.699 0.110 0.788 1.000 0.800 CB 1.228 O: 10 7.332 1.803 0.499 0.382 0.778 0.444 CB 1.319 8 residues pruned to eliminate duplicates P: 7 10.187 1.943 0.251 0.851 1.000 0.667 CB 1.267 7 residues pruned to eliminate duplicates 6 1.363 1.496 0.325 0.535 0.400 0.400 CB 0.743 ? 9 1.635 1.436 0.004 0.282 0.875 0.500 CB 0.586 ? Q: 7 7.291 1.731 0.781 0.783 0.833 0.667 CB 0.903 R: 8 2.952 1.554 -0.121 0.403 0.714 0.429 O 1.266 S: 9 3.493 1.470 0.287 0.295 0.875 0.625 N 0.938 T: 10 7.049 1.924 0.364 0.425 0.778 0.667 CB 1.245 9 residues pruned to eliminate duplicates 6 0.824 1.336 -0.192 0.300 0.400 0.400 CB 1.067 ? U: 8 3.165 1.544 0.221 0.714 0.857 0.714 CB 0.610 V: 14 9.736 1.802 0.111 0.794 0.923 0.692 CB 1.129 14 residues pruned to eliminate duplicates W: 12 13.009 1.908 0.240 0.835 1.000 0.727 CB 1.242 11 residues pruned to eliminate duplicates X: 10 6.147 1.797 0.551 0.408 0.667 0.667 N 1.215 10 residues pruned to eliminate duplicates Y: 8 4.359 1.726 0.224 0.205 0.857 0.429 O 1.290 Z: 10 5.396 1.822 0.062 0.326 0.889 0.444 CB 1.266 Z: 6 4.651 1.618 0.645 0.294 0.800 0.400 CB 1.231 5 residues pruned to eliminate duplicates Z: 15 9.203 1.692 0.066 0.804 0.929 0.714 CB 1.126 15 residues pruned to eliminate duplicates Z: 12 7.646 1.737 0.238 0.732 0.909 0.727 CB 0.958 12 residues pruned to eliminate duplicates Z: 8 3.645 1.944 0.040 0.372 0.714 0.286 CB 1.094 8 residues pruned to eliminate duplicates Z: 9 3.645 1.341 1.101 0.349 0.625 0.500 CB 0.862 Z: 12 5.714 1.701 0.160 0.308 0.818 0.455 N 1.320 8 residues pruned to eliminate duplicates Z: 11 4.197 1.565 0.464 0.176 0.800 0.300 CB 1.070 Z: 13 11.738 1.883 0.343 0.760 0.917 0.750 CB 1.160 13 residues pruned to eliminate duplicates Z: 9 10.808 1.789 0.578 0.700 1.000 0.500 CB 1.128 9 residues pruned to eliminate duplicates Z: 6 3.670 1.706 0.317 0.373 0.600 0.600 N 1.394 Z: 11 5.600 1.786 0.125 0.450 0.700 0.600 N 1.327 20 residues pruned to eliminate duplicates Z: 11 2.525 1.482 0.266 0.283 0.700 0.600 CB 0.776 Z: 10 2.605 1.182 0.877 0.219 0.667 0.444 CB 0.817 Z: 9 3.410 1.375 0.406 0.280 0.875 0.500 O 0.914 Z: 7 4.222 1.719 0.343 0.252 0.833 0.333 O 1.192 7 residues pruned to eliminate duplicates Z: 19 7.803 1.683 0.387 0.396 0.667 0.444 CB 1.320 15 residues pruned to eliminate duplicates Z: 8 4.903 1.692 0.080 0.671 0.714 0.286 N 1.213 Z: 7 2.987 1.401 0.593 0.399 0.500 0.500 C 1.216 Z: 8 3.717 1.605 0.390 0.450 0.714 0.429 CB 0.928 Z: 6 2.108 1.251 0.213 0.302 0.800 0.400 CB 0.968 Z: 7 9.499 1.797 0.369 0.739 1.000 0.833 N 1.273 Z: 7 2.672 1.315 0.253 0.403 0.833 0.333 CB 0.880 Z: 6 4.073 1.889 -0.257 0.467 1.000 0.400 N 1.342 6 residues pruned to eliminate duplicates 6 0.813 1.193 0.495 0.291 0.400 0.400 CB 0.644 ? Using tripeptides from previous cycle as seeds Z: 6 3.862 1.701 -0.017 0.401 0.800 0.800 CB 1.434 6 residues pruned to eliminate duplicates Z: 8 5.196 1.903 0.119 0.253 0.857 0.286 CB 1.428 8 residues pruned to eliminate duplicates Z: 8 3.573 1.878 -0.059 0.273 0.857 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 7 2.219 1.860 -0.371 0.283 0.667 0.500 CB 1.486 7 residues pruned to eliminate duplicates Z: 9 4.507 1.854 0.093 0.351 0.750 0.625 CB 1.232 9 residues pruned to eliminate duplicates Z: 13 14.095 1.986 0.298 0.701 0.917 0.500 CB 1.434 12 residues pruned to eliminate duplicates Z: 13 12.015 1.725 0.363 0.776 0.833 0.583 N 1.387 13 residues pruned to eliminate duplicates Z: 10 12.187 1.960 0.639 0.759 0.889 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 13.850 2.041 0.232 0.762 1.000 0.778 CB 1.455 12 residues pruned to eliminate duplicates Z: 12 15.500 1.922 0.330 0.855 1.000 0.727 CB 1.349 11 residues pruned to eliminate duplicates Z: 11 16.216 1.981 0.333 0.831 1.000 0.700 N 1.459 11 residues pruned to eliminate duplicates Z: 11 12.240 1.962 0.290 0.813 0.900 0.800 CB 1.294 11 residues pruned to eliminate duplicates Z: 6 3.876 1.844 0.267 0.515 0.600 0.400 N 1.219 6 residues pruned to eliminate duplicates Z: 6 3.011 1.867 0.361 0.300 0.400 0.400 N 1.657 6 residues pruned to eliminate duplicates Z: 7 2.927 1.696 0.229 0.261 0.500 0.333 CB 1.506 7 residues pruned to eliminate duplicates Z: 6 3.168 1.834 0.289 0.459 0.400 0.200 N 1.561 6 residues pruned to eliminate duplicates Z: 11 12.206 1.880 0.452 0.548 0.900 0.600 N 1.498 11 residues pruned to eliminate duplicates Z: 6 3.910 1.432 0.117 0.425 1.000 0.800 N 1.182 6 residues pruned to eliminate duplicates Z: 12 11.028 1.860 0.201 0.496 1.000 0.545 CB 1.495 12 residues pruned to eliminate duplicates Z: 7 4.478 1.449 0.415 0.239 1.000 0.000 N 1.208 7 residues pruned to eliminate duplicates Z: 9 5.993 1.799 0.182 0.561 0.750 0.625 CB 1.253 16 residues pruned to eliminate duplicates Z: 9 7.940 1.723 -0.054 0.817 1.000 0.875 CB 1.308 9 residues pruned to eliminate duplicates Z: 8 11.361 1.801 0.301 0.775 1.000 0.714 CB 1.436 8 residues pruned to eliminate duplicates Z: 9 6.965 1.794 0.065 0.678 0.875 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 7 2.641 1.500 0.353 0.239 0.667 0.500 CB 1.079 Z: 7 6.332 1.742 0.715 0.340 0.833 0.667 N 1.236 8 residues pruned to eliminate duplicates Z: 6 3.927 1.646 0.405 0.387 1.000 0.600 O 0.857 Z: 10 7.953 1.784 0.351 0.516 0.778 0.556 CB 1.393 16 residues pruned to eliminate duplicates Z: 14 6.739 1.721 0.072 0.411 0.846 0.385 N 1.314 8 residues pruned to eliminate duplicates Z: 8 5.704 2.044 0.132 0.481 0.571 0.571 CB 1.661 8 residues pruned to eliminate duplicates Z: 8 5.728 2.006 -0.123 0.419 0.857 0.286 CB 1.562 8 residues pruned to eliminate duplicates Z: 6 7.637 2.192 0.257 0.334 0.800 0.200 CB 1.858 6 residues pruned to eliminate duplicates Z: 13 13.368 2.016 0.172 0.644 0.917 0.667 CB 1.557 28 residues pruned to eliminate duplicates Z: 6 4.346 1.849 0.154 0.233 0.800 0.600 O 1.553 6 residues pruned to eliminate duplicates Z: 11 8.172 1.879 0.228 0.404 0.900 0.300 CB 1.377 15 residues pruned to eliminate duplicates Z: 9 11.292 1.826 0.442 0.811 0.875 0.375 CB 1.322 9 residues pruned to eliminate duplicates Z: 9 11.767 1.809 0.347 0.809 1.000 0.875 CB 1.304 9 residues pruned to eliminate duplicates Z: 15 11.423 1.790 0.333 0.609 0.857 0.429 CB 1.346 15 residues pruned to eliminate duplicates Z: 11 13.335 1.599 0.533 0.860 1.000 0.700 CB 1.265 10 residues pruned to eliminate duplicates Z: 9 8.471 1.794 0.469 0.879 0.875 0.375 CB 0.942 10 residues pruned to eliminate duplicates Z: 7 11.590 1.756 0.421 0.876 1.000 1.000 O 1.378 7 residues pruned to eliminate duplicates Z: 7 6.789 1.988 0.173 0.526 0.833 0.333 CB 1.390 12 residues pruned to eliminate duplicates Z: 7 5.108 1.864 0.124 0.414 0.833 0.333 N 1.307 7 residues pruned to eliminate duplicates Z: 8 5.002 1.965 0.224 0.341 0.857 0.286 CB 1.091 8 residues pruned to eliminate duplicates Z: 9 5.573 2.016 -0.256 0.516 0.875 0.250 CB 1.478 9 residues pruned to eliminate duplicates Z: 13 5.713 1.891 -0.075 0.436 0.750 0.417 CB 1.343 13 residues pruned to eliminate duplicates Z: 14 6.572 1.904 -0.051 0.507 0.769 0.385 CB 1.303 13 residues pruned to eliminate duplicates Z: 6 9.324 1.960 0.028 0.855 1.000 1.000 CB 1.528 6 residues pruned to eliminate duplicates Z: 7 7.092 1.904 0.075 0.683 0.833 0.833 CB 1.435 7 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 7 D: 12 E: 11 F: 10 G: 11 H: 17 I: 15 CC for partial structure against native data = 16.91 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.431, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 999 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.469 1.940 -0.176 0.562 0.857 0.429 CB 1.421 B: 6 5.375 1.402 0.825 0.457 1.000 0.200 CB 0.981 C: 13 9.792 1.783 0.287 0.760 0.917 0.750 CB 1.067 D: 10 4.004 1.651 0.142 0.343 0.667 0.556 CB 1.260 E: 7 15.909 2.013 0.525 0.844 1.000 0.833 N 1.574 F: 7 4.151 1.999 -0.012 0.564 0.833 0.667 CB 0.968 5 residues pruned to eliminate duplicates G: 12 8.443 1.893 0.249 0.462 0.727 0.545 N 1.539 H: 11 4.796 1.668 0.005 0.431 0.900 0.500 CB 1.079 10 residues pruned to eliminate duplicates I: 6 7.654 1.739 0.336 0.807 1.000 0.600 CB 1.127 J: 8 13.455 1.987 0.383 0.887 1.000 0.857 N 1.334 6 residues pruned to eliminate duplicates K: 9 3.301 1.697 0.177 0.387 0.875 0.625 N 0.753 L: 8 3.867 1.845 -0.066 0.436 0.857 0.571 CB 1.057 M: 15 9.071 1.613 0.442 0.403 0.857 0.357 CB 1.346 N: 8 3.370 1.647 0.251 0.559 0.571 0.429 CB 1.022 O: 10 8.913 1.953 0.333 0.576 0.778 0.444 CB 1.364 10 residues pruned to eliminate duplicates P: 6 9.043 1.780 0.373 0.760 1.000 0.800 CB 1.314 Q: 6 2.754 1.756 0.044 0.371 0.800 0.400 CB 0.964 R: 7 5.107 1.680 0.164 0.722 0.833 0.667 CB 1.047 7 residues pruned to eliminate duplicates S: 9 8.574 1.738 0.480 0.760 0.875 0.500 CB 1.069 8 residues pruned to eliminate duplicates T: 10 4.024 1.469 0.159 0.580 0.778 0.556 CB 0.938 9 residues pruned to eliminate duplicates U: 13 8.278 1.802 0.413 0.441 0.833 0.583 CB 1.197 15 residues pruned to eliminate duplicates V: 10 7.984 1.861 0.221 0.528 0.778 0.556 N 1.465 11 residues pruned to eliminate duplicates W: 9 6.065 1.676 0.213 0.504 0.875 0.125 N 1.201 X: 6 4.468 1.954 0.038 0.350 0.800 0.600 CB 1.449 Y: 6 3.241 1.504 1.174 0.349 0.600 0.400 CB 0.870 Z: 8 11.550 1.715 0.602 0.845 1.000 0.857 O 1.181 Z: 11 7.790 1.876 0.335 0.491 0.800 0.600 CB 1.241 11 residues pruned to eliminate duplicates Z: 9 4.499 1.732 0.066 0.315 0.875 0.625 CB 1.208 9 residues pruned to eliminate duplicates 8 1.400 1.559 -0.244 0.379 0.857 0.571 CB 0.596 ? Z: 6 7.126 1.771 0.225 0.776 1.000 0.800 N 1.152 Z: 10 10.866 1.689 0.316 0.827 1.000 0.667 CB 1.228 Z: 13 10.163 1.702 0.370 0.460 1.000 0.500 CB 1.310 11 residues pruned to eliminate duplicates Z: 13 13.852 1.869 0.481 0.760 0.917 0.417 CB 1.250 10 residues pruned to eliminate duplicates Z: 8 10.919 1.760 0.395 0.821 1.000 0.571 CB 1.273 8 residues pruned to eliminate duplicates Z: 14 8.896 1.747 0.285 0.782 0.923 0.615 CB 0.929 12 residues pruned to eliminate duplicates Z: 8 6.859 1.928 0.803 0.314 0.714 0.286 CB 1.282 8 residues pruned to eliminate duplicates Z: 11 14.256 1.973 0.412 0.836 0.900 0.700 N 1.346 11 residues pruned to eliminate duplicates Z: 11 9.114 1.848 0.229 0.459 0.900 0.600 N 1.470 11 residues pruned to eliminate duplicates Z: 11 7.275 1.802 0.441 0.335 0.800 0.400 CB 1.326 11 residues pruned to eliminate duplicates Z: 8 2.403 1.338 0.283 0.329 0.714 0.571 CB 0.894 Z: 7 3.335 1.380 0.589 0.365 0.833 0.500 CB 0.862 Z: 6 2.188 1.340 0.373 0.433 0.800 0.400 CB 0.713 Z: 8 3.430 1.618 0.263 0.384 0.857 0.571 CB 0.838 8 residues pruned to eliminate duplicates Z: 7 7.308 1.830 0.331 0.609 1.000 0.500 N 1.104 7 residues pruned to eliminate duplicates 7 1.691 1.893 -0.051 0.475 0.667 0.333 CB 0.590 ? Z: 6 4.881 1.830 0.395 0.786 0.800 0.800 CB 0.831 Z: 14 5.286 1.708 0.125 0.379 0.692 0.462 O 1.254 14 residues pruned to eliminate duplicates Z: 13 3.658 1.411 0.273 0.328 0.667 0.417 CB 1.066 Using tripeptides from previous cycle as seeds Z: 6 3.697 1.481 0.587 0.279 0.800 0.800 N 1.128 Z: 6 2.791 1.612 0.061 0.326 1.000 0.200 N 0.884 Z: 13 6.277 1.744 0.066 0.390 0.833 0.333 N 1.314 25 residues pruned to eliminate duplicates Z: 6 2.468 1.466 0.074 0.286 0.800 0.400 CB 1.115 Z: 6 9.223 2.006 0.502 0.711 0.800 0.600 N 1.413 6 residues pruned to eliminate duplicates Z: 10 14.821 1.999 0.419 0.761 0.889 0.778 N 1.554 10 residues pruned to eliminate duplicates Z: 12 10.859 1.925 0.144 0.661 0.909 0.545 N 1.409 12 residues pruned to eliminate duplicates Z: 12 12.877 1.915 0.162 0.801 1.000 0.636 CB 1.340 12 residues pruned to eliminate duplicates Z: 11 9.729 1.937 0.290 0.634 0.800 0.300 N 1.358 11 residues pruned to eliminate duplicates Z: 11 11.656 1.990 0.024 0.757 1.000 0.700 N 1.439 11 residues pruned to eliminate duplicates Z: 12 13.591 1.888 0.316 0.820 0.909 0.636 N 1.375 12 residues pruned to eliminate duplicates Z: 10 7.109 1.855 0.100 0.564 0.889 0.667 N 1.228 10 residues pruned to eliminate duplicates Z: 7 8.487 1.919 0.293 0.727 1.000 0.667 N 1.138 7 residues pruned to eliminate duplicates Z: 6 3.521 1.713 0.133 0.440 1.000 0.400 CB 0.863 6 residues pruned to eliminate duplicates Z: 12 10.888 1.885 0.363 0.486 0.818 0.545 N 1.585 12 residues pruned to eliminate duplicates Z: 13 10.980 1.869 0.353 0.446 0.917 0.583 CB 1.446 12 residues pruned to eliminate duplicates Z: 6 5.046 1.715 0.321 0.348 0.800 0.200 O 1.468 6 residues pruned to eliminate duplicates Z: 14 6.907 1.817 0.230 0.318 0.769 0.462 CB 1.363 14 residues pruned to eliminate duplicates Z: 12 10.450 1.833 0.414 0.469 0.818 0.636 CB 1.533 12 residues pruned to eliminate duplicates Z: 11 8.516 1.732 0.199 0.674 1.000 0.600 CB 1.105 7 residues pruned to eliminate duplicates Z: 10 10.018 1.752 0.349 0.807 0.889 0.667 CB 1.216 11 residues pruned to eliminate duplicates Z: 9 9.476 1.747 0.485 0.740 0.875 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 8 8.337 1.889 -0.066 0.712 1.000 0.429 CB 1.473 8 residues pruned to eliminate duplicates Z: 10 8.496 1.711 0.329 0.652 0.778 0.556 N 1.390 11 residues pruned to eliminate duplicates Z: 9 7.157 1.610 0.300 0.762 0.875 0.625 CB 1.095 9 residues pruned to eliminate duplicates Z: 10 7.772 1.647 0.652 0.659 0.778 0.667 CB 1.057 9 residues pruned to eliminate duplicates Z: 7 12.801 1.772 0.910 0.844 1.000 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 6 6.123 1.777 0.514 0.401 0.800 0.400 CB 1.412 6 residues pruned to eliminate duplicates Z: 14 10.566 1.776 0.486 0.382 0.923 0.385 CB 1.364 13 residues pruned to eliminate duplicates Z: 6 5.255 1.429 0.893 0.462 1.000 0.800 CA 0.903 6 residues pruned to eliminate duplicates Z: 13 9.325 1.823 0.440 0.417 0.833 0.250 CB 1.341 13 residues pruned to eliminate duplicates Z: 6 6.468 1.325 0.686 0.817 1.000 1.000 N 0.983 6 residues pruned to eliminate duplicates Z: 11 13.873 1.951 0.596 0.533 1.000 0.500 CB 1.364 14 residues pruned to eliminate duplicates Z: 6 3.215 1.681 -0.168 0.419 1.000 0.600 CB 1.118 9 residues pruned to eliminate duplicates Z: 9 7.055 2.011 0.068 0.412 0.875 0.500 CB 1.455 9 residues pruned to eliminate duplicates Z: 10 6.892 1.940 -0.083 0.474 1.000 0.333 CB 1.325 10 residues pruned to eliminate duplicates Z: 15 9.082 1.887 0.197 0.516 0.929 0.357 CB 1.139 17 residues pruned to eliminate duplicates Z: 7 8.090 1.908 0.215 0.647 0.833 0.333 N 1.491 7 residues pruned to eliminate duplicates Z: 13 10.971 1.896 0.220 0.553 0.917 0.167 CB 1.419 14 residues pruned to eliminate duplicates Z: 9 8.628 1.798 0.326 0.777 0.875 0.500 CB 1.145 9 residues pruned to eliminate duplicates Z: 13 12.662 1.907 0.304 0.632 1.000 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 9 9.228 1.599 0.424 0.874 0.875 0.750 CB 1.191 8 residues pruned to eliminate duplicates Z: 10 10.523 1.803 0.166 0.848 1.000 0.444 CB 1.237 10 residues pruned to eliminate duplicates Z: 14 9.439 1.854 0.190 0.690 0.846 0.615 CB 1.179 14 residues pruned to eliminate duplicates Z: 8 7.595 1.603 0.393 0.782 0.857 0.571 CB 1.170 8 residues pruned to eliminate duplicates Z: 7 7.748 1.925 0.361 0.571 0.833 0.500 CB 1.352 4 residues pruned to eliminate duplicates Z: 6 3.762 1.684 0.224 0.319 0.800 0.400 CB 1.246 6 residues pruned to eliminate duplicates Z: 15 9.814 1.927 0.450 0.530 0.786 0.500 CB 1.161 18 residues pruned to eliminate duplicates Z: 10 7.631 1.872 0.304 0.511 0.778 0.556 CB 1.324 10 residues pruned to eliminate duplicates Z: 12 8.374 2.037 0.194 0.450 0.818 0.364 CB 1.335 12 residues pruned to eliminate duplicates Z: 12 8.622 1.777 0.417 0.473 0.818 0.455 CB 1.297 12 residues pruned to eliminate duplicates Z: 8 6.759 2.003 0.293 0.553 0.714 0.571 CB 1.311 9 residues pruned to eliminate duplicates Z: 8 6.006 1.671 0.197 0.641 0.714 0.429 O 1.393 Z: 7 3.464 1.666 0.799 0.243 0.500 0.000 CB 1.270 Z: 9 4.930 1.677 0.300 0.528 0.750 0.625 CB 1.037 24 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 6 B: 14 C: 12 D: 14 E: 8 F: 11 G: 16 H: 14 I: 7 CC for partial structure against native data = 16.79 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.449, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.718 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 993 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.663 1.978 -0.214 0.635 1.000 0.625 CB 1.535 B: 9 6.559 1.901 -0.022 0.588 0.875 0.500 N 1.311 9 residues pruned to eliminate duplicates C: 9 8.339 1.789 0.284 0.511 0.875 0.500 CB 1.451 D: 8 5.804 1.781 0.113 0.514 0.857 0.571 CB 1.274 7 residues pruned to eliminate duplicates E: 9 8.137 1.951 0.486 0.526 0.750 0.625 CB 1.290 F: 9 4.963 1.687 0.290 0.372 0.750 0.625 CB 1.232 G: 8 6.662 1.392 0.980 0.782 0.857 0.857 N 0.832 H: 7 12.839 2.010 0.183 0.868 1.000 0.500 N 1.612 I: 13 6.542 1.830 0.051 0.608 0.833 0.500 CB 1.063 J: 17 7.680 1.601 0.206 0.365 0.938 0.438 N 1.226 9 residues pruned to eliminate duplicates K: 8 7.576 1.858 0.025 0.826 1.000 0.857 CB 1.133 L: 7 6.486 1.698 0.547 0.542 0.667 0.333 CB 1.450 M: 7 9.493 1.965 0.469 0.728 0.833 0.333 N 1.312 7 residues pruned to eliminate duplicates N: 6 2.932 1.686 -0.014 0.589 0.800 0.600 CB 0.906 O: 8 6.677 1.956 0.033 0.469 0.857 0.571 CB 1.503 9 residues pruned to eliminate duplicates P: 11 4.638 1.819 0.062 0.273 0.800 0.400 CB 1.229 10 residues pruned to eliminate duplicates Q: 9 7.710 1.709 0.483 0.860 1.000 0.750 CB 0.790 7 residues pruned to eliminate duplicates R: 7 5.878 1.618 0.313 0.621 0.833 0.667 N 1.209 S: 7 7.864 1.789 0.257 0.801 0.833 0.333 CB 1.316 7 residues pruned to eliminate duplicates T: 7 3.654 1.489 0.369 0.377 0.833 0.667 CB 1.001 U: 11 9.165 1.924 0.349 0.472 0.800 0.500 CB 1.436 9 residues pruned to eliminate duplicates V: 7 3.121 1.506 0.666 0.250 0.667 0.500 CB 1.016 W: 6 3.582 2.166 0.056 0.310 0.600 0.600 CB 1.440 6 residues pruned to eliminate duplicates X: 14 6.160 1.774 -0.025 0.305 0.923 0.385 N 1.329 10 residues pruned to eliminate duplicates Y: 10 6.328 1.832 0.104 0.830 0.889 0.556 CB 0.883 Z: 8 8.672 1.677 0.450 0.839 0.857 0.571 O 1.174 Z: 6 4.012 1.529 0.354 0.379 0.800 0.600 N 1.233 6 residues pruned to eliminate duplicates Z: 9 7.605 1.672 0.600 0.666 1.000 0.875 CB 0.862 9 residues pruned to eliminate duplicates 6 1.156 1.235 0.554 0.425 0.800 0.600 CB 0.364 ? Z: 6 2.349 1.619 0.023 0.294 0.600 0.400 CB 1.331 Z: 8 5.891 1.736 0.540 0.591 0.857 0.714 CB 0.890 5 residues pruned to eliminate duplicates Z: 7 5.547 1.523 0.571 0.762 0.833 0.500 O 0.900 5 residues pruned to eliminate duplicates Z: 10 10.076 1.893 0.211 0.774 1.000 0.556 N 1.150 7 residues pruned to eliminate duplicates Z: 8 6.521 1.835 -0.085 0.846 1.000 0.571 CB 1.090 8 residues pruned to eliminate duplicates Z: 9 10.743 1.908 0.218 0.813 0.875 0.875 N 1.423 8 residues pruned to eliminate duplicates Z: 7 5.216 1.895 0.185 0.689 0.667 0.667 N 1.197 7 residues pruned to eliminate duplicates Z: 14 4.551 1.448 0.444 0.302 0.692 0.462 N 1.087 14 residues pruned to eliminate duplicates Z: 6 3.299 1.418 0.225 0.473 0.800 0.600 CB 1.091 6 1.273 1.335 0.057 0.569 0.800 0.600 CB 0.472 ? Z: 7 2.841 1.307 0.750 0.243 0.833 0.500 CB 0.819 Z: 9 3.875 1.585 0.353 0.581 0.625 0.500 CB 0.945 9 residues pruned to eliminate duplicates 7 1.801 1.394 -0.114 0.358 1.000 0.833 O 0.694 ? Z: 11 3.868 1.523 0.339 0.285 1.000 0.500 N 0.764 6 1.683 1.282 0.268 0.310 0.600 0.400 N 0.954 ? Z: 11 5.164 1.488 0.360 0.419 0.900 0.500 CB 0.976 Z: 14 4.673 1.432 0.530 0.222 0.692 0.231 CB 1.183 9 1.409 1.348 0.206 0.087 0.750 0.375 CB 0.696 ? Z: 8 4.668 1.641 0.159 0.552 0.857 0.571 CB 1.028 6 residues pruned to eliminate duplicates Z: 7 4.997 1.649 0.153 0.761 0.833 0.667 O 1.021 7 residues pruned to eliminate duplicates Z: 13 6.993 1.808 0.332 0.278 0.750 0.417 CB 1.435 13 residues pruned to eliminate duplicates Z: 6 4.095 1.728 0.319 0.400 0.800 0.600 N 1.116 6 residues pruned to eliminate duplicates Z: 6 2.670 1.203 0.366 0.432 0.800 0.800 C 0.974 Z: 8 10.130 1.967 0.556 0.574 0.857 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 10 8.828 1.765 0.462 0.690 0.889 0.556 CB 1.077 10 residues pruned to eliminate duplicates 6 1.988 1.321 0.416 0.498 1.000 0.600 CB 0.476 ? Z: 10 6.339 1.691 0.268 0.487 0.889 0.444 CB 1.123 Using tripeptides from previous cycle as seeds Z: 8 2.557 1.609 -0.066 0.423 0.714 0.286 CB 0.975 8 residues pruned to eliminate duplicates Z: 9 3.306 1.518 0.016 0.395 0.875 0.375 CB 0.969 9 residues pruned to eliminate duplicates Z: 8 3.659 1.577 0.211 0.346 0.714 0.571 CB 1.198 8 residues pruned to eliminate duplicates Z: 6 3.075 1.746 0.041 0.437 0.800 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 12 6.382 1.741 0.140 0.484 0.727 0.364 N 1.354 10 residues pruned to eliminate duplicates 6 1.932 1.472 0.436 0.492 0.800 0.200 N 0.515 ? Z: 7 12.442 2.029 0.252 0.819 1.000 0.667 CB 1.516 7 residues pruned to eliminate duplicates Z: 12 13.369 1.919 0.243 0.704 0.909 0.636 N 1.544 12 residues pruned to eliminate duplicates Z: 6 11.995 2.067 0.325 0.831 1.000 0.800 N 1.472 6 residues pruned to eliminate duplicates Z: 9 12.567 2.004 0.234 0.793 1.000 0.750 N 1.390 9 residues pruned to eliminate duplicates Z: 11 14.257 1.948 0.320 0.865 1.000 0.800 N 1.285 11 residues pruned to eliminate duplicates Z: 11 10.615 1.901 0.169 0.747 0.900 0.500 N 1.346 10 residues pruned to eliminate duplicates Z: 12 11.347 1.959 0.081 0.753 0.909 0.636 N 1.417 12 residues pruned to eliminate duplicates Z: 12 13.599 1.958 0.294 0.784 0.909 0.545 CB 1.386 12 residues pruned to eliminate duplicates Z: 12 10.614 1.852 0.405 0.634 0.818 0.364 N 1.325 11 residues pruned to eliminate duplicates Z: 9 11.423 1.788 0.618 0.767 1.000 0.625 N 1.102 10 residues pruned to eliminate duplicates Z: 7 5.080 1.538 0.214 0.485 1.000 0.500 N 1.128 7 residues pruned to eliminate duplicates Z: 17 9.190 1.709 0.302 0.398 0.938 0.562 CB 1.227 17 residues pruned to eliminate duplicates Z: 7 5.019 1.419 0.744 0.462 0.833 0.333 CB 1.033 7 residues pruned to eliminate duplicates Z: 11 10.576 1.894 0.270 0.476 0.900 0.600 N 1.582 11 residues pruned to eliminate duplicates Z: 12 7.950 1.872 0.110 0.315 0.909 0.182 N 1.557 12 residues pruned to eliminate duplicates Z: 13 7.880 1.862 0.242 0.347 0.750 0.417 CB 1.549 13 residues pruned to eliminate duplicates Z: 13 7.965 1.841 0.464 0.300 0.750 0.333 CB 1.423 13 residues pruned to eliminate duplicates Z: 7 7.458 1.962 0.116 0.699 0.833 0.500 CB 1.392 7 residues pruned to eliminate duplicates Z: 7 5.634 1.791 0.384 0.507 0.667 0.333 N 1.383 8 residues pruned to eliminate duplicates Z: 7 7.118 1.873 0.173 0.643 0.833 0.333 CB 1.389 6 residues pruned to eliminate duplicates Z: 8 12.658 1.734 0.783 0.807 0.857 0.571 CB 1.381 9 residues pruned to eliminate duplicates Z: 8 12.274 1.779 0.689 0.826 1.000 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 17 9.146 1.650 0.694 0.473 0.688 0.375 CB 1.222 17 residues pruned to eliminate duplicates Z: 11 9.904 1.905 0.328 0.484 0.900 0.400 CB 1.398 12 residues pruned to eliminate duplicates Z: 8 6.404 1.655 0.648 0.449 1.000 0.286 CB 0.935 8 residues pruned to eliminate duplicates Z: 6 7.211 1.553 0.787 0.411 1.000 0.600 N 1.275 6 residues pruned to eliminate duplicates Z: 14 9.799 1.756 0.282 0.499 0.923 0.538 CB 1.309 23 residues pruned to eliminate duplicates Z: 6 4.022 1.487 0.802 0.292 1.000 0.200 O 0.848 6 residues pruned to eliminate duplicates Z: 9 7.488 2.000 0.177 0.386 0.875 0.375 CB 1.452 9 residues pruned to eliminate duplicates Z: 10 8.474 1.903 0.080 0.627 1.000 0.333 CB 1.220 15 residues pruned to eliminate duplicates Z: 10 9.482 1.706 0.392 0.790 0.778 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 15 11.293 1.897 0.218 0.581 0.929 0.357 CB 1.301 14 residues pruned to eliminate duplicates Z: 7 7.030 1.854 0.131 0.856 1.000 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 20 11.946 1.786 0.273 0.570 0.842 0.474 CB 1.338 15 residues pruned to eliminate duplicates Z: 10 9.257 1.752 0.260 0.882 1.000 0.778 CB 1.012 9 residues pruned to eliminate duplicates Z: 10 8.663 1.735 0.398 0.854 0.889 0.556 CB 0.988 10 residues pruned to eliminate duplicates Z: 10 6.107 1.535 0.338 0.643 0.778 0.444 CB 1.115 10 residues pruned to eliminate duplicates Z: 8 5.675 1.615 0.374 0.800 0.714 0.714 O 1.040 8 residues pruned to eliminate duplicates Z: 12 7.457 1.821 0.341 0.534 0.909 0.636 CB 0.979 12 residues pruned to eliminate duplicates Z: 7 5.303 1.525 0.807 0.568 1.000 0.333 CB 0.735 7 residues pruned to eliminate duplicates Z: 8 7.153 1.871 0.607 0.489 0.714 0.286 CB 1.272 9 residues pruned to eliminate duplicates Z: 9 4.701 1.459 0.186 0.563 1.000 0.625 CB 0.903 Z: 10 8.702 1.815 0.656 0.554 0.778 0.667 CB 1.177 20 residues pruned to eliminate duplicates Z: 8 6.731 1.967 0.597 0.576 0.714 0.714 CB 1.053 8 residues pruned to eliminate duplicates Z: 6 4.732 1.418 1.072 0.619 0.800 0.400 CB 0.805 6 residues pruned to eliminate duplicates Z: 14 10.353 1.971 0.429 0.549 0.846 0.462 CB 1.149 14 residues pruned to eliminate duplicates Z: 8 6.504 1.715 0.483 0.549 0.714 0.714 CB 1.290 8 residues pruned to eliminate duplicates Z: 13 10.255 1.924 0.257 0.564 0.833 0.667 CB 1.381 14 residues pruned to eliminate duplicates Z: 7 5.603 1.880 0.093 0.666 0.833 0.833 CB 1.146 7 residues pruned to eliminate duplicates Z: 7 4.141 1.558 0.166 0.336 0.833 0.167 N 1.336 7 residues pruned to eliminate duplicates Z: 7 4.125 1.494 0.513 0.238 0.833 0.500 CB 1.211 7 residues pruned to eliminate duplicates Z: 8 3.688 1.673 0.420 0.222 0.714 0.571 CB 1.138 7 residues pruned to eliminate duplicates Z: 7 4.528 1.391 0.443 0.458 1.000 0.500 N 0.961 6 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 15 D: 12 E: 16 F: 9 G: 15 H: 20 I: 13 J: 9 CC for partial structure against native data = 18.86 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.429, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1020 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.542 1.975 0.014 0.518 0.714 0.571 CB 1.698 B: 11 9.861 1.849 0.332 0.882 1.000 0.900 CB 0.916 C: 7 5.500 1.804 -0.041 0.567 1.000 0.667 N 1.217 D: 13 9.253 1.820 0.381 0.449 0.833 0.583 CB 1.343 7 residues pruned to eliminate duplicates E: 9 7.977 1.957 0.472 0.500 0.750 0.375 CB 1.306 F: 9 4.533 1.847 -0.185 0.392 0.875 0.375 CB 1.365 G: 13 4.935 1.613 0.176 0.464 0.750 0.583 CB 1.039 13 residues pruned to eliminate duplicates H: 7 4.918 1.817 0.048 0.608 0.667 0.667 N 1.427 7 residues pruned to eliminate duplicates I: 9 7.475 1.916 0.283 0.515 0.875 0.500 CB 1.211 7 residues pruned to eliminate duplicates J: 7 5.778 1.559 0.317 0.864 0.833 0.833 O 1.010 K: 9 13.246 1.807 0.603 0.788 1.000 0.625 CB 1.255 L: 7 10.037 1.986 0.362 0.800 0.833 0.833 CB 1.399 M: 6 2.486 1.460 0.655 0.333 0.600 0.200 N 0.919 N: 9 6.350 1.684 0.054 0.839 1.000 0.750 CB 0.946 O: 6 7.078 1.700 0.208 0.842 1.000 0.800 CB 1.148 P: 6 2.297 1.681 0.045 0.464 0.800 0.600 CB 0.759 Q: 7 5.246 1.655 0.399 0.282 1.000 0.667 CB 1.183 R: 6 3.239 1.771 0.024 0.314 1.000 0.800 CB 0.981 5 residues pruned to eliminate duplicates S: 7 7.547 1.761 0.440 0.742 0.833 0.333 O 1.173 T: 7 8.310 1.744 0.757 0.832 0.833 0.333 CB 0.998 7 residues pruned to eliminate duplicates 6 1.410 1.651 0.147 0.387 0.400 0.400 CB 0.938 ? U: 6 3.815 1.403 0.529 0.595 0.800 0.400 O 0.908 V: 6 6.891 1.809 0.492 0.468 0.800 0.400 O 1.475 W: 13 6.677 1.894 -0.097 0.613 0.917 0.667 CB 1.104 X: 16 8.517 1.680 0.341 0.363 0.933 0.467 N 1.212 14 residues pruned to eliminate duplicates Y: 11 8.247 1.787 0.161 0.848 1.000 0.900 CB 0.932 11 residues pruned to eliminate duplicates Z: 7 2.839 1.424 0.073 0.388 0.833 0.667 N 1.025 Z: 10 7.783 1.735 0.342 0.379 1.000 0.556 CB 1.268 9 residues pruned to eliminate duplicates Z: 6 2.662 1.661 0.352 0.541 0.800 0.600 CB 0.636 Z: 8 4.021 1.784 -0.087 0.517 0.857 0.714 CB 1.070 6 residues pruned to eliminate duplicates Z: 9 3.981 1.480 0.250 0.523 0.750 0.625 CB 0.991 Z: 9 8.514 1.821 0.099 0.802 0.875 0.500 CB 1.320 Z: 8 6.629 1.615 0.115 0.872 1.000 1.000 CB 1.014 8 residues pruned to eliminate duplicates Z: 8 3.629 1.647 0.515 0.343 0.571 0.429 CB 1.141 Z: 8 11.412 1.719 0.420 0.768 1.000 0.857 CB 1.392 8 residues pruned to eliminate duplicates Z: 8 6.895 1.538 0.253 0.834 1.000 0.714 CB 1.013 7 residues pruned to eliminate duplicates Z: 14 11.240 1.708 0.439 0.711 1.000 0.692 CB 1.047 17 residues pruned to eliminate duplicates Z: 13 9.445 1.769 0.113 0.676 0.917 0.500 CB 1.285 16 residues pruned to eliminate duplicates Z: 9 4.619 1.767 -0.035 0.484 0.750 0.250 CB 1.299 9 residues pruned to eliminate duplicates 6 1.149 1.551 0.184 0.272 0.400 0.200 CB 0.906 ? Z: 7 4.046 1.557 0.711 0.083 0.833 0.167 O 1.276 Z: 7 5.167 1.789 0.194 0.306 0.833 0.500 CB 1.471 8 residues pruned to eliminate duplicates Z: 18 4.532 1.641 0.141 0.322 0.765 0.412 CB 0.934 Z: 13 11.862 1.727 0.484 0.790 0.833 0.833 N 1.243 17 residues pruned to eliminate duplicates Z: 17 10.991 1.801 0.156 0.652 0.938 0.625 CB 1.222 32 residues pruned to eliminate duplicates Z: 9 9.444 1.729 0.551 0.845 1.000 0.875 CB 0.926 9 residues pruned to eliminate duplicates Z: 13 3.703 1.577 0.505 0.328 0.667 0.417 CB 0.815 Z: 7 3.596 1.616 0.386 0.334 0.833 0.500 CB 0.943 Z: 12 6.728 1.804 0.211 0.451 0.818 0.455 CB 1.193 12 residues pruned to eliminate duplicates Z: 8 3.370 1.628 0.492 0.287 0.714 0.571 CB 0.932 6 1.555 0.967 0.674 0.364 0.800 0.400 O 0.621 ? Z: 7 5.287 1.668 0.458 0.685 0.833 0.667 CB 0.899 6 residues pruned to eliminate duplicates Z: 6 3.366 1.678 0.838 0.487 0.600 0.600 CB 0.824 Using tripeptides from previous cycle as seeds Z: 6 2.294 1.344 0.288 0.320 1.000 0.600 CB 0.723 6 residues pruned to eliminate duplicates Z: 7 4.423 1.512 0.307 0.467 0.833 0.667 CB 1.133 Z: 12 16.342 1.823 0.503 0.838 1.000 0.727 N 1.344 12 residues pruned to eliminate duplicates Z: 9 11.667 1.919 0.476 0.872 0.875 0.875 N 1.213 9 residues pruned to eliminate duplicates Z: 11 14.209 1.933 0.207 0.884 1.000 0.700 N 1.391 11 residues pruned to eliminate duplicates Z: 12 14.897 1.894 0.396 0.832 1.000 0.727 N 1.275 12 residues pruned to eliminate duplicates Z: 14 10.404 1.731 0.397 0.608 0.923 0.385 CB 1.167 12 residues pruned to eliminate duplicates Z: 11 12.581 1.889 0.323 0.795 1.000 0.600 N 1.230 11 residues pruned to eliminate duplicates Z: 11 10.102 1.899 0.244 0.683 0.900 0.400 CB 1.270 11 residues pruned to eliminate duplicates Z: 12 7.664 1.809 0.315 0.592 0.727 0.364 CB 1.223 12 residues pruned to eliminate duplicates Z: 12 9.540 1.806 0.594 0.689 0.818 0.455 N 1.027 12 residues pruned to eliminate duplicates Z: 14 12.254 1.811 0.558 0.703 0.846 0.538 N 1.184 14 residues pruned to eliminate duplicates 7 1.974 1.661 0.116 0.126 0.667 0.333 CB 1.041 ? Z: 13 8.407 1.852 0.181 0.406 0.833 0.500 CB 1.470 13 residues pruned to eliminate duplicates Z: 16 6.958 1.764 0.308 0.263 0.800 0.467 CB 1.275 26 residues pruned to eliminate duplicates Z: 8 11.115 1.789 0.843 0.843 0.857 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 9 7.606 1.708 0.449 0.764 0.750 0.375 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 9.968 1.745 0.391 0.739 1.000 0.875 CB 1.171 9 residues pruned to eliminate duplicates Z: 8 2.512 1.699 0.671 0.231 0.429 0.143 N 1.067 8 residues pruned to eliminate duplicates Z: 10 10.737 1.763 0.544 0.723 0.889 0.333 O 1.210 10 residues pruned to eliminate duplicates 6 1.364 1.637 0.407 0.108 0.600 0.200 CB 0.726 ? Z: 6 2.590 1.551 0.805 0.178 0.600 0.200 CB 1.017 Z: 7 3.685 1.764 0.292 0.167 0.833 0.333 CB 1.189 5 residues pruned to eliminate duplicates Z: 7 3.009 1.770 0.215 0.122 0.667 0.000 CB 1.376 7 residues pruned to eliminate duplicates Z: 12 2.496 1.756 0.263 0.171 0.455 0.182 CB 1.112 8 residues pruned to eliminate duplicates Z: 7 3.675 1.714 0.135 0.322 0.667 0.500 O 1.409 7 residues pruned to eliminate duplicates Z: 8 9.250 2.056 0.294 0.465 0.857 0.286 CB 1.588 8 residues pruned to eliminate duplicates Z: 12 6.069 1.847 0.331 0.361 0.636 0.455 CB 1.359 13 residues pruned to eliminate duplicates Z: 6 4.558 1.831 0.556 0.348 0.600 0.400 N 1.406 Z: 8 5.117 1.619 0.365 0.320 0.857 0.429 CB 1.246 8 residues pruned to eliminate duplicates Z: 17 8.452 1.883 0.147 0.484 0.750 0.438 CB 1.325 17 residues pruned to eliminate duplicates Z: 26 10.324 1.759 0.445 0.472 0.800 0.360 CB 1.045 24 residues pruned to eliminate duplicates Z: 8 9.503 1.870 0.489 0.718 0.857 0.286 CB 1.236 15 residues pruned to eliminate duplicates Z: 9 7.896 1.657 0.483 0.839 1.000 0.625 CB 0.849 8 residues pruned to eliminate duplicates Z: 8 7.241 1.817 0.334 0.716 0.857 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 14 13.657 1.905 0.421 0.661 0.923 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 10 10.774 1.703 0.353 0.877 1.000 0.667 CB 1.132 10 residues pruned to eliminate duplicates Z: 6 5.653 1.818 0.399 0.564 0.800 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 12 7.375 1.891 0.118 0.563 0.727 0.455 CB 1.361 12 residues pruned to eliminate duplicates Z: 13 5.954 1.897 0.111 0.525 0.833 0.500 CB 0.955 13 residues pruned to eliminate duplicates Z: 10 6.641 1.919 0.260 0.566 0.778 0.444 CB 1.104 10 residues pruned to eliminate duplicates Z: 8 4.908 1.637 0.700 0.499 0.714 0.286 CB 0.934 8 residues pruned to eliminate duplicates Z: 6 5.158 1.794 0.344 0.745 1.000 0.600 CB 0.768 6 residues pruned to eliminate duplicates Z: 15 9.146 1.763 0.284 0.504 0.857 0.214 CB 1.254 14 residues pruned to eliminate duplicates Z: 6 2.523 1.715 0.516 0.346 0.600 0.400 CB 0.855 6 residues pruned to eliminate duplicates Z: 15 7.231 1.784 0.125 0.535 0.786 0.571 CB 1.184 16 residues pruned to eliminate duplicates Z: 7 6.208 1.533 0.541 0.513 1.000 0.833 CB 1.059 7 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 14 D: 15 E: 10 F: 27 G: 14 H: 7 CC for partial structure against native data = 16.68 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.442, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 982 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 7.162 1.858 0.103 0.475 0.909 0.455 CB 1.189 B: 15 8.554 1.889 -0.101 0.644 0.857 0.500 CB 1.373 10 residues pruned to eliminate duplicates C: 7 3.670 1.774 -0.115 0.467 0.833 0.500 CB 1.185 D: 9 6.031 1.872 0.020 0.602 0.750 0.375 CB 1.350 9 residues pruned to eliminate duplicates E: 7 6.133 1.927 0.025 0.542 0.833 0.667 CB 1.460 9 residues pruned to eliminate duplicates F: 12 3.947 1.777 -0.235 0.312 0.818 0.364 N 1.318 G: 6 12.843 1.961 0.651 0.797 1.000 0.600 N 1.367 H: 11 4.397 1.761 0.091 0.232 0.800 0.400 CB 1.236 10 residues pruned to eliminate duplicates I: 7 3.799 1.826 0.070 0.392 0.833 0.667 CB 1.067 J: 11 6.502 1.743 0.179 0.534 0.900 0.400 CB 1.075 K: 15 8.118 1.798 0.153 0.409 0.929 0.571 CB 1.240 L: 7 3.044 1.574 0.044 0.395 0.833 0.667 CB 1.013 M: 8 9.915 1.568 0.549 0.813 1.000 0.429 O 1.175 N: 15 11.112 1.788 -0.046 0.836 1.000 0.714 CB 1.303 O: 13 5.730 1.777 -0.017 0.308 0.833 0.500 CB 1.406 12 residues pruned to eliminate duplicates P: 12 9.365 1.866 0.010 0.792 0.909 0.818 CB 1.275 12 residues pruned to eliminate duplicates Q: 9 10.132 1.908 0.273 0.723 0.875 0.750 O 1.379 6 residues pruned to eliminate duplicates R: 6 5.171 1.541 0.749 0.693 0.800 0.400 CB 0.899 6 residues pruned to eliminate duplicates S: 8 7.709 1.746 0.363 0.753 1.000 0.714 O 0.976 T: 6 2.224 1.738 -0.019 0.403 1.000 0.400 N 0.646 U: 8 5.496 1.624 0.527 0.275 1.000 0.286 CB 1.081 8 residues pruned to eliminate duplicates V: 14 9.548 1.813 0.295 0.459 0.846 0.615 CB 1.389 W: 11 6.965 1.533 0.464 0.564 0.800 0.500 O 1.153 10 residues pruned to eliminate duplicates X: 7 9.444 1.753 0.526 0.754 1.000 0.833 CB 1.149 Y: 10 6.135 1.925 0.068 0.507 0.778 0.444 CB 1.270 7 1.503 1.483 0.507 0.330 0.500 0.333 CB 0.662 ? Z: 8 4.249 1.800 -0.177 0.622 1.000 0.714 CB 0.965 Z: 11 6.038 1.794 -0.028 0.558 1.000 0.800 CB 1.035 11 residues pruned to eliminate duplicates Z: 6 7.790 1.660 0.429 0.850 1.000 0.800 CB 1.088 Z: 13 9.937 1.834 0.130 0.821 1.000 0.750 CB 1.048 13 residues pruned to eliminate duplicates Z: 8 5.996 1.881 -0.198 0.782 1.000 0.857 CB 1.172 8 residues pruned to eliminate duplicates Z: 6 4.371 1.819 0.056 0.726 1.000 0.600 CB 0.830 6 residues pruned to eliminate duplicates Z: 14 8.841 1.822 0.182 0.739 0.846 0.692 CB 1.085 15 residues pruned to eliminate duplicates Z: 11 8.016 1.877 -0.011 0.727 1.000 0.700 CB 1.113 11 residues pruned to eliminate duplicates Z: 11 8.053 1.798 0.337 0.532 0.800 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 5.038 1.624 0.270 0.528 0.833 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 11 4.423 1.656 0.301 0.211 0.800 0.300 N 1.141 8 residues pruned to eliminate duplicates Z: 10 6.790 1.738 0.344 0.551 0.778 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 6 3.505 1.489 0.178 0.470 0.800 0.600 CB 1.152 Z: 12 13.937 1.790 0.418 0.746 1.000 0.455 CB 1.328 11 residues pruned to eliminate duplicates Z: 11 7.148 1.901 0.243 0.499 0.900 0.600 CB 1.063 11 residues pruned to eliminate duplicates Z: 13 6.532 1.815 0.282 0.433 0.667 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 6 5.448 1.636 0.710 0.490 0.800 0.600 CB 1.099 Z: 7 4.310 1.644 0.315 0.729 0.833 0.667 CB 0.795 Z: 7 9.805 1.782 0.419 0.844 1.000 1.000 CB 1.178 15 residues pruned to eliminate duplicates Z: 12 5.398 1.554 0.550 0.232 0.909 0.455 O 1.015 Z: 7 2.315 1.345 0.371 0.373 0.667 0.667 N 0.881 Z: 14 8.261 1.831 -0.019 0.776 0.923 0.692 CB 1.082 14 residues pruned to eliminate duplicates Z: 9 3.167 1.497 0.167 0.457 1.000 0.375 CB 0.669 6 residues pruned to eliminate duplicates Z: 6 4.336 1.409 0.823 0.419 0.800 0.400 N 1.027 Z: 11 5.496 1.727 0.123 0.501 0.900 0.600 CB 0.994 13 residues pruned to eliminate duplicates Z: 6 2.427 1.409 0.433 0.300 0.600 0.600 O 1.120 Z: 10 7.059 1.455 0.745 0.505 0.778 0.444 O 1.186 Z: 9 4.315 1.677 0.091 0.513 0.750 0.625 N 1.098 9 residues pruned to eliminate duplicates Z: 6 3.030 1.924 0.175 0.452 0.600 0.600 CB 1.049 6 residues pruned to eliminate duplicates Z: 7 6.816 1.892 -0.013 0.659 1.000 0.833 CB 1.287 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.083 1.788 0.105 0.816 0.800 0.800 CB 0.878 6 residues pruned to eliminate duplicates Z: 14 7.847 1.811 -0.091 0.749 0.846 0.769 CB 1.250 14 residues pruned to eliminate duplicates Z: 11 8.385 1.778 0.353 0.590 0.900 0.400 CB 1.123 11 residues pruned to eliminate duplicates Z: 14 10.332 1.873 0.265 0.797 0.846 0.692 CB 1.103 14 residues pruned to eliminate duplicates Z: 14 12.464 1.865 0.288 0.783 0.923 0.692 CB 1.215 14 residues pruned to eliminate duplicates Z: 14 12.098 1.871 0.174 0.850 1.000 0.923 CB 1.132 14 residues pruned to eliminate duplicates Z: 14 12.092 1.795 0.336 0.814 0.923 0.846 CB 1.153 13 residues pruned to eliminate duplicates Z: 14 11.785 1.892 0.093 0.836 0.923 0.846 CB 1.282 14 residues pruned to eliminate duplicates Z: 13 12.392 1.955 0.112 0.740 1.000 0.833 CB 1.327 13 residues pruned to eliminate duplicates Z: 12 12.548 1.967 0.190 0.802 1.000 0.636 CB 1.241 12 residues pruned to eliminate duplicates Z: 14 13.086 1.870 0.398 0.726 0.923 0.538 CB 1.227 15 residues pruned to eliminate duplicates Z: 13 10.987 1.824 0.302 0.802 0.917 0.667 CB 1.119 13 residues pruned to eliminate duplicates Z: 6 3.844 1.482 0.198 0.659 1.000 0.600 O 0.835 5 residues pruned to eliminate duplicates Z: 6 3.638 1.718 -0.111 0.391 1.000 0.600 N 1.195 6 residues pruned to eliminate duplicates Z: 17 10.486 1.807 0.303 0.409 0.875 0.562 CB 1.400 15 residues pruned to eliminate duplicates Z: 6 3.728 1.769 0.076 0.347 0.800 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 13 8.697 1.751 0.338 0.395 0.833 0.500 CB 1.437 13 residues pruned to eliminate duplicates Z: 10 10.532 1.993 0.281 0.537 0.889 0.444 CB 1.492 10 residues pruned to eliminate duplicates Z: 10 9.591 2.017 0.285 0.529 0.889 0.556 CB 1.350 10 residues pruned to eliminate duplicates Z: 10 6.324 1.946 0.259 0.474 0.778 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 11 8.274 1.964 0.188 0.554 0.800 0.500 CB 1.330 11 residues pruned to eliminate duplicates Z: 12 7.097 1.919 0.255 0.484 0.727 0.636 CB 1.242 12 residues pruned to eliminate duplicates Z: 13 9.294 1.884 0.127 0.480 0.917 0.333 CB 1.407 12 residues pruned to eliminate duplicates Z: 10 8.937 1.667 0.380 0.698 1.000 0.667 CB 1.081 8 residues pruned to eliminate duplicates Z: 7 14.652 1.974 0.600 0.749 1.000 0.333 N 1.517 10 residues pruned to eliminate duplicates Z: 11 10.042 1.576 0.389 0.797 1.000 0.800 CB 1.118 11 residues pruned to eliminate duplicates Z: 12 6.579 1.720 0.442 0.516 0.818 0.455 CB 0.962 12 residues pruned to eliminate duplicates Z: 12 6.469 1.684 0.637 0.459 0.727 0.273 N 1.015 12 residues pruned to eliminate duplicates Z: 14 3.948 1.834 0.388 0.245 0.462 0.000 CB 1.250 14 residues pruned to eliminate duplicates Z: 14 7.507 1.765 0.526 0.390 0.769 0.538 CB 1.129 14 residues pruned to eliminate duplicates Z: 10 3.238 1.734 0.015 0.258 0.778 0.333 CB 1.039 Z: 6 4.922 1.631 0.438 0.203 1.000 0.200 N 1.336 6 residues pruned to eliminate duplicates Z: 13 9.187 1.870 0.243 0.625 0.833 0.583 CB 1.217 13 residues pruned to eliminate duplicates Z: 25 10.732 1.852 0.203 0.487 0.833 0.375 CB 1.195 30 residues pruned to eliminate duplicates Z: 9 8.769 1.579 0.334 0.757 1.000 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 14 10.922 1.909 0.049 0.720 0.923 0.615 CB 1.345 14 residues pruned to eliminate duplicates Z: 13 12.008 1.996 0.095 0.742 0.917 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 19 8.430 1.799 0.215 0.535 0.722 0.389 CB 1.216 19 residues pruned to eliminate duplicates Z: 8 8.344 1.761 0.216 0.832 1.000 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 9 7.795 1.771 0.352 0.845 1.000 0.625 CB 0.856 9 residues pruned to eliminate duplicates Z: 6 6.900 1.621 0.406 0.711 1.000 0.600 O 1.118 Z: 15 7.567 1.745 0.106 0.532 0.786 0.429 CB 1.293 16 residues pruned to eliminate duplicates Z: 6 4.908 1.863 0.195 0.342 0.800 0.200 N 1.464 6 residues pruned to eliminate duplicates Z: 11 7.402 1.804 0.188 0.543 0.800 0.200 CB 1.309 11 residues pruned to eliminate duplicates Z: 14 7.550 1.907 0.140 0.607 0.769 0.462 CB 1.132 15 residues pruned to eliminate duplicates Z: 8 4.744 1.766 0.306 0.598 1.000 0.714 CB 0.708 9 residues pruned to eliminate duplicates Z: 8 5.554 1.786 0.434 0.531 0.714 0.429 CB 1.113 6 residues pruned to eliminate duplicates Z: 6 4.359 1.871 0.113 0.751 0.800 0.600 CB 0.935 6 residues pruned to eliminate duplicates Z: 13 6.311 1.880 0.142 0.467 0.750 0.417 CB 1.169 14 residues pruned to eliminate duplicates Z: 9 4.958 1.714 0.351 0.505 0.750 0.500 CB 1.005 7 residues pruned to eliminate duplicates Z: 8 5.412 1.795 0.248 0.436 0.857 0.571 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 2.939 1.667 0.225 0.401 0.714 0.571 CB 0.845 8 residues pruned to eliminate duplicates Z: 7 4.939 1.621 0.105 0.463 1.000 1.000 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 6.694 1.651 0.269 0.487 1.000 0.667 CB 1.322 7 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 14 D: 15 E: 15 F: 27 G: 15 H: 7 CC for partial structure against native data = 17.03 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.440, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 975 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 180 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.806 1.864 0.039 0.581 0.875 0.500 CB 1.314 B: 13 7.292 2.008 0.023 0.367 0.833 0.500 CB 1.420 C: 8 4.752 1.797 0.031 0.677 0.857 0.571 CB 0.961 7 residues pruned to eliminate duplicates D: 11 6.562 1.754 -0.045 0.578 0.900 0.500 N 1.278 11 residues pruned to eliminate duplicates E: 18 5.666 1.544 0.584 0.206 0.706 0.294 CB 1.127 F: 6 5.279 1.830 -0.101 0.621 1.000 0.600 CB 1.281 4 residues pruned to eliminate duplicates G: 18 5.324 1.640 0.259 0.254 0.765 0.471 CB 1.085 H: 7 9.107 1.747 0.479 0.675 0.833 0.333 O 1.470 I: 10 6.628 1.320 0.559 0.713 0.889 0.556 O 0.995 J: 14 10.906 1.816 0.274 0.740 0.923 0.692 CB 1.142 K: 13 8.843 1.854 -0.075 0.804 1.000 1.000 CB 1.142 12 residues pruned to eliminate duplicates L: 8 7.526 1.711 0.452 0.858 1.000 1.000 CB 0.843 M: 8 5.040 1.552 0.570 0.341 0.857 0.571 CB 1.084 N: 8 3.218 1.772 0.055 0.491 0.714 0.714 CB 0.920 8 residues pruned to eliminate duplicates O: 13 13.128 1.803 0.242 0.892 0.917 0.833 CB 1.327 P: 21 8.466 1.765 0.295 0.332 0.800 0.400 CB 1.245 14 residues pruned to eliminate duplicates Q: 7 9.062 1.943 0.292 0.810 0.833 0.500 N 1.350 7 residues pruned to eliminate duplicates R: 6 3.003 1.346 0.233 0.645 1.000 0.800 O 0.707 6 residues pruned to eliminate duplicates 6 1.728 1.330 0.329 0.345 0.600 0.400 N 0.863 ? S: 8 4.618 1.445 0.487 0.442 0.714 0.571 O 1.207 T: 10 7.998 1.774 0.269 0.507 0.889 0.444 CB 1.324 10 residues pruned to eliminate duplicates U: 6 2.187 1.660 0.124 0.344 0.600 0.400 CB 1.034 V: 7 3.365 1.313 0.438 0.521 0.667 0.500 O 1.068 W: 6 4.459 1.761 -0.073 0.364 1.000 0.400 N 1.413 X: 10 4.688 1.686 -0.041 0.290 1.000 0.333 N 1.223 10 residues pruned to eliminate duplicates Y: 7 6.766 1.863 0.572 0.686 0.833 0.500 CB 0.954 Z: 7 8.089 1.824 0.136 0.875 1.000 1.000 CB 1.159 Z: 6 2.851 1.373 0.528 0.611 0.600 0.600 O 0.912 Z: 9 9.662 1.526 0.488 0.756 1.000 0.500 O 1.198 Z: 6 2.913 1.396 0.639 0.393 0.800 0.400 CB 0.797 6 residues pruned to eliminate duplicates Z: 12 3.190 1.478 0.227 0.352 0.636 0.364 N 0.978 Z: 6 7.675 1.718 0.456 0.553 1.000 0.600 N 1.302 6 residues pruned to eliminate duplicates Z: 13 5.385 1.517 0.139 0.421 0.833 0.250 N 1.172 Z: 10 4.692 1.544 0.104 0.459 0.778 0.444 N 1.230 Z: 14 9.806 1.825 -0.058 0.781 0.923 0.923 CB 1.338 14 residues pruned to eliminate duplicates Z: 11 7.268 1.872 0.087 0.465 0.800 0.600 O 1.462 11 residues pruned to eliminate duplicates Z: 6 2.396 1.551 0.089 0.200 0.800 0.800 CB 1.131 Z: 7 7.065 1.814 0.267 0.669 0.833 0.667 N 1.288 7 residues pruned to eliminate duplicates Z: 6 2.423 1.378 0.716 0.295 0.800 0.400 CB 0.720 Z: 7 2.144 1.406 0.733 0.132 0.667 0.333 N 0.853 6 1.085 1.068 0.371 0.292 0.800 0.600 O 0.523 ? Z: 6 3.415 1.482 0.768 0.383 0.800 0.400 CB 0.826 Z: 6 3.836 1.323 0.561 0.796 0.800 0.800 CB 0.801 Z: 13 4.014 1.494 0.296 0.320 0.667 0.500 N 1.094 11 residues pruned to eliminate duplicates Z: 10 7.689 1.659 0.141 0.605 0.889 0.444 N 1.379 10 residues pruned to eliminate duplicates Z: 13 6.055 1.626 0.226 0.519 0.833 0.333 CB 1.033 9 residues pruned to eliminate duplicates Z: 14 6.095 1.396 0.589 0.357 0.846 0.385 CB 1.051 4 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.768 1.720 -0.046 0.294 0.800 0.200 N 1.188 7 residues pruned to eliminate duplicates Z: 10 4.132 1.758 0.120 0.257 0.778 0.333 N 1.187 10 residues pruned to eliminate duplicates Z: 11 3.345 1.674 0.193 0.212 0.600 0.400 O 1.239 11 residues pruned to eliminate duplicates Z: 8 5.411 1.891 0.236 0.313 0.857 0.857 CB 1.256 8 residues pruned to eliminate duplicates Z: 11 5.735 1.817 0.478 0.194 0.800 0.400 CB 1.216 11 residues pruned to eliminate duplicates Z: 17 7.830 1.676 0.573 0.293 0.750 0.500 CB 1.248 17 residues pruned to eliminate duplicates Z: 12 9.548 1.945 -0.134 0.774 1.000 0.727 CB 1.342 12 residues pruned to eliminate duplicates Z: 13 5.386 1.699 0.505 0.295 0.667 0.167 CB 1.147 13 residues pruned to eliminate duplicates Z: 9 6.935 1.946 0.053 0.673 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 10 5.132 1.885 0.163 0.581 0.667 0.333 N 1.083 10 residues pruned to eliminate duplicates Z: 15 14.455 1.847 0.257 0.807 1.000 0.714 CB 1.273 15 residues pruned to eliminate duplicates Z: 13 11.682 1.963 0.055 0.856 1.000 0.917 CB 1.201 13 residues pruned to eliminate duplicates Z: 12 8.696 1.947 -0.085 0.778 0.909 0.727 CB 1.267 12 residues pruned to eliminate duplicates Z: 16 13.449 1.860 0.139 0.738 1.000 0.600 CB 1.324 15 residues pruned to eliminate duplicates Z: 16 13.884 1.861 0.170 0.772 0.933 0.667 CB 1.387 16 residues pruned to eliminate duplicates Z: 15 13.902 1.885 0.154 0.815 0.929 0.857 CB 1.398 15 residues pruned to eliminate duplicates Z: 14 9.727 1.892 0.001 0.772 0.923 0.615 CB 1.213 14 residues pruned to eliminate duplicates Z: 15 12.331 1.896 0.073 0.769 0.929 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 13 3.141 1.793 -0.258 0.267 0.750 0.667 CB 1.186 13 residues pruned to eliminate duplicates Z: 17 5.252 1.706 0.174 0.269 0.750 0.375 CB 1.137 17 residues pruned to eliminate duplicates Z: 15 7.813 1.842 0.333 0.328 0.786 0.357 CB 1.307 15 residues pruned to eliminate duplicates Z: 13 9.481 1.812 0.189 0.536 1.000 0.667 CB 1.225 22 residues pruned to eliminate duplicates Z: 7 2.310 1.480 0.256 0.261 0.667 0.333 O 1.000 Z: 7 3.353 1.473 0.022 0.361 0.833 0.667 N 1.267 14 residues pruned to eliminate duplicates Z: 6 5.177 1.503 0.531 0.438 1.000 0.800 CB 1.072 6 residues pruned to eliminate duplicates Z: 15 9.162 1.878 0.096 0.417 0.929 0.500 CB 1.398 15 residues pruned to eliminate duplicates Z: 6 5.065 1.809 0.057 0.410 1.000 0.400 O 1.302 6 residues pruned to eliminate duplicates Z: 6 9.775 1.805 0.505 0.791 1.000 0.600 O 1.247 6 residues pruned to eliminate duplicates Z: 9 7.559 1.706 0.502 0.532 1.000 0.625 N 1.011 9 residues pruned to eliminate duplicates Z: 9 8.865 1.694 0.466 0.608 1.000 0.375 CB 1.140 9 residues pruned to eliminate duplicates Z: 7 3.720 1.906 0.645 0.381 0.667 0.167 N 0.824 Z: 7 2.014 1.484 0.935 0.653 0.667 0.167 N 0.373 6 residues pruned to eliminate duplicates Z: 6 4.968 1.793 0.329 0.335 0.800 0.400 N 1.395 Z: 8 6.654 1.877 0.005 0.816 0.857 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 16 9.693 1.878 0.108 0.590 0.867 0.333 CB 1.273 23 residues pruned to eliminate duplicates Z: 6 10.333 1.878 0.308 0.843 1.000 0.600 CB 1.401 6 residues pruned to eliminate duplicates Z: 13 11.192 1.953 0.088 0.674 0.917 0.500 CB 1.413 27 residues pruned to eliminate duplicates Z: 7 9.193 1.741 0.315 0.799 1.000 0.833 O 1.261 5 residues pruned to eliminate duplicates Z: 10 8.469 1.621 0.431 0.897 0.889 0.667 CB 0.980 9 residues pruned to eliminate duplicates Z: 8 10.413 1.868 0.490 0.852 0.857 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 9 6.275 1.723 0.153 0.676 0.875 0.625 CB 1.085 9 residues pruned to eliminate duplicates Z: 13 6.565 1.638 0.422 0.471 0.750 0.417 N 1.117 13 residues pruned to eliminate duplicates Z: 16 7.580 1.763 0.169 0.570 0.867 0.467 CB 1.024 24 residues pruned to eliminate duplicates Z: 8 4.695 1.530 0.308 0.587 0.714 0.429 CB 1.142 8 residues pruned to eliminate duplicates Z: 13 6.061 1.648 0.280 0.556 0.750 0.167 N 1.047 13 residues pruned to eliminate duplicates Z: 10 6.410 1.819 0.237 0.538 0.667 0.333 CB 1.372 10 residues pruned to eliminate duplicates Z: 15 7.560 1.798 0.175 0.567 0.857 0.357 CB 1.046 15 residues pruned to eliminate duplicates Z: 16 7.669 1.677 0.055 0.597 0.933 0.667 CB 1.094 18 residues pruned to eliminate duplicates Z: 7 4.268 1.834 0.244 0.800 0.667 0.667 CB 0.881 7 residues pruned to eliminate duplicates Z: 11 7.143 1.942 0.118 0.533 0.800 0.300 CB 1.259 11 residues pruned to eliminate duplicates Z: 19 6.277 1.639 0.195 0.421 0.889 0.444 CB 0.923 19 residues pruned to eliminate duplicates Z: 10 3.610 1.680 0.209 0.311 0.889 0.222 CB 0.822 10 residues pruned to eliminate duplicates Z: 23 7.298 1.612 0.276 0.414 0.773 0.273 CB 1.071 21 residues pruned to eliminate duplicates Z: 8 5.652 1.796 0.331 0.532 0.857 0.714 CB 1.010 9 residues pruned to eliminate duplicates Z: 7 4.868 1.574 0.212 0.426 1.000 0.833 CB 1.125 Z: 7 9.653 1.626 0.897 0.511 1.000 0.833 CB 1.264 15 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 16 D: 13 E: 15 F: 19 G: 21 H: 9 CC for partial structure against native data = 15.31 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.427, Connect. = 0.622 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 946 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 7.040 1.907 0.019 0.477 0.800 0.533 CB 1.196 B: 8 2.948 1.719 -0.026 0.455 0.571 0.429 CB 1.219 C: 15 12.150 1.848 0.084 0.833 1.000 0.714 CB 1.217 D: 6 6.548 1.828 0.032 0.706 1.000 0.800 CB 1.287 6 residues pruned to eliminate duplicates E: 10 5.657 1.711 0.189 0.476 0.778 0.444 N 1.220 8 residues pruned to eliminate duplicates F: 13 11.654 1.752 0.285 0.763 0.917 0.417 CB 1.290 G: 11 7.902 1.488 0.614 0.775 0.800 0.400 CB 1.020 H: 11 5.903 1.707 0.429 0.315 0.800 0.500 CB 1.174 I: 8 4.725 1.833 0.113 0.406 0.714 0.429 O 1.352 J: 6 5.835 1.969 0.450 0.462 1.000 0.800 CB 0.950 K: 6 2.678 1.377 -0.180 0.581 1.000 0.800 CB 0.981 L: 8 7.653 1.824 0.064 0.546 1.000 0.429 N 1.424 8 residues pruned to eliminate duplicates M: 7 4.065 1.614 0.460 0.379 0.667 0.333 CB 1.202 N: 6 2.369 1.495 0.004 0.465 0.800 0.400 N 0.914 O: 7 2.439 1.601 0.343 0.361 0.667 0.667 N 0.807 P: 12 7.326 1.820 0.000 0.584 1.000 0.727 N 1.120 12 residues pruned to eliminate duplicates Q: 12 14.404 1.806 0.484 0.865 1.000 0.727 CB 1.187 12 residues pruned to eliminate duplicates R: 6 5.792 1.667 0.484 0.697 0.800 0.600 N 1.093 S: 14 8.460 1.902 0.043 0.467 0.846 0.538 CB 1.446 8 residues pruned to eliminate duplicates T: 11 7.112 1.863 0.414 0.681 0.700 0.600 CB 1.032 11 residues pruned to eliminate duplicates U: 15 10.917 1.802 -0.038 0.742 1.000 0.571 O 1.355 15 residues pruned to eliminate duplicates V: 13 13.420 1.884 0.250 0.799 1.000 0.667 N 1.266 13 residues pruned to eliminate duplicates W: 15 8.884 1.931 0.148 0.435 0.786 0.500 CB 1.458 14 residues pruned to eliminate duplicates X: 13 4.514 1.721 0.243 0.309 0.583 0.333 CB 1.291 Y: 7 3.342 1.775 0.319 0.806 0.833 0.667 CB 0.536 Z: 6 9.687 1.856 0.326 0.714 1.000 0.600 CB 1.450 6 residues pruned to eliminate duplicates Z: 9 7.684 1.905 0.119 0.653 0.875 0.375 CB 1.263 9 residues pruned to eliminate duplicates Z: 9 6.728 1.715 0.728 0.461 0.625 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 12 7.835 1.931 0.027 0.696 0.818 0.636 CB 1.217 12 residues pruned to eliminate duplicates Z: 8 3.852 1.517 0.641 0.410 0.714 0.429 CB 0.900 Z: 7 3.478 1.434 0.417 0.510 0.833 0.833 CB 0.830 5 residues pruned to eliminate duplicates Z: 13 5.664 1.467 0.276 0.462 0.833 0.583 CB 1.090 Z: 13 4.681 1.603 0.173 0.357 0.833 0.500 CB 1.007 13 residues pruned to eliminate duplicates Z: 14 6.628 1.748 0.448 0.370 0.769 0.462 CB 1.086 14 residues pruned to eliminate duplicates Z: 8 6.607 1.309 0.726 0.717 0.857 0.571 N 1.059 Z: 6 6.171 1.746 0.189 0.723 1.000 0.400 CB 1.087 Z: 11 6.037 1.649 0.324 0.412 0.800 0.500 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 5.981 1.644 0.652 0.203 0.818 0.364 CB 1.155 Z: 12 6.425 1.686 0.128 0.532 0.909 0.545 CB 1.085 12 residues pruned to eliminate duplicates Z: 9 10.655 1.496 0.650 0.874 1.000 0.875 N 1.111 Z: 13 12.759 1.868 0.152 0.801 1.000 0.833 N 1.315 13 residues pruned to eliminate duplicates Z: 8 4.390 1.398 0.357 0.454 1.000 0.714 CB 0.916 6 residues pruned to eliminate duplicates Z: 6 2.717 1.439 0.255 0.387 0.800 0.200 N 0.948 Z: 12 3.748 1.579 0.216 0.204 0.818 0.455 CB 1.022 Z: 7 2.174 1.337 0.506 0.235 0.667 0.333 N 0.900 Z: 8 4.825 1.382 0.593 0.544 0.857 0.857 N 0.926 Z: 8 8.129 1.814 0.270 0.647 0.857 0.429 N 1.357 Z: 7 3.166 1.431 0.139 0.562 0.833 0.667 CB 0.896 6 residues pruned to eliminate duplicates 6 1.668 1.801 -0.049 0.365 0.600 0.400 CB 0.839 ? Z: 7 3.091 1.425 0.166 0.511 0.667 0.333 CB 1.128 Z: 8 6.694 1.701 0.193 0.592 1.000 0.429 CB 1.142 8 residues pruned to eliminate duplicates Z: 12 2.264 1.385 0.452 0.361 0.545 0.182 CB 0.722 Using tripeptides from previous cycle as seeds Z: 6 3.177 1.504 0.578 0.495 0.800 0.200 N 0.752 Z: 7 6.632 1.953 -0.016 0.687 1.000 0.833 CB 1.187 7 residues pruned to eliminate duplicates Z: 11 10.616 1.925 0.453 0.557 0.800 0.400 N 1.420 11 residues pruned to eliminate duplicates Z: 16 12.053 1.891 0.015 0.785 0.933 0.933 CB 1.352 16 residues pruned to eliminate duplicates Z: 16 15.651 1.855 0.335 0.684 0.933 0.600 CB 1.476 15 residues pruned to eliminate duplicates Z: 7 5.548 1.938 -0.034 0.631 0.833 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 6 4.925 2.044 -0.057 0.590 0.800 0.400 N 1.310 6 residues pruned to eliminate duplicates Z: 8 8.346 1.992 0.118 0.616 0.857 0.571 CB 1.481 8 residues pruned to eliminate duplicates Z: 8 6.002 1.929 -0.123 0.658 1.000 0.857 CB 1.158 8 residues pruned to eliminate duplicates Z: 14 10.198 1.896 0.233 0.593 0.846 0.538 CB 1.308 14 residues pruned to eliminate duplicates Z: 14 9.853 1.974 0.041 0.620 0.923 0.462 CB 1.286 14 residues pruned to eliminate duplicates Z: 16 15.370 1.911 0.394 0.727 0.933 0.733 CB 1.301 16 residues pruned to eliminate duplicates Z: 16 11.921 1.910 0.193 0.768 0.800 0.667 CB 1.332 16 residues pruned to eliminate duplicates Z: 16 12.806 1.885 0.246 0.693 0.867 0.467 CB 1.361 16 residues pruned to eliminate duplicates Z: 15 12.210 1.918 0.458 0.666 0.786 0.357 CB 1.274 15 residues pruned to eliminate duplicates 6 1.271 1.680 -0.011 0.202 0.600 0.200 CB 0.813 ? Z: 16 7.360 1.857 0.175 0.354 0.867 0.467 CB 1.177 22 residues pruned to eliminate duplicates Z: 6 3.325 1.800 -0.008 0.433 0.800 0.200 CB 1.116 6 residues pruned to eliminate duplicates Z: 14 10.398 1.974 0.045 0.543 0.923 0.462 CB 1.452 14 residues pruned to eliminate duplicates Z: 6 4.846 1.862 0.384 0.205 0.800 0.200 CB 1.491 6 residues pruned to eliminate duplicates Z: 16 7.718 1.881 0.044 0.374 0.800 0.533 CB 1.451 16 residues pruned to eliminate duplicates Z: 14 8.580 2.027 -0.111 0.451 0.923 0.538 CB 1.505 14 residues pruned to eliminate duplicates Z: 14 8.918 1.945 0.233 0.391 0.846 0.462 CB 1.368 14 residues pruned to eliminate duplicates Z: 16 9.727 1.945 0.092 0.419 0.933 0.467 CB 1.378 15 residues pruned to eliminate duplicates Z: 6 6.645 1.575 0.530 0.453 1.000 0.800 N 1.295 7 residues pruned to eliminate duplicates Z: 7 3.154 1.702 -0.035 0.290 1.000 0.500 CB 0.993 6 residues pruned to eliminate duplicates Z: 6 5.749 1.812 0.287 0.398 0.800 0.600 N 1.534 Z: 14 10.364 1.944 0.044 0.662 0.923 0.538 CB 1.320 19 residues pruned to eliminate duplicates Z: 23 10.401 1.814 0.269 0.517 0.818 0.409 CB 1.158 32 residues pruned to eliminate duplicates Z: 14 8.495 1.909 -0.047 0.681 0.846 0.538 CB 1.296 14 residues pruned to eliminate duplicates Z: 13 11.242 1.937 0.136 0.638 1.000 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 18 7.374 1.885 0.059 0.501 0.824 0.471 CB 1.087 18 residues pruned to eliminate duplicates Z: 15 12.062 1.927 0.060 0.635 1.000 0.643 CB 1.391 34 residues pruned to eliminate duplicates Z: 10 8.530 1.677 0.356 0.869 1.000 0.778 CB 0.914 8 residues pruned to eliminate duplicates Z: 6 2.613 1.283 0.245 0.408 1.000 0.200 N 0.805 Z: 6 4.431 1.836 0.164 0.580 0.800 0.600 CB 1.073 4 residues pruned to eliminate duplicates Z: 7 3.358 1.800 0.062 0.599 0.667 0.500 CB 0.980 9 residues pruned to eliminate duplicates Z: 7 3.285 1.833 0.494 0.709 0.667 0.500 CB 0.607 7 residues pruned to eliminate duplicates Z: 7 5.480 1.585 0.288 0.725 1.000 0.833 CB 0.895 7 residues pruned to eliminate duplicates Z: 6 2.743 1.907 0.353 0.456 0.800 0.200 CB 0.622 6 residues pruned to eliminate duplicates Z: 13 8.073 1.905 0.071 0.598 0.917 0.500 CB 1.134 13 residues pruned to eliminate duplicates Z: 6 4.768 1.679 0.506 0.294 0.800 0.600 N 1.327 7 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 13 B: 9 C: 16 D: 10 E: 16 F: 29 G: 7 H: 6 CC for partial structure against native data = 14.66 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.429, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.614, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.615, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 961 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 10.355 1.902 0.241 0.468 0.750 0.300 N 1.352 7 1.796 1.546 0.051 0.466 0.500 0.500 O 0.934 ? B: 22 8.580 1.867 0.155 0.286 0.762 0.476 CB 1.449 C: 23 10.141 1.710 0.498 0.346 0.727 0.409 CB 1.371 22 residues pruned to eliminate duplicates D: 14 10.391 1.857 0.304 0.705 0.846 0.462 CB 1.168 E: 12 6.081 1.797 0.193 0.410 0.727 0.545 CB 1.293 12 residues pruned to eliminate duplicates F: 14 4.355 1.568 0.225 0.340 0.615 0.385 O 1.216 9 residues pruned to eliminate duplicates 6 1.944 1.743 -0.318 0.490 0.600 0.400 N 1.232 ? G: 9 6.945 1.810 0.056 0.709 0.875 0.625 CB 1.214 9 residues pruned to eliminate duplicates H: 8 6.093 1.757 0.273 0.515 0.714 0.571 O 1.420 I: 10 6.927 2.148 -0.035 0.492 0.778 0.444 CB 1.445 10 residues pruned to eliminate duplicates J: 9 3.724 1.799 0.105 0.403 0.750 0.375 CB 0.978 9 residues pruned to eliminate duplicates K: 14 8.732 2.045 0.122 0.393 0.846 0.385 CB 1.396 18 residues pruned to eliminate duplicates L: 6 4.389 2.042 -0.002 0.402 1.000 0.600 CB 1.067 M: 6 4.080 1.832 0.283 0.626 0.600 0.400 CB 1.149 N: 10 4.398 1.718 0.299 0.308 0.889 0.667 CB 0.915 O: 7 9.523 1.764 0.454 0.761 1.000 0.667 O 1.202 7 residues pruned to eliminate duplicates P: 7 2.875 1.315 0.704 0.382 0.667 0.500 N 0.891 Q: 7 7.221 1.727 0.351 0.579 1.000 0.667 O 1.172 7 residues pruned to eliminate duplicates R: 11 3.993 1.748 0.289 0.280 0.800 0.500 CB 0.898 6 residues pruned to eliminate duplicates S: 15 10.709 1.850 0.112 0.845 0.929 0.714 CB 1.114 13 residues pruned to eliminate duplicates T: 9 3.934 1.637 0.284 0.270 0.750 0.375 N 1.146 U: 6 5.200 1.659 0.164 0.829 1.000 0.800 O 0.906 V: 6 4.721 1.650 0.534 0.536 0.800 0.800 N 1.007 W: 13 10.935 1.808 0.513 0.783 0.833 0.833 CB 1.079 X: 6 4.133 1.647 0.412 0.640 0.800 0.600 CB 0.871 5 residues pruned to eliminate duplicates Y: 9 4.232 1.303 0.540 0.510 1.000 0.625 N 0.738 Z: 8 4.720 1.673 0.699 0.567 0.857 0.714 CB 0.686 Z: 6 3.309 1.782 0.358 0.179 0.800 0.400 CB 1.125 6 residues pruned to eliminate duplicates Z: 9 9.754 1.881 0.581 0.414 0.875 0.250 N 1.451 9 residues pruned to eliminate duplicates Z: 15 9.802 1.789 0.586 0.638 0.786 0.500 N 1.033 15 residues pruned to eliminate duplicates Z: 6 9.566 1.913 0.279 0.651 1.000 0.800 CB 1.519 5 residues pruned to eliminate duplicates Z: 7 2.526 1.599 -0.065 0.695 0.833 0.667 CB 0.693 7 residues pruned to eliminate duplicates Z: 10 2.818 1.377 0.458 0.252 0.778 0.222 N 0.799 Z: 18 8.481 1.848 0.313 0.382 0.706 0.353 CB 1.362 18 residues pruned to eliminate duplicates 6 1.091 1.394 0.233 0.226 0.800 0.200 CB 0.488 ? Z: 8 3.440 1.307 0.629 0.374 0.714 0.571 O 0.979 8 residues pruned to eliminate duplicates Z: 9 7.225 1.737 0.064 0.783 0.875 0.625 CB 1.232 16 residues pruned to eliminate duplicates Z: 8 3.780 1.693 0.261 0.335 0.571 0.429 CB 1.403 8 residues pruned to eliminate duplicates Z: 10 4.714 1.616 0.503 0.268 0.778 0.667 N 1.084 8 residues pruned to eliminate duplicates Z: 6 3.157 1.456 0.570 0.287 0.800 0.400 N 0.981 Z: 19 8.622 1.812 0.161 0.389 0.889 0.556 CB 1.222 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 5.772 1.706 0.261 0.267 0.714 0.286 CB 1.309 10 residues pruned to eliminate duplicates Z: 8 4.288 1.353 0.270 0.568 0.857 0.429 CB 1.031 8 residues pruned to eliminate duplicates Z: 8 6.158 1.751 0.156 0.461 1.000 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 5.013 1.577 0.143 0.490 1.000 0.857 CB 1.061 8 residues pruned to eliminate duplicates Z: 8 3.690 1.678 0.573 0.270 0.571 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 13 6.106 1.583 0.397 0.347 0.917 0.583 CB 1.026 8 residues pruned to eliminate duplicates Z: 8 7.923 1.731 0.389 0.873 1.000 0.857 CB 0.908 Z: 10 7.283 1.566 0.386 0.892 1.000 0.889 CB 0.803 9 residues pruned to eliminate duplicates Z: 9 8.156 1.675 0.252 0.893 1.000 1.000 CB 0.987 9 residues pruned to eliminate duplicates Z: 8 6.700 1.728 0.220 0.881 1.000 1.000 CB 0.870 8 residues pruned to eliminate duplicates Z: 9 6.314 1.549 0.342 0.733 0.875 0.625 CB 0.996 9 residues pruned to eliminate duplicates Z: 16 5.391 1.653 0.295 0.410 0.733 0.533 CB 0.974 24 residues pruned to eliminate duplicates Z: 7 7.785 1.765 0.355 0.830 1.000 1.000 CB 0.999 Z: 6 6.935 1.848 0.378 0.705 0.800 0.600 O 1.263 6 residues pruned to eliminate duplicates Z: 6 5.564 1.986 0.144 0.669 0.800 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 11 8.702 1.982 0.507 0.376 0.700 0.300 N 1.502 11 residues pruned to eliminate duplicates Z: 16 13.462 1.899 0.233 0.749 0.933 0.600 CB 1.274 16 residues pruned to eliminate duplicates Z: 15 13.774 1.934 0.292 0.692 0.929 0.571 CB 1.331 15 residues pruned to eliminate duplicates Z: 14 12.306 1.928 0.047 0.788 1.000 0.692 CB 1.313 15 residues pruned to eliminate duplicates Z: 12 10.385 1.939 0.105 0.765 0.909 0.727 CB 1.271 12 residues pruned to eliminate duplicates Z: 11 10.194 1.953 0.321 0.679 0.800 0.700 CB 1.325 11 residues pruned to eliminate duplicates Z: 12 9.806 1.978 0.109 0.676 0.909 0.364 CB 1.261 12 residues pruned to eliminate duplicates Z: 13 7.397 1.889 0.235 0.592 0.667 0.500 CB 1.257 13 residues pruned to eliminate duplicates Z: 16 16.283 1.965 0.251 0.698 0.933 0.667 CB 1.529 15 residues pruned to eliminate duplicates Z: 16 12.876 1.923 0.207 0.697 0.867 0.533 CB 1.381 16 residues pruned to eliminate duplicates Z: 15 11.494 1.938 0.179 0.676 0.929 0.429 CB 1.232 15 residues pruned to eliminate duplicates Z: 15 10.835 1.914 0.477 0.656 0.714 0.429 N 1.241 15 residues pruned to eliminate duplicates 6 1.334 1.606 0.200 0.232 0.400 0.200 CB 1.057 ? Z: 13 7.597 1.752 0.360 0.395 0.750 0.583 CB 1.370 13 residues pruned to eliminate duplicates Z: 12 7.890 1.859 0.122 0.425 0.909 0.636 CB 1.356 7 residues pruned to eliminate duplicates Z: 6 3.701 1.606 0.287 0.344 1.000 0.600 CB 0.949 6 residues pruned to eliminate duplicates Z: 9 8.049 1.843 0.382 0.409 0.875 0.625 CB 1.406 9 residues pruned to eliminate duplicates Z: 10 5.407 1.835 0.102 0.465 0.889 0.667 CB 1.039 10 residues pruned to eliminate duplicates Z: 16 9.933 1.976 0.143 0.495 0.800 0.667 CB 1.426 16 residues pruned to eliminate duplicates Z: 7 4.472 1.728 0.227 0.451 0.833 0.500 CB 1.087 7 residues pruned to eliminate duplicates Z: 15 9.319 1.983 0.081 0.418 0.857 0.357 CB 1.476 15 residues pruned to eliminate duplicates Z: 15 9.055 1.944 0.386 0.386 0.786 0.571 CB 1.291 15 residues pruned to eliminate duplicates Z: 19 9.824 1.871 0.343 0.387 0.833 0.333 CB 1.246 19 residues pruned to eliminate duplicates Z: 17 9.838 1.982 0.155 0.407 0.938 0.500 CB 1.265 17 residues pruned to eliminate duplicates Z: 16 9.091 2.004 0.149 0.361 0.800 0.333 CB 1.479 16 residues pruned to eliminate duplicates Z: 16 10.621 1.964 0.206 0.441 0.933 0.467 CB 1.319 16 residues pruned to eliminate duplicates Z: 16 9.402 1.980 0.181 0.447 0.800 0.467 CB 1.370 16 residues pruned to eliminate duplicates Z: 16 8.416 1.941 0.148 0.427 0.800 0.400 CB 1.315 16 residues pruned to eliminate duplicates Z: 17 9.904 1.991 0.139 0.493 0.875 0.500 CB 1.257 17 residues pruned to eliminate duplicates Z: 8 5.747 1.728 -0.073 0.601 1.000 0.857 O 1.233 7 residues pruned to eliminate duplicates Z: 8 8.112 1.641 0.491 0.754 0.857 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 6 3.512 1.673 0.266 0.343 0.800 0.400 N 1.099 5 residues pruned to eliminate duplicates Z: 9 9.016 1.645 0.640 0.624 0.875 0.625 CB 1.201 9 residues pruned to eliminate duplicates Z: 12 4.879 1.605 0.438 0.310 0.818 0.364 N 0.962 11 residues pruned to eliminate duplicates Z: 7 6.536 1.753 0.690 0.628 0.833 0.500 N 0.958 7 residues pruned to eliminate duplicates Z: 17 7.973 1.783 0.347 0.356 0.812 0.375 N 1.194 17 residues pruned to eliminate duplicates Z: 15 6.177 1.806 0.550 0.299 0.714 0.071 CB 1.034 15 residues pruned to eliminate duplicates Z: 13 4.443 1.811 0.167 0.187 0.750 0.083 CB 1.178 13 residues pruned to eliminate duplicates Z: 15 5.985 1.709 0.576 0.346 0.643 0.214 CB 1.091 15 residues pruned to eliminate duplicates Z: 14 4.291 1.812 0.228 0.299 0.692 0.154 CB 0.967 14 residues pruned to eliminate duplicates Z: 9 8.901 2.000 0.201 0.568 1.000 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 15 6.760 1.902 0.134 0.326 0.857 0.357 CB 1.183 17 residues pruned to eliminate duplicates Z: 7 3.432 1.555 0.119 0.421 0.833 0.667 N 1.050 7 residues pruned to eliminate duplicates Z: 18 8.052 1.872 0.260 0.383 0.765 0.353 CB 1.226 18 residues pruned to eliminate duplicates Z: 13 7.002 1.893 0.248 0.408 0.750 0.500 CB 1.257 13 residues pruned to eliminate duplicates Z: 12 9.555 1.957 0.062 0.465 1.000 0.545 CB 1.436 12 residues pruned to eliminate duplicates Z: 14 9.981 1.872 0.157 0.632 0.846 0.615 CB 1.334 11 residues pruned to eliminate duplicates Z: 11 10.510 1.816 0.171 0.736 1.000 0.700 CB 1.264 10 residues pruned to eliminate duplicates Z: 11 12.414 1.741 0.479 0.783 0.900 0.400 CB 1.321 11 residues pruned to eliminate duplicates Z: 10 10.970 1.730 0.228 0.896 1.000 0.667 CB 1.233 10 residues pruned to eliminate duplicates Z: 7 8.863 1.866 0.184 0.717 1.000 0.667 CB 1.346 7 residues pruned to eliminate duplicates Z: 16 11.022 1.878 0.089 0.538 1.000 0.400 CB 1.341 16 residues pruned to eliminate duplicates Z: 24 12.030 1.860 0.439 0.504 0.826 0.522 CB 1.131 24 residues pruned to eliminate duplicates Z: 6 8.459 1.788 0.384 0.870 1.000 0.800 CB 1.116 6 residues pruned to eliminate duplicates Z: 16 10.678 1.837 0.199 0.690 0.867 0.733 CB 1.213 16 residues pruned to eliminate duplicates Z: 15 11.195 1.830 0.258 0.729 0.929 0.714 CB 1.139 15 residues pruned to eliminate duplicates Z: 14 6.259 1.792 -0.041 0.541 0.846 0.462 CB 1.148 Z: 6 6.638 1.786 0.573 0.671 1.000 0.800 CB 0.902 6 residues pruned to eliminate duplicates Z: 11 6.985 1.788 0.188 0.470 0.800 0.500 CB 1.340 11 residues pruned to eliminate duplicates Z: 10 6.642 1.807 0.183 0.544 0.889 0.111 CB 1.116 13 residues pruned to eliminate duplicates Z: 9 6.144 1.594 0.563 0.566 0.750 0.375 CB 1.090 6 residues pruned to eliminate duplicates Z: 8 4.383 1.506 0.335 0.572 1.000 0.714 CB 0.768 10 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 7 B: 16 C: 12 D: 19 E: 31 F: 8 G: 9 CC for partial structure against native data = 14.51 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.424, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 965 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 9.491 1.944 0.042 0.582 0.867 0.400 CB 1.290 B: 7 3.909 2.026 -0.192 0.662 0.833 0.667 CB 1.006 7 residues pruned to eliminate duplicates C: 13 9.329 1.939 0.308 0.460 0.833 0.583 CB 1.327 D: 10 10.037 1.849 0.240 0.597 0.889 0.444 CB 1.496 E: 17 8.883 1.959 0.247 0.382 0.688 0.375 CB 1.500 14 residues pruned to eliminate duplicates F: 15 12.268 1.867 0.260 0.802 0.857 0.714 CB 1.250 G: 10 11.484 1.775 0.498 0.811 0.889 0.889 N 1.235 H: 14 11.199 1.907 0.423 0.699 0.769 0.692 CB 1.241 14 residues pruned to eliminate duplicates I: 9 7.237 1.865 0.317 0.444 0.750 0.625 CB 1.471 8 residues pruned to eliminate duplicates J: 8 7.324 1.547 0.222 0.855 1.000 0.857 CB 1.081 K: 15 11.165 1.826 0.172 0.781 0.857 0.714 N 1.270 15 residues pruned to eliminate duplicates L: 10 3.987 1.681 0.293 0.263 0.667 0.556 N 1.203 M: 14 5.126 1.813 0.122 0.281 0.692 0.308 CB 1.292 8 residues pruned to eliminate duplicates N: 8 11.758 1.833 0.510 0.788 1.000 0.429 CB 1.247 8 residues pruned to eliminate duplicates O: 9 2.711 1.607 -0.012 0.402 0.875 0.500 CB 0.765 9 residues pruned to eliminate duplicates P: 7 2.437 1.549 0.256 0.249 0.833 0.833 N 0.820 Q: 20 5.421 1.801 0.094 0.380 0.684 0.316 CB 1.048 17 residues pruned to eliminate duplicates R: 6 3.822 1.698 0.321 0.373 0.800 0.400 N 1.091 S: 17 7.696 1.849 0.110 0.352 0.750 0.312 O 1.468 15 residues pruned to eliminate duplicates T: 14 12.673 1.917 0.235 0.745 0.923 0.615 CB 1.292 14 residues pruned to eliminate duplicates U: 13 7.385 1.890 0.190 0.386 0.833 0.333 CB 1.284 12 residues pruned to eliminate duplicates V: 14 10.480 1.907 0.027 0.708 0.846 0.615 CB 1.452 14 residues pruned to eliminate duplicates W: 14 8.835 1.960 0.088 0.462 0.846 0.538 CB 1.412 16 residues pruned to eliminate duplicates X: 7 3.365 1.581 0.109 0.655 0.667 0.500 O 1.017 7 residues pruned to eliminate duplicates Y: 14 9.170 1.757 0.019 0.880 1.000 0.846 CB 1.030 13 residues pruned to eliminate duplicates Z: 9 3.695 1.774 0.191 0.317 0.625 0.625 CB 1.210 9 residues pruned to eliminate duplicates Z: 8 6.128 1.863 0.187 0.673 0.857 0.714 CB 1.041 Z: 8 5.782 1.781 0.199 0.320 1.000 0.429 N 1.249 9 residues pruned to eliminate duplicates Z: 13 10.620 1.846 0.117 0.740 0.917 0.750 CB 1.308 13 residues pruned to eliminate duplicates Z: 6 8.848 1.797 0.252 0.822 1.000 0.800 CB 1.331 6 residues pruned to eliminate duplicates Z: 6 2.597 1.445 0.287 0.364 0.800 0.400 CB 0.904 Z: 8 7.908 1.644 0.301 0.828 1.000 0.857 CB 1.052 5 residues pruned to eliminate duplicates Z: 8 3.965 1.374 0.390 0.406 0.857 0.429 CB 1.011 6 1.452 1.540 0.516 0.290 0.600 0.200 CB 0.587 ? Z: 9 11.404 1.854 0.517 0.856 0.875 0.875 CB 1.208 8 residues pruned to eliminate duplicates Z: 6 4.012 1.492 0.863 0.488 0.600 0.600 N 1.089 7 1.660 1.891 -0.275 0.203 0.833 0.500 CB 0.844 ? Z: 6 5.654 1.682 0.156 0.760 0.800 0.400 O 1.291 6 residues pruned to eliminate duplicates Z: 9 9.402 1.887 0.282 0.601 0.875 0.500 N 1.427 9 residues pruned to eliminate duplicates Z: 8 5.197 1.534 0.477 0.837 1.000 0.857 CB 0.648 Z: 8 5.625 1.698 0.436 0.463 0.714 0.571 CB 1.267 Z: 7 8.210 1.616 0.527 0.851 1.000 0.500 CB 1.005 Z: 7 3.387 1.610 0.208 0.235 0.833 0.167 CB 1.161 Z: 11 6.017 1.801 0.237 0.340 0.700 0.600 CB 1.452 10 residues pruned to eliminate duplicates Z: 6 3.884 1.531 0.284 0.584 0.800 0.400 CB 1.020 Z: 6 2.164 1.336 0.269 0.377 0.800 0.600 N 0.813 Z: 6 10.382 1.706 0.892 0.755 1.000 0.600 N 1.146 Z: 7 3.129 1.259 0.873 0.249 0.833 0.500 CB 0.867 Z: 7 2.914 1.654 0.291 0.422 0.500 0.333 CB 1.209 Z: 6 2.669 1.529 0.387 0.235 0.800 0.400 N 0.957 Z: 8 5.524 1.630 0.072 0.722 1.000 0.857 CB 0.977 5 residues pruned to eliminate duplicates Z: 8 3.061 1.494 0.264 0.222 0.714 0.286 O 1.188 Z: 6 3.265 1.439 0.423 0.604 0.600 0.400 N 1.077 6 1.142 1.302 0.224 0.327 0.600 0.400 N 0.646 ? Using tripeptides from previous cycle as seeds Z: 8 8.338 1.777 0.286 0.822 1.000 0.857 CB 1.043 8 residues pruned to eliminate duplicates Z: 8 5.773 1.749 0.264 0.792 1.000 0.857 CB 0.764 8 residues pruned to eliminate duplicates Z: 8 4.915 1.756 0.230 0.626 0.857 0.714 CB 0.892 8 residues pruned to eliminate duplicates Z: 10 4.874 1.537 0.392 0.569 0.889 0.667 CB 0.799 10 residues pruned to eliminate duplicates Z: 7 8.886 1.778 0.346 0.807 1.000 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 8 7.181 1.847 0.123 0.717 1.000 0.571 CB 1.076 8 residues pruned to eliminate duplicates Z: 11 6.581 1.934 0.134 0.541 0.700 0.200 N 1.303 11 residues pruned to eliminate duplicates Z: 12 6.698 1.888 0.355 0.370 0.727 0.273 N 1.247 12 residues pruned to eliminate duplicates Z: 11 3.563 1.845 0.294 0.449 0.600 0.200 N 0.829 11 residues pruned to eliminate duplicates Z: 14 9.329 1.881 0.198 0.623 0.769 0.538 CB 1.330 14 residues pruned to eliminate duplicates Z: 16 13.232 1.845 0.297 0.722 0.933 0.600 CB 1.252 18 residues pruned to eliminate duplicates Z: 14 10.098 1.799 0.257 0.709 0.846 0.692 CB 1.210 14 residues pruned to eliminate duplicates Z: 14 11.524 1.927 0.152 0.730 0.846 0.769 CB 1.384 14 residues pruned to eliminate duplicates Z: 15 12.275 1.929 0.189 0.599 0.929 0.500 CB 1.401 14 residues pruned to eliminate duplicates Z: 15 13.337 1.904 0.337 0.715 0.857 0.571 N 1.345 15 residues pruned to eliminate duplicates Z: 16 12.795 1.894 0.207 0.678 0.867 0.600 CB 1.416 15 residues pruned to eliminate duplicates Z: 16 11.447 1.846 0.277 0.694 0.800 0.600 CB 1.312 16 residues pruned to eliminate duplicates Z: 15 12.193 1.928 0.314 0.646 0.857 0.643 CB 1.310 15 residues pruned to eliminate duplicates Z: 20 5.917 1.798 0.169 0.319 0.789 0.421 CB 1.000 18 residues pruned to eliminate duplicates Z: 7 3.111 1.475 0.623 0.337 0.833 0.500 CB 0.761 7 residues pruned to eliminate duplicates Z: 10 4.594 1.836 0.183 0.382 0.667 0.667 CB 1.199 10 residues pruned to eliminate duplicates Z: 11 6.397 1.852 0.172 0.484 0.700 0.500 CB 1.352 11 residues pruned to eliminate duplicates Z: 10 7.971 1.860 0.176 0.646 0.778 0.444 O 1.363 10 residues pruned to eliminate duplicates Z: 11 6.106 1.667 0.127 0.425 0.900 0.700 N 1.235 11 residues pruned to eliminate duplicates Z: 6 4.502 1.600 0.541 0.349 1.000 1.000 O 0.963 6 residues pruned to eliminate duplicates Z: 10 4.453 1.837 -0.227 0.487 0.889 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 17 8.388 1.943 0.299 0.330 0.812 0.375 CB 1.232 17 residues pruned to eliminate duplicates Z: 18 8.298 1.869 0.177 0.340 0.824 0.353 CB 1.324 18 residues pruned to eliminate duplicates Z: 12 6.322 1.723 0.322 0.383 0.909 0.636 CB 1.043 4 residues pruned to eliminate duplicates Z: 9 5.436 1.723 0.030 0.556 1.000 0.875 CB 1.026 9 residues pruned to eliminate duplicates Z: 8 5.758 1.723 0.255 0.432 1.000 0.571 CB 1.080 8 residues pruned to eliminate duplicates Z: 11 6.207 1.615 0.521 0.346 0.900 0.300 N 1.050 11 residues pruned to eliminate duplicates Z: 6 4.964 1.860 0.040 0.468 0.800 0.400 N 1.482 Z: 12 10.554 1.803 0.296 0.492 1.000 0.545 CB 1.373 27 residues pruned to eliminate duplicates Z: 7 2.327 1.678 0.520 0.357 0.500 0.167 N 0.869 7 residues pruned to eliminate duplicates Z: 16 8.969 1.966 0.328 0.337 0.800 0.400 CB 1.325 16 residues pruned to eliminate duplicates Z: 13 6.192 1.911 0.326 0.260 0.667 0.250 CB 1.392 13 residues pruned to eliminate duplicates Z: 23 11.453 1.893 0.282 0.444 0.818 0.455 CB 1.302 21 residues pruned to eliminate duplicates Z: 6 3.234 1.885 -0.061 0.188 1.000 0.600 CB 1.189 6 residues pruned to eliminate duplicates Z: 24 12.154 1.954 0.260 0.509 0.739 0.435 CB 1.379 24 residues pruned to eliminate duplicates Z: 18 7.735 1.889 0.259 0.410 0.647 0.235 CB 1.340 18 residues pruned to eliminate duplicates Z: 14 6.948 1.945 -0.001 0.398 0.769 0.462 CB 1.435 14 residues pruned to eliminate duplicates Z: 22 12.896 1.923 0.384 0.518 0.810 0.619 CB 1.283 22 residues pruned to eliminate duplicates Z: 11 8.728 1.949 0.138 0.493 1.000 0.600 CB 1.253 11 residues pruned to eliminate duplicates Z: 13 7.891 1.814 0.238 0.492 0.917 0.500 CB 1.116 13 residues pruned to eliminate duplicates Z: 13 7.549 1.917 0.022 0.613 0.917 0.417 CB 1.091 13 residues pruned to eliminate duplicates Z: 21 10.112 1.960 0.175 0.481 0.800 0.350 CB 1.251 21 residues pruned to eliminate duplicates Z: 27 13.124 1.905 0.225 0.477 0.846 0.346 CB 1.334 27 residues pruned to eliminate duplicates Z: 27 11.408 1.884 0.224 0.453 0.808 0.423 CB 1.261 27 residues pruned to eliminate duplicates Z: 13 11.660 2.013 0.180 0.711 0.917 0.583 CB 1.277 13 residues pruned to eliminate duplicates Z: 27 11.646 1.888 0.229 0.444 0.769 0.385 N 1.356 27 residues pruned to eliminate duplicates Z: 17 10.308 1.865 0.041 0.671 0.875 0.625 CB 1.295 17 residues pruned to eliminate duplicates Z: 8 7.828 1.547 0.549 0.724 1.000 0.857 N 1.009 8 residues pruned to eliminate duplicates Z: 7 3.714 1.711 0.306 0.611 0.667 0.667 CB 0.916 Z: 8 7.790 1.518 0.476 0.789 0.857 0.571 CB 1.189 7 residues pruned to eliminate duplicates Z: 6 7.026 1.621 0.629 0.798 0.800 0.600 N 1.146 6 residues pruned to eliminate duplicates Z: 14 8.418 1.673 0.341 0.674 0.846 0.385 N 1.048 8 residues pruned to eliminate duplicates Z: 9 7.019 1.725 0.365 0.538 0.875 0.500 N 1.160 10 residues pruned to eliminate duplicates Z: 9 6.754 1.795 0.401 0.478 0.875 0.500 CB 1.110 8 residues pruned to eliminate duplicates Z: 12 5.252 1.725 0.283 0.248 0.818 0.182 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 7.678 1.736 0.289 0.514 1.000 0.833 N 1.381 7 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 8 B: 17 C: 18 D: 30 E: 14 F: 9 CC for partial structure against native data = 14.36 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.428, Connect. = 0.619 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.651 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.688 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.698 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 984 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 10.825 1.940 0.308 0.406 0.850 0.300 CB 1.239 B: 10 7.070 1.853 0.184 0.539 0.778 0.444 CB 1.330 C: 16 10.127 1.826 0.277 0.389 0.933 0.333 CB 1.352 D: 6 5.486 1.973 -0.014 0.549 1.000 0.600 CB 1.202 E: 8 11.066 1.772 0.595 0.768 1.000 0.857 O 1.167 F: 6 4.013 1.648 0.450 0.535 1.000 1.000 CB 0.726 G: 11 4.135 1.783 -0.049 0.279 0.700 0.300 CB 1.414 9 residues pruned to eliminate duplicates H: 9 6.728 1.736 0.196 0.609 1.000 0.500 N 1.032 9 residues pruned to eliminate duplicates I: 8 5.030 1.725 0.195 0.622 0.857 0.571 CB 0.960 J: 7 7.075 1.794 0.234 0.779 0.833 0.667 CB 1.224 16 residues pruned to eliminate duplicates K: 12 8.953 1.872 -0.069 0.809 0.909 0.909 CB 1.302 L: 14 13.405 1.862 0.338 0.806 0.923 0.769 N 1.239 12 residues pruned to eliminate duplicates M: 8 5.900 1.586 0.561 0.806 0.857 0.714 N 0.805 N: 11 9.943 1.886 0.201 0.734 1.000 0.800 CB 1.124 O: 6 3.781 1.698 0.022 0.787 0.800 0.600 CB 0.947 P: 10 4.721 1.671 0.535 0.334 0.778 0.444 CB 0.947 Q: 17 6.765 1.755 0.140 0.319 0.812 0.625 CB 1.271 12 residues pruned to eliminate duplicates R: 8 6.930 1.852 0.044 0.802 0.857 0.714 CB 1.214 8 residues pruned to eliminate duplicates S: 9 4.552 1.676 -0.046 0.682 0.875 0.750 CB 0.973 9 residues pruned to eliminate duplicates T: 11 6.546 1.734 0.594 0.613 0.700 0.600 CB 0.961 8 residues pruned to eliminate duplicates U: 6 9.252 1.743 0.395 0.722 1.000 0.600 N 1.392 5 residues pruned to eliminate duplicates V: 16 9.951 1.813 0.301 0.351 0.867 0.400 CB 1.476 16 residues pruned to eliminate duplicates W: 8 6.230 1.832 0.232 0.462 1.000 0.286 CB 1.084 8 residues pruned to eliminate duplicates X: 14 6.292 1.622 0.517 0.229 0.692 0.308 N 1.405 9 residues pruned to eliminate duplicates Y: 11 5.227 1.741 0.201 0.808 0.900 0.700 CB 0.672 11 residues pruned to eliminate duplicates Z: 12 9.599 1.606 0.511 0.742 0.818 0.455 CB 1.174 Z: 16 8.573 1.762 0.493 0.329 0.867 0.400 CB 1.172 14 residues pruned to eliminate duplicates Z: 6 3.547 1.614 0.134 0.393 1.000 0.600 CB 0.970 Z: 7 8.037 1.906 0.371 0.788 0.833 0.833 CB 1.170 7 residues pruned to eliminate duplicates Z: 6 3.927 2.045 -0.247 0.519 0.800 0.600 CB 1.399 6 residues pruned to eliminate duplicates Z: 6 6.643 1.863 0.473 0.572 1.000 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 11 11.950 1.752 0.450 0.767 0.900 0.700 CB 1.305 15 residues pruned to eliminate duplicates Z: 6 6.302 1.597 0.458 0.781 1.000 0.800 O 0.945 Z: 8 2.601 1.602 0.210 0.262 0.714 0.429 CB 0.932 Z: 9 3.291 1.601 0.477 0.204 0.625 0.375 N 1.118 Z: 7 4.780 1.730 0.538 0.308 0.833 0.500 CB 1.089 6 residues pruned to eliminate duplicates Z: 17 13.178 1.825 0.241 0.726 0.938 0.688 CB 1.265 17 residues pruned to eliminate duplicates Z: 14 11.977 1.838 0.054 0.851 1.000 0.692 CB 1.269 14 residues pruned to eliminate duplicates Z: 15 5.216 1.775 0.074 0.501 0.714 0.357 CB 1.023 15 residues pruned to eliminate duplicates 6 1.631 1.485 -0.231 0.465 0.800 0.600 N 0.828 ? Z: 6 4.109 1.471 0.350 0.463 0.800 0.400 N 1.201 4 residues pruned to eliminate duplicates Z: 12 8.392 1.642 0.475 0.544 0.909 0.818 CB 1.101 11 residues pruned to eliminate duplicates Z: 6 2.948 1.852 -0.137 0.423 0.800 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 7 3.896 1.424 0.511 0.408 0.833 0.500 CB 0.977 6 1.676 1.341 0.304 0.180 0.600 0.200 O 1.051 ? Using tripeptides from previous cycle as seeds Z: 8 4.524 1.422 0.413 0.442 1.000 0.857 CB 0.903 8 residues pruned to eliminate duplicates Z: 16 11.422 1.858 0.355 0.425 0.933 0.400 CB 1.357 16 residues pruned to eliminate duplicates Z: 18 9.222 1.809 0.563 0.329 0.706 0.353 CB 1.352 18 residues pruned to eliminate duplicates Z: 22 11.018 1.805 0.398 0.341 0.762 0.476 CB 1.488 21 residues pruned to eliminate duplicates Z: 7 5.660 1.576 0.260 0.832 0.833 0.833 CB 1.048 7 residues pruned to eliminate duplicates Z: 10 9.300 1.897 0.369 0.480 0.889 0.667 N 1.371 10 residues pruned to eliminate duplicates Z: 11 6.427 1.871 0.380 0.527 0.600 0.300 N 1.277 11 residues pruned to eliminate duplicates Z: 10 3.917 1.949 0.290 0.254 0.667 0.222 N 1.033 10 residues pruned to eliminate duplicates Z: 13 11.454 1.937 0.312 0.655 0.833 0.500 N 1.352 13 residues pruned to eliminate duplicates Z: 11 8.442 2.015 0.136 0.646 0.700 0.700 CB 1.454 11 residues pruned to eliminate duplicates Z: 13 11.568 1.960 0.026 0.710 0.917 0.583 N 1.496 13 residues pruned to eliminate duplicates Z: 12 8.189 1.921 -0.036 0.716 0.818 0.545 N 1.340 12 residues pruned to eliminate duplicates Z: 12 11.353 1.966 0.135 0.709 0.909 0.636 CB 1.395 12 residues pruned to eliminate duplicates Z: 17 11.513 1.844 0.219 0.622 0.875 0.625 CB 1.303 14 residues pruned to eliminate duplicates Z: 16 15.367 1.879 0.423 0.753 0.933 0.667 CB 1.269 17 residues pruned to eliminate duplicates Z: 17 12.298 1.888 0.196 0.688 0.875 0.562 CB 1.310 17 residues pruned to eliminate duplicates Z: 15 13.095 1.917 0.359 0.740 0.929 0.714 CB 1.166 15 residues pruned to eliminate duplicates Z: 14 9.388 1.849 0.194 0.529 0.923 0.615 CB 1.242 14 residues pruned to eliminate duplicates Z: 7 2.328 1.880 0.333 0.477 0.667 0.167 CB 0.582 6 residues pruned to eliminate duplicates Z: 8 4.451 1.492 0.526 0.458 0.714 0.286 CB 1.080 8 residues pruned to eliminate duplicates Z: 11 5.914 1.856 0.230 0.270 1.000 0.400 CB 1.064 14 residues pruned to eliminate duplicates Z: 11 9.161 1.717 0.185 0.602 1.000 0.600 N 1.292 8 residues pruned to eliminate duplicates Z: 9 7.705 1.810 0.149 0.599 0.875 0.500 O 1.363 9 residues pruned to eliminate duplicates Z: 9 10.071 1.786 0.405 0.827 0.875 0.500 N 1.222 9 residues pruned to eliminate duplicates Z: 12 10.223 1.928 0.191 0.500 0.909 0.273 N 1.476 13 residues pruned to eliminate duplicates Z: 7 10.758 1.855 0.316 0.779 1.000 0.667 N 1.407 7 residues pruned to eliminate duplicates Z: 13 7.327 1.850 0.289 0.398 0.750 0.583 CB 1.316 13 residues pruned to eliminate duplicates Z: 11 8.841 1.858 0.444 0.420 0.800 0.500 O 1.416 11 residues pruned to eliminate duplicates Z: 18 7.683 1.869 0.250 0.315 0.765 0.294 CB 1.279 18 residues pruned to eliminate duplicates Z: 11 9.420 1.906 0.329 0.493 1.000 0.400 CB 1.184 11 residues pruned to eliminate duplicates Z: 15 6.211 1.926 0.135 0.359 0.857 0.357 CB 1.031 15 residues pruned to eliminate duplicates Z: 16 8.888 1.949 0.128 0.392 0.867 0.333 CB 1.350 16 residues pruned to eliminate duplicates Z: 18 7.307 1.914 0.216 0.388 0.706 0.294 CB 1.215 18 residues pruned to eliminate duplicates Z: 15 7.556 1.878 0.399 0.314 0.786 0.071 CB 1.202 15 residues pruned to eliminate duplicates Z: 21 8.090 1.930 0.145 0.415 0.700 0.350 CB 1.278 21 residues pruned to eliminate duplicates Z: 8 4.749 2.016 -0.306 0.650 0.857 0.571 CB 1.302 8 residues pruned to eliminate duplicates Z: 21 9.574 1.934 -0.019 0.511 0.850 0.350 CB 1.313 21 residues pruned to eliminate duplicates Z: 26 8.995 1.907 0.070 0.521 0.720 0.400 CB 1.199 26 residues pruned to eliminate duplicates Z: 12 4.668 1.766 -0.129 0.474 0.818 0.273 CB 1.148 12 residues pruned to eliminate duplicates Z: 6 5.778 2.041 -0.328 0.749 1.000 0.600 CB 1.507 6 residues pruned to eliminate duplicates Z: 20 8.913 1.929 0.175 0.382 0.737 0.263 N 1.389 20 residues pruned to eliminate duplicates Z: 13 6.127 1.966 -0.044 0.525 0.750 0.333 CB 1.224 13 residues pruned to eliminate duplicates Z: 26 10.629 1.912 0.342 0.360 0.800 0.280 CB 1.205 26 residues pruned to eliminate duplicates Z: 13 9.938 2.007 0.078 0.672 0.833 0.500 CB 1.357 13 residues pruned to eliminate duplicates Z: 8 8.511 2.038 0.141 0.636 0.857 0.286 CB 1.420 8 residues pruned to eliminate duplicates Z: 10 7.189 1.993 -0.130 0.657 0.889 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 30 11.350 1.886 0.238 0.426 0.759 0.483 CB 1.285 30 residues pruned to eliminate duplicates Z: 30 13.243 1.891 0.280 0.473 0.793 0.448 CB 1.316 30 residues pruned to eliminate duplicates Z: 9 13.689 1.847 0.524 0.824 1.000 0.750 CB 1.299 9 residues pruned to eliminate duplicates Z: 8 7.563 1.527 0.553 0.840 0.857 0.286 N 1.050 9 residues pruned to eliminate duplicates Z: 9 8.081 1.635 0.353 0.735 0.875 0.750 N 1.194 7 residues pruned to eliminate duplicates Z: 10 9.156 1.549 0.330 0.810 1.000 0.778 N 1.131 10 residues pruned to eliminate duplicates Z: 7 6.390 1.737 0.285 0.783 1.000 0.667 N 0.911 7 residues pruned to eliminate duplicates Z: 14 6.790 1.622 0.329 0.589 0.769 0.538 N 1.043 14 residues pruned to eliminate duplicates Z: 15 7.512 1.670 0.426 0.401 0.857 0.643 CB 1.092 13 residues pruned to eliminate duplicates Z: 7 7.119 1.698 0.369 0.542 1.000 0.833 N 1.200 7 residues pruned to eliminate duplicates Z: 10 7.285 1.751 0.306 0.567 0.889 0.778 CB 1.119 11 residues pruned to eliminate duplicates Z: 8 7.085 1.640 0.225 0.511 1.000 0.714 CB 1.319 Z: 10 7.168 1.849 0.396 0.339 0.778 0.444 CB 1.419 101 residues left after pruning, divided into chains as follows: A: 13 B: 17 C: 17 D: 30 E: 14 F: 10 CC for partial structure against native data = 15.08 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.436, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 993 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.654 1.947 0.204 0.644 1.000 0.500 CB 1.141 B: 14 9.381 1.740 0.216 0.765 0.846 0.538 CB 1.148 C: 10 5.583 1.784 0.366 0.360 0.778 0.333 CB 1.141 D: 6 2.135 1.752 0.081 0.546 0.600 0.600 CB 0.803 E: 10 8.548 1.786 0.105 0.790 1.000 0.889 CB 1.119 F: 8 10.055 1.758 0.384 0.769 1.000 0.571 O 1.231 G: 15 6.711 1.842 0.176 0.323 0.786 0.429 CB 1.280 10 residues pruned to eliminate duplicates H: 7 6.504 1.801 0.278 0.470 0.833 0.833 CB 1.427 I: 13 9.961 1.870 0.037 0.778 0.917 0.667 N 1.266 11 residues pruned to eliminate duplicates J: 10 11.362 1.830 0.573 0.473 1.000 0.667 CB 1.352 12 residues pruned to eliminate duplicates K: 9 5.717 1.703 0.268 0.455 0.875 0.375 CB 1.120 9 residues pruned to eliminate duplicates L: 18 9.330 1.822 0.249 0.348 0.882 0.353 N 1.330 7 residues pruned to eliminate duplicates M: 11 6.048 1.933 -0.116 0.771 1.000 0.800 CB 0.881 10 residues pruned to eliminate duplicates N: 13 4.823 1.688 0.543 0.504 0.583 0.417 CB 0.913 O: 6 3.784 1.897 -0.154 0.561 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates P: 8 6.476 1.563 0.339 0.788 0.857 0.571 CB 1.059 Q: 7 3.460 1.725 0.174 0.405 0.667 0.333 CB 1.155 5 residues pruned to eliminate duplicates R: 6 5.393 1.375 1.054 0.528 0.800 0.400 O 1.039 S: 6 5.526 1.843 -0.027 0.820 1.000 0.800 CB 1.044 6 residues pruned to eliminate duplicates T: 6 8.432 1.806 0.295 0.737 1.000 0.600 CB 1.304 U: 8 5.463 1.825 0.013 0.743 0.857 0.714 CB 1.048 8 residues pruned to eliminate duplicates V: 8 7.737 1.889 0.389 0.669 0.857 0.571 CB 1.112 W: 12 3.144 1.667 0.436 0.200 0.636 0.182 CB 0.889 X: 9 2.620 1.580 0.147 0.366 0.625 0.500 CB 0.945 Y: 6 2.208 1.476 0.341 0.385 0.600 0.400 CB 0.939 8 1.723 1.539 0.987 0.071 0.571 0.143 N 0.652 ? Z: 7 5.729 1.762 0.356 0.492 1.000 0.500 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 3.974 1.817 -0.050 0.486 0.833 0.667 CB 1.144 5 residues pruned to eliminate duplicates Z: 9 5.750 1.704 0.167 0.533 0.875 0.750 CB 1.131 Z: 8 6.312 1.683 0.378 0.525 0.857 0.571 CB 1.170 13 residues pruned to eliminate duplicates 6 0.928 1.658 0.210 0.739 0.800 0.600 CB 0.209 ? Z: 6 3.643 1.837 0.067 0.429 0.800 0.600 CB 1.118 Z: 10 8.365 1.882 0.320 0.532 0.778 0.556 CB 1.399 10 residues pruned to eliminate duplicates Z: 10 10.602 1.884 0.161 0.861 1.000 0.778 CB 1.187 11 residues pruned to eliminate duplicates 7 1.935 1.362 0.554 0.244 0.500 0.333 CB 1.003 ? Z: 10 3.658 1.466 0.358 0.495 0.778 0.444 CB 0.792 Z: 9 5.269 1.717 0.165 0.467 0.875 0.875 CB 1.101 16 residues pruned to eliminate duplicates Z: 10 6.134 1.478 0.454 0.737 0.889 0.889 CB 0.865 8 residues pruned to eliminate duplicates 7 1.498 1.231 0.932 0.259 0.833 0.500 N 0.407 ? Z: 6 3.754 1.855 0.150 0.721 0.800 0.800 CB 0.806 4 residues pruned to eliminate duplicates Z: 9 5.652 1.603 0.211 0.503 1.000 0.500 CB 1.026 Z: 10 3.861 1.693 0.429 0.241 0.667 0.444 CB 1.077 Using tripeptides from previous cycle as seeds Z: 6 5.221 1.755 0.535 0.395 0.800 0.200 N 1.210 4 residues pruned to eliminate duplicates Z: 6 3.600 1.591 0.446 0.387 0.800 0.600 N 0.987 6 residues pruned to eliminate duplicates Z: 13 8.449 1.850 0.416 0.271 0.833 0.417 N 1.448 13 residues pruned to eliminate duplicates Z: 15 6.693 1.827 0.231 0.276 0.714 0.357 N 1.434 15 residues pruned to eliminate duplicates Z: 14 5.752 1.823 0.157 0.257 0.692 0.385 N 1.442 14 residues pruned to eliminate duplicates Z: 16 9.337 1.820 0.379 0.393 0.733 0.467 N 1.467 16 residues pruned to eliminate duplicates Z: 17 6.634 1.854 0.138 0.334 0.688 0.375 N 1.371 17 residues pruned to eliminate duplicates Z: 14 8.426 1.859 0.380 0.271 0.846 0.462 N 1.396 14 residues pruned to eliminate duplicates Z: 14 3.903 1.723 0.261 0.195 0.615 0.308 N 1.165 14 residues pruned to eliminate duplicates Z: 15 7.517 1.777 0.312 0.381 0.714 0.357 O 1.369 15 residues pruned to eliminate duplicates Z: 12 5.743 1.899 0.365 0.273 0.636 0.364 N 1.358 12 residues pruned to eliminate duplicates Z: 9 9.453 1.801 0.350 0.554 1.000 0.250 N 1.304 8 residues pruned to eliminate duplicates Z: 13 10.414 1.888 -0.021 0.752 0.917 0.583 O 1.418 13 residues pruned to eliminate duplicates Z: 12 8.445 1.861 0.034 0.788 0.909 0.727 CB 1.130 12 residues pruned to eliminate duplicates Z: 11 7.748 1.933 0.063 0.684 0.800 0.700 N 1.259 11 residues pruned to eliminate duplicates Z: 11 5.269 1.759 0.162 0.556 0.800 0.400 N 0.965 11 residues pruned to eliminate duplicates Z: 14 8.876 1.779 0.127 0.676 0.846 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 11 10.503 1.858 0.218 0.850 0.900 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 9 7.993 2.022 -0.082 0.716 0.875 0.750 CB 1.430 9 residues pruned to eliminate duplicates Z: 10 6.919 1.918 0.007 0.566 0.778 0.444 O 1.441 10 residues pruned to eliminate duplicates Z: 14 9.087 1.807 0.161 0.543 0.846 0.615 CB 1.361 14 residues pruned to eliminate duplicates Z: 16 10.440 1.807 0.304 0.623 0.800 0.467 CB 1.274 16 residues pruned to eliminate duplicates Z: 13 10.525 1.882 0.234 0.666 0.833 0.583 CB 1.346 12 residues pruned to eliminate duplicates Z: 16 12.757 1.867 0.244 0.734 0.933 0.533 CB 1.231 16 residues pruned to eliminate duplicates Z: 15 12.227 1.859 0.380 0.758 0.857 0.643 CB 1.182 15 residues pruned to eliminate duplicates Z: 17 13.068 1.859 0.185 0.760 0.938 0.812 CB 1.256 17 residues pruned to eliminate duplicates Z: 7 4.273 1.772 -0.048 0.324 0.833 0.333 CB 1.507 5 residues pruned to eliminate duplicates Z: 11 2.523 1.645 0.301 0.113 0.500 0.100 CB 1.216 11 residues pruned to eliminate duplicates Z: 16 7.169 1.853 0.099 0.437 0.733 0.533 CB 1.323 16 residues pruned to eliminate duplicates Z: 14 8.262 1.907 0.443 0.261 0.846 0.462 CB 1.293 14 residues pruned to eliminate duplicates Z: 15 7.013 1.834 0.168 0.343 0.714 0.286 CB 1.453 15 residues pruned to eliminate duplicates Z: 15 6.646 1.594 0.348 0.256 0.857 0.357 CB 1.276 15 residues pruned to eliminate duplicates Z: 15 5.889 1.804 0.254 0.256 0.714 0.357 O 1.289 15 residues pruned to eliminate duplicates Z: 14 5.855 1.833 0.460 0.230 0.692 0.385 CB 1.201 14 residues pruned to eliminate duplicates Z: 15 6.503 1.806 0.287 0.325 0.643 0.571 CB 1.411 15 residues pruned to eliminate duplicates Z: 13 8.539 1.781 0.388 0.444 0.750 0.333 CB 1.410 13 residues pruned to eliminate duplicates Z: 15 8.094 1.769 0.252 0.362 0.857 0.357 CB 1.321 12 residues pruned to eliminate duplicates Z: 8 5.258 1.740 -0.019 0.541 1.000 0.714 CB 1.119 5 residues pruned to eliminate duplicates Z: 7 4.696 1.898 0.254 0.140 0.833 0.167 CB 1.509 8 residues pruned to eliminate duplicates Z: 11 10.160 1.935 0.339 0.495 0.900 0.200 N 1.386 18 residues pruned to eliminate duplicates Z: 7 12.245 2.017 0.408 0.749 1.000 0.833 N 1.410 7 residues pruned to eliminate duplicates Z: 12 8.211 1.941 0.001 0.523 0.909 0.545 N 1.370 12 residues pruned to eliminate duplicates Z: 11 9.111 1.906 0.332 0.575 0.800 0.300 N 1.320 11 residues pruned to eliminate duplicates Z: 13 8.071 1.849 0.288 0.515 0.750 0.250 N 1.286 13 residues pruned to eliminate duplicates Z: 9 8.541 1.929 0.363 0.537 0.875 0.250 CB 1.266 13 residues pruned to eliminate duplicates Z: 9 7.960 1.878 0.313 0.509 1.000 0.125 N 1.131 9 residues pruned to eliminate duplicates Z: 19 7.770 1.929 0.243 0.376 0.833 0.444 CB 1.046 23 residues pruned to eliminate duplicates Z: 6 3.868 1.759 -0.096 0.334 1.000 0.200 CB 1.305 6 residues pruned to eliminate duplicates Z: 9 6.576 1.910 -0.017 0.565 1.000 0.625 CB 1.163 9 residues pruned to eliminate duplicates Z: 8 6.578 2.031 0.082 0.614 0.857 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 7.880 2.045 0.193 0.609 0.857 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 8 6.496 1.966 0.455 0.469 0.714 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 15 9.993 1.928 -0.066 0.637 0.929 0.571 CB 1.404 15 residues pruned to eliminate duplicates Z: 6 11.160 1.945 0.391 0.855 1.000 0.800 CB 1.361 6 residues pruned to eliminate duplicates Z: 11 9.713 1.878 0.214 0.726 1.000 0.800 CB 1.099 11 residues pruned to eliminate duplicates Z: 9 8.232 2.024 0.313 0.598 0.750 0.625 CB 1.329 9 residues pruned to eliminate duplicates Z: 15 11.730 1.945 0.190 0.736 0.929 0.786 CB 1.181 15 residues pruned to eliminate duplicates Z: 9 8.611 1.758 0.420 0.737 1.000 0.375 CB 0.986 9 residues pruned to eliminate duplicates Z: 10 8.209 1.678 0.368 0.676 0.889 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 6 9.495 1.905 0.189 0.828 1.000 0.800 CB 1.411 6 residues pruned to eliminate duplicates Z: 7 2.446 1.333 0.439 0.454 0.833 0.333 N 0.655 Z: 7 5.376 1.494 0.473 0.708 1.000 0.333 N 0.825 14 residues pruned to eliminate duplicates 6 1.955 1.405 0.254 0.449 0.600 0.400 N 0.871 ? Z: 8 4.859 1.590 0.108 0.694 0.857 0.429 CB 1.019 9 residues pruned to eliminate duplicates Z: 7 4.896 1.675 0.341 0.693 0.833 0.333 CB 0.895 7 residues pruned to eliminate duplicates Z: 10 5.158 1.603 0.418 0.494 0.778 0.556 CB 0.979 Z: 9 7.026 1.526 0.423 0.584 1.000 0.750 CB 1.055 19 residues pruned to eliminate duplicates Z: 13 7.542 1.753 0.245 0.560 0.917 0.500 CB 1.026 14 residues pruned to eliminate duplicates Z: 8 10.012 1.691 0.482 0.508 1.000 0.429 O 1.499 6 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 22 B: 17 C: 14 D: 30 E: 12 F: 9 CC for partial structure against native data = 16.50 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.440, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 988 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 5.471 1.930 -0.009 0.584 0.778 0.556 CB 1.132 B: 12 9.806 1.810 0.118 0.626 0.909 0.364 CB 1.427 8 residues pruned to eliminate duplicates C: 14 7.527 1.730 0.161 0.716 0.769 0.615 CB 1.111 D: 23 10.280 1.829 0.215 0.345 0.818 0.500 N 1.427 E: 9 8.834 1.746 0.117 0.762 1.000 0.625 N 1.269 F: 10 6.937 1.764 0.475 0.361 0.778 0.444 N 1.328 10 residues pruned to eliminate duplicates G: 9 9.285 1.670 0.309 0.846 1.000 1.000 O 1.116 9 residues pruned to eliminate duplicates H: 10 5.468 1.774 0.158 0.391 0.778 0.333 CB 1.282 I: 7 6.299 1.772 0.353 0.388 0.833 0.667 N 1.449 J: 10 4.933 1.799 0.267 0.359 0.667 0.556 CB 1.259 10 residues pruned to eliminate duplicates K: 8 6.829 1.743 0.085 0.739 0.857 0.714 O 1.285 8 residues pruned to eliminate duplicates L: 12 8.303 1.853 -0.135 0.874 1.000 0.909 O 1.137 11 residues pruned to eliminate duplicates M: 12 3.838 1.600 0.261 0.241 0.636 0.364 N 1.216 N: 7 4.037 1.645 0.461 0.382 0.667 0.167 N 1.166 O: 6 4.480 1.376 0.012 0.783 1.000 0.600 N 1.121 P: 12 7.795 1.761 0.344 0.722 0.818 0.727 CB 0.993 12 residues pruned to eliminate duplicates Q: 8 4.443 1.964 -0.187 0.607 0.714 0.714 CB 1.331 8 residues pruned to eliminate duplicates R: 11 9.682 1.835 0.032 0.800 1.000 0.700 O 1.245 S: 10 8.262 1.815 0.196 0.805 0.889 0.667 CB 1.094 10 residues pruned to eliminate duplicates T: 12 9.402 1.878 -0.007 0.778 0.909 0.818 N 1.309 11 residues pruned to eliminate duplicates U: 7 4.087 1.453 0.189 0.504 1.000 0.500 N 0.963 V: 7 6.696 1.673 0.448 0.642 0.833 0.667 CB 1.185 W: 9 7.265 1.783 0.511 0.691 0.750 0.500 N 1.067 15 residues pruned to eliminate duplicates X: 9 4.945 1.584 0.632 0.692 0.625 0.375 N 0.908 Y: 6 2.229 1.481 0.067 0.317 0.800 0.600 CB 0.965 Z: 7 2.316 1.292 0.199 0.404 0.667 0.500 CB 1.013 Z: 9 8.493 1.860 0.217 0.600 0.875 0.375 N 1.378 8 residues pruned to eliminate duplicates Z: 11 9.016 1.772 0.246 0.844 1.000 0.700 CB 0.961 11 residues pruned to eliminate duplicates Z: 22 9.853 1.827 0.430 0.328 0.810 0.429 N 1.228 22 residues pruned to eliminate duplicates Z: 10 6.017 1.907 0.258 0.498 0.667 0.667 CB 1.256 10 residues pruned to eliminate duplicates Z: 6 4.651 1.595 0.235 0.633 0.800 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 8 9.576 1.805 0.259 0.691 1.000 0.571 CB 1.338 Z: 7 2.263 1.490 0.164 0.423 0.667 0.333 CB 0.865 6 1.963 1.725 0.789 0.350 0.600 0.400 CB 0.558 ? Z: 11 5.385 1.589 0.194 0.546 1.000 0.800 CB 0.859 Z: 7 3.081 1.305 0.739 0.465 0.500 0.500 CA 1.149 7 1.460 1.389 0.005 0.278 0.667 0.667 CB 0.823 ? Z: 9 3.895 1.653 -0.043 0.602 0.875 0.750 CB 0.903 9 residues pruned to eliminate duplicates Z: 16 9.604 1.648 0.287 0.716 0.867 0.333 O 1.109 15 residues pruned to eliminate duplicates Z: 9 3.079 1.339 0.154 0.397 1.000 0.500 CB 0.785 6 1.860 1.522 0.522 0.111 0.600 0.400 CB 0.980 ? Z: 14 6.851 1.758 -0.162 0.806 1.000 0.923 CB 0.987 14 residues pruned to eliminate duplicates Z: 13 13.391 1.881 0.182 0.881 1.000 0.833 CB 1.259 16 residues pruned to eliminate duplicates Z: 8 4.560 1.736 0.200 0.502 0.857 0.714 CB 0.963 8 residues pruned to eliminate duplicates Z: 6 3.071 1.585 0.249 0.745 0.800 0.600 CB 0.696 Z: 7 3.203 1.517 0.203 0.322 0.833 0.333 CB 1.046 Z: 8 5.209 1.720 0.269 0.476 0.857 0.429 CB 1.078 Z: 6 5.096 1.655 0.531 0.408 0.800 0.200 N 1.239 Z: 7 3.596 1.580 -0.024 0.469 0.833 0.333 CB 1.178 Z: 6 2.895 1.573 0.779 0.112 0.800 0.400 CB 0.944 Z: 9 3.779 1.869 0.425 0.309 0.625 0.250 CB 0.993 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.403 1.777 0.636 0.378 0.800 0.200 N 1.184 7 residues pruned to eliminate duplicates Z: 6 3.674 1.605 0.611 0.239 0.800 0.200 N 1.074 6 residues pruned to eliminate duplicates Z: 12 4.786 1.887 0.373 0.255 0.545 0.273 N 1.353 12 residues pruned to eliminate duplicates Z: 9 7.005 1.861 0.120 0.455 0.875 0.625 N 1.421 9 residues pruned to eliminate duplicates Z: 16 12.309 1.873 0.296 0.437 1.000 0.400 CB 1.397 16 residues pruned to eliminate duplicates Z: 6 4.559 1.569 0.084 0.477 1.000 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 23 8.838 1.801 0.313 0.288 0.773 0.409 N 1.308 23 residues pruned to eliminate duplicates Z: 24 11.986 1.794 0.355 0.332 0.913 0.348 CB 1.353 23 residues pruned to eliminate duplicates Z: 15 7.926 1.778 0.122 0.681 0.929 0.643 CB 0.968 20 residues pruned to eliminate duplicates Z: 12 11.740 1.802 0.080 0.829 1.000 0.818 O 1.368 12 residues pruned to eliminate duplicates Z: 17 12.573 1.779 0.245 0.721 0.938 0.562 CB 1.240 17 residues pruned to eliminate duplicates Z: 15 12.530 1.863 0.107 0.811 0.929 0.643 O 1.333 15 residues pruned to eliminate duplicates Z: 13 5.036 1.808 0.210 0.389 0.750 0.250 N 0.997 13 residues pruned to eliminate duplicates Z: 11 7.341 1.823 0.020 0.750 0.800 0.600 CB 1.249 11 residues pruned to eliminate duplicates Z: 10 6.233 1.862 0.184 0.614 0.778 0.444 CB 1.088 10 residues pruned to eliminate duplicates Z: 15 7.969 1.820 0.192 0.666 0.714 0.500 CB 1.179 15 residues pruned to eliminate duplicates Z: 12 9.597 1.926 0.070 0.713 0.909 0.727 N 1.272 12 residues pruned to eliminate duplicates Z: 11 6.918 1.869 -0.006 0.588 0.800 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 16 10.878 1.905 0.222 0.609 0.800 0.533 CB 1.360 16 residues pruned to eliminate duplicates Z: 15 12.841 1.902 0.524 0.710 0.786 0.643 CB 1.245 13 residues pruned to eliminate duplicates Z: 15 11.517 1.851 0.319 0.683 0.857 0.500 CB 1.243 15 residues pruned to eliminate duplicates Z: 18 10.328 1.749 0.340 0.647 0.824 0.588 CB 1.131 18 residues pruned to eliminate duplicates Z: 14 10.248 1.818 0.385 0.662 0.769 0.538 CB 1.263 14 residues pruned to eliminate duplicates Z: 12 10.909 1.851 0.519 0.515 0.909 0.545 CB 1.267 11 residues pruned to eliminate duplicates Z: 15 6.149 1.808 0.482 0.250 0.714 0.214 CB 1.145 12 residues pruned to eliminate duplicates Z: 13 7.629 1.865 0.384 0.282 0.750 0.333 CB 1.455 15 residues pruned to eliminate duplicates Z: 11 6.193 1.892 0.329 0.285 0.800 0.400 CB 1.240 11 residues pruned to eliminate duplicates Z: 12 5.134 1.731 0.180 0.387 0.727 0.182 O 1.176 12 residues pruned to eliminate duplicates Z: 14 4.583 1.718 0.335 0.160 0.692 0.154 CB 1.213 14 residues pruned to eliminate duplicates Z: 15 7.415 1.809 0.448 0.320 0.714 0.214 CB 1.291 15 residues pruned to eliminate duplicates Z: 17 8.212 1.656 0.460 0.347 0.812 0.375 CB 1.234 17 residues pruned to eliminate duplicates Z: 12 7.268 1.846 0.375 0.447 0.727 0.364 CB 1.254 12 residues pruned to eliminate duplicates Z: 15 8.824 1.830 0.273 0.398 0.786 0.429 CB 1.435 15 residues pruned to eliminate duplicates Z: 11 6.465 1.910 0.043 0.349 0.800 0.300 CB 1.512 11 residues pruned to eliminate duplicates Z: 15 5.892 1.846 0.177 0.257 0.714 0.214 CB 1.340 15 residues pruned to eliminate duplicates Z: 10 2.446 1.775 0.121 0.056 0.556 0.222 N 1.327 Z: 6 2.791 1.947 -0.080 0.100 0.800 0.400 N 1.452 15 residues pruned to eliminate duplicates Z: 9 7.271 1.641 0.444 0.883 1.000 0.625 N 0.785 Z: 10 6.489 1.886 0.292 0.473 0.778 0.333 CB 1.174 19 residues pruned to eliminate duplicates Z: 10 6.458 1.698 0.212 0.452 0.889 0.444 N 1.237 10 residues pruned to eliminate duplicates Z: 7 2.913 1.793 0.249 0.505 0.667 0.500 O 0.793 Z: 7 10.780 1.933 0.190 0.790 1.000 0.833 N 1.484 15 residues pruned to eliminate duplicates Z: 13 12.043 1.808 0.323 0.700 0.917 0.667 CB 1.321 27 residues pruned to eliminate duplicates Z: 11 11.374 1.772 0.231 0.801 1.000 0.600 CB 1.267 10 residues pruned to eliminate duplicates Z: 8 7.168 1.900 0.091 0.855 1.000 0.429 CB 0.964 8 residues pruned to eliminate duplicates Z: 12 10.753 1.994 0.136 0.722 0.909 0.455 CB 1.287 11 residues pruned to eliminate duplicates Z: 11 11.328 1.700 0.615 0.815 0.900 0.600 CB 1.103 12 residues pruned to eliminate duplicates Z: 10 9.559 1.626 0.668 0.740 1.000 0.333 CB 0.947 10 residues pruned to eliminate duplicates Z: 9 10.167 1.630 0.466 0.718 1.000 0.375 N 1.235 8 residues pruned to eliminate duplicates Z: 9 9.210 1.769 0.592 0.745 0.875 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 9 8.346 1.920 0.027 0.587 1.000 0.625 CB 1.376 9 residues pruned to eliminate duplicates Z: 7 3.577 1.747 0.256 0.651 1.000 0.500 CB 0.578 6 residues pruned to eliminate duplicates Z: 6 7.185 1.605 0.459 0.752 1.000 0.800 CB 1.096 6 residues pruned to eliminate duplicates Z: 10 6.718 1.782 0.087 0.610 1.000 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 8 5.470 1.569 0.321 0.632 0.857 0.714 CB 1.028 8 residues pruned to eliminate duplicates Z: 8 5.865 1.598 0.218 0.583 1.000 0.857 CB 1.051 8 residues pruned to eliminate duplicates Z: 9 3.232 1.678 0.010 0.584 0.750 0.750 CB 0.829 9 residues pruned to eliminate duplicates Z: 12 5.101 1.712 0.349 0.505 0.636 0.364 CB 1.042 12 residues pruned to eliminate duplicates Z: 9 3.939 1.722 0.269 0.408 0.875 0.625 CB 0.802 9 residues pruned to eliminate duplicates Z: 12 5.168 1.768 0.376 0.222 0.636 0.364 CB 1.394 10 residues pruned to eliminate duplicates Z: 7 8.127 1.704 0.447 0.526 1.000 0.500 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 5.986 1.655 0.235 0.420 1.000 0.600 CB 1.423 6 residues pruned to eliminate duplicates Z: 9 6.236 1.783 0.339 0.275 0.875 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 7 5.728 1.825 0.197 0.391 1.000 0.500 CB 1.201 7 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 17 B: 13 C: 9 D: 16 E: 8 F: 21 CC for partial structure against native data = 11.26 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.428, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.652 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 999 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 6.881 1.860 0.255 0.447 0.750 0.583 CB 1.198 B: 10 5.149 1.895 0.181 0.496 0.667 0.444 CB 1.155 C: 7 3.646 1.929 -0.001 0.878 1.000 0.833 CB 0.560 D: 14 11.709 1.803 0.287 0.778 0.923 0.538 CB 1.186 E: 16 11.268 1.893 -0.069 0.790 0.933 0.600 CB 1.371 10 residues pruned to eliminate duplicates F: 9 10.559 1.715 0.250 0.880 1.000 1.000 N 1.262 G: 7 3.595 1.809 0.159 0.437 0.667 0.667 CB 1.120 H: 14 6.501 1.820 0.168 0.376 0.769 0.385 CB 1.259 14 residues pruned to eliminate duplicates I: 15 7.869 1.899 0.161 0.410 0.786 0.500 CB 1.333 14 residues pruned to eliminate duplicates J: 11 10.152 2.019 -0.061 0.735 0.900 0.700 CB 1.524 10 residues pruned to eliminate duplicates K: 11 7.451 1.748 0.302 0.425 0.900 0.500 CB 1.243 L: 14 6.852 1.845 0.110 0.414 0.692 0.462 CB 1.467 14 residues pruned to eliminate duplicates M: 8 4.410 1.636 0.216 0.627 0.857 0.571 CB 0.868 N: 9 9.008 1.783 0.591 0.818 0.875 0.750 N 0.974 10 residues pruned to eliminate duplicates O: 10 11.259 1.854 0.161 0.872 1.000 1.000 CB 1.271 P: 12 6.922 1.763 0.323 0.513 0.909 0.455 CB 0.972 Q: 7 3.061 1.718 0.198 0.567 0.500 0.167 O 1.138 7 residues pruned to eliminate duplicates R: 10 11.559 1.718 0.606 0.831 1.000 0.556 N 1.049 9 residues pruned to eliminate duplicates S: 9 6.011 1.817 0.084 0.458 0.875 0.500 CB 1.286 T: 6 2.724 1.676 0.033 0.569 0.800 0.600 CB 0.822 U: 11 7.995 1.608 0.310 0.738 0.900 0.400 CB 1.077 11 residues pruned to eliminate duplicates V: 8 3.817 1.757 -0.013 0.537 1.000 0.571 CB 0.802 8 residues pruned to eliminate duplicates W: 6 2.811 1.486 0.407 0.606 0.800 0.600 CB 0.680 X: 10 8.344 1.752 -0.001 0.853 1.000 1.000 O 1.175 Y: 7 2.506 1.380 0.727 0.341 0.667 0.333 CB 0.766 Z: 7 5.854 1.534 0.501 0.431 0.833 0.500 CB 1.338 Z: 13 13.139 1.866 0.394 0.872 1.000 0.750 CB 1.063 10 residues pruned to eliminate duplicates Z: 6 3.022 1.763 0.332 0.294 0.800 0.800 CB 0.906 Z: 8 3.115 1.219 0.724 0.706 0.571 0.429 O 0.812 Z: 6 7.583 1.806 0.153 0.867 1.000 0.800 N 1.191 6 residues pruned to eliminate duplicates Z: 14 3.859 1.502 0.481 0.234 0.692 0.077 CB 0.947 Z: 13 9.115 1.865 -0.059 0.745 0.917 0.667 CB 1.313 13 residues pruned to eliminate duplicates Z: 6 2.336 1.506 0.344 0.550 0.600 0.400 CB 0.819 Z: 9 7.017 1.722 0.113 0.377 1.000 0.750 CB 1.475 6 residues pruned to eliminate duplicates Z: 7 5.061 1.648 0.766 0.292 0.667 0.500 CB 1.345 Z: 6 3.396 1.755 -0.025 0.607 1.000 0.400 O 0.802 7 1.693 1.370 -0.023 0.253 0.667 0.333 N 1.029 ? Z: 9 9.197 1.811 0.120 0.862 0.875 0.875 N 1.345 9 residues pruned to eliminate duplicates Z: 8 2.223 1.374 0.317 0.238 0.714 0.429 CB 0.881 Z: 10 3.867 1.617 -0.023 0.457 0.889 0.444 CB 0.959 10 residues pruned to eliminate duplicates Z: 15 6.784 1.774 0.071 0.608 0.714 0.429 N 1.206 14 residues pruned to eliminate duplicates Z: 9 3.767 1.571 0.293 0.252 0.750 0.500 CB 1.163 Z: 8 5.154 1.817 0.059 0.504 0.714 0.429 CB 1.411 8 residues pruned to eliminate duplicates Z: 7 2.402 1.094 0.675 0.300 0.833 0.333 N 0.803 Z: 7 3.050 1.414 0.283 0.356 0.833 0.333 CB 0.962 Z: 9 2.825 1.560 0.335 0.226 0.750 0.375 CB 0.881 Z: 11 5.879 1.636 0.381 0.685 0.600 0.300 N 1.157 11 residues pruned to eliminate duplicates Z: 11 3.820 1.503 0.325 0.464 0.800 0.300 CB 0.786 Z: 6 3.914 1.477 0.501 0.358 0.800 0.400 N 1.151 Z: 7 4.035 1.537 0.002 0.660 1.000 0.500 CB 0.922 Using tripeptides from previous cycle as seeds Z: 16 10.673 1.865 0.021 0.745 0.867 0.800 CB 1.341 16 residues pruned to eliminate duplicates Z: 14 9.466 1.914 0.003 0.603 0.846 0.538 CB 1.465 13 residues pruned to eliminate duplicates Z: 16 12.533 1.908 0.112 0.764 0.867 0.667 O 1.392 15 residues pruned to eliminate duplicates Z: 14 11.146 1.828 0.061 0.863 0.923 0.692 O 1.267 14 residues pruned to eliminate duplicates Z: 13 5.645 1.737 0.218 0.425 0.833 0.500 N 0.999 12 residues pruned to eliminate duplicates Z: 14 11.472 1.967 0.073 0.845 0.846 0.692 CB 1.325 14 residues pruned to eliminate duplicates Z: 11 10.045 1.921 0.309 0.515 0.900 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 10 10.907 1.928 0.372 0.593 0.889 0.778 CB 1.415 10 residues pruned to eliminate duplicates Z: 9 10.195 2.005 0.125 0.742 1.000 0.625 N 1.286 9 residues pruned to eliminate duplicates Z: 18 10.714 1.854 0.207 0.573 0.824 0.471 CB 1.314 18 residues pruned to eliminate duplicates Z: 10 9.314 1.905 0.106 0.660 0.889 0.556 CB 1.429 10 residues pruned to eliminate duplicates Z: 13 14.913 1.982 0.427 0.624 0.833 0.667 CB 1.624 13 residues pruned to eliminate duplicates Z: 16 10.691 1.925 0.265 0.616 0.733 0.467 CB 1.386 17 residues pruned to eliminate duplicates Z: 14 12.826 1.930 0.402 0.709 0.846 0.692 CB 1.285 13 residues pruned to eliminate duplicates Z: 15 13.250 1.961 0.214 0.769 0.857 0.714 CB 1.367 15 residues pruned to eliminate duplicates Z: 6 5.456 1.652 0.477 0.483 0.800 0.600 CB 1.271 6 residues pruned to eliminate duplicates Z: 14 6.613 1.894 0.188 0.364 0.692 0.308 CB 1.362 14 residues pruned to eliminate duplicates Z: 15 8.274 1.892 0.259 0.446 0.786 0.500 CB 1.249 15 residues pruned to eliminate duplicates Z: 8 3.863 1.901 0.002 0.278 0.857 0.286 CB 1.149 8 residues pruned to eliminate duplicates Z: 14 6.983 1.862 0.092 0.382 0.846 0.462 CB 1.277 14 residues pruned to eliminate duplicates Z: 12 6.561 1.874 -0.092 0.434 0.909 0.545 CB 1.369 12 residues pruned to eliminate duplicates Z: 15 8.311 1.844 0.149 0.472 0.786 0.500 CB 1.374 15 residues pruned to eliminate duplicates Z: 13 11.719 1.976 0.419 0.497 0.833 0.500 CB 1.452 13 residues pruned to eliminate duplicates Z: 12 8.203 1.902 0.138 0.460 0.909 0.455 CB 1.309 12 residues pruned to eliminate duplicates Z: 15 6.878 1.905 0.184 0.339 0.786 0.357 CB 1.236 15 residues pruned to eliminate duplicates Z: 10 9.676 1.768 0.467 0.503 1.000 0.444 CB 1.239 19 residues pruned to eliminate duplicates Z: 8 11.999 1.765 0.537 0.867 1.000 0.857 N 1.222 8 residues pruned to eliminate duplicates Z: 9 7.570 1.682 0.318 0.645 0.875 0.625 O 1.204 9 residues pruned to eliminate duplicates Z: 8 6.499 1.817 0.255 0.455 0.857 0.714 O 1.316 8 residues pruned to eliminate duplicates Z: 9 11.229 1.781 0.267 0.684 1.000 0.750 N 1.485 9 residues pruned to eliminate duplicates Z: 8 11.271 1.883 0.419 0.708 1.000 0.571 N 1.320 9 residues pruned to eliminate duplicates Z: 6 3.775 1.678 0.436 0.285 0.800 0.600 CB 1.115 6 residues pruned to eliminate duplicates Z: 17 11.854 1.864 0.186 0.731 0.812 0.688 CB 1.339 16 residues pruned to eliminate duplicates Z: 14 11.661 1.556 0.314 0.858 0.923 0.769 CB 1.261 15 residues pruned to eliminate duplicates Z: 10 11.614 1.823 0.194 0.834 1.000 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 17 10.734 1.917 0.119 0.644 0.812 0.312 CB 1.347 16 residues pruned to eliminate duplicates Z: 11 11.518 1.830 0.336 0.804 1.000 0.600 CB 1.143 11 residues pruned to eliminate duplicates Z: 10 11.045 1.810 0.221 0.812 1.000 0.667 CB 1.271 10 residues pruned to eliminate duplicates Z: 10 6.845 1.930 0.190 0.530 0.778 0.444 CB 1.240 10 residues pruned to eliminate duplicates Z: 12 8.932 1.903 0.126 0.620 0.818 0.455 O 1.373 12 residues pruned to eliminate duplicates Z: 10 9.755 1.953 0.043 0.623 1.000 0.444 CB 1.422 10 residues pruned to eliminate duplicates Z: 13 8.156 1.903 0.088 0.643 0.750 0.333 O 1.327 13 residues pruned to eliminate duplicates Z: 7 5.743 1.619 0.424 0.361 0.833 0.333 O 1.418 7 residues pruned to eliminate duplicates Z: 6 3.047 1.720 0.029 0.737 0.600 0.400 N 1.037 Z: 7 4.465 1.602 0.227 0.761 0.833 0.667 CB 0.882 6 residues pruned to eliminate duplicates Z: 6 2.629 1.411 0.197 0.470 1.000 0.400 N 0.717 Z: 7 4.472 1.856 0.253 0.444 0.833 0.167 N 0.998 8 residues pruned to eliminate duplicates Z: 8 5.280 1.549 0.671 0.452 0.714 0.286 N 1.134 8 residues pruned to eliminate duplicates Z: 17 7.627 1.821 0.340 0.236 0.812 0.250 N 1.306 19 residues pruned to eliminate duplicates Z: 6 4.005 1.884 0.766 0.236 0.600 0.200 N 1.219 6 residues pruned to eliminate duplicates Z: 17 7.263 1.827 0.286 0.225 0.750 0.250 N 1.421 17 residues pruned to eliminate duplicates Z: 6 4.294 1.770 -0.084 0.352 1.000 0.600 CB 1.390 Z: 14 9.829 1.860 0.375 0.276 1.000 0.385 N 1.373 15 residues pruned to eliminate duplicates Z: 18 7.773 1.819 0.363 0.215 0.941 0.353 N 1.130 16 residues pruned to eliminate duplicates 74 residues left after pruning, divided into chains as follows: A: 13 B: 14 C: 9 D: 17 E: 9 F: 12 CC for partial structure against native data = 10.19 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.441, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 973 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 5.226 1.780 0.005 0.501 0.778 0.556 CB 1.251 B: 14 10.248 1.767 0.267 0.775 0.923 0.692 CB 1.079 C: 14 7.400 1.797 0.160 0.525 0.846 0.615 CB 1.135 D: 8 7.330 1.835 0.255 0.760 0.857 0.714 N 1.114 E: 9 4.673 2.040 -0.019 0.492 0.625 0.500 CB 1.331 9 residues pruned to eliminate duplicates F: 14 10.409 1.852 0.086 0.820 1.000 0.769 CB 1.087 14 residues pruned to eliminate duplicates G: 7 4.845 1.839 -0.199 0.826 0.833 0.667 N 1.215 7 residues pruned to eliminate duplicates H: 9 12.612 1.974 0.407 0.663 1.000 0.875 CB 1.381 8 residues pruned to eliminate duplicates I: 8 10.926 1.900 0.141 0.891 1.000 0.714 CB 1.370 J: 8 8.963 1.753 0.467 0.766 0.857 0.571 N 1.214 7 residues pruned to eliminate duplicates K: 15 6.538 1.874 0.257 0.294 0.714 0.286 CB 1.307 16 residues pruned to eliminate duplicates L: 6 6.625 1.797 0.237 0.720 0.800 0.600 N 1.365 6 residues pruned to eliminate duplicates M: 10 6.835 1.832 -0.039 0.840 0.889 0.667 CB 1.087 N: 7 5.701 1.862 -0.183 0.761 0.833 0.833 CB 1.457 O: 11 11.273 1.955 0.023 0.773 1.000 0.900 CB 1.399 10 residues pruned to eliminate duplicates P: 14 7.351 1.819 0.446 0.353 0.846 0.462 CB 1.074 9 residues pruned to eliminate duplicates Q: 8 2.961 1.708 0.290 0.328 0.714 0.429 CB 0.858 8 residues pruned to eliminate duplicates R: 8 6.449 2.005 0.159 0.724 0.714 0.571 CB 1.200 7 residues pruned to eliminate duplicates S: 17 6.002 1.673 0.241 0.257 0.750 0.250 CB 1.273 14 residues pruned to eliminate duplicates T: 6 4.345 1.854 0.366 0.708 0.800 0.600 CB 0.793 U: 8 12.566 1.893 0.355 0.749 1.000 0.714 N 1.483 8 residues pruned to eliminate duplicates V: 9 4.041 1.613 0.555 0.232 0.750 0.500 N 1.037 W: 12 8.183 1.920 0.410 0.409 0.727 0.455 CB 1.379 12 residues pruned to eliminate duplicates X: 10 9.443 1.898 0.196 0.744 0.889 0.556 O 1.254 10 residues pruned to eliminate duplicates Y: 13 12.077 1.839 0.408 0.856 0.917 0.833 CB 1.084 13 residues pruned to eliminate duplicates Z: 12 5.836 1.668 0.376 0.459 0.727 0.364 CB 1.099 5 residues pruned to eliminate duplicates Z: 15 10.254 1.823 -0.011 0.820 0.929 0.643 CB 1.240 15 residues pruned to eliminate duplicates Z: 6 2.545 1.564 0.240 0.513 0.600 0.400 N 0.965 6 residues pruned to eliminate duplicates Z: 8 3.595 1.670 0.275 0.279 0.857 0.571 CB 0.956 Z: 8 7.463 1.767 0.493 0.672 1.000 0.714 CB 0.913 8 residues pruned to eliminate duplicates Z: 10 2.921 1.646 -0.019 0.289 0.778 0.444 CB 0.983 10 residues pruned to eliminate duplicates 6 0.956 1.493 -0.240 0.625 1.000 0.400 CB 0.335 ? Z: 7 6.277 1.668 0.371 0.545 1.000 0.667 O 1.072 Z: 10 5.611 1.713 -0.017 0.309 1.000 0.778 CB 1.373 Z: 8 3.669 1.377 0.426 0.514 0.714 0.571 CB 0.975 Z: 6 2.334 1.514 0.352 0.271 0.600 0.200 CB 1.103 Z: 10 8.998 1.596 0.476 0.860 1.000 0.889 N 0.937 16 residues pruned to eliminate duplicates Z: 11 2.660 1.748 0.204 0.262 0.600 0.400 CB 0.875 Z: 13 7.057 1.758 0.010 0.821 1.000 0.750 O 0.868 13 residues pruned to eliminate duplicates 7 1.840 1.212 0.098 0.381 0.667 0.333 CB 0.961 ? Z: 7 3.350 1.601 0.404 0.243 0.667 0.167 CB 1.228 Z: 14 5.932 1.777 0.412 0.408 0.769 0.385 CB 0.939 14 residues pruned to eliminate duplicates Z: 12 4.820 1.758 0.039 0.347 0.818 0.364 CB 1.147 12 residues pruned to eliminate duplicates 7 1.780 1.247 1.024 0.194 0.833 0.333 O 0.498 ? Z: 6 6.226 1.252 0.664 0.666 1.000 0.600 C 1.147 Z: 7 2.200 1.495 0.473 0.104 0.667 0.333 CB 1.014 Z: 13 5.152 1.519 0.657 0.374 0.750 0.333 N 0.902 Z: 8 3.976 1.572 0.228 0.196 1.000 0.429 CB 1.119 Using tripeptides from previous cycle as seeds Z: 10 8.299 1.953 -0.062 0.803 0.889 0.667 CB 1.305 10 residues pruned to eliminate duplicates Z: 12 11.238 1.871 0.118 0.724 0.909 0.727 O 1.456 10 residues pruned to eliminate duplicates Z: 13 10.505 2.003 0.119 0.744 0.833 0.833 CB 1.305 13 residues pruned to eliminate duplicates Z: 14 11.999 1.946 0.187 0.770 1.000 0.538 CB 1.135 14 residues pruned to eliminate duplicates Z: 11 12.828 2.016 0.106 0.823 1.000 0.800 CB 1.375 11 residues pruned to eliminate duplicates Z: 12 13.847 1.994 0.365 0.780 0.909 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 12 13.617 1.979 0.335 0.788 0.818 0.636 CB 1.475 12 residues pruned to eliminate duplicates Z: 10 11.942 1.993 0.376 0.719 0.889 0.444 CB 1.340 11 residues pruned to eliminate duplicates Z: 7 7.143 1.748 0.302 0.659 0.833 0.500 N 1.326 7 residues pruned to eliminate duplicates Z: 8 4.942 1.614 0.034 0.600 1.000 0.286 CB 1.017 8 residues pruned to eliminate duplicates Z: 11 9.047 1.903 0.381 0.583 0.800 0.500 N 1.256 11 residues pruned to eliminate duplicates Z: 14 5.607 1.931 -0.002 0.284 0.769 0.538 CB 1.338 14 residues pruned to eliminate duplicates Z: 10 3.915 1.848 0.095 0.297 0.778 0.111 CB 1.040 10 residues pruned to eliminate duplicates Z: 8 4.461 1.914 0.046 0.292 0.857 0.286 CB 1.241 8 residues pruned to eliminate duplicates Z: 15 7.037 1.972 0.122 0.423 0.714 0.500 CB 1.289 15 residues pruned to eliminate duplicates Z: 13 7.887 1.999 0.115 0.401 0.833 0.250 CB 1.360 13 residues pruned to eliminate duplicates Z: 14 7.188 1.994 0.177 0.289 0.769 0.308 CB 1.401 14 residues pruned to eliminate duplicates Z: 12 6.199 1.958 0.053 0.381 0.818 0.636 CB 1.257 12 residues pruned to eliminate duplicates Z: 14 9.824 1.977 0.185 0.517 0.769 0.538 CB 1.488 14 residues pruned to eliminate duplicates Z: 19 7.913 1.894 0.004 0.412 0.778 0.333 CB 1.383 18 residues pruned to eliminate duplicates Z: 8 9.365 1.867 0.265 0.732 0.857 0.571 O 1.419 8 residues pruned to eliminate duplicates Z: 9 9.012 1.835 0.678 0.561 0.750 0.375 N 1.300 9 residues pruned to eliminate duplicates Z: 9 11.805 1.929 0.546 0.587 0.875 0.375 N 1.471 9 residues pruned to eliminate duplicates Z: 6 9.185 1.967 0.833 0.437 0.800 0.800 N 1.520 7 residues pruned to eliminate duplicates Z: 8 11.335 1.957 0.366 0.736 1.000 0.429 N 1.297 8 residues pruned to eliminate duplicates Z: 8 10.268 1.995 0.136 0.734 1.000 0.714 N 1.388 8 residues pruned to eliminate duplicates Z: 7 12.929 1.976 0.537 0.684 1.000 0.500 N 1.468 7 residues pruned to eliminate duplicates Z: 10 7.081 2.004 0.152 0.586 0.778 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 8 5.623 2.113 0.132 0.440 0.714 0.286 CB 1.324 8 residues pruned to eliminate duplicates Z: 8 5.598 2.081 0.043 0.591 1.000 0.429 CB 0.894 8 residues pruned to eliminate duplicates Z: 11 9.436 1.981 0.098 0.547 1.000 0.500 CB 1.311 18 residues pruned to eliminate duplicates Z: 13 11.731 1.869 0.261 0.750 0.833 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 17 11.035 1.963 0.091 0.625 0.812 0.438 CB 1.411 17 residues pruned to eliminate duplicates Z: 18 12.155 1.940 0.117 0.634 0.882 0.647 CB 1.360 18 residues pruned to eliminate duplicates Z: 10 11.812 1.911 0.230 0.801 1.000 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 15 13.289 1.966 0.182 0.735 0.929 0.429 CB 1.333 15 residues pruned to eliminate duplicates Z: 11 12.374 1.852 0.334 0.791 1.000 0.700 CB 1.226 11 residues pruned to eliminate duplicates Z: 12 8.280 1.829 0.102 0.507 0.909 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 8 6.910 1.901 0.100 0.670 0.857 0.429 N 1.246 8 residues pruned to eliminate duplicates Z: 10 13.640 1.857 0.368 0.813 1.000 0.556 CB 1.363 10 residues pruned to eliminate duplicates Z: 12 8.860 1.965 0.042 0.588 0.909 0.455 CB 1.320 12 residues pruned to eliminate duplicates Z: 9 7.730 1.747 0.296 0.391 1.000 0.625 CB 1.354 10 residues pruned to eliminate duplicates Z: 7 5.537 1.815 0.357 0.361 0.667 0.500 O 1.600 7 residues pruned to eliminate duplicates Z: 9 5.634 1.701 0.194 0.264 1.000 0.750 N 1.283 9 residues pruned to eliminate duplicates Z: 12 7.045 1.637 0.155 0.332 1.000 0.636 CB 1.350 11 residues pruned to eliminate duplicates Z: 8 4.828 1.554 0.306 0.490 1.000 0.286 N 0.908 Z: 6 5.090 1.929 0.397 0.323 0.800 0.200 N 1.283 8 residues pruned to eliminate duplicates Z: 9 3.793 1.780 0.091 0.241 0.750 0.250 N 1.242 9 residues pruned to eliminate duplicates Z: 8 4.890 1.925 0.272 0.239 0.714 0.286 N 1.430 7 residues pruned to eliminate duplicates Z: 15 9.159 1.778 0.427 0.338 0.857 0.357 N 1.342 20 residues pruned to eliminate duplicates Z: 7 4.554 1.760 0.413 0.398 0.667 0.500 N 1.249 7 residues pruned to eliminate duplicates Z: 16 8.333 1.768 0.425 0.288 0.867 0.267 N 1.250 16 residues pruned to eliminate duplicates Z: 17 6.806 1.770 0.186 0.278 0.812 0.375 N 1.282 14 residues pruned to eliminate duplicates Z: 8 4.504 1.290 0.535 0.560 1.000 0.571 N 0.810 78 residues left after pruning, divided into chains as follows: A: 12 B: 19 C: 8 D: 17 E: 10 F: 12 CC for partial structure against native data = 11.00 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.435, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 954 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 3.739 1.998 -0.097 0.424 0.556 0.333 CB 1.346 B: 11 6.572 1.813 0.191 0.795 0.800 0.800 CB 0.929 C: 17 9.937 1.924 0.061 0.621 0.938 0.562 CB 1.158 10 residues pruned to eliminate duplicates D: 14 5.380 1.965 0.136 0.299 0.846 0.615 CB 0.989 E: 6 3.205 2.105 0.057 0.664 0.600 0.600 CB 0.923 6 residues pruned to eliminate duplicates F: 10 5.795 1.828 0.036 0.684 0.778 0.778 CB 1.107 10 residues pruned to eliminate duplicates G: 6 4.706 1.785 0.235 0.391 1.000 0.600 CB 1.072 H: 19 6.783 1.831 0.265 0.352 0.667 0.389 CB 1.216 22 residues pruned to eliminate duplicates I: 7 4.250 1.774 0.029 0.722 0.667 0.667 O 1.167 J: 13 9.170 1.806 0.250 0.764 0.917 0.583 CB 1.012 11 residues pruned to eliminate duplicates K: 8 5.591 1.717 0.457 0.673 0.857 0.714 CB 0.841 L: 15 8.700 1.905 0.257 0.402 0.857 0.500 CB 1.256 14 residues pruned to eliminate duplicates M: 10 9.236 1.758 0.333 0.817 0.778 0.778 N 1.282 N: 7 6.314 1.803 0.307 0.377 0.833 0.667 N 1.496 O: 12 7.919 1.734 0.257 0.441 1.000 0.636 CB 1.164 8 residues pruned to eliminate duplicates P: 9 7.636 1.762 0.364 0.379 0.875 0.500 CB 1.461 Q: 11 7.083 1.764 0.225 0.442 0.800 0.400 N 1.374 R: 20 6.184 1.851 0.213 0.298 0.684 0.526 CB 1.156 20 residues pruned to eliminate duplicates S: 10 6.499 1.597 0.258 0.840 0.889 0.778 N 0.905 18 residues pruned to eliminate duplicates T: 6 4.956 1.400 0.690 0.435 1.000 0.400 CA 1.002 U: 15 5.195 1.754 0.496 0.311 0.500 0.286 CB 1.305 6 1.909 1.527 0.631 0.335 0.400 0.400 CA 1.026 ? V: 14 11.045 1.796 0.257 0.857 0.923 0.846 CB 1.082 12 residues pruned to eliminate duplicates W: 6 3.311 1.294 0.264 0.519 1.000 0.400 C 0.889 X: 6 9.189 1.904 0.208 0.800 1.000 0.800 N 1.374 Y: 9 3.100 1.485 0.716 0.177 0.625 0.625 CB 1.017 Z: 9 8.303 1.835 0.194 0.371 1.000 0.750 CB 1.539 9 residues pruned to eliminate duplicates Z: 16 4.567 1.874 0.173 0.307 0.600 0.333 CB 1.108 16 residues pruned to eliminate duplicates Z: 9 6.435 1.935 0.500 0.416 0.625 0.375 CB 1.370 8 residues pruned to eliminate duplicates Z: 10 11.081 1.825 0.200 0.799 1.000 0.778 CB 1.298 6 residues pruned to eliminate duplicates Z: 11 9.127 1.748 0.605 0.260 0.900 0.400 N 1.504 Z: 8 5.910 1.617 0.531 0.587 0.714 0.714 CB 1.163 6 residues pruned to eliminate duplicates Z: 6 3.876 1.742 0.478 0.455 0.600 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 2.300 1.234 0.573 0.468 0.800 0.600 N 0.685 7 1.896 1.359 0.871 0.240 0.500 0.333 CB 0.822 ? Z: 8 2.965 1.549 0.302 0.330 0.571 0.143 O 1.172 Z: 12 7.908 1.750 0.065 0.530 1.000 0.455 CB 1.242 10 residues pruned to eliminate duplicates Z: 7 2.011 1.681 0.698 0.239 0.500 0.500 CB 0.779 Z: 9 6.348 1.513 0.192 0.500 1.000 0.625 N 1.245 9 residues pruned to eliminate duplicates Z: 6 4.040 1.378 0.154 0.502 1.000 0.600 CB 1.134 Z: 7 2.361 1.526 0.387 0.260 0.500 0.333 O 1.198 Z: 9 4.662 1.454 0.401 0.679 0.875 0.875 N 0.784 9 residues pruned to eliminate duplicates Z: 8 4.499 1.599 0.273 0.582 0.714 0.571 CB 1.081 Z: 7 5.574 1.682 0.683 0.329 0.833 0.500 CB 1.164 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.677 1.851 0.242 0.618 1.000 0.429 CB 1.277 Z: 14 12.314 1.898 0.253 0.787 0.923 0.615 CB 1.208 23 residues pruned to eliminate duplicates Z: 10 12.017 1.890 0.292 0.838 1.000 0.667 CB 1.227 10 residues pruned to eliminate duplicates Z: 12 9.696 1.912 0.310 0.573 0.727 0.273 CB 1.496 12 residues pruned to eliminate duplicates Z: 12 15.276 1.982 0.441 0.728 1.000 0.455 CB 1.313 12 residues pruned to eliminate duplicates Z: 12 10.370 1.962 0.223 0.732 0.818 0.727 CB 1.292 12 residues pruned to eliminate duplicates Z: 7 2.888 1.975 -0.030 0.393 0.500 0.167 O 1.378 7 residues pruned to eliminate duplicates Z: 11 7.426 1.798 0.220 0.540 0.800 0.500 N 1.286 11 residues pruned to eliminate duplicates Z: 11 8.627 1.945 0.362 0.626 0.700 0.500 N 1.307 11 residues pruned to eliminate duplicates 8 1.659 1.792 0.638 0.088 0.286 0.143 N 1.272 ? 7 1.453 1.876 0.324 0.187 0.500 0.000 CB 0.695 ? Z: 16 4.751 1.978 0.214 0.214 0.600 0.333 CB 1.191 16 residues pruned to eliminate duplicates Z: 6 3.373 1.902 0.302 0.304 0.600 0.000 CB 1.263 6 residues pruned to eliminate duplicates Z: 9 2.923 1.833 0.339 0.264 0.500 0.250 CB 1.102 8 residues pruned to eliminate duplicates Z: 6 3.279 1.383 0.146 0.490 1.000 0.800 CB 0.935 Z: 6 3.684 1.558 0.281 0.382 1.000 0.600 CB 0.935 6 1.884 1.504 -0.102 0.328 1.000 0.600 O 0.754 ? Z: 8 9.190 1.964 0.132 0.778 1.000 0.714 CB 1.222 8 residues pruned to eliminate duplicates Z: 16 6.927 1.700 0.616 0.234 0.667 0.333 CB 1.331 6 residues pruned to eliminate duplicates Z: 7 12.916 1.980 1.005 0.608 0.833 0.500 CB 1.438 15 residues pruned to eliminate duplicates Z: 9 11.672 1.889 0.245 0.757 1.000 0.875 CB 1.396 8 residues pruned to eliminate duplicates Z: 7 10.546 1.931 0.190 0.793 1.000 0.833 N 1.448 7 residues pruned to eliminate duplicates Z: 11 7.091 1.874 0.194 0.464 0.800 0.700 N 1.298 11 residues pruned to eliminate duplicates Z: 17 12.742 1.990 0.061 0.698 0.875 0.625 CB 1.440 19 residues pruned to eliminate duplicates Z: 11 8.495 1.963 0.061 0.588 1.000 0.400 CB 1.185 11 residues pruned to eliminate duplicates Z: 11 5.137 1.956 -0.026 0.443 0.800 0.400 CB 1.130 11 residues pruned to eliminate duplicates Z: 14 8.873 1.868 0.181 0.499 0.846 0.462 CB 1.320 14 residues pruned to eliminate duplicates Z: 9 3.283 1.877 -0.120 0.446 0.625 0.375 CB 1.189 9 residues pruned to eliminate duplicates Z: 18 12.024 1.932 0.130 0.617 0.882 0.529 CB 1.355 18 residues pruned to eliminate duplicates Z: 19 10.953 1.899 0.042 0.659 0.889 0.556 CB 1.267 19 residues pruned to eliminate duplicates Z: 17 11.769 2.005 0.024 0.673 0.875 0.625 CB 1.396 17 residues pruned to eliminate duplicates Z: 17 11.057 1.986 0.070 0.632 0.812 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 12 11.738 1.806 0.347 0.715 1.000 0.455 N 1.198 12 residues pruned to eliminate duplicates Z: 12 10.754 1.770 0.330 0.743 0.909 0.636 N 1.218 12 residues pruned to eliminate duplicates Z: 12 7.793 1.811 0.097 0.596 0.909 0.545 CB 1.187 12 residues pruned to eliminate duplicates Z: 8 7.546 1.783 0.318 0.706 0.857 0.714 N 1.174 7 residues pruned to eliminate duplicates Z: 11 13.403 1.780 0.525 0.777 1.000 0.600 CB 1.223 11 residues pruned to eliminate duplicates Z: 6 6.568 1.692 0.219 0.646 1.000 0.200 N 1.243 6 residues pruned to eliminate duplicates Z: 11 5.532 1.444 0.403 0.464 0.900 0.500 N 0.995 9 residues pruned to eliminate duplicates Z: 7 3.694 1.443 0.345 0.320 0.833 0.167 CB 1.136 9 residues pruned to eliminate duplicates Z: 7 5.238 1.722 0.598 0.239 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 16 5.912 1.786 0.118 0.298 0.933 0.667 CB 1.027 16 residues pruned to eliminate duplicates Z: 10 6.780 1.783 0.032 0.429 1.000 0.889 CB 1.322 10 residues pruned to eliminate duplicates Z: 11 6.699 1.792 0.082 0.364 0.900 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 15 6.355 1.700 0.187 0.250 1.000 0.786 CB 1.122 15 residues pruned to eliminate duplicates Z: 11 6.329 1.649 0.179 0.346 0.900 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 6 4.341 1.928 0.108 0.322 0.800 0.200 CB 1.382 5 residues pruned to eliminate duplicates Z: 7 2.177 1.775 0.260 0.210 0.500 0.333 N 1.120 7 residues pruned to eliminate duplicates Z: 8 4.937 1.934 0.304 0.298 0.714 0.429 N 1.299 8 residues pruned to eliminate duplicates Z: 10 6.313 1.779 0.381 0.312 0.778 0.333 CB 1.356 10 residues pruned to eliminate duplicates Z: 12 8.208 1.890 0.496 0.222 0.818 0.182 N 1.481 12 residues pruned to eliminate duplicates Z: 7 6.934 1.556 0.776 0.465 0.833 0.333 CA 1.274 9 residues pruned to eliminate duplicates Z: 8 6.378 1.475 0.814 0.482 0.857 0.286 CB 1.071 8 residues pruned to eliminate duplicates Z: 11 4.543 1.709 0.444 0.118 0.700 0.600 CB 1.347 9 residues pruned to eliminate duplicates Z: 6 6.104 1.423 0.628 0.625 1.000 1.000 N 1.047 6 residues pruned to eliminate duplicates 82 residues left after pruning, divided into chains as follows: A: 13 B: 19 C: 9 D: 18 E: 11 F: 12 CC for partial structure against native data = 11.25 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.442, Connect. = 0.625 for dens.mod. cycle 1 = 0.303, Contrast = 0.508, Connect. = 0.652 for dens.mod. cycle 2 = 0.303, Contrast = 0.579, Connect. = 0.692 for dens.mod. cycle 3 = 0.303, Contrast = 0.591, Connect. = 0.703 for dens.mod. cycle 4 = 0.303, Contrast = 0.600, Connect. = 0.709 for dens.mod. cycle 5 = 0.303, Contrast = 0.603, Connect. = 0.713 for dens.mod. cycle 6 = 0.303, Contrast = 0.606, Connect. = 0.716 for dens.mod. cycle 7 = 0.303, Contrast = 0.606, Connect. = 0.719 for dens.mod. cycle 8 = 0.303, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 9 = 0.303, Contrast = 0.607, Connect. = 0.722 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.45 - 5.12 - 4.48 - 4.08 - 3.78 - 3.56 - 3.38 - 3.24 - 3.11 - 3.00 0.556 0.603 0.751 0.717 0.731 0.744 0.728 0.700 0.660 0.641 0.741 0.755 0.920 0.874 0.901 0.910 0.912 0.891 0.873 0.866 N 821 822 825 814 849 803 851 788 866 762 Estimated mean FOM = 0.683 Pseudo-free CC = 70.47 % Best trace (cycle 1 with CC 21.32%) was saved as ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 2.4 - FFTs and peak-searches 24.4 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 1360.9 - Tripeptide search 3647.4 - Chain tracing 0.0 - NCS analysis 8.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:12:31 Total time: 5044.53 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 84.54 Used memory is bytes: 22794672